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srDFT_G2/G09/Large_core/Molecules/vtz/H2S.out
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Entering Gaussian System, Link 0=g09
Input=H2S.inp
Output=H2S.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192525.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192526.
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
27-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVTZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Mar 27 02:46:20 2019, MaxMem= 0 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
S
X 1 1.
H 1 R 2 A
H 1 R 2 A 3 180. 0
Variables:
R 1.34532
A 46.20926
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 1 1
AtmWgt= 31.9720718 1.0078250 1.0078250
NucSpn= 0 1 1
AtZEff= 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460 2.7928460
AtZNuc= 16.0000000 1.0000000 1.0000000
Leave Link 101 at Wed Mar 27 02:46:20 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 0.000000 0.000000 0.000000
2 1 0 0.971148 0.000000 0.930996
3 1 0 -0.971148 0.000000 0.930996
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 S 0.000000
2 H 1.345318 0.000000
3 H 1.345318 1.942295 0.000000
Stoichiometry H2S
Framework group C2V[C2(S),SGV(H2)]
Deg. of freedom 2
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 0.000000 0.000000 0.103444
2 1 0 0.000000 0.971148 -0.827552
3 1 0 0.000000 -0.971148 -0.827552
---------------------------------------------------------------------
Rotational constants (GHZ): 307.5089473 265.8468824 142.5821291
Leave Link 202 at Wed Mar 27 02:46:20 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 13 primitive shells out of 76 were deleted.
AO basis set (Overlap normalization):
Atom S1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.195480818068
0.3741000000D+06 0.5425113228D-04
0.5605000000D+05 0.4211790315D-03
0.1276000000D+05 0.2208660086D-02
0.3615000000D+04 0.9199598750D-02
0.1183000000D+04 0.3213735190D-01
0.4288000000D+03 0.9474510879D-01
0.1678000000D+03 0.2238325198D+00
0.6947000000D+02 0.3748153925D+00
0.2984000000D+02 0.3296923919D+00
0.1272000000D+02 0.8466651172D-01
0.5244000000D+01 -0.1203631365D-02
Atom S1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.195480818068
0.3615000000D+04 -0.6417861173D-05
0.1183000000D+04 -0.1906784738D-03
0.4288000000D+03 -0.1488973130D-02
0.1678000000D+03 -0.1015373592D-01
0.6947000000D+02 -0.4321086128D-01
0.2984000000D+02 -0.1051992395D+00
0.1272000000D+02 0.3204684289D-01
0.5244000000D+01 0.5225213045D+00
0.2219000000D+01 0.5465588535D+00
Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.195480818068
0.1183000000D+04 0.4301058736D-05
0.1678000000D+03 0.2119665796D-03
0.6947000000D+02 0.8527390273D-03
0.2984000000D+02 0.4419341710D-02
0.1272000000D+02 -0.1086181378D-02
0.5244000000D+01 -0.7362011711D-01
0.2219000000D+01 -0.3499851706D+00
0.3490000000D+00 0.1160022394D+01
Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.195480818068
0.7767000000D+00 0.1000000000D+01
Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.195480818068
0.1322000000D+00 0.1000000000D+01
Atom S1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.195480818068
0.5744000000D+03 0.2495012134D-02
0.1358000000D+03 0.1985550782D-01
0.4319000000D+02 0.9117959218D-01
0.1587000000D+02 0.2622309055D+00
0.6208000000D+01 0.4468316811D+00
0.2483000000D+01 0.3655010168D+00
Atom S1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.195480818068
0.1358000000D+03 -0.7091748681D-05
0.4319000000D+02 -0.1065836619D-02
0.1587000000D+02 -0.5910788532D-02
0.6208000000D+01 -0.2268816359D-01
0.2483000000D+01 -0.1079400613D-01
0.3229000000D+00 0.1005933734D+01
Atom S1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.195480818068
0.8688000000D+00 0.1000000000D+01
Atom S1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.195480818068
0.1098000000D+00 0.1000000000D+01
Atom S1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.195480818068
0.2690000000D+00 0.1000000000D+01
Atom S1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.195480818068
0.8190000000D+00 0.1000000000D+01
Atom S1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.195480818068
0.5570000000D+00 0.1000000000D+01
Atom H2 Shell 13 S 3 bf 35 - 35 0.000000000000 1.835203005100 -1.563846544547
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H2 Shell 14 S 1 bf 36 - 36 0.000000000000 1.835203005100 -1.563846544547
0.3258000000D+00 0.1000000000D+01
Atom H2 Shell 15 S 1 bf 37 - 37 0.000000000000 1.835203005100 -1.563846544547
0.1027000000D+00 0.1000000000D+01
Atom H2 Shell 16 P 1 bf 38 - 40 0.000000000000 1.835203005100 -1.563846544547
0.1407000000D+01 0.1000000000D+01
Atom H2 Shell 17 P 1 bf 41 - 43 0.000000000000 1.835203005100 -1.563846544547
0.3880000000D+00 0.1000000000D+01
Atom H2 Shell 18 D 1 bf 44 - 48 0.000000000000 1.835203005100 -1.563846544547
0.1057000000D+01 0.1000000000D+01
Atom H3 Shell 19 S 3 bf 49 - 49 0.000000000000 -1.835203005100 -1.563846544547
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H3 Shell 20 S 1 bf 50 - 50 0.000000000000 -1.835203005100 -1.563846544547
0.3258000000D+00 0.1000000000D+01
Atom H3 Shell 21 S 1 bf 51 - 51 0.000000000000 -1.835203005100 -1.563846544547
0.1027000000D+00 0.1000000000D+01
Atom H3 Shell 22 P 1 bf 52 - 54 0.000000000000 -1.835203005100 -1.563846544547
0.1407000000D+01 0.1000000000D+01
Atom H3 Shell 23 P 1 bf 55 - 57 0.000000000000 -1.835203005100 -1.563846544547
0.3880000000D+00 0.1000000000D+01
Atom H3 Shell 24 D 1 bf 58 - 62 0.000000000000 -1.835203005100 -1.563846544547
0.1057000000D+01 0.1000000000D+01
There are 29 symmetry adapted cartesian basis functions of A1 symmetry.
There are 7 symmetry adapted cartesian basis functions of A2 symmetry.
There are 13 symmetry adapted cartesian basis functions of B1 symmetry.
There are 20 symmetry adapted cartesian basis functions of B2 symmetry.
There are 25 symmetry adapted basis functions of A1 symmetry.
There are 7 symmetry adapted basis functions of A2 symmetry.
There are 12 symmetry adapted basis functions of B1 symmetry.
There are 18 symmetry adapted basis functions of B2 symmetry.
62 basis functions, 128 primitive gaussians, 69 cartesian basis functions
9 alpha electrons 9 beta electrons
nuclear repulsion energy 12.8595610991 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 Wed Mar 27 02:46:20 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 62 RedAO= T EigKep= 4.75D-03 NBF= 25 7 12 18
NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 25 7 12 18
Leave Link 302 at Wed Mar 27 02:46:21 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Mar 27 02:46:21 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.03D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -398.368542446641
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
Virtual (B2) (A1) (B2) (A1) (A1) (A1) (A2) (B1) (B1) (B2)
(A1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A1)
(A2) (B1) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A2)
(A1) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B1)
(B1) (B2) (A2) (A1) (A1) (B2) (A2) (B1) (B2) (A1)
(A1) (B2) (A1)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Wed Mar 27 02:46:21 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3934232.
IVT= 33899 IEndB= 33899 NGot= 33554432 MDV= 32531036
LenX= 32531036 LenY= 32525834
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= 1953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -398.687567850089
DIIS: error= 5.57D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -398.687567850089 IErMin= 1 ErrMin= 5.57D-02
ErrMax= 5.57D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.68D-02 BMatP= 9.68D-02
IDIUse=3 WtCom= 4.43D-01 WtEn= 5.57D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.513 Goal= None Shift= 0.000
GapD= 0.513 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=2.58D-03 MaxDP=6.38D-02 OVMax= 3.89D-02
Cycle 2 Pass 1 IDiag 1:
E= -398.711984274992 Delta-E= -0.024416424903 Rises=F Damp=F
DIIS: error= 3.34D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -398.711984274992 IErMin= 2 ErrMin= 3.34D-03
ErrMax= 3.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-04 BMatP= 9.68D-02
IDIUse=3 WtCom= 9.67D-01 WtEn= 3.34D-02
Coeff-Com: -0.943D-02 0.101D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.912D-02 0.101D+01
Gap= 0.517 Goal= None Shift= 0.000
RMSDP=4.95D-04 MaxDP=1.11D-02 DE=-2.44D-02 OVMax= 1.10D-02
Cycle 3 Pass 1 IDiag 1:
E= -398.712688102220 Delta-E= -0.000703827228 Rises=F Damp=F
DIIS: error= 1.55D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -398.712688102220 IErMin= 3 ErrMin= 1.55D-03
ErrMax= 1.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-05 BMatP= 5.83D-04
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.55D-02
Coeff-Com: -0.132D-02 0.125D+00 0.876D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.130D-02 0.123D+00 0.878D+00
Gap= 0.511 Goal= None Shift= 0.000
RMSDP=9.02D-05 MaxDP=1.11D-03 DE=-7.04D-04 OVMax= 4.05D-03
Cycle 4 Pass 1 IDiag 1:
E= -398.712766288657 Delta-E= -0.000078186437 Rises=F Damp=F
DIIS: error= 5.73D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -398.712766288657 IErMin= 4 ErrMin= 5.73D-04
ErrMax= 5.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-06 BMatP= 5.59D-05
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.73D-03
Coeff-Com: -0.117D-02-0.821D-01-0.639D-01 0.115D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.116D-02-0.817D-01-0.636D-01 0.115D+01
Gap= 0.512 Goal= None Shift= 0.000
RMSDP=4.69D-05 MaxDP=6.83D-04 DE=-7.82D-05 OVMax= 1.85D-03
Cycle 5 Pass 1 IDiag 1:
E= -398.712781037835 Delta-E= -0.000014749178 Rises=F Damp=F
DIIS: error= 1.59D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -398.712781037835 IErMin= 5 ErrMin= 1.59D-04
ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-07 BMatP= 5.73D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03
Coeff-Com: 0.670D-03 0.607D-02-0.205D-01-0.287D+00 0.130D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.669D-03 0.606D-02-0.205D-01-0.286D+00 0.130D+01
Gap= 0.512 Goal= None Shift= 0.000
RMSDP=1.41D-05 MaxDP=1.87D-04 DE=-1.47D-05 OVMax= 6.86D-04
Cycle 6 Pass 1 IDiag 1:
E= -398.712782045991 Delta-E= -0.000001008156 Rises=F Damp=F
DIIS: error= 2.26D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -398.712782045991 IErMin= 6 ErrMin= 2.26D-05
ErrMax= 2.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-09 BMatP= 2.89D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.254D-05 0.156D-02 0.482D-02-0.144D-01-0.764D-01 0.108D+01
Coeff: -0.254D-05 0.156D-02 0.482D-02-0.144D-01-0.764D-01 0.108D+01
Gap= 0.512 Goal= None Shift= 0.000
RMSDP=2.01D-06 MaxDP=2.62D-05 DE=-1.01D-06 OVMax= 6.90D-05
Cycle 7 Pass 1 IDiag 1:
E= -398.712782061566 Delta-E= -0.000000015575 Rises=F Damp=F
DIIS: error= 3.06D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -398.712782061566 IErMin= 7 ErrMin= 3.06D-06
ErrMax= 3.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-10 BMatP= 6.65D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.478D-04-0.593D-03 0.743D-03 0.209D-01-0.817D-01-0.743D-01
Coeff-Com: 0.114D+01
Coeff: -0.478D-04-0.593D-03 0.743D-03 0.209D-01-0.817D-01-0.743D-01
Coeff: 0.114D+01
Gap= 0.512 Goal= None Shift= 0.000
RMSDP=6.22D-07 MaxDP=8.51D-06 DE=-1.56D-08 OVMax= 1.38D-05
Cycle 8 Pass 1 IDiag 1:
E= -398.712782062466 Delta-E= -0.000000000901 Rises=F Damp=F
DIIS: error= 6.49D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -398.712782062466 IErMin= 8 ErrMin= 6.49D-07
ErrMax= 6.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-12 BMatP= 3.47D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.112D-04 0.130D-03-0.277D-03-0.486D-02 0.211D-01-0.548D-03
Coeff-Com: -0.271D+00 0.126D+01
Coeff: 0.112D-04 0.130D-03-0.277D-03-0.486D-02 0.211D-01-0.548D-03
Coeff: -0.271D+00 0.126D+01
Gap= 0.512 Goal= None Shift= 0.000
RMSDP=7.18D-08 MaxDP=2.03D-06 DE=-9.01D-10 OVMax= 2.72D-06
Cycle 9 Pass 1 IDiag 1:
E= -398.712782062488 Delta-E= -0.000000000021 Rises=F Damp=F
DIIS: error= 1.29D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -398.712782062488 IErMin= 9 ErrMin= 1.29D-07
ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-13 BMatP= 7.03D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.169D-05-0.178D-04 0.535D-04 0.756D-03-0.366D-02 0.572D-02
Coeff-Com: 0.335D-01-0.426D+00 0.139D+01
Coeff: -0.169D-05-0.178D-04 0.535D-04 0.756D-03-0.366D-02 0.572D-02
Coeff: 0.335D-01-0.426D+00 0.139D+01
Gap= 0.512 Goal= None Shift= 0.000
RMSDP=1.82D-08 MaxDP=3.41D-07 DE=-2.11D-11 OVMax= 8.08D-07
Cycle 10 Pass 1 IDiag 1:
E= -398.712782062489 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 1.11D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -398.712782062489 IErMin=10 ErrMin= 1.11D-08
ErrMax= 1.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-15 BMatP= 4.01D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.290D-06 0.223D-05-0.662D-05-0.123D-03 0.602D-03-0.117D-02
Coeff-Com: -0.540D-02 0.877D-01-0.327D+00 0.124D+01
Coeff: 0.290D-06 0.223D-05-0.662D-05-0.123D-03 0.602D-03-0.117D-02
Coeff: -0.540D-02 0.877D-01-0.327D+00 0.124D+01
Gap= 0.512 Goal= None Shift= 0.000
RMSDP=2.14D-09 MaxDP=3.05D-08 DE=-1.93D-12 OVMax= 6.14D-08
SCF Done: E(ROHF) = -398.712782062 A.U. after 10 cycles
NFock= 10 Conv=0.21D-08 -V/T= 2.0001
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 3.986836988163D+02 PE=-9.751913192954D+02 EE= 1.649352773175D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Mar 27 02:46:23 2019, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 1.03D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 4.82D-04
Largest core mixing into a valence orbital is 1.43D-04
Largest valence mixing into a core orbital is 4.82D-04
Largest core mixing into a valence orbital is 1.43D-04
Range of M.O.s used for correlation: 6 62
NBasis= 62 NAE= 9 NBE= 9 NFC= 5 NFV= 0
NROrb= 57 NOA= 4 NOB= 4 NVA= 53 NVB= 53
Singles contribution to E2= -0.2589177192D-15
Leave Link 801 at Wed Mar 27 02:46:24 2019, MaxMem= 33554432 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 4 LenV= 33244218
LASXX= 88542 LTotXX= 88542 LenRXX= 183223
LTotAB= 94681 MaxLAS= 395352 LenRXY= 0
NonZer= 271765 LenScr= 786432 LnRSAI= 395352
LnScr1= 1179648 LExtra= 0 Total= 2544655
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 4.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 4 LenV= 33244218
LASXX= 88542 LTotXX= 88542 LenRXX= 170379
LTotAB= 81837 MaxLAS= 395352 LenRXY= 0
NonZer= 258921 LenScr= 720896 LnRSAI= 395352
LnScr1= 1179648 LExtra= 0 Total= 2466275
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 4.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.8555518444D-02 E2= -0.1964070445D-01
alpha-beta T2 = 0.5863236289D-01 E2= -0.1514805238D+00
beta-beta T2 = 0.8555518444D-02 E2= -0.1964070445D-01
ANorm= 0.1037180505D+01
E2 = -0.1907619327D+00 EUMP2 = -0.39890354399520D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.39871278206D+03 E(PMP2)= -0.39890354400D+03
Leave Link 804 at Wed Mar 27 02:46:25 2019, MaxMem= 33554432 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 5 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=3855107.
