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srDFT_G2/G09/Large_core/Molecules/avtz/H2S.out

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aug
2019-04-05 09:54:06 +02:00
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/42959/Gau-126107.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 126108.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
5-Apr-2019
******************************************
%nproc=24
Will use up to 24 processors via shared memory.
%mem=100GB
-----------------------------------------
#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint
-----------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Fri Apr 5 06:16:02 2019, MaxMem= 13421772800 cpu: 1.4
(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 Fri Apr 5 06:16:02 2019, MaxMem= 13421772800 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 16 0 0.000000 0.000000 0.000000
2 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 Fri Apr 5 06:16:02 2019, MaxMem= 13421772800 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 13 primitive shells out of 86 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 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.195480818068
0.4970000000D-01 0.1000000000D+01
Atom S1 Shell 7 P 6 bf 7 - 9 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 8 P 6 bf 10 - 12 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 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.195480818068
0.8688000000D+00 0.1000000000D+01
Atom S1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.195480818068
0.1098000000D+00 0.1000000000D+01
Atom S1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.195480818068
0.3510000000D-01 0.1000000000D+01
Atom S1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.195480818068
0.2690000000D+00 0.1000000000D+01
Atom S1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.195480818068
0.8190000000D+00 0.1000000000D+01
Atom S1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.195480818068
0.1010000000D+00 0.1000000000D+01
Atom S1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.195480818068
0.5570000000D+00 0.1000000000D+01
Atom S1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.195480818068
0.2180000000D+00 0.1000000000D+01
Atom H2 Shell 17 S 3 bf 51 - 51 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 18 S 1 bf 52 - 52 0.000000000000 1.835203005100 -1.563846544547
0.3258000000D+00 0.1000000000D+01
Atom H2 Shell 19 S 1 bf 53 - 53 0.000000000000 1.835203005100 -1.563846544547
0.1027000000D+00 0.1000000000D+01
Atom H2 Shell 20 S 1 bf 54 - 54 0.000000000000 1.835203005100 -1.563846544547
0.2526000000D-01 0.1000000000D+01
Atom H2 Shell 21 P 1 bf 55 - 57 0.000000000000 1.835203005100 -1.563846544547
0.1407000000D+01 0.1000000000D+01
Atom H2 Shell 22 P 1 bf 58 - 60 0.000000000000 1.835203005100 -1.563846544547
0.3880000000D+00 0.1000000000D+01
Atom H2 Shell 23 P 1 bf 61 - 63 0.000000000000 1.835203005100 -1.563846544547
0.1020000000D+00 0.1000000000D+01
Atom H2 Shell 24 D 1 bf 64 - 68 0.000000000000 1.835203005100 -1.563846544547
0.1057000000D+01 0.1000000000D+01
Atom H2 Shell 25 D 1 bf 69 - 73 0.000000000000 1.835203005100 -1.563846544547
0.2470000000D+00 0.1000000000D+01
Atom H3 Shell 26 S 3 bf 74 - 74 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 27 S 1 bf 75 - 75 0.000000000000 -1.835203005100 -1.563846544547
0.3258000000D+00 0.1000000000D+01
Atom H3 Shell 28 S 1 bf 76 - 76 0.000000000000 -1.835203005100 -1.563846544547
0.1027000000D+00 0.1000000000D+01
Atom H3 Shell 29 S 1 bf 77 - 77 0.000000000000 -1.835203005100 -1.563846544547
0.2526000000D-01 0.1000000000D+01
Atom H3 Shell 30 P 1 bf 78 - 80 0.000000000000 -1.835203005100 -1.563846544547
0.1407000000D+01 0.1000000000D+01
Atom H3 Shell 31 P 1 bf 81 - 83 0.000000000000 -1.835203005100 -1.563846544547
0.3880000000D+00 0.1000000000D+01
Atom H3 Shell 32 P 1 bf 84 - 86 0.000000000000 -1.835203005100 -1.563846544547
0.1020000000D+00 0.1000000000D+01
Atom H3 Shell 33 D 1 bf 87 - 91 0.000000000000 -1.835203005100 -1.563846544547
0.1057000000D+01 0.1000000000D+01
Atom H3 Shell 34 D 1 bf 92 - 96 0.000000000000 -1.835203005100 -1.563846544547
0.2470000000D+00 0.1000000000D+01
There are 44 symmetry adapted cartesian basis functions of A1 symmetry.
There are 12 symmetry adapted cartesian basis functions of A2 symmetry.
There are 21 symmetry adapted cartesian basis functions of B1 symmetry.
There are 32 symmetry adapted cartesian basis functions of B2 symmetry.
There are 37 symmetry adapted basis functions of A1 symmetry.
There are 12 symmetry adapted basis functions of A2 symmetry.
There are 19 symmetry adapted basis functions of B1 symmetry.
There are 28 symmetry adapted basis functions of B2 symmetry.
96 basis functions, 168 primitive gaussians, 109 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 Fri Apr 5 06:16:02 2019, MaxMem= 13421772800 cpu: 1.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 96 RedAO= T EigKep= 1.86D-04 NBF= 37 12 19 28
NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 37 12 19 28
Leave Link 302 at Fri Apr 5 06:16:03 2019, MaxMem= 13421772800 cpu: 4.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Apr 5 06:16:03 2019, MaxMem= 13421772800 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.53D-02 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -398.369361602119
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (A2)
(B1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1)
(B2) (B1) (A1) (A2) (B1) (A1) (B1) (A1) (B2) (B2)
(A1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (B1) (B2)
(A1) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (A2)
(A1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (B1)
(A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2)
(A2) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B1) (A2)
(B2) (A1) (A1) (B2) (A1) (B2) (A1)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Fri Apr 5 06:16:03 2019, MaxMem= 13421772800 cpu: 5.2
(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=13676626.
IVT= 57809 IEndB= 57809 NGot= 13421772800 MDV= 13416172478
LenX= 13416172478 LenY= 13416160156
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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -398.688415127177
DIIS: error= 4.30D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -398.688415127177 IErMin= 1 ErrMin= 4.30D-02
ErrMax= 4.30D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-01 BMatP= 1.04D-01
IDIUse=3 WtCom= 5.70D-01 WtEn= 4.30D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.447 Goal= None Shift= 0.000
GapD= 0.447 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=2.21D-03 MaxDP=7.32D-02 OVMax= 3.87D-02
Cycle 2 Pass 1 IDiag 1:
E= -398.712864279167 Delta-E= -0.024449151990 Rises=F Damp=F
DIIS: error= 3.50D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -398.712864279167 IErMin= 2 ErrMin= 3.50D-03
ErrMax= 3.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-04 BMatP= 1.04D-01
IDIUse=3 WtCom= 9.65D-01 WtEn= 3.50D-02
Coeff-Com: -0.789D-02 0.101D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.761D-02 0.101D+01
Gap= 0.420 Goal= None Shift= 0.000
RMSDP=5.04D-04 MaxDP=1.85D-02 DE=-2.44D-02 OVMax= 1.14D-02
Cycle 3 Pass 1 IDiag 1:
E= -398.713586930584 Delta-E= -0.000722651417 Rises=F Damp=F
DIIS: error= 1.46D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -398.713586930584 IErMin= 3 ErrMin= 1.46D-03
ErrMax= 1.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-05 BMatP= 5.92D-04
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.46D-02
Coeff-Com: -0.115D-02 0.116D+00 0.885D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.113D-02 0.114D+00 0.887D+00
Gap= 0.413 Goal= None Shift= 0.000
RMSDP=6.53D-05 MaxDP=1.34D-03 DE=-7.23D-04 OVMax= 4.20D-03
Cycle 4 Pass 1 IDiag 1:
E= -398.713671480243 Delta-E= -0.000084549659 Rises=F Damp=F
DIIS: error= 5.07D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -398.713671480243 IErMin= 4 ErrMin= 5.07D-04
ErrMax= 5.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-06 BMatP= 5.70D-05
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.07D-03
Coeff-Com: -0.139D-02-0.778D-01-0.365D-01 0.112D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.138D-02-0.774D-01-0.363D-01 0.112D+01
Gap= 0.414 Goal= None Shift= 0.000
RMSDP=3.25D-05 MaxDP=8.75D-04 DE=-8.45D-05 OVMax= 1.87D-03
Cycle 5 Pass 1 IDiag 1:
E= -398.713688495447 Delta-E= -0.000017015204 Rises=F Damp=F
DIIS: error= 1.74D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -398.713688495447 IErMin= 5 ErrMin= 1.74D-04
ErrMax= 1.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-07 BMatP= 6.33D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03
Coeff-Com: 0.752D-03 0.531D-02-0.358D-01-0.299D+00 0.133D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.751D-03 0.530D-02-0.357D-01-0.299D+00 0.133D+01
Gap= 0.414 Goal= None Shift= 0.000
RMSDP=1.08D-05 MaxDP=2.11D-04 DE=-1.70D-05 OVMax= 8.20D-04
Cycle 6 Pass 1 IDiag 1:
E= -398.713690051068 Delta-E= -0.000001555621 Rises=F Damp=F
DIIS: error= 2.66D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -398.713690051068 IErMin= 6 ErrMin= 2.66D-05
ErrMax= 2.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.80D-09 BMatP= 3.99D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.255D-04 0.151D-02 0.601D-02-0.581D-02-0.118D+00 0.112D+01
Coeff: -0.255D-04 0.151D-02 0.601D-02-0.581D-02-0.118D+00 0.112D+01
Gap= 0.414 Goal= None Shift= 0.000
RMSDP=1.64D-06 MaxDP=3.26D-05 DE=-1.56D-06 OVMax= 1.13D-04
Cycle 7 Pass 1 IDiag 1:
E= -398.713690080088 Delta-E= -0.000000029020 Rises=F Damp=F
DIIS: error= 4.49D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -398.713690080088 IErMin= 7 ErrMin= 4.49D-06
ErrMax= 4.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-10 BMatP= 9.80D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.594D-04-0.592D-03 0.182D-02 0.239D-01-0.932D-01-0.726D-01
Coeff-Com: 0.114D+01
Coeff: -0.594D-04-0.592D-03 0.182D-02 0.239D-01-0.932D-01-0.726D-01
Coeff: 0.114D+01
Gap= 0.414 Goal= None Shift= 0.000
RMSDP=4.81D-07 MaxDP=1.14D-05 DE=-2.90D-08 OVMax= 2.79D-05
Cycle 8 Pass 1 IDiag 1:
E= -398.713690082205 Delta-E= -0.000000002117 Rises=F Damp=F
DIIS: error= 1.07D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -398.713690082205 IErMin= 8 ErrMin= 1.07D-06
ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-11 BMatP= 6.61D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.173D-04 0.148D-03-0.695D-03-0.673D-02 0.297D-01-0.604D-02
Coeff-Com: -0.339D+00 0.132D+01
Coeff: 0.173D-04 0.148D-03-0.695D-03-0.673D-02 0.297D-01-0.604D-02
Coeff: -0.339D+00 0.132D+01
Gap= 0.414 Goal= None Shift= 0.000
RMSDP=8.03D-08 MaxDP=2.80D-06 DE=-2.12D-09 OVMax= 6.40D-06
Cycle 9 Pass 1 IDiag 1:
E= -398.713690082295 Delta-E= -0.000000000090 Rises=F Damp=F
DIIS: error= 2.26D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -398.713690082295 IErMin= 9 ErrMin= 2.26D-07
ErrMax= 2.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-12 BMatP= 2.26D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.221D-05-0.129D-04 0.101D-03 0.860D-03-0.441D-02 0.871D-02
Coeff-Com: 0.327D-01-0.396D+00 0.136D+01
Coeff: -0.221D-05-0.129D-04 0.101D-03 0.860D-03-0.441D-02 0.871D-02
Coeff: 0.327D-01-0.396D+00 0.136D+01
Gap= 0.414 Goal= None Shift= 0.000
RMSDP=2.23D-08 MaxDP=5.79D-07 DE=-9.00D-11 OVMax= 1.53D-06
Cycle 10 Pass 1 IDiag 1:
E= -398.713690082301 Delta-E= -0.000000000006 Rises=F Damp=F
DIIS: error= 1.51D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -398.713690082301 IErMin=10 ErrMin= 1.51D-08
ErrMax= 1.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.30D-15 BMatP= 1.14D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.406D-06 0.130D-05-0.152D-04-0.152D-03 0.801D-03-0.197D-02
Coeff-Com: -0.528D-02 0.869D-01-0.337D+00 0.126D+01
Coeff: 0.406D-06 0.130D-05-0.152D-04-0.152D-03 0.801D-03-0.197D-02
Coeff: -0.528D-02 0.869D-01-0.337D+00 0.126D+01
Gap= 0.414 Goal= None Shift= 0.000
RMSDP=2.34D-09 MaxDP=5.90D-08 DE=-5.97D-12 OVMax= 8.87D-08
SCF Done: E(ROHF) = -398.713690082 A.U. after 10 cycles
NFock= 10 Conv=0.23D-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= 3.986542736062D+02 PE=-9.751163687887D+02 EE= 1.648888440011D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Fri Apr 5 06:16:04 2019, MaxMem= 13421772800 cpu: 21.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 2.53D-02 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 1.44D-04
Largest valence mixing into a core orbital is 4.82D-04
Largest core mixing into a valence orbital is 1.44D-04
Range of M.O.s used for correlation: 6 96
NBasis= 96 NAE= 9 NBE= 9 NFC= 5 NFV= 0
NROrb= 91 NOA= 4 NOB= 4 NVA= 87 NVB= 87
**** Warning!!: The largest alpha MO coefficient is 0.21026218D+02
**** Warning!!: The largest beta MO coefficient is 0.21026218D+02
Singles contribution to E2= -0.7029192348D-15
Leave Link 801 at Fri Apr 5 06:16:04 2019, MaxMem= 13421772800 cpu: 9.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 4 LenV= 13421332859
LASXX= 368428 LTotXX= 368428 LenRXX= 752096
LTotAB= 383668 MaxLAS= 1500772 LenRXY= 0
NonZer= 1120524 LenScr= 2162688 LnRSAI= 1500772
LnScr1= 2883584 LExtra= 0 Total= 7299140
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
JobTyp=1 Pass 1: I= 1 to 4.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 4 LenV= 13421332859
LASXX= 368428 LTotXX= 368428 LenRXX= 718924
LTotAB= 350496 MaxLAS= 1500772 LenRXY= 0
NonZer= 1087352 LenScr= 2162688 LnRSAI= 1500772
LnScr1= 2883584 LExtra= 0 Total= 7265968
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
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 = 0.8875538392D-02 E2= -0.2000788312D-01
alpha-beta T2 = 0.6056624099D-01 E2= -0.1550282550D+00
beta-beta T2 = 0.8875538392D-02 E2= -0.2000788312D-01
ANorm= 0.1038420588D+01
E2 = -0.1950440212D+00 EUMP2 = -0.39890873410354D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.39871369008D+03 E(PMP2)= -0.39890873410D+03
Leave Link 804 at Fri Apr 5 06:16:05 2019, MaxMem= 13421772800 cpu: 16.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
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=13620323.
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= 4656 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)= 0.28647860D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 4.9392131D-02 conv= 1.00D-05.
RLE energy= -0.1894417323
E3= -0.22879896D-01 EROMP3= -0.39893161400D+03
E4(SDQ)= -0.87813749D-03 ROMP4(SDQ)= -0.39893249214D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.18927606 E(Corr)= -398.90296614
NORM(A)= 0.10358700D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.1243026D-01 conv= 1.00D-05.
RLE energy= -0.1967281297
DE(Corr)= -0.21176849 E(CORR)= -398.92545857 Delta=-2.25D-02
NORM(A)= 0.10389203D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.6069448D-01 conv= 1.00D-05.
RLE energy= -0.2079809836
DE(Corr)= -0.21339651 E(CORR)= -398.92708660 Delta=-1.63D-03
NORM(A)= 0.10445205D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 7.9640295D-02 conv= 1.00D-05.
RLE energy= -0.2176092033
DE(Corr)= -0.21598077 E(CORR)= -398.92967085 Delta=-2.58D-03
NORM(A)= 0.10501772D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 7.6275074D-03 conv= 1.00D-05.
RLE energy= -0.2182623141
DE(Corr)= -0.21833650 E(CORR)= -398.93202659 Delta=-2.36D-03
NORM(A)= 0.10506467D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.3840146D-03 conv= 1.00D-05.
RLE energy= -0.2185622429
DE(Corr)= -0.21849097 E(CORR)= -398.93218105 Delta=-1.54D-04
NORM(A)= 0.10508427D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.9400518D-04 conv= 1.00D-05.
RLE energy= -0.2185609224
DE(Corr)= -0.21856134 E(CORR)= -398.93225143 Delta=-7.04D-05
NORM(A)= 0.10508450D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.0349152D-04 conv= 1.00D-05.
RLE energy= -0.2185613367
DE(Corr)= -0.21856166 E(CORR)= -398.93225174 Delta=-3.18D-07
NORM(A)= 0.10508448D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.8279260D-05 conv= 1.00D-05.
RLE energy= -0.2185610794
DE(Corr)= -0.21856113 E(CORR)= -398.93225122 Delta= 5.26D-07
NORM(A)= 0.10508449D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.0936746D-05 conv= 1.00D-05.
RLE energy= -0.2185612102
DE(Corr)= -0.21856120 E(CORR)= -398.93225128 Delta=-6.60D-08
NORM(A)= 0.10508450D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 3.0211494D-06 conv= 1.00D-05.
RLE energy= -0.2185612222
DE(Corr)= -0.21856121 E(CORR)= -398.93225129 Delta=-1.05D-08
NORM(A)= 0.10508450D+01
CI/CC converged in 11 iterations to DelEn=-1.05D-08 Conv= 1.00D-07 ErrA1= 3.02D-06 Conv= 1.00D-05
Largest amplitude= 2.86D-02
Time for triples= 7065.78 seconds.
T4(CCSD)= -0.86950067D-02
T5(CCSD)= 0.12576412D-03
CCSD(T)= -0.39894082054D+03
Discarding MO integrals.