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= 1953 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= 44
NAB= 16 NAA= 6 NBB= 6.
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
MP4(R+Q)= 0.28430570D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 4.5375918D-02 conv= 1.00D-05.
RLE energy= -0.1855020793
E3= -0.23021575D-01 EROMP3= -0.39892656557D+03
E4(SDQ)= -0.11543220D-02 ROMP4(SDQ)= -0.39892771989D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.18535294 E(Corr)= -398.89813500
NORM(A)= 0.10348488D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.0927161D-01 conv= 1.00D-05.
RLE energy= -0.1918719770
DE(Corr)= -0.20795969 E(CORR)= -398.92074175 Delta=-2.26D-02
NORM(A)= 0.10374845D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.6497603D-01 conv= 1.00D-05.
RLE energy= -0.2041295519
DE(Corr)= -0.20936604 E(CORR)= -398.92214811 Delta=-1.41D-03
NORM(A)= 0.10434356D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 7.8097064D-02 conv= 1.00D-05.
RLE energy= -0.2129960448
DE(Corr)= -0.21216777 E(CORR)= -398.92494983 Delta=-2.80D-03
NORM(A)= 0.10485381D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.2686199D-02 conv= 1.00D-05.
RLE energy= -0.2144050500
DE(Corr)= -0.21432277 E(CORR)= -398.92710483 Delta=-2.16D-03
NORM(A)= 0.10494267D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.3913708D-03 conv= 1.00D-05.
RLE energy= -0.2147194454
DE(Corr)= -0.21464648 E(CORR)= -398.92742854 Delta=-3.24D-04
NORM(A)= 0.10496236D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.1949155D-04 conv= 1.00D-05.
RLE energy= -0.2147191946
DE(Corr)= -0.21471959 E(CORR)= -398.92750166 Delta=-7.31D-05
NORM(A)= 0.10496246D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 5.6523274D-05 conv= 1.00D-05.
RLE energy= -0.2147196711
DE(Corr)= -0.21471952 E(CORR)= -398.92750158 Delta= 7.58D-08
NORM(A)= 0.10496249D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.8206955D-05 conv= 1.00D-05.
RLE energy= -0.2147194716
DE(Corr)= -0.21471947 E(CORR)= -398.92750153 Delta= 4.67D-08
NORM(A)= 0.10496250D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 4.3877208D-06 conv= 1.00D-05.
RLE energy= -0.2147195280
DE(Corr)= -0.21471952 E(CORR)= -398.92750159 Delta=-5.39D-08
NORM(A)= 0.10496250D+01
CI/CC converged in 10 iterations to DelEn=-5.39D-08 Conv= 1.00D-07 ErrA1= 4.39D-06 Conv= 1.00D-05
Largest amplitude= 4.60D-02
Time for triples= 76.89 seconds.
T4(CCSD)= -0.80012255D-02
T5(CCSD)= 0.12153183D-03
CCSD(T)= -0.39893538128D+03
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 02:59:53 2019, MaxMem= 33554432 cpu: 81.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A2) (B1) (B2)
(A1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A1)
(A2) (B1) (A1) (B1) (B2) (B2) (A1) (B2) (B1) (A2)
(A1) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B1)
(B2) (B1) (A2) (A1) (A1) (B2) (A2) (B1) (A1) (B2)
(A1) (B2) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -91.96375 -8.96661 -6.64785 -6.64707 -6.64581
Alpha occ. eigenvalues -- -0.97825 -0.58624 -0.49898 -0.38398
Alpha virt. eigenvalues -- 0.12841 0.15169 0.29622 0.36132 0.43966
Alpha virt. eigenvalues -- 0.44616 0.47626 0.50313 0.51223 0.52772
Alpha virt. eigenvalues -- 0.63645 0.80640 0.86009 1.01215 1.02880
Alpha virt. eigenvalues -- 1.08349 1.11757 1.38808 1.42418 1.79251
Alpha virt. eigenvalues -- 1.80550 1.82020 1.88137 1.89554 1.94565
Alpha virt. eigenvalues -- 2.04074 2.08377 2.13427 2.13712 2.20398
Alpha virt. eigenvalues -- 2.21685 2.30846 2.57293 2.83591 2.86725
Alpha virt. eigenvalues -- 2.97294 3.46474 3.51747 3.54293 3.67440
Alpha virt. eigenvalues -- 3.94467 3.94567 3.97075 3.97444 4.07863
Alpha virt. eigenvalues -- 4.28003 4.29159 4.31172 4.58483 4.60174
Alpha virt. eigenvalues -- 4.60367 5.18676 6.22562
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
Eigenvalues -- -91.96375 -8.96661 -6.64785 -6.64707 -6.64581
1 1 S 1S 0.99924 -0.27687 0.00000 -0.00157 0.00000
2 2S 0.00327 0.98594 0.00000 0.00717 0.00000
3 3S 0.00038 -0.00865 0.00000 0.00070 0.00000
4 4S -0.00072 0.07004 0.00000 -0.00202 0.00000
5 5S -0.00004 0.00254 0.00000 0.00146 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.97195
7 6PY 0.00000 0.00000 0.97028 0.00000 0.00000
8 6PZ -0.00009 -0.00474 0.00000 0.97086 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.00486
10 7PY 0.00000 0.00000 -0.00804 0.00000 0.00000
11 7PZ -0.00015 0.00116 0.00000 -0.00686 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.06002
13 8PY 0.00000 0.00000 0.06398 0.00000 0.00000
14 8PZ 0.00008 -0.00169 0.00000 0.06252 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00148
16 9PY 0.00000 0.00000 0.00149 0.00000 0.00000
17 9PZ 0.00001 -0.00033 0.00000 0.00115 0.00000
18 10D 0 0.00003 -0.00024 0.00000 0.00118 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00046
20 10D-1 0.00000 0.00000 0.00197 0.00000 0.00000
21 10D+2 -0.00003 0.00049 0.00000 -0.00028 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00013 0.00000 -0.00097 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00071
25 11D-1 0.00000 0.00000 -0.00105 0.00000 0.00000
26 11D+2 -0.00001 -0.00058 0.00000 0.00008 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00007 0.00000 -0.00011 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00006
30 12F-1 0.00000 0.00000 -0.00013 0.00000 0.00000
31 12F+2 0.00002 0.00007 0.00000 -0.00012 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 -0.00016
34 12F-3 0.00000 0.00000 -0.00001 0.00000 0.00000
35 2 H 1S 0.00000 0.00024 0.00030 -0.00025 0.00000
36 2S -0.00010 0.00074 0.00237 -0.00161 0.00000
37 3S 0.00001 -0.00039 -0.00047 0.00001 0.00000
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00002
39 4PY 0.00000 0.00000 0.00013 -0.00012 0.00000
40 4PZ 0.00000 -0.00001 -0.00011 0.00011 0.00000
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00014
42 5PY 0.00004 -0.00025 -0.00053 0.00087 0.00000
43 5PZ -0.00003 0.00015 0.00085 -0.00019 0.00000
44 6D 0 0.00000 -0.00007 -0.00007 0.00005 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00007
46 6D-1 0.00000 0.00012 0.00024 -0.00018 0.00000
47 6D+2 0.00000 0.00003 0.00018 -0.00008 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00006
49 3 H 1S 0.00000 0.00024 -0.00030 -0.00025 0.00000
50 2S -0.00010 0.00074 -0.00237 -0.00161 0.00000
51 3S 0.00001 -0.00039 0.00047 0.00001 0.00000
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00002
53 4PY 0.00000 0.00000 0.00013 0.00012 0.00000
54 4PZ 0.00000 -0.00001 0.00011 0.00011 0.00000
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00014
56 5PY -0.00004 0.00025 -0.00053 -0.00087 0.00000
57 5PZ -0.00003 0.00015 -0.00085 -0.00019 0.00000
58 6D 0 0.00000 -0.00007 0.00007 0.00005 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00007
60 6D-1 0.00000 -0.00012 0.00024 0.00018 0.00000
61 6D+2 0.00000 0.00003 -0.00018 -0.00008 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00006
6 7 8 9 10
(A1)--O (B2)--O (A1)--O (B1)--O (A1)--V
Eigenvalues -- -0.97825 -0.58624 -0.49898 -0.38398 0.12841
1 1 S 1S 0.07080 0.00000 0.02938 0.00000 0.02438
2 2S -0.26872 0.00000 -0.11501 0.00000 -0.13971
3 3S 0.52390 0.00000 0.23376 0.00000 0.10948
4 4S 0.06192 0.00000 0.03906 0.00000 -0.00960
5 5S 0.28488 0.00000 0.29337 0.00000 1.99795
6 6PX 0.00000 0.00000 0.00000 -0.23852 0.00000
7 6PY 0.00000 -0.18408 0.00000 0.00000 0.00000
8 6PZ 0.04027 0.00000 -0.20261 0.00000 0.07371
9 7PX 0.00000 0.00000 0.00000 0.52092 0.00000
10 7PY 0.00000 0.37889 0.00000 0.00000 0.00000
11 7PZ -0.05893 0.00000 0.41563 0.00000 -0.31510
12 8PX 0.00000 0.00000 0.00000 0.21996 0.00000
13 8PY 0.00000 0.15432 0.00000 0.00000 0.00000
14 8PZ -0.02903 0.00000 0.17906 0.00000 -0.05885
15 9PX 0.00000 0.00000 0.00000 0.40322 0.00000
16 9PY 0.00000 0.13258 0.00000 0.00000 0.00000
17 9PZ -0.00751 0.00000 0.22846 0.00000 -1.08164
18 10D 0 0.00359 0.00000 -0.01943 0.00000 0.08140
19 10D+1 0.00000 0.00000 0.00000 -0.01444 0.00000
20 10D-1 0.00000 -0.06344 0.00000 0.00000 0.00000
21 10D+2 -0.00506 0.00000 0.02478 0.00000 -0.09035
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00679 0.00000 -0.01458 0.00000 -0.00929
24 11D+1 0.00000 0.00000 0.00000 -0.00648 0.00000
25 11D-1 0.00000 -0.06511 0.00000 0.00000 0.00000
26 11D+2 -0.01445 0.00000 0.02199 0.00000 0.01486
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00244 0.00000 0.00001 0.00000 0.00403
29 12F+1 0.00000 0.00000 0.00000 0.00365 0.00000
30 12F-1 0.00000 0.01278 0.00000 0.00000 0.00000
31 12F+2 0.00904 0.00000 -0.01073 0.00000 0.03444
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 -0.00749 0.00000
34 12F-3 0.00000 -0.00969 0.00000 0.00000 0.00000
35 2 H 1S 0.08190 0.13295 -0.08763 0.00000 -0.02634
36 2S 0.11310 0.21396 -0.16308 0.00000 -0.18435
37 3S 0.01693 0.09816 -0.06349 0.00000 -1.42323
38 4PX 0.00000 0.00000 0.00000 0.00527 0.00000
39 4PY -0.00699 -0.00549 0.00593 0.00000 -0.01577
40 4PZ 0.00611 0.00849 -0.00166 0.00000 0.00975
41 5PX 0.00000 0.00000 0.00000 0.02163 0.00000
42 5PY -0.01150 -0.00237 0.01364 0.00000 0.12417
43 5PZ 0.01011 0.01252 0.00099 0.00000 -0.09227
44 6D 0 0.00044 0.00173 0.00070 0.00000 -0.00231
45 6D+1 0.00000 0.00000 0.00000 0.00185 0.00000
46 6D-1 -0.00253 -0.00132 0.00142 0.00000 0.00810
47 6D+2 -0.00147 -0.00019 0.00214 0.00000 0.00694
48 6D-2 0.00000 0.00000 0.00000 -0.00192 0.00000
49 3 H 1S 0.08190 -0.13295 -0.08763 0.00000 -0.02634
50 2S 0.11310 -0.21396 -0.16308 0.00000 -0.18435
51 3S 0.01693 -0.09816 -0.06349 0.00000 -1.42323
52 4PX 0.00000 0.00000 0.00000 0.00527 0.00000
53 4PY 0.00699 -0.00549 -0.00593 0.00000 0.01577
54 4PZ 0.00611 -0.00849 -0.00166 0.00000 0.00975
55 5PX 0.00000 0.00000 0.00000 0.02163 0.00000
56 5PY 0.01150 -0.00237 -0.01364 0.00000 -0.12417
57 5PZ 0.01011 -0.01252 0.00099 0.00000 -0.09227
58 6D 0 0.00044 -0.00173 0.00070 0.00000 -0.00231
59 6D+1 0.00000 0.00000 0.00000 0.00185 0.00000
60 6D-1 0.00253 -0.00132 -0.00142 0.00000 -0.00810
61 6D+2 -0.00147 0.00019 0.00214 0.00000 0.00694
62 6D-2 0.00000 0.00000 0.00000 0.00192 0.00000
11 12 13 14 15
(B2)--V (B2)--V (A1)--V (B1)--V (A1)--V
Eigenvalues -- 0.15169 0.29622 0.36132 0.43966 0.44616
1 1 S 1S 0.00000 0.00000 -0.01283 0.00000 -0.01291
2 2S 0.00000 0.00000 0.07219 0.00000 -0.03787
3 3S 0.00000 0.00000 -0.06644 0.00000 -0.27231
4 4S 0.00000 0.00000 -0.01641 0.00000 0.04943
5 5S 0.00000 0.00000 -0.14130 0.00000 -0.55594
6 6PX 0.00000 0.00000 0.00000 0.14053 0.00000
7 6PY 0.13103 0.02602 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00912 0.00000 0.13393
9 7PX 0.00000 0.00000 0.00000 -1.17213 0.00000
10 7PY -0.30624 -0.38189 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 -0.41821 0.00000 -0.70709
12 8PX 0.00000 0.00000 0.00000 -0.03555 0.00000
13 8PY -0.12639 0.00670 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.03605 0.00000 -0.07888
15 9PX 0.00000 0.00000 0.00000 1.39933 0.00000
16 9PY -1.34352 0.36002 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 1.03477 0.00000 1.37116
18 10D 0 0.00000 0.00000 0.03121 0.00000 0.03189
19 10D+1 0.00000 0.00000 0.00000 -0.01686 0.00000
20 10D-1 0.04602 0.17693 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 -0.30592 0.00000 0.43274
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.03641 0.00000 0.05642
24 11D+1 0.00000 0.00000 0.00000 0.01833 0.00000
25 11D-1 -0.07769 0.10233 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 -0.09266 0.00000 0.07097
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00628 0.00000 0.00289
29 12F+1 0.00000 0.00000 0.00000 0.00232 0.00000
30 12F-1 -0.00521 -0.00478 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00874 0.00000 -0.03610
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 -0.00188 0.00000
34 12F-3 0.01154 -0.00272 0.00000 0.00000 0.00000
35 2 H 1S 0.07268 -0.04872 0.06347 0.00000 -0.05883
36 2S 0.22431 -0.59148 0.63696 0.00000 0.03870
37 3S 1.39912 1.17842 -0.32147 0.00000 0.54534
38 4PX 0.00000 0.00000 0.00000 0.00741 0.00000
39 4PY 0.00443 0.01763 -0.00349 0.00000 0.01928
40 4PZ -0.00996 -0.00989 0.00940 0.00000 0.00288
41 5PX 0.00000 0.00000 0.00000 -0.06357 0.00000
42 5PY -0.05422 -0.06772 0.05613 0.00000 -0.28756
43 5PZ 0.05070 0.05355 -0.04268 0.00000 -0.01745