Leave Link 913 at Fri Apr 5 06:21:27 2019, MaxMem= 13421772800 cpu: 7420.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A2)
(B1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B2)
(A1) (B1) (A1) (A1) (A2) (B1) (B1) (B2) (A1) (B2)
(B2) (A2) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2)
(A1) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (B1) (A2)
(A1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (B1)
(A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2)
(A2) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B1) (A2)
(B2) (A1) (A1) (B2) (A1) (B2) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -91.96802 -8.96979 -6.65106 -6.65029 -6.64903
Alpha occ. eigenvalues -- -0.98003 -0.58780 -0.50076 -0.38542
Alpha virt. eigenvalues -- 0.02871 0.04939 0.09067 0.10029 0.10893
Alpha virt. eigenvalues -- 0.14108 0.16569 0.20645 0.21895 0.23842
Alpha virt. eigenvalues -- 0.24123 0.29475 0.33265 0.34007 0.36429
Alpha virt. eigenvalues -- 0.36821 0.36989 0.40069 0.40650 0.54022
Alpha virt. eigenvalues -- 0.55178 0.58072 0.60939 0.68942 0.69322
Alpha virt. eigenvalues -- 0.70722 0.78568 0.81561 0.82882 0.85035
Alpha virt. eigenvalues -- 0.87440 0.88269 0.89437 0.91577 0.95175
Alpha virt. eigenvalues -- 0.98786 0.99901 1.05364 1.07477 1.08349
Alpha virt. eigenvalues -- 1.10695 1.12566 1.16009 1.19664 1.27100
Alpha virt. eigenvalues -- 1.33745 1.57987 1.60803 1.61071 1.65468
Alpha virt. eigenvalues -- 1.69938 1.77185 1.80921 2.05113 2.05809
Alpha virt. eigenvalues -- 2.08667 2.19576 2.26046 2.35206 2.37134
Alpha virt. eigenvalues -- 2.41807 2.43274 2.54857 2.59784 2.62534
Alpha virt. eigenvalues -- 2.68467 2.84363 3.07574 3.44367 3.53822
Alpha virt. eigenvalues -- 3.87606 3.94608 3.96423 4.00069 4.21974
Alpha virt. eigenvalues -- 4.31830 4.34010 4.40331 4.43906 4.52058
Alpha virt. eigenvalues -- 4.55605 4.60160 4.71208 4.86447 4.95845
Alpha virt. eigenvalues -- 5.48745 7.65622
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
Eigenvalues -- -91.96802 -8.96979 -6.65106 -6.65029 -6.64903
1 1 S 1S 0.99924 -0.27688 0.00000 -0.00156 0.00000
2 2S 0.00331 0.98571 0.00000 0.00678 0.00000
3 3S 0.00050 -0.00933 0.00000 -0.00006 0.00000
4 4S -0.00075 0.07014 0.00000 -0.00216 0.00000
5 5S -0.00015 0.00666 0.00000 0.00680 0.00000
6 6S -0.00006 0.00108 0.00000 -0.00062 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 0.97183
8 7PY 0.00000 0.00000 0.97007 0.00000 0.00000
9 7PZ -0.00009 -0.00464 0.00000 0.97071 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 -0.00642
11 8PY 0.00000 0.00000 -0.01148 0.00000 0.00000
12 8PZ -0.00020 0.00087 0.00000 -0.00936 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.06048
14 9PY 0.00000 0.00000 0.06483 0.00000 0.00000
15 9PZ 0.00009 -0.00163 0.00000 0.06316 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00122
17 10PY 0.00000 0.00000 0.00611 0.00000 0.00000
18 10PZ 0.00008 -0.00171 0.00000 -0.00032 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 -0.00052
20 11PY 0.00000 0.00000 0.00019 0.00000 0.00000
21 11PZ 0.00001 -0.00012 0.00000 -0.00012 0.00000
22 12D 0 0.00004 -0.00022 0.00000 0.00287 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00156
24 12D-1 0.00000 0.00000 0.00421 0.00000 0.00000
25 12D+2 -0.00004 0.00057 0.00000 -0.00046 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00015 0.00000 -0.00112 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 -0.00083
29 13D-1 0.00000 0.00000 -0.00113 0.00000 0.00000
30 13D+2 -0.00001 -0.00066 0.00000 0.00007 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 -0.00002 0.00015 0.00000 -0.00028 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 -0.00007
34 14D-1 0.00000 0.00000 -0.00170 0.00000 0.00000
35 14D+2 0.00002 -0.00033 0.00000 -0.00028 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00009 0.00000 -0.00013 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00005
39 15F-1 0.00000 0.00000 -0.00006 0.00000 0.00000
40 15F+2 0.00002 0.00021 0.00000 -0.00026 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 -0.00015
43 15F-3 0.00000 0.00000 -0.00007 0.00000 0.00000
44 16F 0 0.00000 -0.00003 0.00000 -0.00027 0.00000
45 16F+1 0.00000 0.00000 0.00000 0.00000 -0.00030
46 16F-1 0.00000 0.00000 -0.00101 0.00000 0.00000
47 16F+2 0.00000 -0.00019 0.00000 0.00084 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00042
50 16F-3 0.00000 0.00000 0.00047 0.00000 0.00000
51 2 H 1S 0.00000 0.00027 0.00021 -0.00014 0.00000
52 2S -0.00011 0.00053 0.00522 -0.00358 0.00000
53 3S 0.00007 -0.00254 -0.00810 -0.00101 0.00000
54 4S 0.00000 -0.00010 -0.00033 0.00009 0.00000
55 5PX 0.00000 0.00000 0.00000 0.00000 -0.00011
56 5PY 0.00000 -0.00001 0.00006 -0.00016 0.00000
57 5PZ 0.00000 0.00000 -0.00009 0.00004 0.00000
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00090
59 6PY 0.00006 -0.00005 -0.00112 0.00175 0.00000
60 6PZ -0.00005 0.00003 0.00155 -0.00020 0.00000
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00033
62 7PY 0.00000 0.00060 0.00198 0.00036 0.00000
63 7PZ 0.00000 -0.00058 -0.00141 -0.00021 0.00000
64 8D 0 0.00000 -0.00007 -0.00006 0.00003 0.00000
65 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00008
66 8D-1 0.00000 0.00013 0.00017 -0.00013 0.00000
67 8D+2 0.00000 0.00005 0.00011 -0.00004 0.00000
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00006
69 9D 0 0.00000 -0.00002 0.00031 0.00059 0.00000
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00049
71 9D-1 0.00002 0.00007 -0.00025 -0.00011 0.00000
72 9D+2 0.00002 -0.00002 0.00041 0.00043 0.00000
73 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00055
74 3 H 1S 0.00000 0.00027 -0.00021 -0.00014 0.00000
75 2S -0.00011 0.00053 -0.00522 -0.00358 0.00000
76 3S 0.00007 -0.00254 0.00810 -0.00101 0.00000
77 4S 0.00000 -0.00010 0.00033 0.00009 0.00000
78 5PX 0.00000 0.00000 0.00000 0.00000 -0.00011
79 5PY 0.00000 0.00001 0.00006 0.00016 0.00000
80 5PZ 0.00000 0.00000 0.00009 0.00004 0.00000
81 6PX 0.00000 0.00000 0.00000 0.00000 0.00090
82 6PY -0.00006 0.00005 -0.00112 -0.00175 0.00000
83 6PZ -0.00005 0.00003 -0.00155 -0.00020 0.00000
84 7PX 0.00000 0.00000 0.00000 0.00000 0.00033
85 7PY 0.00000 -0.00060 0.00198 -0.00036 0.00000
86 7PZ 0.00000 -0.00058 0.00141 -0.00021 0.00000
87 8D 0 0.00000 -0.00007 0.00006 0.00003 0.00000
88 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00008
89 8D-1 0.00000 -0.00013 0.00017 0.00013 0.00000
90 8D+2 0.00000 0.00005 -0.00011 -0.00004 0.00000
91 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00006
92 9D 0 0.00000 -0.00002 -0.00031 0.00059 0.00000
93 9D+1 0.00000 0.00000 0.00000 0.00000 0.00049
94 9D-1 -0.00002 -0.00007 -0.00025 0.00011 0.00000
95 9D+2 0.00002 -0.00002 -0.00041 0.00043 0.00000
96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00055
6 7 8 9 10
(A1)--O (B2)--O (A1)--O (B1)--O (A1)--V
Eigenvalues -- -0.98003 -0.58780 -0.50076 -0.38542 0.02871
1 1 S 1S 0.07090 0.00000 0.02931 0.00000 0.01009
2 2S -0.26817 0.00000 -0.11366 0.00000 -0.05014
3 3S 0.52676 0.00000 0.23501 0.00000 0.05833
4 4S 0.06192 0.00000 0.03872 0.00000 -0.00611
5 5S 0.29638 0.00000 0.24151 0.00000 1.31615
6 6S -0.00316 0.00000 0.02508 0.00000 3.00763
7 7PX 0.00000 0.00000 0.00000 -0.23742 0.00000
8 7PY 0.00000 -0.18421 0.00000 0.00000 0.00000
9 7PZ 0.04004 0.00000 -0.20214 0.00000 0.02119
10 8PX 0.00000 0.00000 0.00000 0.52697 0.00000
11 8PY 0.00000 0.38577 0.00000 0.00000 0.00000
12 8PZ -0.06183 0.00000 0.42805 0.00000 -0.11033
13 9PX 0.00000 0.00000 0.00000 0.21713 0.00000
14 9PY 0.00000 0.15452 0.00000 0.00000 0.00000
15 9PZ -0.02861 0.00000 0.17743 0.00000 -0.01649
16 10PX 0.00000 0.00000 0.00000 0.36670 0.00000
17 10PY 0.00000 0.18662 0.00000 0.00000 0.00000
18 10PZ -0.00753 0.00000 0.22686 0.00000 -0.94144
19 11PX 0.00000 0.00000 0.00000 0.02758 0.00000
20 11PY 0.00000 -0.00404 0.00000 0.00000 0.00000
21 11PZ 0.00203 0.00000 0.00530 0.00000 -0.55037
22 12D 0 0.00548 0.00000 -0.01549 0.00000 0.02607
23 12D+1 0.00000 0.00000 0.00000 -0.00756 0.00000
24 12D-1 0.00000 -0.07174 0.00000 0.00000 0.00000
25 12D+2 -0.00656 0.00000 0.02220 0.00000 -0.04257
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00657 0.00000 -0.01597 0.00000 0.00119
28 13D+1 0.00000 0.00000 0.00000 -0.00778 0.00000
29 13D-1 0.00000 -0.06579 0.00000 0.00000 0.00000
30 13D+2 -0.01408 0.00000 0.02381 0.00000 -0.00209
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 -0.00194 0.00000 -0.01082 0.00000 0.08934
33 14D+1 0.00000 0.00000 0.00000 -0.00506 0.00000
34 14D-1 0.00000 -0.02096 0.00000 0.00000 0.00000
35 14D+2 0.00472 0.00000 0.00663 0.00000 -0.14711
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00246 0.00000 -0.00103 0.00000 0.00192
38 15F+1 0.00000 0.00000 0.00000 0.00277 0.00000
39 15F-1 0.00000 0.01377 0.00000 0.00000 0.00000
40 15F+2 0.00933 0.00000 -0.01146 0.00000 0.00699
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 -0.00563 0.00000
43 15F-3 0.00000 -0.00978 0.00000 0.00000 0.00000
44 16F 0 -0.00073 0.00000 0.00207 0.00000 0.00475
45 16F+1 0.00000 0.00000 0.00000 0.00196 0.00000
46 16F-1 0.00000 0.00306 0.00000 0.00000 0.00000
47 16F+2 -0.00123 0.00000 -0.00042 0.00000 0.03261
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 -0.00457 0.00000
50 16F-3 0.00000 -0.00186 0.00000 0.00000 0.00000
51 2 H 1S 0.08170 0.13384 -0.08878 0.00000 0.00138
52 2S 0.11384 0.19852 -0.15419 0.00000 -0.08943
53 3S 0.01313 0.04091 -0.05705 0.00000 -1.38976
54 4S 0.00102 0.00517 -0.00071 0.00000 -1.29249
55 5PX 0.00000 0.00000 0.00000 0.00566 0.00000
56 5PY -0.00709 -0.00569 0.00634 0.00000 -0.00545
57 5PZ 0.00606 0.00890 -0.00169 0.00000 0.00392
58 6PX 0.00000 0.00000 0.00000 0.01994 0.00000
59 6PY -0.01015 0.00222 0.00907 0.00000 0.04490
60 6PZ 0.01006 0.00747 0.00323 0.00000 -0.03872
61 7PX 0.00000 0.00000 0.00000 0.01099 0.00000
62 7PY 0.00369 0.00778 -0.00589 0.00000 0.31171
63 7PZ -0.00380 -0.01109 0.00414 0.00000 -0.28259
64 8D 0 0.00041 0.00165 0.00082 0.00000 -0.00063
65 8D+1 0.00000 0.00000 0.00000 0.00173 0.00000
66 8D-1 -0.00250 -0.00129 0.00142 0.00000 0.00115
67 8D+2 -0.00146 -0.00004 0.00178 0.00000 0.00103
68 8D-2 0.00000 0.00000 0.00000 -0.00187 0.00000
69 9D 0 0.00038 -0.00001 0.00080 0.00000 -0.00511
70 9D+1 0.00000 0.00000 0.00000 0.00229 0.00000
71 9D-1 0.00107 0.00387 -0.00416 0.00000 0.02402
72 9D+2 0.00098 0.00029 -0.00049 0.00000 0.01536
73 9D-2 0.00000 0.00000 0.00000 -0.00251 0.00000
74 3 H 1S 0.08170 -0.13384 -0.08878 0.00000 0.00138
75 2S 0.11384 -0.19852 -0.15419 0.00000 -0.08943
76 3S 0.01313 -0.04091 -0.05705 0.00000 -1.38976
77 4S 0.00102 -0.00517 -0.00071 0.00000 -1.29249
78 5PX 0.00000 0.00000 0.00000 0.00566 0.00000
79 5PY 0.00709 -0.00569 -0.00634 0.00000 0.00545
80 5PZ 0.00606 -0.00890 -0.00169 0.00000 0.00392
81 6PX 0.00000 0.00000 0.00000 0.01994 0.00000
82 6PY 0.01015 0.00222 -0.00907 0.00000 -0.04490
83 6PZ 0.01006 -0.00747 0.00323 0.00000 -0.03872
84 7PX 0.00000 0.00000 0.00000 0.01099 0.00000
85 7PY -0.00369 0.00778 0.00589 0.00000 -0.31171
86 7PZ -0.00380 0.01109 0.00414 0.00000 -0.28259
87 8D 0 0.00041 -0.00165 0.00082 0.00000 -0.00063
88 8D+1 0.00000 0.00000 0.00000 0.00173 0.00000
89 8D-1 0.00250 -0.00129 -0.00142 0.00000 -0.00115
90 8D+2 -0.00146 0.00004 0.00178 0.00000 0.00103
91 8D-2 0.00000 0.00000 0.00000 0.00187 0.00000
92 9D 0 0.00038 0.00001 0.00080 0.00000 -0.00511
93 9D+1 0.00000 0.00000 0.00000 0.00229 0.00000
94 9D-1 -0.00107 0.00387 0.00416 0.00000 -0.02402
95 9D+2 0.00098 -0.00029 -0.00049 0.00000 0.01536
96 9D-2 0.00000 0.00000 0.00000 0.00251 0.00000
11 12 13 14 15
(B2)--V (A1)--V (B1)--V (B2)--V (A1)--V
Eigenvalues -- 0.04939 0.09067 0.10029 0.10893 0.14108
1 1 S 1S 0.00000 -0.00582 0.00000 0.00000 -0.02668
2 2S 0.00000 0.02486 0.00000 0.00000 0.06012
3 3S 0.00000 -0.04669 0.00000 0.00000 -0.31812
4 4S 0.00000 -0.01505 0.00000 0.00000 -0.10092
5 5S 0.00000 0.11348 0.00000 0.00000 3.54089
6 6S 0.00000 -0.91565 0.00000 0.00000 7.59947
7 7PX 0.00000 0.00000 0.06501 0.00000 0.00000
8 7PY 0.02926 0.00000 0.00000 0.03125 0.00000
9 7PZ 0.00000 0.04191 0.00000 0.00000 -0.05789
10 8PX 0.00000 0.00000 -0.04667 0.00000 0.00000
11 8PY -0.10447 0.00000 0.00000 -0.04287 0.00000
12 8PZ 0.00000 -0.06573 0.00000 0.00000 -0.06452
13 9PX 0.00000 0.00000 -0.08193 0.00000 0.00000
14 9PY -0.02599 0.00000 0.00000 -0.02529 0.00000
15 9PZ 0.00000 -0.04724 0.00000 0.00000 0.06295
16 10PX 0.00000 0.00000 -0.32221 0.00000 0.00000
17 10PY -1.47708 0.00000 0.00000 -1.36982 0.00000
18 10PZ 0.00000 -0.05653 0.00000 0.00000 -2.54705
19 11PX 0.00000 0.00000 1.38743 0.00000 0.00000
20 11PY -1.44868 0.00000 0.00000 -2.86363 0.00000
21 11PZ 0.00000 1.64814 0.00000 0.00000 -1.01541
22 12D 0 0.00000 0.03431 0.00000 0.00000 0.07901
23 12D+1 0.00000 0.00000 0.02549 0.00000 0.00000
24 12D-1 0.08608 0.00000 0.00000 -0.04188 0.00000
25 12D+2 0.00000 -0.04218 0.00000 0.00000 -0.12624
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 -0.00190 0.00000 0.00000 0.00350
28 13D+1 0.00000 0.00000 -0.00257 0.00000 0.00000
29 13D-1 0.00339 0.00000 0.00000 -0.05129 0.00000
30 13D+2 0.00000 -0.00500 0.00000 0.00000 -0.01964
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 -0.33409 0.00000 0.00000 0.24326
33 14D+1 0.00000 0.00000 -0.19727 0.00000 0.00000
34 14D-1 0.50629 0.00000 0.00000 0.66498 0.00000
35 14D+2 0.00000 -0.03048 0.00000 0.00000 -0.52488
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 -0.00647 0.00000 0.00000 0.00703
38 15F+1 0.00000 0.00000 -0.00677 0.00000 0.00000
39 15F-1 -0.00360 0.00000 0.00000 0.01590 0.00000
40 15F+2 0.00000 0.00916 0.00000 0.00000 0.02230
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00889 0.00000 0.00000
43 15F-3 0.00284 0.00000 0.00000 -0.01154 0.00000
44 16F 0 0.00000 0.04242 0.00000 0.00000 0.01611
45 16F+1 0.00000 0.00000 0.02173 0.00000 0.00000
46 16F-1 -0.04366 0.00000 0.00000 -0.05384 0.00000
47 16F+2 0.00000 0.00210 0.00000 0.00000 0.08621
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 -0.02031 0.00000 0.00000
50 16F-3 0.01746 0.00000 0.00000 0.05083 0.00000
51 2 H 1S -0.00861 0.02197 0.00000 0.05385 0.03430
52 2S 0.08931 -0.04522 0.00000 0.13782 -0.18887
53 3S 2.10046 0.49170 0.00000 2.28774 -3.99185
54 4S 3.92398 0.23050 0.00000 2.89054 -1.62764
55 5PX 0.00000 0.00000 -0.00382 0.00000 0.00000
56 5PY 0.00264 0.00036 0.00000 0.00139 -0.00349
57 5PZ -0.00318 -0.00010 0.00000 -0.00295 0.00321
58 6PX 0.00000 0.00000 0.01481 0.00000 0.00000
59 6PY -0.03485 -0.00920 0.00000 -0.02255 0.16437
60 6PZ 0.03064 0.00050 0.00000 0.00911 -0.13634
61 7PX 0.00000 0.00000 -0.24135 0.00000 0.00000
62 7PY -0.54808 -0.08501 0.00000 -0.02307 1.10488
63 7PZ 0.52359 -0.28309 0.00000 0.30826 -1.03799
64 8D 0 -0.00039 0.00107 0.00000 -0.00049 -0.00116
65 8D+1 0.00000 0.00000 -0.00050 0.00000 0.00000
66 8D-1 -0.00038 -0.00083 0.00000 0.00088 0.00578
67 8D+2 0.00012 -0.00034 0.00000 -0.00141 0.00448
68 8D-2 0.00000 0.00000 -0.00040 0.00000 0.00000
69 9D 0 0.00471 -0.01731 0.00000 0.00927 -0.01526
70 9D+1 0.00000 0.00000 -0.00356 0.00000 0.00000
71 9D-1 -0.02932 0.01063 0.00000 0.01185 0.08391
72 9D+2 -0.01431 -0.00530 0.00000 0.03680 0.05031
73 9D-2 0.00000 0.00000 0.01239 0.00000 0.00000
74 3 H 1S 0.00861 0.02197 0.00000 -0.05385 0.03430
75 2S -0.08931 -0.04522 0.00000 -0.13782 -0.18887
76 3S -2.10046 0.49170 0.00000 -2.28774 -3.99185
77 4S -3.92398 0.23050 0.00000 -2.89054 -1.62764
78 5PX 0.00000 0.00000 -0.00382 0.00000 0.00000