44 6D 0 -0.00077 0.00301 -0.00284 0.00000 -0.00108
45 6D+1 0.00000 0.00000 0.00000 0.00015 0.00000
46 6D-1 -0.00341 -0.00755 0.00909 0.00000 -0.00083
47 6D+2 -0.00138 -0.00562 -0.00043 0.00000 -0.00481
48 6D-2 0.00000 0.00000 0.00000 0.00091 0.00000
49 3 H 1S -0.07268 0.04872 0.06347 0.00000 -0.05883
50 2S -0.22431 0.59148 0.63696 0.00000 0.03870
51 3S -1.39912 -1.17842 -0.32147 0.00000 0.54534
52 4PX 0.00000 0.00000 0.00000 0.00741 0.00000
53 4PY 0.00443 0.01763 0.00349 0.00000 -0.01928
54 4PZ 0.00996 0.00989 0.00940 0.00000 0.00288
55 5PX 0.00000 0.00000 0.00000 -0.06357 0.00000
56 5PY -0.05422 -0.06772 -0.05613 0.00000 0.28756
57 5PZ -0.05070 -0.05355 -0.04268 0.00000 -0.01745
58 6D 0 0.00077 -0.00301 -0.00284 0.00000 -0.00108
59 6D+1 0.00000 0.00000 0.00000 0.00015 0.00000
60 6D-1 -0.00341 -0.00755 -0.00909 0.00000 0.00083
61 6D+2 0.00138 0.00562 -0.00043 0.00000 -0.00481
62 6D-2 0.00000 0.00000 0.00000 -0.00091 0.00000
16 17 18 19 20
(A1)--V (A2)--V (B1)--V (B2)--V (A1)--V
Eigenvalues -- 0.47626 0.50313 0.51223 0.52772 0.63645
1 1 S 1S 0.00833 0.00000 0.00000 0.00000 -0.07554
2 2S 0.03337 0.00000 0.00000 0.00000 -0.08191
3 3S 0.19766 0.00000 0.00000 0.00000 -1.43411
4 4S -0.00638 0.00000 0.00000 0.00000 -0.32752
5 5S -0.02709 0.00000 0.00000 0.00000 4.94629
6 6PX 0.00000 0.00000 -0.02231 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.18014 0.00000
8 6PZ -0.08476 0.00000 0.00000 0.00000 -0.10505
9 7PX 0.00000 0.00000 0.11554 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 -0.47702 0.00000
11 7PZ 0.49969 0.00000 0.00000 0.00000 -0.64003
12 8PX 0.00000 0.00000 0.01646 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 -0.16771 0.00000
14 8PZ 0.04573 0.00000 0.00000 0.00000 0.20553
15 9PX 0.00000 0.00000 0.05201 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 2.54638 0.00000
17 9PZ -0.41366 0.00000 0.00000 0.00000 -1.46977
18 10D 0 0.63049 0.00000 0.00000 0.00000 0.20543
19 10D+1 0.00000 0.00000 0.76861 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 -1.00281 0.00000
21 10D+2 0.00206 0.00000 0.00000 0.00000 -0.16646
22 10D-2 0.00000 0.74746 0.00000 0.00000 0.00000
23 11D 0 0.11526 0.00000 0.00000 0.00000 -0.00897
24 11D+1 0.00000 0.00000 0.13045 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 -0.06017 0.00000
26 11D+2 0.00952 0.00000 0.00000 0.00000 0.01692
27 11D-2 0.00000 0.13021 0.00000 0.00000 0.00000
28 12F 0 -0.00126 0.00000 0.00000 0.00000 0.04607
29 12F+1 0.00000 0.00000 -0.00858 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.11996 0.00000
31 12F+2 0.00743 0.00000 0.00000 0.00000 0.18132
32 12F-2 0.00000 -0.00293 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 -0.00472 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 -0.05828 0.00000
35 2 H 1S 0.02711 0.00000 0.00000 0.08844 0.10025
36 2S 0.16771 0.00000 0.00000 -0.40644 -0.63534
37 3S -0.25401 0.00000 0.00000 -1.86957 -1.61675
38 4PX 0.00000 -0.01263 0.01266 0.00000 0.00000
39 4PY 0.00469 0.00000 0.00000 -0.00635 -0.01716
40 4PZ 0.01378 0.00000 0.00000 0.01652 0.00963
41 5PX 0.00000 0.20050 -0.18593 0.00000 0.00000
42 5PY -0.08740 0.00000 0.00000 0.32614 0.61824
43 5PZ -0.18297 0.00000 0.00000 -0.42080 -0.50230
44 6D 0 0.00673 0.00000 0.00000 -0.00426 -0.01108
45 6D+1 0.00000 -0.00292 0.00691 0.00000 0.00000
46 6D-1 0.00046 0.00000 0.00000 0.02962 0.04705
47 6D+2 0.00054 0.00000 0.00000 0.01173 0.03623
48 6D-2 0.00000 0.00723 -0.00284 0.00000 0.00000
49 3 H 1S 0.02711 0.00000 0.00000 -0.08844 0.10025
50 2S 0.16771 0.00000 0.00000 0.40644 -0.63534
51 3S -0.25401 0.00000 0.00000 1.86957 -1.61675
52 4PX 0.00000 0.01263 0.01266 0.00000 0.00000
53 4PY -0.00469 0.00000 0.00000 -0.00635 0.01716
54 4PZ 0.01378 0.00000 0.00000 -0.01652 0.00963
55 5PX 0.00000 -0.20050 -0.18593 0.00000 0.00000
56 5PY 0.08740 0.00000 0.00000 0.32614 -0.61824
57 5PZ -0.18297 0.00000 0.00000 0.42080 -0.50230
58 6D 0 0.00673 0.00000 0.00000 0.00426 -0.01108
59 6D+1 0.00000 0.00292 0.00691 0.00000 0.00000
60 6D-1 -0.00046 0.00000 0.00000 0.02962 -0.04705
61 6D+2 0.00054 0.00000 0.00000 -0.01173 0.03623
62 6D-2 0.00000 0.00723 0.00284 0.00000 0.00000
21 22 23 24 25
(A1)--V (B2)--V (A2)--V (B2)--V (B1)--V
Eigenvalues -- 0.80640 0.86009 1.01215 1.02880 1.08349
1 1 S 1S -0.03508 0.00000 0.00000 0.00000 0.00000
2 2S -0.13129 0.00000 0.00000 0.00000 0.00000
3 3S -0.87702 0.00000 0.00000 0.00000 0.00000
4 4S -0.26622 0.00000 0.00000 0.00000 0.00000
5 5S 3.69379 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.04040
7 6PY 0.00000 0.03345 0.00000 0.05675 0.00000
8 6PZ 0.00823 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.28325
10 7PY 0.00000 -0.52974 0.00000 -0.21237 0.00000
11 7PZ -0.75984 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.02896
13 8PY 0.00000 0.01521 0.00000 -0.06135 0.00000
14 8PZ 0.07335 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.47793
16 9PY 0.00000 -0.40226 0.00000 -0.56683 0.00000
17 9PZ -1.30306 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.33082 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.83091
20 10D-1 0.00000 1.42388 0.00000 0.43263 0.00000
21 10D+2 -1.25648 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 -0.84738 0.00000 0.00000
23 11D 0 0.03901 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.07901
25 11D-1 0.00000 0.12057 0.00000 0.09254 0.00000
26 11D+2 -0.10180 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 -0.06055 0.00000 0.00000
28 12F 0 0.03783 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.01290
30 12F-1 0.00000 -0.06206 0.00000 -0.02720 0.00000
31 12F+2 0.12289 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 -0.01253 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 -0.03660
34 12F-3 0.00000 0.02193 0.00000 -0.03416 0.00000
35 2 H 1S 0.00564 0.00050 0.00000 -0.02791 0.00000
36 2S -1.68369 1.45484 0.00000 0.65246 0.00000
37 3S -0.59680 -0.37074 0.00000 -0.23198 0.00000
38 4PX 0.00000 0.00000 -0.07060 0.00000 -0.07860
39 4PY 0.01685 -0.00651 0.00000 -0.04996 0.00000
40 4PZ -0.00124 0.03241 0.00000 -0.03944 0.00000
41 5PX 0.00000 0.00000 0.91438 0.00000 0.99646
42 5PY 0.14592 -0.20515 0.00000 0.69040 0.00000
43 5PZ -0.35042 -0.19124 0.00000 0.51680 0.00000
44 6D 0 -0.01950 0.00297 0.00000 0.00161 0.00000
45 6D+1 0.00000 0.00000 0.00748 0.00000 0.00653
46 6D-1 0.04572 -0.02940 0.00000 0.00565 0.00000
47 6D+2 0.01927 -0.01174 0.00000 -0.01514 0.00000
48 6D-2 0.00000 0.00000 -0.00886 0.00000 -0.00468
49 3 H 1S 0.00564 -0.00050 0.00000 0.02791 0.00000
50 2S -1.68369 -1.45484 0.00000 -0.65246 0.00000
51 3S -0.59680 0.37074 0.00000 0.23198 0.00000
52 4PX 0.00000 0.00000 0.07060 0.00000 -0.07860
53 4PY -0.01685 -0.00651 0.00000 -0.04996 0.00000
54 4PZ -0.00124 -0.03241 0.00000 0.03944 0.00000
55 5PX 0.00000 0.00000 -0.91438 0.00000 0.99646
56 5PY -0.14592 -0.20515 0.00000 0.69040 0.00000
57 5PZ -0.35042 0.19124 0.00000 -0.51680 0.00000
58 6D 0 -0.01950 -0.00297 0.00000 -0.00161 0.00000
59 6D+1 0.00000 0.00000 -0.00748 0.00000 0.00653
60 6D-1 -0.04572 -0.02940 0.00000 0.00565 0.00000
61 6D+2 0.01927 0.01174 0.00000 0.01514 0.00000
62 6D-2 0.00000 0.00000 -0.00886 0.00000 0.00468
26 27 28 29 30
(A1)--V (B2)--V (A1)--V (A1)--V (A2)--V
Eigenvalues -- 1.11757 1.38808 1.42418 1.79251 1.80550
1 1 S 1S -0.01382 0.00000 0.05328 -0.00488 0.00000
2 2S -0.05887 0.00000 0.08321 0.01316 0.00000
3 3S -0.36388 0.00000 1.07191 -0.06971 0.00000
4 4S -0.10440 0.00000 -0.16576 0.00230 0.00000
5 5S 1.39030 0.00000 3.68129 -0.65246 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 -0.01052 0.00000 0.00000 0.00000
8 6PZ 0.04104 0.00000 0.04223 -0.03469 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 3.12767 0.00000 0.00000 0.00000
11 7PZ -0.42971 0.00000 -2.33579 0.32776 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 -0.18763 0.00000 0.00000 0.00000
14 8PZ -0.01622 0.00000 0.04100 0.06329 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 1.58310 0.00000 0.00000 0.00000
17 9PZ -0.96017 0.00000 -1.00481 0.24943 0.00000
18 10D 0 1.23838 0.00000 0.66619 -0.88902 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 -2.90565 0.00000 0.00000 0.00000
21 10D+2 0.26706 0.00000 -1.10423 -0.35666 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.86505
23 11D 0 0.13871 0.00000 -0.01194 0.89459 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.23494 0.00000 0.00000 0.00000
26 11D+2 -0.01001 0.00000 0.19492 0.62491 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 1.16827
28 12F 0 0.02574 0.00000 0.04045 -0.34225 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.18946 0.00000 0.00000 0.00000
31 12F+2 -0.00222 0.00000 0.06257 0.03904 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 -0.21693
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 -0.04003 0.00000 0.00000 0.00000
35 2 H 1S 0.02512 -0.08390 -0.12706 -0.00576 0.00000
36 2S -0.72443 -2.75287 -1.90099 0.35123 0.00000
37 3S -0.19638 -1.33708 -1.04042 0.14897 0.00000
38 4PX 0.00000 0.00000 0.00000 0.00000 0.04677
39 4PY -0.06335 -0.02401 -0.08169 -0.01098 0.00000
40 4PZ -0.06348 0.04927 0.04819 -0.05326 0.00000
41 5PX 0.00000 0.00000 0.00000 0.00000 0.03491
42 5PY 0.78442 1.42640 1.45579 -0.28861 0.00000
43 5PZ 0.73265 -1.66063 -1.17023 0.08142 0.00000
44 6D 0 0.01349 -0.01809 -0.01878 -0.06890 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.05133
46 6D-1 -0.00134 0.09014 0.04096 0.01653 0.00000
47 6D+2 0.03350 0.04366 0.03596 -0.07229 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 -0.05414
49 3 H 1S 0.02512 0.08390 -0.12706 -0.00576 0.00000
50 2S -0.72443 2.75287 -1.90099 0.35123 0.00000
51 3S -0.19638 1.33708 -1.04042 0.14897 0.00000
52 4PX 0.00000 0.00000 0.00000 0.00000 -0.04677
53 4PY 0.06335 -0.02401 0.08169 0.01098 0.00000
54 4PZ -0.06348 -0.04927 0.04819 -0.05326 0.00000
55 5PX 0.00000 0.00000 0.00000 0.00000 -0.03491
56 5PY -0.78442 1.42640 -1.45579 0.28861 0.00000
57 5PZ 0.73265 1.66063 -1.17023 0.08142 0.00000
58 6D 0 0.01349 0.01809 -0.01878 -0.06890 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 -0.05133
60 6D-1 0.00134 0.09014 -0.04096 -0.01653 0.00000
61 6D+2 0.03350 -0.04366 0.03596 -0.07229 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 -0.05414
31 32 33 34 35
(B1)--V (A1)--V (B1)--V (B2)--V (B2)--V
Eigenvalues -- 1.82020 1.88137 1.89554 1.94565 2.04074
1 1 S 1S 0.00000 -0.01685 0.00000 0.00000 0.00000
2 2S 0.00000 0.04397 0.00000 0.00000 0.00000
3 3S 0.00000 -0.27130 0.00000 0.00000 0.00000
4 4S 0.00000 -0.13901 0.00000 0.00000 0.00000
5 5S 0.00000 -0.66840 0.00000 0.00000 0.00000
6 6PX 0.00054 0.00000 0.00142 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.18675 0.10456
8 6PZ 0.00000 -0.08188 0.00000 0.00000 0.00000
9 7PX 0.09267 0.00000 0.00161 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 -0.20250 -0.17865
11 7PZ 0.00000 0.33243 0.00000 0.00000 0.00000
12 8PX -0.02204 0.00000 -0.00397 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 -0.53720 -0.25316
14 8PZ 0.00000 0.23568 0.00000 0.00000 0.00000
15 9PX 0.00737 0.00000 -0.01311 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 -0.31489 -0.79980
17 9PZ 0.00000 0.14472 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.35987 0.00000 0.00000 0.00000
19 10D+1 -0.88336 0.00000 0.04104 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 -0.33676 1.11733
21 10D+2 0.00000 -0.50955 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 -0.60718 0.00000 0.00000 0.00000
24 11D+1 1.16589 0.00000 0.00301 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 1.02449 -0.58425
26 11D+2 0.00000 0.99306 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.15002 0.00000 0.00000 0.00000
29 12F+1 -0.14835 0.00000 0.77862 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.04268 0.01875
31 12F+2 0.00000 -0.18915 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.19734 0.00000 0.55149 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.36566 0.92438
35 2 H 1S 0.00000 -0.04836 0.00000 0.03048 -0.11604
36 2S 0.00000 0.37959 0.00000 0.30462 0.94921
37 3S 0.00000 0.19126 0.00000 0.35748 0.15025
38 4PX -0.04126 0.00000 -0.00266 0.00000 0.00000
39 4PY 0.00000 0.08080 0.00000 0.10721 -0.05792
40 4PZ 0.00000 -0.06756 0.00000 -0.12104 0.02215