79 5PY 0.00264 -0.00036 0.00000 0.00139 0.00349
80 5PZ 0.00318 -0.00010 0.00000 0.00295 0.00321
81 6PX 0.00000 0.00000 0.01481 0.00000 0.00000
82 6PY -0.03485 0.00920 0.00000 -0.02255 -0.16437
83 6PZ -0.03064 0.00050 0.00000 -0.00911 -0.13634
84 7PX 0.00000 0.00000 -0.24135 0.00000 0.00000
85 7PY -0.54808 0.08501 0.00000 -0.02307 -1.10488
86 7PZ -0.52359 -0.28309 0.00000 -0.30826 -1.03799
87 8D 0 0.00039 0.00107 0.00000 0.00049 -0.00116
88 8D+1 0.00000 0.00000 -0.00050 0.00000 0.00000
89 8D-1 -0.00038 0.00083 0.00000 0.00088 -0.00578
90 8D+2 -0.00012 -0.00034 0.00000 0.00141 0.00448
91 8D-2 0.00000 0.00000 0.00040 0.00000 0.00000
92 9D 0 -0.00471 -0.01731 0.00000 -0.00927 -0.01526
93 9D+1 0.00000 0.00000 -0.00356 0.00000 0.00000
94 9D-1 -0.02932 -0.01063 0.00000 0.01185 -0.08391
95 9D+2 0.01431 -0.00530 0.00000 -0.03680 0.05031
96 9D-2 0.00000 0.00000 -0.01239 0.00000 0.00000
16 17 18 19 20
(B2)--V (A1)--V (A1)--V (A2)--V (B1)--V
Eigenvalues -- 0.16569 0.20645 0.21895 0.23842 0.24123
1 1 S 1S 0.00000 0.00214 -0.00049 0.00000 0.00000
2 2S 0.00000 -0.01591 -0.01402 0.00000 0.00000
3 3S 0.00000 -0.00441 -0.04444 0.00000 0.00000
4 4S 0.00000 -0.03443 -0.03859 0.00000 0.00000
5 5S 0.00000 0.81264 -0.23437 0.00000 0.00000
6 6S 0.00000 2.63862 3.32677 0.00000 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 -0.02759
8 7PY -0.12536 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.03374 0.07141 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.12211
11 8PY 0.20716 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 -0.08391 -0.10714 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.02406
14 9PY 0.12138 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 -0.03240 -0.07311 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 1.46562
17 10PY -3.87980 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 -0.27565 -2.04056 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.41790
20 11PY -2.69478 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 -0.14216 -0.89153 0.00000 0.00000
22 12D 0 0.00000 -0.10643 0.16340 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.15459
24 12D-1 0.29252 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 -0.13315 0.04351 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 -0.16221 0.00000
27 13D 0 0.00000 0.03939 -0.08033 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.09908
29 13D-1 0.05571 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.08456 0.02957 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.10243 0.00000
32 14D 0 0.00000 -0.40258 0.41191 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 -0.01756
34 14D-1 1.71796 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 -0.16202 0.25507 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.04752 0.00000
37 15F 0 0.00000 -0.01076 0.00808 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 -0.00721
39 15F-1 -0.01358 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 -0.00089 -0.00440 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 -0.01490 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.01237
43 15F-3 0.00077 0.00000 0.00000 0.00000 0.00000
44 16F 0 0.00000 0.14508 -0.10725 0.00000 0.00000
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.07266
46 16F-1 -0.12891 0.00000 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.10449 0.04312 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.17063 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 -0.13089
50 16F-3 0.05723 0.00000 0.00000 0.00000 0.00000
51 2 H 1S -0.06110 -0.04249 -0.03190 0.00000 0.00000
52 2S 0.14053 -0.19611 -0.17673 0.00000 0.00000
53 3S 6.13204 -1.55088 -1.62024 0.00000 0.00000
54 4S 3.70657 -0.35148 -0.39215 0.00000 0.00000
55 5PX 0.00000 0.00000 0.00000 0.00684 -0.00520
56 5PY 0.00260 -0.00935 -0.00598 0.00000 0.00000
57 5PZ 0.00034 0.00020 0.00439 0.00000 0.00000
58 6PX 0.00000 0.00000 0.00000 0.07147 -0.06786
59 6PY -0.11188 0.00537 0.09978 0.00000 0.00000
60 6PZ 0.11313 -0.12018 0.02252 0.00000 0.00000
61 7PX 0.00000 0.00000 0.00000 1.08001 -1.19740
62 7PY -1.60238 -0.55842 0.42735 0.00000 0.00000
63 7PZ 1.70949 -0.80707 0.88084 0.00000 0.00000
64 8D 0 0.00058 -0.00108 -0.00333 0.00000 0.00000
65 8D+1 0.00000 0.00000 0.00000 0.00054 0.00393
66 8D-1 -0.00260 0.00381 0.00161 0.00000 0.00000
67 8D+2 -0.00120 0.00136 0.00534 0.00000 0.00000
68 8D-2 0.00000 0.00000 0.00000 0.00357 -0.00060
69 9D 0 0.02135 -0.12545 0.12803 0.00000 0.00000
70 9D+1 0.00000 0.00000 0.00000 0.11611 -0.12111
71 9D-1 -0.06800 -0.00100 -0.06209 0.00000 0.00000
72 9D+2 -0.01494 -0.06546 0.03543 0.00000 0.00000
73 9D-2 0.00000 0.00000 0.00000 -0.12517 0.12346
74 3 H 1S 0.06110 -0.04249 -0.03190 0.00000 0.00000
75 2S -0.14053 -0.19611 -0.17673 0.00000 0.00000
76 3S -6.13204 -1.55088 -1.62024 0.00000 0.00000
77 4S -3.70657 -0.35148 -0.39215 0.00000 0.00000
78 5PX 0.00000 0.00000 0.00000 -0.00684 -0.00520
79 5PY 0.00260 0.00935 0.00598 0.00000 0.00000
80 5PZ -0.00034 0.00020 0.00439 0.00000 0.00000
81 6PX 0.00000 0.00000 0.00000 -0.07147 -0.06786
82 6PY -0.11188 -0.00537 -0.09978 0.00000 0.00000
83 6PZ -0.11313 -0.12018 0.02252 0.00000 0.00000
84 7PX 0.00000 0.00000 0.00000 -1.08001 -1.19740
85 7PY -1.60238 0.55842 -0.42735 0.00000 0.00000
86 7PZ -1.70949 -0.80707 0.88084 0.00000 0.00000
87 8D 0 -0.00058 -0.00108 -0.00333 0.00000 0.00000
88 8D+1 0.00000 0.00000 0.00000 -0.00054 0.00393
89 8D-1 -0.00260 -0.00381 -0.00161 0.00000 0.00000
90 8D+2 0.00120 0.00136 0.00534 0.00000 0.00000
91 8D-2 0.00000 0.00000 0.00000 0.00357 0.00060
92 9D 0 -0.02135 -0.12545 0.12803 0.00000 0.00000
93 9D+1 0.00000 0.00000 0.00000 -0.11611 -0.12111
94 9D-1 -0.06800 0.00100 0.06209 0.00000 0.00000
95 9D+2 0.01494 -0.06546 0.03543 0.00000 0.00000
96 9D-2 0.00000 0.00000 0.00000 -0.12517 -0.12346
21 22 23 24 25
(B2)--V (A1)--V (B2)--V (B1)--V (A1)--V
Eigenvalues -- 0.29475 0.33265 0.34007 0.36429 0.36821
1 1 S 1S 0.00000 0.01189 0.00000 0.00000 -0.00179
2 2S 0.00000 0.00160 0.00000 0.00000 0.00587
3 3S 0.00000 0.19749 0.00000 0.00000 -0.01792
4 4S 0.00000 0.00687 0.00000 0.00000 0.00546
5 5S 0.00000 4.35498 0.00000 0.00000 -1.82492
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52 2S 0.21518 -0.10105 -0.11067 0.00000 -0.08725
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62 7PY -2.81635 1.22759 -0.60750 0.00000 -2.00126
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75 2S -0.21518 -0.10105 0.11067 0.00000 -0.08725
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77 4S -0.15056 0.09355 0.92380 0.00000 0.28483
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80 5PZ 0.00208 -0.00147 -0.00405 0.00000 0.00939
81 6PX 0.00000 0.00000 0.00000 -0.06604 0.00000
82 6PY -0.13240 -0.08895 0.02114 0.00000 0.15600
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84 7PX 0.00000 0.00000 0.00000 -2.34077 0.00000
85 7PY -2.81635 -1.22759 -0.60750 0.00000 2.00126
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87 8D 0 -0.00263 -0.00115 -0.01216 0.00000 0.01054
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96 9D-2 0.00000 0.00000 0.00000 -0.20891 0.00000
26 27 28 29 30
(A2)--V (A1)--V (B2)--V (B2)--V (A1)--V
Eigenvalues -- 0.36989 0.40069 0.40650 0.54022 0.55178
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5 5S 0.00000 10.76504 0.00000 0.00000 3.70559
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31 13D-2 -0.07278 0.00000 0.00000 0.00000 0.00000
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34 14D-1 0.00000 0.00000 5.67511 -1.57490 0.00000
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36 14D-2 -2.32016 0.00000 0.00000 0.00000 0.00000
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48 16F-2 0.34909 0.00000 0.00000 0.00000 0.00000
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50 16F-3 0.00000 0.00000 0.15672 -0.03932 0.00000
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52 2S 0.00000 -0.50506 0.91494 -0.91205 0.69374
53 3S 0.00000 -8.98914 21.02622 4.26364 -2.19805
54 4S 0.00000 -1.22770 3.16510 0.26957 -0.13034
55 5PX -0.00973 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00000 -0.01846 0.01431 0.03245 -0.00636
57 5PZ 0.00000 0.02246 -0.01835 -0.02197 0.02701
58 6PX 0.10630 0.00000 0.00000 0.00000 0.00000
59 6PY 0.00000 0.24646 -0.27505 -0.29264 0.15100
60 6PZ 0.00000 -0.28564 0.21939 0.27197 -0.28912
61 7PX 2.33688 0.00000 0.00000 0.00000 0.00000
62 7PY 0.00000 1.95479 -4.66220 -2.77211 0.18543
63 7PZ 0.00000 -2.64683 4.16707 1.02341 -1.71161
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65 8D+1 -0.01259 0.00000 0.00000 0.00000 0.00000
66 8D-1 0.00000 0.00906 -0.00276 -0.01688 0.00973
67 8D+2 0.00000 0.00548 -0.00136 -0.00023 0.00817
68 8D-2 0.00907 0.00000 0.00000 0.00000 0.00000
69 9D 0 0.00000 -0.11246 -0.03421 -0.01785 -0.25666
70 9D+1 0.22176 0.00000 0.00000 0.00000 0.00000
71 9D-1 0.00000 0.24584 -0.09944 -0.29398 0.24358
72 9D+2 0.00000 0.11327 -0.01109 -0.32585 -0.08148
73 9D-2 -0.19167 0.00000 0.00000 0.00000 0.00000
74 3 H 1S 0.00000 -0.02299 -0.02307 0.05249 0.07142
75 2S 0.00000 -0.50506 -0.91494 0.91205 0.69374
76 3S 0.00000 -8.98914 -21.02622 -4.26364 -2.19805
77 4S 0.00000 -1.22770 -3.16510 -0.26957 -0.13034
78 5PX 0.00973 0.00000 0.00000 0.00000 0.00000
79 5PY 0.00000 0.01846 0.01431 0.03245 0.00636
80 5PZ 0.00000 0.02246 0.01835 0.02197 0.02701
81 6PX -0.10630 0.00000 0.00000 0.00000 0.00000
82 6PY 0.00000 -0.24646 -0.27505 -0.29264 -0.15100
83 6PZ 0.00000 -0.28564 -0.21939 -0.27197 -0.28912
84 7PX -2.33688 0.00000 0.00000 0.00000 0.00000
85 7PY 0.00000 -1.95479 -4.66220 -2.77211 -0.18543
86 7PZ 0.00000 -2.64683 -4.16707 -1.02341 -1.71161
87 8D 0 0.00000 0.00020 -0.00005 -0.00870 -0.00319
88 8D+1 0.01259 0.00000 0.00000 0.00000 0.00000
89 8D-1 0.00000 -0.00906 -0.00276 -0.01688 -0.00973
90 8D+2 0.00000 0.00548 0.00136 0.00023 0.00817
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96 9D-2 -0.19167 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
(B1)--V (A1)--V (A1)--V (A2)--V (B1)--V
Eigenvalues -- 0.58072 0.60939 0.68942 0.69322 0.70722
1 1 S 1S 0.00000 0.00680 0.00239 0.00000 0.00000
2 2S 0.00000 -0.10274 -0.05880 0.00000 0.00000
3 3S 0.00000 -0.11817 -0.08303 0.00000 0.00000
4 4S 0.00000 -0.18374 -0.03785 0.00000 0.00000
5 5S 0.00000 4.42579 -0.79656 0.00000 0.00000
6 6S 0.00000 6.07460 0.91579 0.00000 0.00000
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9 7PZ 0.00000 -0.14599 0.01143 0.00000 0.00000
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11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.66388 0.45324 0.00000 0.00000
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14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.13568 -0.04035 0.00000 0.00000
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17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
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21 11PZ 0.00000 -0.58672 -0.19662 0.00000 0.00000
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26 12D-2 0.00000 0.00000 0.00000 1.22860 0.00000
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28 13D+1 0.00254 0.00000 0.00000 0.00000 -0.13673
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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32 14D 0 0.00000 0.91100 1.38673 0.00000 0.00000
33 14D+1 -0.94791 0.00000 0.00000 0.00000 1.05109
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 -0.25098 -0.02693 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 -0.66909 0.00000
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38 15F+1 0.00778 0.00000 0.00000 0.00000 0.00251
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.05001 0.00925 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 -0.00989 0.00000
42 15F+3 -0.00701 0.00000 0.00000 0.00000 0.01127
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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52 2S 0.00000 -0.61534 -0.44084 0.00000 0.00000
53 3S 0.00000 -5.26555 -0.09856 0.00000 0.00000
54 4S 0.00000 -0.59328 -0.06171 0.00000 0.00000
55 5PX 0.02538 0.00000 0.00000 0.00522 -0.00472
56 5PY 0.00000 -0.02462 -0.00136 0.00000 0.00000
57 5PZ 0.00000 0.00239 -0.00873 0.00000 0.00000
58 6PX -0.22392 0.00000 0.00000 0.05704 0.13613
59 6PY 0.00000 0.44696 0.09825 0.00000 0.00000
60 6PZ 0.00000 -0.21128 0.10465 0.00000 0.00000
61 7PX -1.36446 0.00000 0.00000 -0.40405 0.06392
62 7PY 0.00000 0.94809 -0.22828 0.00000 0.00000
63 7PZ 0.00000 0.03363 0.52603 0.00000 0.00000
64 8D 0 0.00000 -0.00626 0.00178 0.00000 0.00000
65 8D+1 0.00923 0.00000 0.00000 -0.00404 0.00976
66 8D-1 0.00000 0.01622 0.00613 0.00000 0.00000
67 8D+2 0.00000 0.01584 -0.01014 0.00000 0.00000
68 8D-2 -0.00597 0.00000 0.00000 -0.00818 0.00973
69 9D 0 0.00000 0.18109 -0.25005 0.00000 0.00000
70 9D+1 -0.26720 0.00000 0.00000 -0.16386 -0.28265
71 9D-1 0.00000 -0.12338 -0.21800 0.00000 0.00000
72 9D+2 0.00000 0.02758 -0.04500 0.00000 0.00000
73 9D-2 0.26887 0.00000 0.00000 0.32163 -0.03685
74 3 H 1S 0.00000 0.09183 0.00173 0.00000 0.00000
75 2S 0.00000 -0.61534 -0.44084 0.00000 0.00000
76 3S 0.00000 -5.26555 -0.09856 0.00000 0.00000
77 4S 0.00000 -0.59328 -0.06171 0.00000 0.00000
78 5PX 0.02538 0.00000 0.00000 -0.00522 -0.00472
79 5PY 0.00000 0.02462 0.00136 0.00000 0.00000
80 5PZ 0.00000 0.00239 -0.00873 0.00000 0.00000
81 6PX -0.22392 0.00000 0.00000 -0.05704 0.13613
82 6PY 0.00000 -0.44696 -0.09825 0.00000 0.00000
83 6PZ 0.00000 -0.21128 0.10465 0.00000 0.00000
84 7PX -1.36446 0.00000 0.00000 0.40405 0.06392
85 7PY 0.00000 -0.94809 0.22828 0.00000 0.00000
86 7PZ 0.00000 0.03363 0.52603 0.00000 0.00000
87 8D 0 0.00000 -0.00626 0.00178 0.00000 0.00000
88 8D+1 0.00923 0.00000 0.00000 0.00404 0.00976
89 8D-1 0.00000 -0.01622 -0.00613 0.00000 0.00000
90 8D+2 0.00000 0.01584 -0.01014 0.00000 0.00000
91 8D-2 0.00597 0.00000 0.00000 -0.00818 -0.00973
92 9D 0 0.00000 0.18109 -0.25005 0.00000 0.00000
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96 9D-2 -0.26887 0.00000 0.00000 0.32163 0.03685
36 37 38 39 40
(B1)--V (B2)--V (A1)--V (B2)--V (B2)--V
Eigenvalues -- 0.78568 0.81561 0.82882 0.85035 0.87440
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8 7PY 0.00000 -0.12858 0.00000 -0.06980 -0.06998
9 7PZ 0.00000 0.00000 0.00688 0.00000 0.00000
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11 8PY 0.00000 -0.07542 0.00000 0.84756 0.80689
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14 9PY 0.00000 0.15226 0.00000 0.09190 0.05928
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28 13D+1 0.02085 0.00000 0.00000 0.00000 0.00000
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33 14D+1 0.21166 0.00000 0.00000 0.00000 0.00000
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43 15F-3 0.00000 0.06330 0.00000 -0.03369 0.08331
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62 7PY 0.00000 -2.48378 -1.33453 -1.14496 -4.53880
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75 2S 0.00000 -0.72517 -0.02338 -0.67648 -0.92448
76 3S 0.00000 -14.69425 -0.71620 -13.05375 -17.52494
77 4S 0.00000 -0.94781 -0.13108 -0.97076 -0.81378
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79 5PY 0.00000 -0.00521 -0.01484 -0.00721 0.02061
80 5PZ 0.00000 0.03257 0.01478 0.00842 0.00155
81 6PX 0.01687 0.00000 0.00000 0.00000 0.00000
82 6PY 0.00000 -0.30454 0.14854 -0.28244 -0.46591
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84 7PX 0.30308 0.00000 0.00000 0.00000 0.00000