41 5PX -0.06842 0.00000 0.02136 0.00000 0.00000
42 5PY 0.00000 -0.41167 0.00000 -0.52670 0.09342
43 5PZ 0.00000 0.41593 0.00000 0.58003 0.31376
44 6D 0 0.00000 -0.00774 0.00000 -0.02115 -0.03413
45 6D+1 -0.04841 0.00000 -0.06978 0.00000 0.00000
46 6D-1 0.00000 0.01353 0.00000 0.02061 -0.05179
47 6D+2 0.00000 0.01370 0.00000 0.04430 0.01788
48 6D-2 0.04956 0.00000 -0.06474 0.00000 0.00000
49 3 H 1S 0.00000 -0.04836 0.00000 -0.03048 0.11604
50 2S 0.00000 0.37959 0.00000 -0.30462 -0.94921
51 3S 0.00000 0.19126 0.00000 -0.35748 -0.15025
52 4PX -0.04126 0.00000 -0.00266 0.00000 0.00000
53 4PY 0.00000 -0.08080 0.00000 0.10721 -0.05792
54 4PZ 0.00000 -0.06756 0.00000 0.12104 -0.02215
55 5PX -0.06842 0.00000 0.02136 0.00000 0.00000
56 5PY 0.00000 0.41167 0.00000 -0.52670 0.09342
57 5PZ 0.00000 0.41593 0.00000 -0.58003 -0.31376
58 6D 0 0.00000 -0.00774 0.00000 0.02115 0.03413
59 6D+1 -0.04841 0.00000 -0.06978 0.00000 0.00000
60 6D-1 0.00000 -0.01353 0.00000 0.02061 -0.05179
61 6D+2 0.00000 0.01370 0.00000 -0.04430 -0.01788
62 6D-2 -0.04956 0.00000 0.06474 0.00000 0.00000
36 37 38 39 40
(A1)--V (B2)--V (B1)--V (A2)--V (A1)--V
Eigenvalues -- 2.08377 2.13427 2.13712 2.20398 2.21685
1 1 S 1S -0.00207 0.00000 0.00000 0.00000 0.01415
2 2S -0.00329 0.00000 0.00000 0.00000 -0.02433
3 3S -0.07056 0.00000 0.00000 0.00000 0.22741
4 4S -0.16016 0.00000 0.00000 0.00000 -0.03471
5 5S 1.84920 0.00000 0.00000 0.00000 1.88939
6 6PX 0.00000 0.00000 0.21742 0.00000 0.00000
7 6PY 0.00000 0.25836 0.00000 0.00000 0.00000
8 6PZ 0.27325 0.00000 0.00000 0.00000 0.15456
9 7PX 0.00000 0.00000 0.50823 0.00000 0.00000
10 7PY 0.00000 -0.24886 0.00000 0.00000 0.00000
11 7PZ 0.15428 0.00000 0.00000 0.00000 -0.34841
12 8PX 0.00000 0.00000 -0.61322 0.00000 0.00000
13 8PY 0.00000 -0.71468 0.00000 0.00000 0.00000
14 8PZ -0.74527 0.00000 0.00000 0.00000 -0.44841
15 9PX 0.00000 0.00000 -0.46017 0.00000 0.00000
16 9PY 0.00000 -0.81346 0.00000 0.00000 0.00000
17 9PZ -1.10939 0.00000 0.00000 0.00000 -0.62102
18 10D 0 0.82498 0.00000 0.00000 0.00000 -0.51965
19 10D+1 0.00000 0.00000 0.59691 0.00000 0.00000
20 10D-1 0.00000 1.18604 0.00000 0.00000 0.00000
21 10D+2 -0.37326 0.00000 0.00000 0.00000 -1.04121
22 10D-2 0.00000 0.00000 0.00000 -0.69105 0.00000
23 11D 0 -0.47489 0.00000 0.00000 0.00000 0.39688
24 11D+1 0.00000 0.00000 -0.39187 0.00000 0.00000
25 11D-1 0.00000 -0.16582 0.00000 0.00000 0.00000
26 11D+2 0.15757 0.00000 0.00000 0.00000 0.31597
27 11D-2 0.00000 0.00000 0.00000 0.41701 0.00000
28 12F 0 -0.48688 0.00000 0.00000 0.00000 0.85218
29 12F+1 0.00000 0.00000 -0.55853 0.00000 0.00000
30 12F-1 0.00000 -1.02866 0.00000 0.00000 0.00000
31 12F+2 0.74009 0.00000 0.00000 0.00000 0.61790
32 12F-2 0.00000 0.00000 0.00000 1.08411 0.00000
33 12F+3 0.00000 0.00000 0.79988 0.00000 0.00000
34 12F-3 0.00000 -0.04165 0.00000 0.00000 0.00000
35 2 H 1S 0.05964 -0.27331 0.00000 0.00000 0.32870
36 2S -0.97412 1.54513 0.00000 0.00000 -1.49353
37 3S -0.39680 0.21208 0.00000 0.00000 -0.26219
38 4PX 0.00000 0.00000 -0.04003 -0.07533 0.00000
39 4PY -0.01326 0.04348 0.00000 0.00000 0.02460
40 4PZ 0.00764 0.03135 0.00000 0.00000 0.05586
41 5PX 0.00000 0.00000 0.46296 0.56944 0.00000
42 5PY 0.48622 -0.72011 0.00000 0.00000 0.08539
43 5PZ -0.04532 0.23176 0.00000 0.00000 -0.87439
44 6D 0 0.03361 0.02865 0.00000 0.00000 -0.03574
45 6D+1 0.00000 0.00000 0.00015 -0.01606 0.00000
46 6D-1 0.03245 -0.00133 0.00000 0.00000 -0.00992
47 6D+2 -0.02840 -0.01264 0.00000 0.00000 0.04533
48 6D-2 0.00000 0.00000 0.01010 0.00245 0.00000
49 3 H 1S 0.05964 0.27331 0.00000 0.00000 0.32870
50 2S -0.97412 -1.54513 0.00000 0.00000 -1.49353
51 3S -0.39680 -0.21208 0.00000 0.00000 -0.26219
52 4PX 0.00000 0.00000 -0.04003 0.07533 0.00000
53 4PY 0.01326 0.04348 0.00000 0.00000 -0.02460
54 4PZ 0.00764 -0.03135 0.00000 0.00000 0.05586
55 5PX 0.00000 0.00000 0.46296 -0.56944 0.00000
56 5PY -0.48622 -0.72011 0.00000 0.00000 -0.08539
57 5PZ -0.04532 -0.23176 0.00000 0.00000 -0.87439
58 6D 0 0.03361 -0.02865 0.00000 0.00000 -0.03574
59 6D+1 0.00000 0.00000 0.00015 0.01606 0.00000
60 6D-1 -0.03245 -0.00133 0.00000 0.00000 0.00992
61 6D+2 -0.02840 0.01264 0.00000 0.00000 0.04533
62 6D-2 0.00000 0.00000 -0.01010 0.00245 0.00000
41 42 43 44 45
(B1)--V (A1)--V (A1)--V (B2)--V (B2)--V
Eigenvalues -- 2.30846 2.57293 2.83591 2.86725 2.97294
1 1 S 1S 0.00000 0.03962 -0.01042 0.00000 0.00000
2 2S 0.00000 -0.41321 0.02207 0.00000 0.00000
3 3S 0.00000 0.15296 -0.17789 0.00000 0.00000
4 4S 0.00000 0.41583 0.00480 0.00000 0.00000
5 5S 0.00000 4.50021 -1.68036 0.00000 0.00000
6 6PX 0.61264 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 -0.31462 0.61034
8 6PZ 0.00000 -0.58627 0.07845 0.00000 0.00000
9 7PX 1.90758 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 -2.89337 5.19453
11 7PZ 0.00000 -4.16730 1.03808 0.00000 0.00000
12 8PX -1.82066 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.99520 -2.02034
14 8PZ 0.00000 1.87080 -0.22524 0.00000 0.00000
15 9PX -0.50221 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 -0.27741 0.63689
17 9PZ 0.00000 -0.80436 0.70503 0.00000 0.00000
18 10D 0 0.00000 0.89379 -0.58227 0.00000 0.00000
19 10D+1 -0.33749 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 1.43888 -2.90572
21 10D+2 0.00000 -1.10202 0.28316 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 -0.07758 0.19784 0.00000 0.00000
24 11D+1 0.15974 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.18242 -0.27235
26 11D+2 0.00000 -0.10974 0.01850 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.12223 0.25199 0.00000 0.00000
29 12F+1 0.21545 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 -0.06273 1.08513
31 12F+2 0.00000 0.99463 0.25145 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 -0.31981 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.08924 -0.65300
35 2 H 1S 0.00000 0.13123 -1.08553 -1.06405 -0.20746
36 2S 0.00000 -2.94771 2.08768 3.10115 -3.44944
37 3S 0.00000 -0.71751 -0.01557 -0.32418 -0.53940
38 4PX 0.03926 0.00000 0.00000 0.00000 0.00000
39 4PY 0.00000 0.01314 0.02291 -0.06569 -0.10062
40 4PZ 0.00000 -0.00584 0.07256 -0.01445 0.02910
41 5PX -0.32887 0.00000 0.00000 0.00000 0.00000
42 5PY 0.00000 1.29332 -0.59661 -0.75348 1.49402
43 5PZ 0.00000 -0.92922 0.15040 0.94475 -1.51399
44 6D 0 0.00000 -0.02770 0.02683 -0.05498 -0.10512
45 6D+1 -0.00615 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00000 0.18853 0.11456 0.03894 0.17728
47 6D+2 0.00000 0.06134 0.04738 0.04401 0.13257
48 6D-2 -0.00500 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00000 0.13123 -1.08553 1.06405 0.20746
50 2S 0.00000 -2.94771 2.08768 -3.10115 3.44944
51 3S 0.00000 -0.71751 -0.01557 0.32418 0.53940
52 4PX 0.03926 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00000 -0.01314 -0.02291 -0.06569 -0.10062
54 4PZ 0.00000 -0.00584 0.07256 0.01445 -0.02910
55 5PX -0.32887 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00000 -1.29332 0.59661 -0.75348 1.49402
57 5PZ 0.00000 -0.92922 0.15040 -0.94475 1.51399
58 6D 0 0.00000 -0.02770 0.02683 0.05498 0.10512
59 6D+1 -0.00615 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 -0.18853 -0.11456 0.03894 0.17728
61 6D+2 0.00000 0.06134 0.04738 -0.04401 -0.13257
62 6D-2 0.00500 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
(A2)--V (A1)--V (B2)--V (B1)--V (B2)--V
Eigenvalues -- 3.46474 3.51747 3.54293 3.67440 3.94467
1 1 S 1S 0.00000 0.00124 0.00000 0.00000 0.00000
2 2S 0.00000 -0.04572 0.00000 0.00000 0.00000
3 3S 0.00000 -0.03390 0.00000 0.00000 0.00000
4 4S 0.00000 0.03173 0.00000 0.00000 0.00000
5 5S 0.00000 0.74556 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 -0.00045 0.00000
7 6PY 0.00000 0.00000 0.05837 0.00000 0.02314
8 6PZ 0.00000 -0.03530 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 -0.07397 0.00000
10 7PY 0.00000 0.00000 0.60124 0.00000 0.19808
11 7PZ 0.00000 -0.35609 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.01754 0.00000
13 8PY 0.00000 0.00000 -0.20448 0.00000 0.00610
14 8PZ 0.00000 0.09830 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.04633 0.00000
16 9PY 0.00000 0.00000 0.01776 0.00000 0.42946
17 9PZ 0.00000 -0.27768 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.27386 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 -0.15901 0.00000
20 10D-1 0.00000 0.00000 -0.40132 0.00000 -0.50188
21 10D+2 0.00000 -0.28902 0.00000 0.00000 0.00000
22 10D-2 -0.16317 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 -0.10369 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.09612 0.00000
25 11D-1 0.00000 0.00000 0.02358 0.00000 0.06598
26 11D+2 0.00000 0.01872 0.00000 0.00000 0.00000
27 11D-2 0.07681 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 -0.21577 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.29593 0.00000
30 12F-1 0.00000 0.00000 0.02422 0.00000 0.51092
31 12F+2 0.00000 0.20282 0.00000 0.00000 0.00000
32 12F-2 -0.04562 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.29324 0.00000
34 12F-3 0.00000 0.00000 0.12173 0.00000 0.26667
35 2 H 1S 0.00000 -0.05261 0.01011 0.00000 -0.06525
36 2S 0.00000 -0.34560 -0.40111 0.00000 -0.40844
37 3S 0.00000 -0.16880 -0.04490 0.00000 -0.26653
38 4PX -0.03730 0.00000 0.00000 0.06111 0.00000
39 4PY 0.00000 -0.22210 -0.27873 0.00000 0.22780
40 4PZ 0.00000 -0.08073 -0.17891 0.00000 0.57002
41 5PX 0.04260 0.00000 0.00000 -0.04230 0.00000
42 5PY 0.00000 0.28574 0.28960 0.00000 0.16458
43 5PZ 0.00000 -0.04375 -0.07387 0.00000 -0.39963
44 6D 0 0.00000 -0.37226 0.11832 0.00000 0.55154
45 6D+1 0.45490 0.00000 0.00000 0.61109 0.00000
46 6D-1 0.00000 -0.28846 0.35495 0.00000 0.20544
47 6D+2 0.00000 0.50289 -0.54721 0.00000 0.04712
48 6D-2 0.54958 0.00000 0.00000 0.40312 0.00000
49 3 H 1S 0.00000 -0.05261 -0.01011 0.00000 0.06525
50 2S 0.00000 -0.34560 0.40111 0.00000 0.40844
51 3S 0.00000 -0.16880 0.04490 0.00000 0.26653
52 4PX 0.03730 0.00000 0.00000 0.06111 0.00000
53 4PY 0.00000 0.22210 -0.27873 0.00000 0.22780
54 4PZ 0.00000 -0.08073 0.17891 0.00000 -0.57002
55 5PX -0.04260 0.00000 0.00000 -0.04230 0.00000
56 5PY 0.00000 -0.28574 0.28960 0.00000 0.16458
57 5PZ 0.00000 -0.04375 0.07387 0.00000 0.39963
58 6D 0 0.00000 -0.37226 -0.11832 0.00000 -0.55154
59 6D+1 -0.45490 0.00000 0.00000 0.61109 0.00000
60 6D-1 0.00000 0.28846 0.35495 0.00000 0.20544
61 6D+2 0.00000 0.50289 0.54721 0.00000 -0.04712
62 6D-2 0.54958 0.00000 0.00000 -0.40312 0.00000
51 52 53 54 55
(B1)--V (A2)--V (A1)--V (A1)--V (B2)--V
Eigenvalues -- 3.94567 3.97075 3.97444 4.07863 4.28003
1 1 S 1S 0.00000 0.00000 -0.00009 0.00108 0.00000
2 2S 0.00000 0.00000 -0.54924 1.37460 0.00000
3 3S 0.00000 0.00000 -0.76379 1.92567 0.00000
4 4S 0.00000 0.00000 0.78659 -1.89604 0.00000
5 5S 0.00000 0.00000 -0.38922 -0.04832 0.00000
6 6PX -0.03077 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.02398
8 6PZ 0.00000 0.00000 0.07197 -0.17097 0.00000
9 7PX -0.25320 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.53536
11 7PZ 0.00000 0.00000 0.52373 -0.70715 0.00000
12 8PX 0.15025 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.09402
14 8PZ 0.00000 0.00000 -0.18943 0.44507 0.00000
15 9PX 0.23679 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.25024
17 9PZ 0.00000 0.00000 0.30318 0.05158 0.00000
18 10D 0 0.00000 0.00000 -0.36320 -0.04454 0.00000
19 10D+1 -0.05273 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.13866
21 10D+2 0.00000 0.00000 -0.01870 -0.28271 0.00000
22 10D-2 0.00000 0.06421 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.08158 -0.08480 0.00000
24 11D+1 0.14593 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.05598
26 11D+2 0.00000 0.00000 -0.04248 0.14755 0.00000
27 11D-2 0.00000 -0.11290 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 -0.07074 -0.00678 0.00000
29 12F+1 -0.17984 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.42056
31 12F+2 0.00000 0.00000 0.00263 -0.10230 0.00000
32 12F-2 0.00000 0.28233 0.00000 0.00000 0.00000
33 12F+3 0.17213 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.19489
35 2 H 1S 0.00000 0.00000 -0.01487 0.05596 -0.07418
36 2S 0.00000 0.00000 0.37217 -0.42499 0.23945
37 3S 0.00000 0.00000 0.13268 -0.09355 0.10375
38 4PX 0.85201 0.88900 0.00000 0.00000 0.00000
39 4PY 0.00000 0.00000 0.76633 -0.21218 -0.30342
40 4PZ 0.00000 0.00000 0.37481 0.70720 -0.57832
41 5PX -0.44092 -0.45653 0.00000 0.00000 0.00000
42 5PY 0.00000 0.00000 -0.68282 0.30546 0.36035
43 5PZ 0.00000 0.00000 -0.17319 -0.67692 0.68062
44 6D 0 0.00000 0.00000 -0.20080 -0.06413 0.57212
45 6D+1 0.11009 0.14565 0.00000 0.00000 0.00000
46 6D-1 0.00000 0.00000 -0.04787 -0.18265 -0.07029
47 6D+2 0.00000 0.00000 0.10608 -0.14670 0.32240
48 6D-2 -0.24799 -0.08464 0.00000 0.00000 0.00000
49 3 H 1S 0.00000 0.00000 -0.01487 0.05596 0.07418
50 2S 0.00000 0.00000 0.37217 -0.42499 -0.23945
51 3S 0.00000 0.00000 0.13268 -0.09355 -0.10375
52 4PX 0.85201 -0.88900 0.00000 0.00000 0.00000
53 4PY 0.00000 0.00000 -0.76633 0.21218 -0.30342
54 4PZ 0.00000 0.00000 0.37481 0.70720 0.57832
55 5PX -0.44092 0.45653 0.00000 0.00000 0.00000
56 5PY 0.00000 0.00000 0.68282 -0.30546 0.36035
57 5PZ 0.00000 0.00000 -0.17319 -0.67692 -0.68062
58 6D 0 0.00000 0.00000 -0.20080 -0.06413 -0.57212
59 6D+1 0.11009 -0.14565 0.00000 0.00000 0.00000
60 6D-1 0.00000 0.00000 0.04787 0.18265 -0.07029
61 6D+2 0.00000 0.00000 0.10608 -0.14670 -0.32240
62 6D-2 0.24799 -0.08464 0.00000 0.00000 0.00000
56 57 58 59 60
(A2)--V (B1)--V (A1)--V (B2)--V (A1)--V
Eigenvalues -- 4.29159 4.31172 4.58483 4.60174 4.60367
1 1 S 1S 0.00000 0.00000 0.01511 0.00000 0.01169
2 2S 0.00000 0.00000 -0.67691 0.00000 -0.45458
3 3S 0.00000 0.00000 -0.49825 0.00000 -0.28331
4 4S 0.00000 0.00000 1.19387 0.00000 0.79700
5 5S 0.00000 0.00000 0.69973 0.00000 1.38711
6 6PX 0.00000 0.04145 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.06740 0.00000
8 6PZ 0.00000 0.00000 0.16415 0.00000 0.01183
9 7PX 0.00000 0.76300 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.69595 0.00000
11 7PZ 0.00000 0.00000 0.52603 0.00000 -0.92699
12 8PX 0.00000 -0.23889 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 -0.44555 0.00000
14 8PZ 0.00000 0.00000 -0.70120 0.00000 -0.06943
15 9PX 0.00000 0.09470 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 -0.11091 0.00000
17 9PZ 0.00000 0.00000 -0.12372 0.00000 -0.43793
18 10D 0 0.00000 0.00000 -0.62848 0.00000 0.74198
19 10D+1 0.00000 -0.56385 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 -0.56441 0.00000
21 10D+2 0.00000 0.00000 -0.19616 0.00000 0.22280
22 10D-2 -0.54491 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -0.04916 0.00000 0.19866
24 11D+1 0.00000 -0.16493 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 -0.15333 0.00000
26 11D+2 0.00000 0.00000 -0.24642 0.00000 0.02920
27 11D-2 -0.20333 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.47551 0.00000 -0.64878
29 12F+1 0.00000 0.36103 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.58345 0.00000
31 12F+2 0.00000 0.00000 0.00030 0.00000 -0.35562
32 12F-2 0.73234 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 -0.41314 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 -0.19624 0.00000
35 2 H 1S 0.00000 0.00000 0.16837 -0.30845 0.33335
36 2S 0.00000 0.00000 -0.16729 -0.40577 -0.76453
37 3S 0.00000 0.00000 -0.27265 0.38907 -0.34432
38 4PX -0.23066 0.36117 0.00000 0.00000 0.00000
39 4PY 0.00000 0.00000 -0.30902 0.89194 -0.28195
40 4PZ 0.00000 0.00000 0.29767 -0.49016 0.41137
41 5PX 0.63438 -0.72764 0.00000 0.00000 0.00000
42 5PY 0.00000 0.00000 0.07817 -0.51972 0.89903
43 5PZ 0.00000 0.00000 -0.73383 0.24985 -0.14844
44 6D 0 0.00000 0.00000 -0.56558 0.10354 0.52711
45 6D+1 0.66328 -0.48449 0.00000 0.00000 0.00000
46 6D-1 0.00000 0.00000 0.53451 -0.00850 0.25453
47 6D+2 0.00000 0.00000 -0.16573 -0.16013 0.55485
48 6D-2 -0.56424 0.67940 0.00000 0.00000 0.00000
49 3 H 1S 0.00000 0.00000 0.16837 0.30845 0.33335
50 2S 0.00000 0.00000 -0.16729 0.40577 -0.76453
51 3S 0.00000 0.00000 -0.27265 -0.38907 -0.34432
52 4PX 0.23066 0.36117 0.00000 0.00000 0.00000
53 4PY 0.00000 0.00000 0.30902 0.89194 0.28195
54 4PZ 0.00000 0.00000 0.29767 0.49016 0.41137
55 5PX -0.63438 -0.72764 0.00000 0.00000 0.00000
56 5PY 0.00000 0.00000 -0.07817 -0.51972 -0.89903
57 5PZ 0.00000 0.00000 -0.73383 -0.24985 -0.14844
58 6D 0 0.00000 0.00000 -0.56558 -0.10354 0.52711
59 6D+1 -0.66328 -0.48449 0.00000 0.00000 0.00000
60 6D-1 0.00000 0.00000 -0.53451 -0.00850 -0.25453
61 6D+2 0.00000 0.00000 -0.16573 0.16013 0.55485
62 6D-2 -0.56424 -0.67940 0.00000 0.00000 0.00000
61 62
(B2)--V (A1)--V
Eigenvalues -- 5.18676 6.22562
1 1 S 1S 0.00000 0.12214
2 2S 0.00000 3.04408
3 3S 0.00000 6.50247
4 4S 0.00000 -4.25168
5 5S 0.00000 2.59435
6 6PX 0.00000 0.00000
7 6PY 0.03207 0.00000
8 6PZ 0.00000 -0.16177
9 7PX 0.00000 0.00000
10 7PY 4.02408 0.00000
11 7PZ 0.00000 -4.86334
12 8PX 0.00000 0.00000
13 8PY -0.15973 0.00000
14 8PZ 0.00000 0.64837
15 9PX 0.00000 0.00000
16 9PY 0.68569 0.00000
17 9PZ 0.00000 -0.70926
18 10D 0 0.00000 0.82678
19 10D+1 0.00000 0.00000
20 10D-1 -2.14269 0.00000
21 10D+2 0.00000 -1.39352
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.25500
24 11D+1 0.00000 0.00000
25 11D-1 -1.18260 0.00000
26 11D+2 0.00000 -0.59263
27 11D-2 0.00000 0.00000
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54 4PZ 0.00007 0.00000 0.00000 0.00008 -0.00048
55 5PX 0.00000 0.00000 -0.00016 0.00000 0.00000
56 5PY 0.00025 0.00000 0.00000 0.00002 0.00182
57 5PZ 0.00008 0.00000 0.00000 0.00012 -0.00092
58 6D 0 0.00000 0.00000 0.00000 0.00002 -0.00026
59 6D+1 0.00000 0.00000 -0.00001 0.00000 0.00000
60 6D-1 0.00004 0.00000 0.00000 0.00001 0.00016
61 6D+2 -0.00004 0.00000 0.00000 0.00000 -0.00028
62 6D-2 0.00000 0.00000 -0.00001 0.00000 0.00000
36 37 38 39 40
36 2S 0.08517
37 3S 0.03327 0.01395
38 4PX 0.00000 0.00000 0.00003
39 4PY -0.00293 -0.00103 0.00000 0.00011
40 4PZ 0.00278 0.00104 0.00000 -0.00010 0.00011
41 5PX 0.00000 0.00000 0.00011 0.00000 0.00000
42 5PY -0.00403 -0.00129 0.00000 0.00017 -0.00011
43 5PZ 0.00366 0.00134 0.00000 -0.00013 0.00017
44 6D 0 0.00031 0.00013 0.00000 -0.00001 0.00002
45 6D+1 0.00000 0.00000 0.00001 0.00000 0.00000
46 6D-1 -0.00080 -0.00026 0.00000 0.00003 -0.00003
47 6D+2 -0.00056 -0.00018 0.00000 0.00002 -0.00001
48 6D-2 0.00000 0.00000 -0.00001 0.00000 0.00000
49 3 H 1S -0.00489 -0.00610 0.00000 -0.00036 -0.00048
50 2S -0.00640 -0.00873 0.00000 -0.00058 -0.00085
51 3S -0.00873 -0.00532 0.00000 0.00004 -0.00062
52 4PX 0.00000 0.00000 0.00003 0.00000 0.00000
53 4PY 0.00058 -0.00004 0.00000 -0.00005 0.00001
54 4PZ -0.00085 -0.00062 0.00000 -0.00001 -0.00003
55 5PX 0.00000 0.00000 0.00011 0.00000 0.00000
56 5PY 0.00302 0.00083 0.00000 -0.00015 0.00007
57 5PZ -0.00170 -0.00112 0.00000 0.00000 -0.00005
58 6D 0 -0.00044 -0.00021 0.00000 0.00001 -0.00001
59 6D+1 0.00000 0.00000 0.00001 0.00000 0.00000
60 6D-1 0.00023 0.00000 0.00000 -0.00002 0.00001
61 6D+2 -0.00047 -0.00014 0.00000 0.00002 -0.00001
62 6D-2 0.00000 0.00000 0.00001 0.00000 0.00000
41 42 43 44 45
41 5PX 0.00047
42 5PY 0.00000 0.00033
43 5PZ 0.00000 -0.00013 0.00026
44 6D 0 0.00000 0.00000 0.00003 0.00000
45 6D+1 0.00004 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00000 0.00005 -0.00004 0.00000 0.00000
47 6D+2 0.00000 0.00005 -0.00001 0.00000 0.00000
48 6D-2 -0.00004 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00000 -0.00182 -0.00092 -0.00026 0.00000
50 2S 0.00000 -0.00302 -0.00170 -0.00044 0.00000
51 3S 0.00000 -0.00083 -0.00112 -0.00021 0.00000
52 4PX 0.00011 0.00000 0.00000 0.00000 0.00001
53 4PY 0.00000 -0.00015 0.00000 -0.00001 0.00000
54 4PZ 0.00000 -0.00007 -0.00005 -0.00001 0.00000
55 5PX 0.00047 0.00000 0.00000 0.00000 0.00004
56 5PY 0.00000 -0.00031 0.00007 -0.00001 0.00000
57 5PZ 0.00000 -0.00007 -0.00005 -0.00002 0.00000
58 6D 0 0.00000 0.00001 -0.00002 0.00000 0.00000
59 6D+1 0.00004 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 -0.00005 0.00001 0.00000 0.00000
61 6D+2 0.00000 0.00005 -0.00001 0.00000 0.00000
62 6D-2 0.00004 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 6D-1 0.00001
47 6D+2 0.00001 0.00001
48 6D-2 0.00000 0.00000 0.00000
49 3 H 1S -0.00016 -0.00028 0.00000 0.03206
50 2S -0.00023 -0.00047 0.00000 0.05200 0.08517
51 3S 0.00000 -0.00014 0.00000 0.02000 0.03327
52 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000
53 4PY -0.00002 -0.00002 0.00000 0.00182 0.00293
54 4PZ -0.00001 -0.00001 0.00000 0.00177 0.00278
55 5PX 0.00000 0.00000 -0.00004 0.00000 0.00000
56 5PY -0.00005 -0.00005 0.00000 0.00245 0.00403
57 5PZ -0.00001 -0.00001 0.00000 0.00241 0.00366
58 6D 0 0.00000 0.00000 0.00000 0.00021 0.00031
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 -0.00001 -0.00001 0.00000 0.00051 0.00080
61 6D+2 0.00001 0.00001 0.00000 -0.00033 -0.00056
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 3S 0.01395
52 4PX 0.00000 0.00003
53 4PY 0.00103 0.00000 0.00011
54 4PZ 0.00104 0.00000 0.00010 0.00011
55 5PX 0.00000 0.00011 0.00000 0.00000 0.00047
56 5PY 0.00129 0.00000 0.00017 0.00011 0.00000
57 5PZ 0.00134 0.00000 0.00013 0.00017 0.00000
58 6D 0 0.00013 0.00000 0.00001 0.00002 0.00000
59 6D+1 0.00000 0.00001 0.00000 0.00000 0.00004
60 6D-1 0.00026 0.00000 0.00003 0.00003 0.00000
61 6D+2 -0.00018 0.00000 -0.00002 -0.00001 0.00000
62 6D-2 0.00000 0.00001 0.00000 0.00000 0.00004
56 57 58 59 60
56 5PY 0.00033
57 5PZ 0.00013 0.00026
58 6D 0 0.00000 0.00003 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00005 0.00004 0.00000 0.00000 0.00001
61 6D+2 -0.00005 -0.00001 0.00000 0.00000 -0.00001
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
61 62
61 6D+2 0.00001
62 6D-2 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 S 1S 1.08101
2 2S -0.29213 1.05758
3 3S 0.04673 -0.17619 0.32919
4 4S -0.01457 0.04791 0.04096 0.01027
5 5S 0.02804 -0.10778 0.21781 0.02927 0.16723
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 -0.00340 0.01476 -0.02554 -0.00772 -0.04656
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 0.00758 -0.03087 0.06627 0.01268 0.10514
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 0.00366 -0.01401 0.02671 0.00495 0.04435
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 0.00628 -0.02457 0.04947 0.00843 0.06488
18 10D 0 -0.00023 0.00104 -0.00266 -0.00056 -0.00468
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 0.00020 -0.00101 0.00314 0.00069 0.00583
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00002 -0.00002 0.00014 -0.00014 -0.00235
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 -0.00023 0.00078 -0.00242 -0.00008 0.00233
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00016 -0.00059 0.00128 0.00016 0.00070
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00032 -0.00113 0.00223 0.00015 -0.00057
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00316 -0.01169 0.02242 0.00167 -0.00238
36 2S 0.00292 -0.01092 0.02112 0.00069 -0.01562
37 3S -0.00055 0.00237 -0.00597 -0.00146 -0.01380
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY -0.00032 0.00119 -0.00228 -0.00020 -0.00025
40 4PZ 0.00038 -0.00146 0.00281 0.00031 0.00125
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PY -0.00030 0.00128 -0.00283 -0.00020 0.00073
43 5PZ 0.00067 -0.00269 0.00553 0.00068 0.00317
44 6D 0 0.00007 -0.00027 0.00040 0.00005 0.00033
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 -0.00017 0.00063 -0.00100 -0.00009 -0.00031
47 6D+2 -0.00005 0.00017 -0.00027 -0.00001 0.00021
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00316 -0.01169 0.02242 0.00167 -0.00238
50 2S 0.00292 -0.01092 0.02112 0.00069 -0.01562
51 3S -0.00055 0.00237 -0.00597 -0.00146 -0.01380
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00032 -0.00119 0.00228 0.00020 0.00025
54 4PZ 0.00038 -0.00146 0.00281 0.00031 0.00125
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00030 -0.00128 0.00283 0.00020 -0.00073
57 5PZ 0.00067 -0.00269 0.00553 0.00068 0.00317
58 6D 0 0.00007 -0.00027 0.00040 0.00005 0.00033
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00017 -0.00063 0.00100 0.00009 0.00031
61 6D+2 -0.00005 0.00017 -0.00027 -0.00001 0.00021
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 1.00157
7 6PY 0.00000 0.97532
8 6PZ 0.00000 0.00000 0.98526
9 7PX -0.12898 0.00000 0.00000 0.27138
10 7PY 0.00000 -0.07755 0.00000 0.00000 0.14362
11 7PZ 0.00000 0.00000 -0.09325 0.00000 0.00000
12 8PX 0.00588 0.00000 0.00000 0.11429 0.00000
13 8PY 0.00000 0.03368 0.00000 0.00000 0.05796