85 7PY 0.00000 -2.48378 1.33453 -1.14496 -4.53880
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87 8D 0 0.00000 0.01728 0.00933 -0.00155 -0.01135
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41 42 43 44 45
(A2)--V (A1)--V (B1)--V (A1)--V (A1)--V
Eigenvalues -- 0.88269 0.89437 0.91577 0.95175 0.98786
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54 4S 0.00000 0.15520 0.00000 -0.27357 -0.66402
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56 5PY 0.00000 0.01544 0.00000 -0.02083 -0.02149
57 5PZ 0.00000 0.01384 0.00000 -0.00742 0.03644
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59 6PY 0.00000 -0.16282 0.00000 0.51056 0.52984
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61 7PX 2.11659 0.00000 -2.05467 0.00000 0.00000
62 7PY 0.00000 -0.76350 0.00000 1.50748 2.16961
63 7PZ 0.00000 -1.57985 0.00000 -0.44527 -2.82843
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73 9D-2 -0.62857 0.00000 0.60455 0.00000 0.00000
74 3 H 1S 0.00000 -0.00253 0.00000 0.04886 0.09402
75 2S 0.00000 -0.16342 0.00000 0.66487 -0.87391
76 3S 0.00000 0.70539 0.00000 -4.09228 -8.82194
77 4S 0.00000 0.15520 0.00000 -0.27357 -0.66402
78 5PX 0.03369 0.00000 0.02236 0.00000 0.00000
79 5PY 0.00000 -0.01544 0.00000 0.02083 0.02149
80 5PZ 0.00000 0.01384 0.00000 -0.00742 0.03644
81 6PX -0.32151 0.00000 -0.19933 0.00000 0.00000
82 6PY 0.00000 0.16282 0.00000 -0.51056 -0.52984
83 6PZ 0.00000 -0.22139 0.00000 -0.03240 -0.72231
84 7PX -2.11659 0.00000 -2.05467 0.00000 0.00000
85 7PY 0.00000 0.76350 0.00000 -1.50748 -2.16961
86 7PZ 0.00000 -1.57985 0.00000 -0.44527 -2.82843
87 8D 0 0.00000 0.01355 0.00000 0.00599 -0.00222
88 8D+1 0.02052 0.00000 0.01675 0.00000 0.00000
89 8D-1 0.00000 -0.01817 0.00000 -0.03705 -0.00722
90 8D+2 0.00000 -0.00917 0.00000 -0.00330 0.00796
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96 9D-2 -0.62857 0.00000 -0.60455 0.00000 0.00000
46 47 48 49 50
(B2)--V (A2)--V (B1)--V (B2)--V (A1)--V
Eigenvalues -- 0.99901 1.05364 1.07477 1.08349 1.10695
1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.02322
2 2S 0.00000 0.00000 0.00000 0.00000 0.06936
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6 6S 0.00000 0.00000 0.00000 0.00000 -1.07947
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11 8PY 0.04252 0.00000 0.00000 -0.85951 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.37850
13 9PX 0.00000 0.00000 -0.06258 0.00000 0.00000
14 9PY 0.05568 0.00000 0.00000 0.17670 0.00000
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17 10PY -4.22272 0.00000 0.00000 -7.01397 0.00000
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19 11PX 0.00000 0.00000 0.11729 0.00000 0.00000
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21 11PZ 0.00000 0.00000 0.00000 0.00000 0.14851
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26 12D-2 0.00000 -0.57909 0.00000 0.00000 0.00000
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28 13D+1 0.00000 0.00000 0.06180 0.00000 0.00000
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31 13D-2 0.00000 -0.01353 0.00000 0.00000 0.00000
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35 14D+2 0.00000 0.00000 0.00000 0.00000 -0.25621
36 14D-2 0.00000 -0.22758 0.00000 0.00000 0.00000
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50 16F-3 0.21184 0.00000 0.00000 0.92202 0.00000
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52 2S 1.24290 0.00000 0.00000 1.32588 -1.18214
53 3S 6.16072 0.00000 0.00000 9.44068 1.74724
54 4S 0.45394 0.00000 0.00000 1.14522 0.10422
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60 6PZ 0.35550 0.00000 0.00000 0.30170 0.14261
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62 7PY -2.06522 0.00000 0.00000 -2.18676 -0.28832
63 7PZ 0.84374 0.00000 0.00000 2.26191 0.52073
64 8D 0 0.03953 0.00000 0.00000 -0.01804 0.01871
65 8D+1 0.00000 -0.04024 0.00902 0.00000 0.00000
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67 8D+2 -0.00636 0.00000 0.00000 0.02169 -0.03484
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70 9D+1 0.00000 0.87972 -0.31667 0.00000 0.00000
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72 9D+2 -0.36917 0.00000 0.00000 -0.64159 0.73742
73 9D-2 0.00000 0.47414 0.94524 0.00000 0.00000
74 3 H 1S 0.04504 0.00000 0.00000 0.07121 0.01707
75 2S -1.24290 0.00000 0.00000 -1.32588 -1.18214
76 3S -6.16072 0.00000 0.00000 -9.44068 1.74724
77 4S -0.45394 0.00000 0.00000 -1.14522 0.10422
78 5PX 0.00000 -0.00370 -0.00750 0.00000 0.00000
79 5PY 0.01211 0.00000 0.00000 0.01814 -0.00258
80 5PZ 0.00389 0.00000 0.00000 0.01139 -0.00611
81 6PX 0.00000 0.07620 0.14186 0.00000 0.00000
82 6PY -0.28273 0.00000 0.00000 -0.41184 0.06321
83 6PZ -0.35550 0.00000 0.00000 -0.30170 0.14261
84 7PX 0.00000 -0.12067 -0.64958 0.00000 0.00000
85 7PY -2.06522 0.00000 0.00000 -2.18676 0.28832
86 7PZ -0.84374 0.00000 0.00000 -2.26191 0.52073
87 8D 0 -0.03953 0.00000 0.00000 0.01804 0.01871
88 8D+1 0.00000 0.04024 0.00902 0.00000 0.00000
89 8D-1 -0.00061 0.00000 0.00000 0.00436 0.00541
90 8D+2 0.00636 0.00000 0.00000 -0.02169 -0.03484
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51 52 53 54 55
(A2)--V (B1)--V (A1)--V (B2)--V (B2)--V
Eigenvalues -- 1.12566 1.16009 1.19664 1.27100 1.33745
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73 9D-2 1.02872 0.33131 0.00000 0.00000 0.00000
74 3 H 1S 0.00000 0.00000 0.02297 -0.02671 -0.06099
75 2S 0.00000 0.00000 -0.10717 -0.08743 3.21844
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81 6PX -0.13900 -0.06544 0.00000 0.00000 0.00000
82 6PY 0.00000 0.00000 0.18349 0.40366 -0.05471
83 6PZ 0.00000 0.00000 0.04647 -0.11624 -0.24887
84 7PX 0.52431 0.22723 0.00000 0.00000 0.00000
85 7PY 0.00000 0.00000 -0.40660 -1.07183 -0.57292
86 7PZ 0.00000 0.00000 0.32781 -0.32073 0.67030
87 8D 0 0.00000 0.00000 -0.02360 0.00249 -0.00400
88 8D+1 -0.00410 -0.03877 0.00000 0.00000 0.00000
89 8D-1 0.00000 0.00000 0.01828 -0.03714 0.00221
90 8D+2 0.00000 0.00000 -0.01404 -0.02995 -0.02956
91 8D-2 -0.04189 0.01079 0.00000 0.00000 0.00000
92 9D 0 0.00000 0.00000 1.10740 -0.01632 -0.16824
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94 9D-1 0.00000 0.00000 -0.22966 1.45098 -0.33891
95 9D+2 0.00000 0.00000 0.35908 0.59986 0.99104
96 9D-2 1.02872 -0.33131 0.00000 0.00000 0.00000
56 57 58 59 60
(A1)--V (B2)--V (B1)--V (A2)--V (A1)--V
Eigenvalues -- 1.57987 1.60803 1.61071 1.65468 1.69938
1 1 S 1S -0.08631 0.00000 0.00000 0.00000 0.00253
2 2S -0.41610 0.00000 0.00000 0.00000 -0.05326
3 3S -2.51951 0.00000 0.00000 0.00000 -0.07733
4 4S -1.33243 0.00000 0.00000 0.00000 -0.17383
5 5S 19.14276 0.00000 0.00000 0.00000 4.58453
6 6S 7.43329 0.00000 0.00000 0.00000 0.77348
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8 7PY 0.00000 -0.04457 0.00000 0.00000 0.00000
9 7PZ 0.09507 0.00000 0.00000 0.00000 -0.06117
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11 8PY 0.00000 0.60890 0.00000 0.00000 0.00000
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14 9PY 0.00000 0.08095 0.00000 0.00000 0.00000
15 9PZ -0.02271 0.00000 0.00000 0.00000 0.14298
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17 10PY 0.00000 1.87676 0.00000 0.00000 0.00000
18 10PZ -10.26915 0.00000 0.00000 0.00000 0.92809
19 11PX 0.00000 0.00000 0.05158 0.00000 0.00000
20 11PY 0.00000 0.16556 0.00000 0.00000 0.00000
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24 12D-1 0.00000 0.73968 0.00000 0.00000 0.00000
25 12D+2 -1.95500 0.00000 0.00000 0.00000 -1.90590
26 12D-2 0.00000 0.00000 0.00000 2.00551 0.00000
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29 13D-1 0.00000 0.05498 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.12333 0.00000