14 8PZ 0.00000 0.00000 0.02326 0.00000 0.00000
15 9PX -0.09474 0.00000 0.00000 0.21004 0.00000
16 9PY 0.00000 -0.02296 0.00000 0.00000 0.05022
17 9PZ 0.00000 0.00000 -0.04548 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00523 0.00000 0.00000
19 10D+1 0.00389 0.00000 0.00000 -0.00752 0.00000
20 10D-1 0.00000 0.01359 0.00000 0.00000 -0.02405
21 10D+2 0.00000 0.00000 -0.00550 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00228 0.00000 0.00000
24 11D+1 0.00085 0.00000 0.00000 -0.00337 0.00000
25 11D-1 0.00000 0.01097 0.00000 0.00000 -0.02466
26 11D+2 0.00000 0.00000 -0.00495 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 -0.00001 0.00000 0.00000
29 12F+1 -0.00081 0.00000 0.00000 0.00190 0.00000
30 12F-1 0.00000 -0.00248 0.00000 0.00000 0.00484
31 12F+2 0.00000 0.00000 0.00242 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00163 0.00000 0.00000 -0.00390 0.00000
34 12F-3 0.00000 0.00177 0.00000 0.00000 -0.00367
35 2 H 1S 0.00000 -0.02419 0.02081 0.00000 0.05037
36 2S 0.00000 -0.03708 0.03603 0.00000 0.08105
37 3S 0.00000 -0.01852 0.01356 0.00000 0.03719
38 4PX -0.00124 0.00000 0.00000 0.00275 0.00000
39 4PY 0.00000 0.00114 -0.00160 0.00000 -0.00208
40 4PZ 0.00000 -0.00167 0.00069 0.00000 0.00322
41 5PX -0.00502 0.00000 0.00000 0.01127 0.00000
42 5PY 0.00000 -0.00008 -0.00238 0.00000 -0.00089
43 5PZ 0.00000 -0.00148 0.00002 0.00000 0.00474
44 6D 0 0.00000 -0.00039 -0.00008 0.00000 0.00066
45 6D+1 -0.00051 0.00000 0.00000 0.00096 0.00000
46 6D-1 0.00000 0.00048 -0.00056 0.00000 -0.00050
47 6D+2 0.00000 0.00021 -0.00057 0.00000 -0.00008
48 6D-2 0.00051 0.00000 0.00000 -0.00100 0.00000
49 3 H 1S 0.00000 0.02419 0.02081 0.00000 -0.05037
50 2S 0.00000 0.03708 0.03603 0.00000 -0.08105
51 3S 0.00000 0.01852 0.01356 0.00000 -0.03719
52 4PX -0.00124 0.00000 0.00000 0.00275 0.00000
53 4PY 0.00000 0.00114 0.00160 0.00000 -0.00208
54 4PZ 0.00000 0.00167 0.00069 0.00000 -0.00322
55 5PX -0.00502 0.00000 0.00000 0.01127 0.00000
56 5PY 0.00000 -0.00008 0.00238 0.00000 -0.00089
57 5PZ 0.00000 0.00148 0.00002 0.00000 -0.00474
58 6D 0 0.00000 0.00039 -0.00008 0.00000 -0.00066
59 6D+1 -0.00051 0.00000 0.00000 0.00096 0.00000
60 6D-1 0.00000 0.00048 0.00056 0.00000 -0.00050
61 6D+2 0.00000 -0.00021 -0.00057 0.00000 0.00008
62 6D-2 -0.00051 0.00000 0.00000 0.00100 0.00000
11 12 13 14 15
11 7PZ 0.17627
12 8PX 0.00000 0.05198
13 8PY 0.00000 0.00000 0.02791
14 8PZ 0.07570 0.00000 0.00000 0.03682
15 9PX 0.00000 0.08878 0.00000 0.00000 0.16259
16 9PY 0.00000 0.00000 0.02056 0.00000 0.00000
17 9PZ 0.09539 0.00000 0.00000 0.04120 0.00000
18 10D 0 -0.00830 0.00000 0.00000 -0.00351 0.00000
19 10D+1 0.00000 -0.00315 0.00000 0.00000 -0.00582
20 10D-1 0.00000 0.00000 -0.00966 0.00000 0.00000
21 10D+2 0.01060 0.00000 0.00000 0.00457 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00645 0.00000 0.00000 -0.00287 0.00000
24 11D+1 0.00000 -0.00147 0.00000 0.00000 -0.00261
25 11D-1 0.00000 0.00000 -0.01012 0.00000 0.00000
26 11D+2 0.00999 0.00000 0.00000 0.00436 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 -0.00014 0.00000 0.00000 -0.00008 0.00000
29 12F+1 0.00000 0.00081 0.00000 0.00000 0.00147
30 12F-1 0.00000 0.00000 0.00196 0.00000 0.00000
31 12F+2 -0.00499 0.00000 0.00000 -0.00219 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 -0.00166 0.00000 0.00000 -0.00302
34 12F-3 0.00000 0.00000 -0.00150 0.00000 0.00000
35 2 H 1S -0.04125 0.00000 0.02054 -0.01808 0.00000
36 2S -0.07443 0.00000 0.03317 -0.03259 0.00000
37 3S -0.02739 0.00000 0.01512 -0.01186 0.00000
38 4PX 0.00000 0.00116 0.00000 0.00000 0.00213
39 4PY 0.00288 0.00000 -0.00084 0.00126 0.00000
40 4PZ -0.00105 0.00000 0.00130 -0.00047 0.00000
41 5PX 0.00000 0.00477 0.00000 0.00000 0.00872
42 5PY 0.00634 0.00000 -0.00040 0.00283 0.00000
43 5PZ -0.00018 0.00000 0.00199 -0.00013 0.00000
44 6D 0 0.00027 0.00000 0.00026 0.00012 0.00000
45 6D+1 0.00000 0.00040 0.00000 0.00000 0.00075
46 6D-1 0.00074 0.00000 -0.00019 0.00032 0.00000
47 6D+2 0.00097 0.00000 -0.00002 0.00042 0.00000
48 6D-2 0.00000 -0.00042 0.00000 0.00000 -0.00077
49 3 H 1S -0.04125 0.00000 -0.02054 -0.01808 0.00000
50 2S -0.07443 0.00000 -0.03317 -0.03259 0.00000
51 3S -0.02739 0.00000 -0.01512 -0.01186 0.00000
52 4PX 0.00000 0.00116 0.00000 0.00000 0.00213
53 4PY -0.00288 0.00000 -0.00084 -0.00126 0.00000
54 4PZ -0.00105 0.00000 -0.00130 -0.00047 0.00000
55 5PX 0.00000 0.00477 0.00000 0.00000 0.00872
56 5PY -0.00634 0.00000 -0.00040 -0.00283 0.00000
57 5PZ -0.00018 0.00000 -0.00199 -0.00013 0.00000
58 6D 0 0.00027 0.00000 -0.00026 0.00012 0.00000
59 6D+1 0.00000 0.00040 0.00000 0.00000 0.00075
60 6D-1 -0.00074 0.00000 -0.00019 -0.00032 0.00000
61 6D+2 0.00097 0.00000 0.00002 0.00042 0.00000
62 6D-2 0.00000 0.00042 0.00000 0.00000 0.00077
16 17 18 19 20
16 9PY 0.01758
17 9PZ 0.00000 0.05225
18 10D 0 0.00000 -0.00447 0.00039
19 10D+1 0.00000 0.00000 0.00000 0.00021
20 10D-1 -0.00841 0.00000 0.00000 0.00000 0.00403
21 10D+2 0.00000 0.00570 -0.00050 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 -0.00338 0.00031 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00009 0.00000
25 11D-1 -0.00863 0.00000 0.00000 0.00000 0.00413
26 11D+2 0.00000 0.00513 -0.00048 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 -0.00002 0.00001 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 -0.00005 0.00000
30 12F-1 0.00169 0.00000 0.00000 0.00000 -0.00081
31 12F+2 0.00000 -0.00252 0.00024 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00011 0.00000
34 12F-3 -0.00128 0.00000 0.00000 0.00000 0.00061
35 2 H 1S 0.01763 -0.02064 0.00200 0.00000 -0.00843
36 2S 0.02837 -0.03811 0.00357 0.00000 -0.01357
37 3S 0.01301 -0.01463 0.00129 0.00000 -0.00623
38 4PX 0.00000 0.00000 0.00000 -0.00008 0.00000
39 4PY -0.00073 0.00141 -0.00014 0.00000 0.00035
40 4PZ 0.00113 -0.00043 0.00005 0.00000 -0.00054
41 5PX 0.00000 0.00000 0.00000 -0.00031 0.00000
42 5PY -0.00031 0.00320 -0.00031 0.00000 0.00015
43 5PZ 0.00166 0.00015 0.00002 0.00000 -0.00079
44 6D 0 0.00023 0.00016 -0.00001 0.00000 -0.00011
45 6D+1 0.00000 0.00000 0.00000 -0.00003 0.00000
46 6D-1 -0.00017 0.00034 -0.00004 0.00000 0.00008
47 6D+2 -0.00003 0.00050 -0.00005 0.00000 0.00001
48 6D-2 0.00000 0.00000 0.00000 0.00003 0.00000
49 3 H 1S -0.01763 -0.02064 0.00200 0.00000 0.00843
50 2S -0.02837 -0.03811 0.00357 0.00000 0.01357
51 3S -0.01301 -0.01463 0.00129 0.00000 0.00623
52 4PX 0.00000 0.00000 0.00000 -0.00008 0.00000
53 4PY -0.00073 -0.00141 0.00014 0.00000 0.00035
54 4PZ -0.00113 -0.00043 0.00005 0.00000 0.00054
55 5PX 0.00000 0.00000 0.00000 -0.00031 0.00000
56 5PY -0.00031 -0.00320 0.00031 0.00000 0.00015
57 5PZ -0.00166 0.00015 0.00002 0.00000 0.00079
58 6D 0 -0.00023 0.00016 -0.00001 0.00000 0.00011
59 6D+1 0.00000 0.00000 0.00000 -0.00003 0.00000
60 6D-1 -0.00017 -0.00034 0.00004 0.00000 0.00008
61 6D+2 0.00003 0.00050 -0.00005 0.00000 -0.00001
62 6D-2 0.00000 0.00000 0.00000 -0.00003 0.00000
21 22 23 24 25
21 10D+2 0.00064
22 10D-2 0.00000 0.00000
23 11D 0 -0.00040 0.00000 0.00026
24 11D+1 0.00000 0.00000 0.00000 0.00004
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00424
26 11D+2 0.00062 0.00000 -0.00042 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 -0.00001 0.00000 0.00002 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 -0.00002 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 -0.00083
31 12F+2 -0.00031 0.00000 0.00022 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00005 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00063
35 2 H 1S -0.00259 0.00000 0.00183 0.00000 -0.00866
36 2S -0.00461 0.00000 0.00315 0.00000 -0.01393
37 3S -0.00166 0.00000 0.00104 0.00000 -0.00639
38 4PX 0.00000 0.00000 0.00000 -0.00003 0.00000
39 4PY 0.00018 0.00000 -0.00013 0.00000 0.00036
40 4PZ -0.00007 0.00000 0.00007 0.00000 -0.00055
41 5PX 0.00000 0.00000 0.00000 -0.00014 0.00000
42 5PY 0.00040 0.00000 -0.00028 0.00000 0.00015
43 5PZ -0.00003 0.00000 0.00005 0.00000 -0.00082
44 6D 0 0.00002 0.00000 -0.00001 0.00000 -0.00011
45 6D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
46 6D-1 0.00005 0.00000 -0.00004 0.00000 0.00009
47 6D+2 0.00006 0.00000 -0.00004 0.00000 0.00001
48 6D-2 0.00000 0.00000 0.00000 0.00001 0.00000
49 3 H 1S -0.00259 0.00000 0.00183 0.00000 0.00866
50 2S -0.00461 0.00000 0.00315 0.00000 0.01393
51 3S -0.00166 0.00000 0.00104 0.00000 0.00639
52 4PX 0.00000 0.00000 0.00000 -0.00003 0.00000
53 4PY -0.00018 0.00000 0.00013 0.00000 0.00036
54 4PZ -0.00007 0.00000 0.00007 0.00000 0.00055
55 5PX 0.00000 0.00000 0.00000 -0.00014 0.00000
56 5PY -0.00040 0.00000 0.00028 0.00000 0.00015
57 5PZ -0.00003 0.00000 0.00005 0.00000 0.00082
58 6D 0 0.00002 0.00000 -0.00001 0.00000 0.00011
59 6D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
60 6D-1 -0.00005 0.00000 0.00004 0.00000 0.00009
61 6D+2 0.00006 0.00000 -0.00004 0.00000 -0.00001
62 6D-2 0.00000 0.00000 0.00000 -0.00001 0.00000
26 27 28 29 30
26 11D+2 0.00069
27 11D-2 0.00000 0.00000
28 12F 0 -0.00004 0.00000 0.00001
29 12F+1 0.00000 0.00000 0.00000 0.00001
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00016
31 12F+2 -0.00037 0.00000 0.00002 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 -0.00003 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 -0.00012
35 2 H 1S -0.00311 0.00000 0.00020 0.00000 0.00170
36 2S -0.00522 0.00000 0.00027 0.00000 0.00273
37 3S -0.00164 0.00000 0.00004 0.00000 0.00125
38 4PX 0.00000 0.00000 0.00000 0.00002 0.00000
39 4PY 0.00023 0.00000 -0.00002 0.00000 -0.00007
40 4PZ -0.00012 0.00000 0.00001 0.00000 0.00011
41 5PX 0.00000 0.00000 0.00000 0.00008 0.00000
42 5PY 0.00047 0.00000 -0.00003 0.00000 -0.00003
43 5PZ -0.00012 0.00000 0.00002 0.00000 0.00016
44 6D 0 0.00001 0.00000 0.00000 0.00000 0.00002
45 6D+1 0.00000 0.00000 0.00000 0.00001 0.00000
46 6D-1 0.00007 0.00000 -0.00001 0.00000 -0.00002
47 6D+2 0.00007 0.00000 0.00000 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 -0.00001 0.00000
49 3 H 1S -0.00311 0.00000 0.00020 0.00000 -0.00170
50 2S -0.00522 0.00000 0.00027 0.00000 -0.00273
51 3S -0.00164 0.00000 0.00004 0.00000 -0.00125
52 4PX 0.00000 0.00000 0.00000 0.00002 0.00000
53 4PY -0.00023 0.00000 0.00002 0.00000 -0.00007
54 4PZ -0.00012 0.00000 0.00001 0.00000 -0.00011
55 5PX 0.00000 0.00000 0.00000 0.00008 0.00000
56 5PY -0.00047 0.00000 0.00003 0.00000 -0.00003
57 5PZ -0.00012 0.00000 0.00002 0.00000 -0.00016
58 6D 0 0.00001 0.00000 0.00000 0.00000 -0.00002
59 6D+1 0.00000 0.00000 0.00000 0.00001 0.00000
60 6D-1 -0.00007 0.00000 0.00001 0.00000 -0.00002
61 6D+2 0.00007 0.00000 0.00000 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00001 0.00000
31 32 33 34 35
31 12F+2 0.00020
32 12F-2 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00006
34 12F-3 0.00000 0.00000 0.00000 0.00009
35 2 H 1S 0.00168 0.00000 0.00000 -0.00129 0.03206
36 2S 0.00277 0.00000 0.00000 -0.00207 0.05200
37 3S 0.00083 0.00000 0.00000 -0.00095 0.02000
38 4PX 0.00000 0.00000 -0.00004 0.00000 0.00000
39 4PY -0.00013 0.00000 0.00000 0.00005 -0.00182
40 4PZ 0.00007 0.00000 0.00000 -0.00008 0.00177
41 5PX 0.00000 0.00000 -0.00016 0.00000 0.00000
42 5PY -0.00025 0.00000 0.00000 0.00002 -0.00245
43 5PZ 0.00008 0.00000 0.00000 -0.00012 0.00241
44 6D 0 0.00000 0.00000 0.00000 -0.00002 0.00021
45 6D+1 0.00000 0.00000 -0.00001 0.00000 0.00000
46 6D-1 -0.00004 0.00000 0.00000 0.00001 -0.00051
47 6D+2 -0.00004 0.00000 0.00000 0.00000 -0.00033
48 6D-2 0.00000 0.00000 0.00001 0.00000 0.00000
49 3 H 1S 0.00168 0.00000 0.00000 0.00129 -0.00329
50 2S 0.00277 0.00000 0.00000 0.00207 -0.00489
51 3S 0.00083 0.00000 0.00000 0.00095 -0.00610
52 4PX 0.00000 0.00000 -0.00004 0.00000 0.00000
53 4PY 0.00013 0.00000 0.00000 0.00005 0.00036
54 4PZ 0.00007 0.00000 0.00000 0.00008 -0.00048
55 5PX 0.00000 0.00000 -0.00016 0.00000 0.00000
56 5PY 0.00025 0.00000 0.00000 0.00002 0.00182
57 5PZ 0.00008 0.00000 0.00000 0.00012 -0.00092
58 6D 0 0.00000 0.00000 0.00000 0.00002 -0.00026
59 6D+1 0.00000 0.00000 -0.00001 0.00000 0.00000
60 6D-1 0.00004 0.00000 0.00000 0.00001 0.00016
61 6D+2 -0.00004 0.00000 0.00000 0.00000 -0.00028
62 6D-2 0.00000 0.00000 -0.00001 0.00000 0.00000
36 37 38 39 40
36 2S 0.08517
37 3S 0.03327 0.01395
38 4PX 0.00000 0.00000 0.00003
39 4PY -0.00293 -0.00103 0.00000 0.00011
40 4PZ 0.00278 0.00104 0.00000 -0.00010 0.00011
41 5PX 0.00000 0.00000 0.00011 0.00000 0.00000
42 5PY -0.00403 -0.00129 0.00000 0.00017 -0.00011
43 5PZ 0.00366 0.00134 0.00000 -0.00013 0.00017
44 6D 0 0.00031 0.00013 0.00000 -0.00001 0.00002
45 6D+1 0.00000 0.00000 0.00001 0.00000 0.00000
46 6D-1 -0.00080 -0.00026 0.00000 0.00003 -0.00003
47 6D+2 -0.00056 -0.00018 0.00000 0.00002 -0.00001
48 6D-2 0.00000 0.00000 -0.00001 0.00000 0.00000
49 3 H 1S -0.00489 -0.00610 0.00000 -0.00036 -0.00048
50 2S -0.00640 -0.00873 0.00000 -0.00058 -0.00085
51 3S -0.00873 -0.00532 0.00000 0.00004 -0.00062
52 4PX 0.00000 0.00000 0.00003 0.00000 0.00000
53 4PY 0.00058 -0.00004 0.00000 -0.00005 0.00001
54 4PZ -0.00085 -0.00062 0.00000 -0.00001 -0.00003
55 5PX 0.00000 0.00000 0.00011 0.00000 0.00000
56 5PY 0.00302 0.00083 0.00000 -0.00015 0.00007
57 5PZ -0.00170 -0.00112 0.00000 0.00000 -0.00005
58 6D 0 -0.00044 -0.00021 0.00000 0.00001 -0.00001
59 6D+1 0.00000 0.00000 0.00001 0.00000 0.00000
60 6D-1 0.00023 0.00000 0.00000 -0.00002 0.00001
61 6D+2 -0.00047 -0.00014 0.00000 0.00002 -0.00001
62 6D-2 0.00000 0.00000 0.00001 0.00000 0.00000
41 42 43 44 45
41 5PX 0.00047
42 5PY 0.00000 0.00033
43 5PZ 0.00000 -0.00013 0.00026
44 6D 0 0.00000 0.00000 0.00003 0.00000
45 6D+1 0.00004 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00000 0.00005 -0.00004 0.00000 0.00000
47 6D+2 0.00000 0.00005 -0.00001 0.00000 0.00000
48 6D-2 -0.00004 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00000 -0.00182 -0.00092 -0.00026 0.00000
50 2S 0.00000 -0.00302 -0.00170 -0.00044 0.00000
51 3S 0.00000 -0.00083 -0.00112 -0.00021 0.00000
52 4PX 0.00011 0.00000 0.00000 0.00000 0.00001
53 4PY 0.00000 -0.00015 0.00000 -0.00001 0.00000
54 4PZ 0.00000 -0.00007 -0.00005 -0.00001 0.00000
55 5PX 0.00047 0.00000 0.00000 0.00000 0.00004
56 5PY 0.00000 -0.00031 0.00007 -0.00001 0.00000
57 5PZ 0.00000 -0.00007 -0.00005 -0.00002 0.00000
58 6D 0 0.00000 0.00001 -0.00002 0.00000 0.00000
59 6D+1 0.00004 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 -0.00005 0.00001 0.00000 0.00000
61 6D+2 0.00000 0.00005 -0.00001 0.00000 0.00000
62 6D-2 0.00004 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 6D-1 0.00001
47 6D+2 0.00001 0.00001
48 6D-2 0.00000 0.00000 0.00000
49 3 H 1S -0.00016 -0.00028 0.00000 0.03206
50 2S -0.00023 -0.00047 0.00000 0.05200 0.08517
51 3S 0.00000 -0.00014 0.00000 0.02000 0.03327
52 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000
53 4PY -0.00002 -0.00002 0.00000 0.00182 0.00293
54 4PZ -0.00001 -0.00001 0.00000 0.00177 0.00278
55 5PX 0.00000 0.00000 -0.00004 0.00000 0.00000
56 5PY -0.00005 -0.00005 0.00000 0.00245 0.00403
57 5PZ -0.00001 -0.00001 0.00000 0.00241 0.00366
58 6D 0 0.00000 0.00000 0.00000 0.00021 0.00031
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 -0.00001 -0.00001 0.00000 0.00051 0.00080
61 6D+2 0.00001 0.00001 0.00000 -0.00033 -0.00056
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 3S 0.01395
52 4PX 0.00000 0.00003
53 4PY 0.00103 0.00000 0.00011
54 4PZ 0.00104 0.00000 0.00010 0.00011
55 5PX 0.00000 0.00011 0.00000 0.00000 0.00047
56 5PY 0.00129 0.00000 0.00017 0.00011 0.00000
57 5PZ 0.00134 0.00000 0.00013 0.00017 0.00000
58 6D 0 0.00013 0.00000 0.00001 0.00002 0.00000
59 6D+1 0.00000 0.00001 0.00000 0.00000 0.00004
60 6D-1 0.00026 0.00000 0.00003 0.00003 0.00000
61 6D+2 -0.00018 0.00000 -0.00002 -0.00001 0.00000
62 6D-2 0.00000 0.00001 0.00000 0.00000 0.00004
56 57 58 59 60
56 5PY 0.00033
57 5PZ 0.00013 0.00026
58 6D 0 0.00000 0.00003 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00005 0.00004 0.00000 0.00000 0.00001
61 6D+2 -0.00005 -0.00001 0.00000 0.00000 -0.00001
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
61 62
61 6D+2 0.00001
62 6D-2 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 S 1S 2.16201
2 2S -0.15667 2.11516
3 3S -0.00366 -0.05139 0.65839
4 4S -0.00391 0.06921 0.05775 0.02054
5 5S 0.00206 -0.05552 0.37311 0.03466 0.33446
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 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00000 -0.00009 0.00640 0.00014 -0.00096
36 2S 0.00005 -0.00153 0.01505 0.00027 -0.01468
37 3S -0.00002 0.00054 -0.00571 -0.00084 -0.01878
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY 0.00000 -0.00002 0.00052 0.00002 0.00004
40 4PZ 0.00000 -0.00002 0.00061 0.00003 0.00017
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PY 0.00001 -0.00029 0.00186 0.00010 -0.00036
43 5PZ 0.00002 -0.00058 0.00348 0.00034 0.00152
44 6D 0 0.00000 -0.00001 0.00002 0.00000 0.00001
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00000 -0.00005 0.00024 0.00002 0.00002
47 6D+2 0.00000 -0.00001 0.00003 0.00000 -0.00001
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00000 -0.00009 0.00640 0.00014 -0.00096
50 2S 0.00005 -0.00153 0.01505 0.00027 -0.01468
51 3S -0.00002 0.00054 -0.00571 -0.00084 -0.01878
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00000 -0.00002 0.00052 0.00002 0.00004
54 4PZ 0.00000 -0.00002 0.00061 0.00003 0.00017
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00001 -0.00029 0.00186 0.00010 -0.00036
57 5PZ 0.00002 -0.00058 0.00348 0.00034 0.00152
58 6D 0 0.00000 -0.00001 0.00002 0.00000 0.00001
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 -0.00005 0.00024 0.00002 0.00002
61 6D+2 0.00000 -0.00001 0.00003 0.00000 -0.00001
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 2.00314
7 6PY 0.00000 1.95065
8 6PZ 0.00000 0.00000 1.97052
9 7PX -0.03898 0.00000 0.00000 0.54275
10 7PY 0.00000 -0.02344 0.00000 0.00000 0.28724
11 7PZ 0.00000 0.00000 -0.02818 0.00000 0.00000
12 8PX 0.00537 0.00000 0.00000 0.16752 0.00000
13 8PY 0.00000 0.03078 0.00000 0.00000 0.08495
14 8PZ 0.00000 0.00000 0.02126 0.00000 0.00000
15 9PX -0.01070 0.00000 0.00000 0.29777 0.00000
16 9PY 0.00000 -0.00259 0.00000 0.00000 0.07120
17 9PZ 0.00000 0.00000 -0.00513 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 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00000 -0.00018 -0.00015 0.00000 0.02244
36 2S 0.00000 -0.00216 -0.00201 0.00000 0.05972
37 3S 0.00000 -0.00060 -0.00042 0.00000 0.01798
38 4PX 0.00000 0.00000 0.00000 0.00054 0.00000
39 4PY 0.00000 -0.00001 -0.00002 0.00000 0.00032
40 4PZ 0.00000 -0.00002 -0.00001 0.00000 0.00108
41 5PX -0.00024 0.00000 0.00000 0.00716 0.00000
42 5PY 0.00000 0.00000 -0.00025 0.00000 0.00010
43 5PZ 0.00000 -0.00016 0.00000 0.00000 0.00342
44 6D 0 0.00000 -0.00001 0.00000 0.00000 0.00015
45 6D+1 -0.00001 0.00000 0.00000 0.00022 0.00000
46 6D-1 0.00000 -0.00003 -0.00004 0.00000 0.00007
47 6D+2 0.00000 -0.00001 -0.00002 0.00000 0.00000
48 6D-2 -0.00001 0.00000 0.00000 0.00024 0.00000
49 3 H 1S 0.00000 -0.00018 -0.00015 0.00000 0.02244
50 2S 0.00000 -0.00216 -0.00201 0.00000 0.05972
51 3S 0.00000 -0.00060 -0.00042 0.00000 0.01798
52 4PX 0.00000 0.00000 0.00000 0.00054 0.00000
53 4PY 0.00000 -0.00001 -0.00002 0.00000 0.00032
54 4PZ 0.00000 -0.00002 -0.00001 0.00000 0.00108
55 5PX -0.00024 0.00000 0.00000 0.00716 0.00000
56 5PY 0.00000 0.00000 -0.00025 0.00000 0.00010
57 5PZ 0.00000 -0.00016 0.00000 0.00000 0.00342
58 6D 0 0.00000 -0.00001 0.00000 0.00000 0.00015
59 6D+1 -0.00001 0.00000 0.00000 0.00022 0.00000
60 6D-1 0.00000 -0.00003 -0.00004 0.00000 0.00007
61 6D+2 0.00000 -0.00001 -0.00002 0.00000 0.00000
62 6D-2 -0.00001 0.00000 0.00000 0.00024 0.00000
11 12 13 14 15
11 7PZ 0.35254
12 8PX 0.00000 0.10397
13 8PY 0.00000 0.00000 0.05582
14 8PZ 0.11097 0.00000 0.00000 0.07363
15 9PX 0.00000 0.05621 0.00000 0.00000 0.32518
16 9PY 0.00000 0.00000 0.01301 0.00000 0.00000
17 9PZ 0.13524 0.00000 0.00000 0.02608 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 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.01761 0.00000 0.00284 0.00239 0.00000
36 2S 0.05257 0.00000 0.01125 0.01060 0.00000
37 3S 0.01269 0.00000 0.00291 0.00219 0.00000
38 4PX 0.00000 0.00007 0.00000 0.00000 0.00043
39 4PY 0.00096 0.00000 0.00013 0.00025 0.00000
40 4PZ 0.00013 0.00000 0.00026 0.00006 0.00000
41 5PX 0.00000 0.00138 0.00000 0.00000 0.00628
42 5PY 0.00458 0.00000 0.00009 0.00142 0.00000
43 5PZ 0.00001 0.00000 0.00100 0.00002 0.00000
44 6D 0 0.00005 0.00000 0.00005 0.00001 0.00000
45 6D+1 0.00000 0.00006 0.00000 0.00000 0.00007
46 6D-1 0.00009 0.00000 0.00006 0.00010 0.00000
47 6D+2 0.00018 0.00000 0.00000 0.00010 0.00000
48 6D-2 0.00000 0.00006 0.00000 0.00000 0.00008
49 3 H 1S 0.01761 0.00000 0.00284 0.00239 0.00000
50 2S 0.05257 0.00000 0.01125 0.01060 0.00000
51 3S 0.01269 0.00000 0.00291 0.00219 0.00000
52 4PX 0.00000 0.00007 0.00000 0.00000 0.00043
53 4PY 0.00096 0.00000 0.00013 0.00025 0.00000
54 4PZ 0.00013 0.00000 0.00026 0.00006 0.00000
55 5PX 0.00000 0.00138 0.00000 0.00000 0.00628
56 5PY 0.00458 0.00000 0.00009 0.00142 0.00000
57 5PZ 0.00001 0.00000 0.00100 0.00002 0.00000
58 6D 0 0.00005 0.00000 0.00005 0.00001 0.00000
59 6D+1 0.00000 0.00006 0.00000 0.00000 0.00007
60 6D-1 0.00009 0.00000 0.00006 0.00010 0.00000
61 6D+2 0.00018 0.00000 0.00000 0.00010 0.00000
62 6D-2 0.00000 0.00006 0.00000 0.00000 0.00008
16 17 18 19 20
16 9PY 0.03516
17 9PZ 0.00000 0.10451
18 10D 0 0.00000 0.00000 0.00078
19 10D+1 0.00000 0.00000 0.00000 0.00042
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00806
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 0.00037 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00011 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00493
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 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00800 0.00897 0.00037 0.00000 0.00612
36 2S 0.02457 0.03163 0.00072 0.00000 0.01084
37 3S 0.01085 0.01169 0.00009 0.00000 0.00173
38 4PX 0.00000 0.00000 0.00000 0.00003 0.00000
39 4PY -0.00005 0.00019 0.00005 0.00000 0.00006
40 4PZ 0.00015 -0.00003 -0.00001 0.00000 0.00007
41 5PX 0.00000 0.00000 0.00000 0.00023 0.00000
42 5PY -0.00010 0.00128 0.00020 0.00000 0.00001
43 5PZ 0.00066 0.00005 -0.00001 0.00000 -0.00001
44 6D 0 0.00002 0.00001 0.00000 0.00000 -0.00001
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 -0.00001 -0.00001 0.00000 0.00000 0.00000
47 6D+2 0.00000 0.00002 0.00001 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00001 0.00000
49 3 H 1S 0.00800 0.00897 0.00037 0.00000 0.00612
50 2S 0.02457 0.03163 0.00072 0.00000 0.01084
51 3S 0.01085 0.01169 0.00009 0.00000 0.00173
52 4PX 0.00000 0.00000 0.00000 0.00003 0.00000
53 4PY -0.00005 0.00019 0.00005 0.00000 0.00006
54 4PZ 0.00015 -0.00003 -0.00001 0.00000 0.00007
55 5PX 0.00000 0.00000 0.00000 0.00023 0.00000
56 5PY -0.00010 0.00128 0.00020 0.00000 0.00001
57 5PZ 0.00066 0.00005 -0.00001 0.00000 -0.00001
58 6D 0 0.00002 0.00001 0.00000 0.00000 -0.00001
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 -0.00001 -0.00001 0.00000 0.00000 0.00000
61 6D+2 0.00000 0.00002 0.00001 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00001 0.00000
21 22 23 24 25
21 10D+2 0.00128
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00052
24 11D+1 0.00000 0.00000 0.00000 0.00008
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00848
26 11D+2 0.00074 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00098 0.00000 0.00013 0.00000 0.00252
36 2S 0.00192 0.00000 0.00026 0.00000 0.00454
37 3S 0.00024 0.00000 0.00002 0.00000 0.00046
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY -0.00001 0.00000 0.00003 0.00000 0.00012
40 4PZ 0.00002 0.00000 0.00000 0.00000 0.00016
41 5PX 0.00000 0.00000 0.00000 0.00004 0.00000
42 5PY -0.00014 0.00000 0.00009 0.00000 0.00004
43 5PZ 0.00001 0.00000 -0.00001 0.00000 0.00017
44 6D 0 0.00000 0.00000 0.00000 0.00000 0.00001
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00000 0.00000 0.00000 0.00000 0.00003
47 6D+2 0.00000 0.00000 0.00001 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00098 0.00000 0.00013 0.00000 0.00252
50 2S 0.00192 0.00000 0.00026 0.00000 0.00454
51 3S 0.00024 0.00000 0.00002 0.00000 0.00046
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY -0.00001 0.00000 0.00003 0.00000 0.00012
54 4PZ 0.00002 0.00000 0.00000 0.00000 0.00016
55 5PX 0.00000 0.00000 0.00000 0.00004 0.00000
56 5PY -0.00014 0.00000 0.00009 0.00000 0.00004
57 5PZ 0.00001 0.00000 -0.00001 0.00000 0.00017
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00001
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00003
61 6D+2 0.00000 0.00000 0.00001 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00139
27 11D-2 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00001
29 12F+1 0.00000 0.00000 0.00000 0.00003
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00033
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00047 0.00000 0.00003 0.00000 0.00069
36 2S 0.00089 0.00000 0.00002 0.00000 0.00060
37 3S 0.00006 0.00000 0.00000 0.00000 0.00003
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY 0.00002 0.00000 0.00000 0.00000 0.00003
40 4PZ 0.00003 0.00000 0.00000 0.00000 -0.00001
41 5PX 0.00000 0.00000 0.00000 0.00002 0.00000
42 5PY -0.00002 0.00000 -0.00001 0.00000 0.00001
43 5PZ 0.00003 0.00000 0.00001 0.00000 -0.00005
44 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00047 0.00000 0.00003 0.00000 0.00069
50 2S 0.00089 0.00000 0.00002 0.00000 0.00060
51 3S 0.00006 0.00000 0.00000 0.00000 0.00003
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00002 0.00000 0.00000 0.00000 0.00003
54 4PZ 0.00003 0.00000 0.00000 0.00000 -0.00001
55 5PX 0.00000 0.00000 0.00000 0.00002 0.00000
56 5PY -0.00002 0.00000 -0.00001 0.00000 0.00001
57 5PZ 0.00003 0.00000 0.00001 0.00000 -0.00005
58 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 12F+2 0.00039
32 12F-2 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00011
34 12F-3 0.00000 0.00000 0.00000 0.00019
35 2 H 1S 0.00078 0.00000 0.00000 0.00025 0.06413
36 2S 0.00069 0.00000 0.00000 0.00022 0.07345
37 3S 0.00002 0.00000 0.00000 0.00001 0.01494
38 4PX 0.00000 0.00000 0.00001 0.00000 0.00000
39 4PY 0.00002 0.00000 0.00000 0.00000 0.00000
40 4PZ 0.00002 0.00000 0.00000 0.00002 0.00000
41 5PX 0.00000 0.00000 0.00005 0.00000 0.00000
42 5PY -0.00003 0.00000 0.00000 0.00000 0.00000
43 5PZ 0.00001 0.00000 0.00000 0.00002 0.00000
44 6D 0 0.00000 0.00000 0.00000 0.00001 0.00000
45 6D+1 0.00000 0.00000 0.00001 0.00000 0.00000
46 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00078 0.00000 0.00000 0.00025 0.00000
50 2S 0.00069 0.00000 0.00000 0.00022 -0.00021
51 3S 0.00002 0.00000 0.00000 0.00001 -0.00127
52 4PX 0.00000 0.00000 0.00001 0.00000 0.00000
53 4PY 0.00002 0.00000 0.00000 0.00000 0.00000
54 4PZ 0.00002 0.00000 0.00000 0.00002 0.00000
55 5PX 0.00000 0.00000 0.00005 0.00000 0.00000
56 5PY -0.00003 0.00000 0.00000 0.00000 0.00018
57 5PZ 0.00001 0.00000 0.00000 0.00002 0.00000
58 6D 0 0.00000 0.00000 0.00000 0.00001 0.00000
59 6D+1 0.00000 0.00000 0.00001 0.00000 0.00000
60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 2S 0.17035
37 3S 0.05249 0.02791
38 4PX 0.00000 0.00000 0.00006
39 4PY 0.00000 0.00000 0.00000 0.00023
40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00022
41 5PX 0.00000 0.00000 0.00014 0.00000 0.00000
42 5PY 0.00000 0.00000 0.00000 0.00021 0.00000
43 5PZ 0.00000 0.00000 0.00000 0.00000 0.00020
44 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S -0.00021 -0.00127 0.00000 0.00000 0.00000
50 2S -0.00143 -0.00481 0.00000 0.00004 0.00000
51 3S -0.00481 -0.00533 0.00000 -0.00001 0.00000
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00004 -0.00001 0.00000 0.00000 0.00000
54 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00115 0.00039 0.00000 0.00002 0.00000
57 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
58 6D 0 0.00002 0.00001 0.00000 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 6D+2 0.00004 0.00001 0.00000 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 5PX 0.00094
42 5PY 0.00000 0.00065
43 5PZ 0.00000 0.00000 0.00052
44 6D 0 0.00000 0.00000 0.00000 0.00001
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001
46 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00000 0.00018 0.00000 0.00000 0.00000
50 2S 0.00000 0.00115 0.00000 0.00002 0.00000
51 3S 0.00000 0.00039 0.00000 0.00001 0.00000
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00000 0.00002 0.00000 0.00000 0.00000
54 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
55 5PX 0.00007 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00000 0.00019 0.00000 0.00000 0.00000
57 5PZ 0.00000 0.00000 -0.00001 0.00000 0.00000
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 6D+2 0.00000 0.00001 0.00000 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 6D-1 0.00002
47 6D+2 0.00000 0.00001
48 6D-2 0.00000 0.00000 0.00001
49 3 H 1S 0.00000 0.00000 0.00000 0.06413
50 2S 0.00000 0.00004 0.00000 0.07345 0.17035
51 3S 0.00000 0.00001 0.00000 0.01494 0.05249
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
54 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00000 0.00001 0.00000 0.00000 0.00000
57 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 3S 0.02791
52 4PX 0.00000 0.00006
53 4PY 0.00000 0.00000 0.00023
54 4PZ 0.00000 0.00000 0.00000 0.00022
55 5PX 0.00000 0.00014 0.00000 0.00000 0.00094
56 5PY 0.00000 0.00000 0.00021 0.00000 0.00000
57 5PZ 0.00000 0.00000 0.00000 0.00020 0.00000
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 5PY 0.00065
57 5PZ 0.00000 0.00052
58 6D 0 0.00000 0.00000 0.00001
59 6D+1 0.00000 0.00000 0.00000 0.00001
60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00002
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
61 62
61 6D+2 0.00001
62 6D-2 0.00000 0.00001
Gross orbital populations:
Total Alpha Beta Spin
1 1 S 1S 1.99997 0.99999 0.99999 0.00000
2 2S 1.91670 0.95835 0.95835 0.00000
3 3S 1.07922 0.53961 0.53961 0.00000
4 4S 0.17847 0.08923 0.08923 0.00000
5 5S 0.62271 0.31135 0.31135 0.00000
6 6PX 1.95831 0.97916 0.97916 0.00000
7 6PY 1.94904 0.97452 0.97452 0.00000
8 6PZ 1.95261 0.97631 0.97631 0.00000
9 7PX 0.98538 0.49269 0.49269 0.00000
10 7PY 0.63049 0.31525 0.31525 0.00000
11 7PZ 0.74831 0.37415 0.37415 0.00000
12 8PX 0.33622 0.16811 0.16811 0.00000
13 8PY 0.22176 0.11088 0.11088 0.00000
14 8PZ 0.26623 0.13311 0.13311 0.00000
15 9PX 0.68217 0.34108 0.34108 0.00000
16 9PY 0.20495 0.10248 0.10248 0.00000
17 9PZ 0.36829 0.18414 0.18414 0.00000
18 10D 0 0.00396 0.00198 0.00198 0.00000
19 10D+1 0.00106 0.00053 0.00053 0.00000
20 10D-1 0.05061 0.02531 0.02531 0.00000
21 10D+2 0.00803 0.00401 0.00401 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00195 0.00097 0.00097 0.00000
24 11D+1 0.00031 0.00015 0.00015 0.00000
25 11D-1 0.02950 0.01475 0.01475 0.00000
26 11D+2 0.00512 0.00256 0.00256 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00011 0.00006 0.00006 0.00000
29 12F+1 0.00008 0.00004 0.00004 0.00000
30 12F-1 0.00293 0.00146 0.00146 0.00000
31 12F+2 0.00342 0.00171 0.00171 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00026 0.00013 0.00013 0.00000
34 12F-3 0.00123 0.00062 0.00062 0.00000
35 2 H 1S 0.23096 0.11548 0.11548 0.00000
36 2S 0.49713 0.24857 0.24857 0.00000
37 3S 0.11948 0.05974 0.05974 0.00000
38 4PX 0.00127 0.00064 0.00064 0.00000
39 4PY 0.00312 0.00156 0.00156 0.00000
40 4PZ 0.00316 0.00158 0.00158 0.00000
41 5PX 0.01609 0.00804 0.00804 0.00000
42 5PY 0.01140 0.00570 0.00570 0.00000
43 5PZ 0.01066 0.00533 0.00533 0.00000
44 6D 0 0.00034 0.00017 0.00017 0.00000
45 6D+1 0.00036 0.00018 0.00018 0.00000
46 6D-1 0.00055 0.00027 0.00027 0.00000
47 6D+2 0.00039 0.00019 0.00019 0.00000
48 6D-2 0.00039 0.00020 0.00020 0.00000
49 3 H 1S 0.23096 0.11548 0.11548 0.00000
50 2S 0.49713 0.24857 0.24857 0.00000
51 3S 0.11948 0.05974 0.05974 0.00000
52 4PX 0.00127 0.00064 0.00064 0.00000
53 4PY 0.00312 0.00156 0.00156 0.00000
54 4PZ 0.00316 0.00158 0.00158 0.00000
55 5PX 0.01609 0.00804 0.00804 0.00000
56 5PY 0.01140 0.00570 0.00570 0.00000
57 5PZ 0.01066 0.00533 0.00533 0.00000
58 6D 0 0.00034 0.00017 0.00017 0.00000
59 6D+1 0.00036 0.00018 0.00018 0.00000
60 6D-1 0.00055 0.00027 0.00027 0.00000
61 6D+2 0.00039 0.00019 0.00019 0.00000
62 6D-2 0.00039 0.00020 0.00020 0.00000
Condensed to atoms (all electrons):
1 2 3
1 S 15.483995 0.362706 0.362706
2 H 0.362706 0.547937 -0.015347
3 H 0.362706 -0.015347 0.547937
Atomic-Atomic Spin Densities.
1 2 3
1 S 0.000000 0.000000 0.000000
2 H 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 S -0.209408 0.000000
2 H 0.104704 0.000000
3 H 0.104704 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 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 43.8401
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.1549 Tot= 1.1549
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -16.6653 YY= -12.2516 ZZ= -13.5883
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -2.4969 YY= 1.9168 ZZ= 0.5801
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.5226 XYY= 0.0000
XXY= 0.0000 XXZ= -0.3804 XZZ= 0.0000 YZZ= 0.0000
YYZ= -1.1921 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -23.6042 YYYY= -22.0631 ZZZZ= -24.0146 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -8.0603 XXZZ= -8.2441 YYZZ= -6.4318
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.285956109908D+01 E-N=-9.751913194540D+02 KE= 3.986836988163D+02
Symmetry A1 KE= 3.223496480470D+02
Symmetry A2 KE= 2.843836495170D-33
Symmetry B1 KE= 3.858619523934D+01
Symmetry B2 KE= 3.774785553004D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -91.963751 121.178021
2 (A1)--O -8.966612 18.707236
3 (B2)--O -6.647846 17.570579
4 (A1)--O -6.647066 17.586552
5 (B1)--O -6.645808 17.615275
6 (A1)--O -0.978250 2.032832
7 (B2)--O -0.586243 1.303348
8 (A1)--O -0.498975 1.670182
9 (B1)--O -0.383982 1.677823
10 (A1)--V 0.128407 0.671320
11 (B2)--V 0.151693 0.850779
12 (B2)--V 0.296225 0.568972
13 (A1)--V 0.361324 0.793365
14 (B1)--V 0.439657 1.234729
15 (A1)--V 0.446158 1.291940
16 (A1)--V 0.476264 1.152207
17 (A2)--V 0.503135 0.996876
18 (B1)--V 0.512228 1.015660
19 (B2)--V 0.527716 1.554958
20 (A1)--V 0.636447 1.974584
21 (A1)--V 0.806404 1.308014
22 (B2)--V 0.860094 1.331350
23 (A2)--V 1.012146 1.262551
24 (B2)--V 1.028796 1.381467
25 (B1)--V 1.083490 1.378427
26 (A1)--V 1.117572 1.512711
27 (B2)--V 1.388075 1.991136
28 (A1)--V 1.424181 2.517034
29 (A1)--V 1.792507 3.064215
30 (A2)--V 1.805501 3.166844
31 (B1)--V 1.820205 3.163842
32 (A1)--V 1.881369 3.366224
33 (B1)--V 1.895540 2.460493
34 (B2)--V 1.945647 3.581871
35 (B2)--V 2.040737 2.959714
36 (A1)--V 2.083765 3.784385
37 (B2)--V 2.134269 3.799063
38 (B1)--V 2.137115 3.334583
39 (A2)--V 2.203981 2.866571
40 (A1)--V 2.216846 3.394593
41 (B1)--V 2.308463 7.138955
42 (A1)--V 2.572926 6.916365
43 (A1)--V 2.835914 4.127993
44 (B2)--V 2.867246 4.662572
45 (B2)--V 2.972938 6.395615
46 (A2)--V 3.464743 3.778036
47 (A1)--V 3.517466 3.889459
48 (B2)--V 3.542929 3.941701
49 (B1)--V 3.674404 4.015987
50 (B2)--V 3.944669 4.504074
51 (B1)--V 3.945666 4.586195
52 (A2)--V 3.970749 4.609352
53 (A1)--V 3.974440 4.984407
54 (A1)--V 4.078627 7.269670
55 (B2)--V 4.280029 4.742528
56 (A2)--V 4.291589 4.720304
57 (B1)--V 4.311721 4.734216
58 (A1)--V 4.584831 6.212105
59 (B2)--V 4.601738 5.419824
60 (A1)--V 4.603666 5.633223
61 (B2)--V 5.186760 6.150846
62 (A1)--V 6.225617 10.241386
Total kinetic energy from orbitals= 3.986836988163D+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 H(1) 0.00000 0.00000 0.00000 0.00000
3 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
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 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 02:59:53 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H2S1\LOOS\27-Mar-2019\0\\
#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\S\X,1,1.\H,1,1.34531822
,2,46.20925632\H,1,1.34531822,2,46.20925632,3,180.,0\\Version=ES64L-G0
9RevD.01\State=1-A1\HF=-398.7127821\MP2=-398.903544\MP3=-398.9265656\P
UHF=-398.7127821\PMP2-0=-398.903544\MP4SDQ=-398.9277199\CCSD=-398.9275
016\CCSD(T)=-398.9353813\RMSD=2.135e-09\PG=C02V [C2(S1),SGV(H2)]\\@
ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS;
FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY
THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS.
-- TIMOTHY FERRIS, "GALAXIES"
Job cpu time: 0 days 0 hours 1 minutes 25.0 seconds.
File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 02:59:54 2019.
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