32 14D 0 1.31844 0.00000 0.00000 0.00000 -1.56363
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47 16F+2 1.53878 0.00000 0.00000 0.00000 1.00870
48 16F-2 0.00000 0.00000 0.00000 -1.64868 0.00000
49 16F+3 0.00000 0.00000 -0.89408 0.00000 0.00000
50 16F-3 0.00000 -0.54305 0.00000 0.00000 0.00000
51 2 H 1S -0.03834 0.03334 0.00000 0.00000 -0.08106
52 2S -4.80291 0.81651 0.00000 0.00000 -1.37973
53 3S -9.92709 -0.04848 0.00000 0.00000 -1.74299
54 4S -0.64439 -0.04971 0.00000 0.00000 -0.07260
55 5PX 0.00000 0.00000 0.08783 0.08158 0.00000
56 5PY -0.06275 0.04858 0.00000 0.00000 0.05988
57 5PZ 0.02445 0.04631 0.00000 0.00000 0.08908
58 6PX 0.00000 0.00000 -1.76670 -1.95583 0.00000
59 6PY 1.76776 -1.32984 0.00000 0.00000 -0.93854
60 6PZ -1.26354 -1.07858 0.00000 0.00000 -2.03457
61 7PX 0.00000 0.00000 -1.55399 -1.48149 0.00000
62 7PY 1.56512 -1.06901 0.00000 0.00000 -0.65159
63 7PZ -0.94257 -1.25609 0.00000 0.00000 -1.50276
64 8D 0 -0.03002 0.01851 0.00000 0.00000 -0.00460
65 8D+1 0.00000 0.00000 0.00541 0.00747 0.00000
66 8D-1 0.10222 -0.01221 0.00000 0.00000 0.02226
67 8D+2 0.05830 0.01903 0.00000 0.00000 -0.00315
68 8D-2 0.00000 0.00000 -0.01272 -0.00017 0.00000
69 9D 0 0.16153 -1.23630 0.00000 0.00000 -0.95316
70 9D+1 0.00000 0.00000 -0.76050 -0.98440 0.00000
71 9D-1 -0.39858 0.13897 0.00000 0.00000 0.15045
72 9D+2 -0.07359 -0.64906 0.00000 0.00000 -0.51982
73 9D-2 0.00000 0.00000 0.97506 0.89137 0.00000
74 3 H 1S -0.03834 -0.03334 0.00000 0.00000 -0.08106
75 2S -4.80291 -0.81651 0.00000 0.00000 -1.37973
76 3S -9.92709 0.04848 0.00000 0.00000 -1.74299
77 4S -0.64439 0.04971 0.00000 0.00000 -0.07260
78 5PX 0.00000 0.00000 0.08783 -0.08158 0.00000
79 5PY 0.06275 0.04858 0.00000 0.00000 -0.05988
80 5PZ 0.02445 -0.04631 0.00000 0.00000 0.08908
81 6PX 0.00000 0.00000 -1.76670 1.95583 0.00000
82 6PY -1.76776 -1.32984 0.00000 0.00000 0.93854
83 6PZ -1.26354 1.07858 0.00000 0.00000 -2.03457
84 7PX 0.00000 0.00000 -1.55399 1.48149 0.00000
85 7PY -1.56512 -1.06901 0.00000 0.00000 0.65159
86 7PZ -0.94257 1.25609 0.00000 0.00000 -1.50276
87 8D 0 -0.03002 -0.01851 0.00000 0.00000 -0.00460
88 8D+1 0.00000 0.00000 0.00541 -0.00747 0.00000
89 8D-1 -0.10222 -0.01221 0.00000 0.00000 -0.02226
90 8D+2 0.05830 -0.01903 0.00000 0.00000 -0.00315
91 8D-2 0.00000 0.00000 0.01272 -0.00017 0.00000
92 9D 0 0.16153 1.23630 0.00000 0.00000 -0.95316
93 9D+1 0.00000 0.00000 -0.76050 0.98440 0.00000
94 9D-1 0.39858 0.13897 0.00000 0.00000 -0.15045
95 9D+2 -0.07359 0.64906 0.00000 0.00000 -0.51982
96 9D-2 0.00000 0.00000 -0.97506 0.89137 0.00000
61 62 63 64 65
(A1)--V (B2)--V (A2)--V (B1)--V (A1)--V
Eigenvalues -- 1.77185 1.80921 2.05113 2.05809 2.08667
1 1 S 1S 0.08980 0.00000 0.00000 0.00000 -0.00407
2 2S 0.24823 0.00000 0.00000 0.00000 0.02215
3 3S 2.16883 0.00000 0.00000 0.00000 -0.05723
4 4S 0.46128 0.00000 0.00000 0.00000 -0.11066
5 5S 4.99348 0.00000 0.00000 0.00000 0.56518
6 6S 0.71480 0.00000 0.00000 0.00000 -0.09462
7 7PX 0.00000 0.00000 0.00000 0.06340 0.00000
8 7PY 0.00000 0.03111 0.00000 0.00000 0.00000
9 7PZ -0.01997 0.00000 0.00000 0.00000 0.10590
10 8PX 0.00000 0.00000 0.00000 0.01072 0.00000
11 8PY 0.00000 -4.27067 0.00000 0.00000 0.00000
12 8PZ -2.58211 0.00000 0.00000 0.00000 -0.00694
13 9PX 0.00000 0.00000 0.00000 -0.15309 0.00000
14 9PY 0.00000 0.10402 0.00000 0.00000 0.00000
15 9PZ 0.06913 0.00000 0.00000 0.00000 -0.26205
16 10PX 0.00000 0.00000 0.00000 -0.06364 0.00000
17 10PY 0.00000 -17.75636 0.00000 0.00000 0.00000
18 10PZ -0.46363 0.00000 0.00000 0.00000 -0.71936
19 11PX 0.00000 0.00000 0.00000 0.10254 0.00000
20 11PY 0.00000 -1.08284 0.00000 0.00000 0.00000
21 11PZ -0.02937 0.00000 0.00000 0.00000 0.18626
22 12D 0 0.84808 0.00000 0.00000 0.00000 1.99381
23 12D+1 0.00000 0.00000 0.00000 1.56802 0.00000
24 12D-1 0.00000 6.01374 0.00000 0.00000 0.00000
25 12D+2 -0.92633 0.00000 0.00000 0.00000 0.38747
26 12D-2 0.00000 0.00000 1.68930 0.00000 0.00000
27 13D 0 -0.09016 0.00000 0.00000 0.00000 -1.23797
28 13D+1 0.00000 0.00000 0.00000 -1.29235 0.00000
29 13D-1 0.00000 -0.16756 0.00000 0.00000 0.00000
30 13D+2 0.53148 0.00000 0.00000 0.00000 -0.07183
31 13D-2 0.00000 0.00000 -1.28050 0.00000 0.00000
32 14D 0 -0.31547 0.00000 0.00000 0.00000 -0.32601
33 14D+1 0.00000 0.00000 0.00000 -0.54554 0.00000
34 14D-1 0.00000 4.77184 0.00000 0.00000 0.00000
35 14D+2 0.53218 0.00000 0.00000 0.00000 0.02133
36 14D-2 0.00000 0.00000 -0.46233 0.00000 0.00000
37 15F 0 0.03211 0.00000 0.00000 0.00000 0.22456
38 15F+1 0.00000 0.00000 0.00000 0.03396 0.00000
39 15F-1 0.00000 -0.16253 0.00000 0.00000 0.00000
40 15F+2 -0.03263 0.00000 0.00000 0.00000 0.21350
41 15F-2 0.00000 0.00000 0.19465 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 -0.12900 0.00000
43 15F-3 0.00000 0.05506 0.00000 0.00000 0.00000
44 16F 0 -0.19279 0.00000 0.00000 0.00000 -0.68393
45 16F+1 0.00000 0.00000 0.00000 -0.23912 0.00000
46 16F-1 0.00000 -2.00603 0.00000 0.00000 0.00000
47 16F+2 -0.10788 0.00000 0.00000 0.00000 -0.28196
48 16F-2 0.00000 0.00000 -0.41500 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.08896 0.00000
50 16F-3 0.00000 0.65000 0.00000 0.00000 0.00000
51 2 H 1S -0.15771 0.14090 0.00000 0.00000 0.09227
52 2S -0.61139 6.32916 0.00000 0.00000 -0.24824
53 3S -2.62169 20.95575 0.00000 0.00000 -0.05966
54 4S -0.11706 1.05215 0.00000 0.00000 0.01411
55 5PX 0.00000 0.00000 -0.02895 0.02262 0.00000
56 5PY -0.05766 0.05533 0.00000 0.00000 0.01749
57 5PZ 0.02596 -0.06051 0.00000 0.00000 0.00020
58 6PX 0.00000 0.00000 -0.42193 0.29544 0.00000
59 6PY 1.35199 -2.62585 0.00000 0.00000 0.53856
60 6PZ -0.91804 2.43785 0.00000 0.00000 0.52807
61 7PX 0.00000 0.00000 0.01787 -0.13430 0.00000
62 7PY 1.10142 -4.18257 0.00000 0.00000 0.10250
63 7PZ -1.05014 4.16952 0.00000 0.00000 -0.03190
64 8D 0 -0.01357 0.01558 0.00000 0.00000 0.06484
65 8D+1 0.00000 0.00000 -0.05562 0.04677 0.00000
66 8D-1 -0.00552 -0.09146 0.00000 0.00000 0.00167
67 8D+2 0.00356 -0.05803 0.00000 0.00000 0.05823
68 8D-2 0.00000 0.00000 0.05244 -0.04725 0.00000
69 9D 0 -0.03488 0.06647 0.00000 0.00000 0.05671
70 9D+1 0.00000 0.00000 -0.14297 -0.08976 0.00000
71 9D-1 0.82453 -0.71897 0.00000 0.00000 -0.09149
72 9D+2 0.64007 -0.03123 0.00000 0.00000 0.10972
73 9D-2 0.00000 0.00000 -0.01956 -0.10362 0.00000
74 3 H 1S -0.15771 -0.14090 0.00000 0.00000 0.09227
75 2S -0.61139 -6.32916 0.00000 0.00000 -0.24824
76 3S -2.62169 -20.95575 0.00000 0.00000 -0.05966
77 4S -0.11706 -1.05215 0.00000 0.00000 0.01411
78 5PX 0.00000 0.00000 0.02895 0.02262 0.00000
79 5PY 0.05766 0.05533 0.00000 0.00000 -0.01749
80 5PZ 0.02596 0.06051 0.00000 0.00000 0.00020
81 6PX 0.00000 0.00000 0.42193 0.29544 0.00000
82 6PY -1.35199 -2.62585 0.00000 0.00000 -0.53856
83 6PZ -0.91804 -2.43785 0.00000 0.00000 0.52807
84 7PX 0.00000 0.00000 -0.01787 -0.13430 0.00000
85 7PY -1.10142 -4.18257 0.00000 0.00000 -0.10250
86 7PZ -1.05014 -4.16952 0.00000 0.00000 -0.03190
87 8D 0 -0.01357 -0.01558 0.00000 0.00000 0.06484
88 8D+1 0.00000 0.00000 0.05562 0.04677 0.00000
89 8D-1 0.00552 -0.09146 0.00000 0.00000 -0.00167
90 8D+2 0.00356 0.05803 0.00000 0.00000 0.05823
91 8D-2 0.00000 0.00000 0.05244 0.04725 0.00000
92 9D 0 -0.03488 -0.06647 0.00000 0.00000 0.05671
93 9D+1 0.00000 0.00000 0.14297 -0.08976 0.00000
94 9D-1 -0.82453 -0.71897 0.00000 0.00000 0.09149
95 9D+2 0.64007 0.03123 0.00000 0.00000 0.10972
96 9D-2 0.00000 0.00000 -0.01956 0.10362 0.00000
66 67 68 69 70
(A1)--V (B2)--V (B1)--V (B1)--V (A1)--V
Eigenvalues -- 2.19576 2.26046 2.35206 2.37134 2.41807
1 1 S 1S 0.04259 0.00000 0.00000 0.00000 0.04029
2 2S 0.04431 0.00000 0.00000 0.00000 0.01739
3 3S 0.99327 0.00000 0.00000 0.00000 0.89237
4 4S 0.58714 0.00000 0.00000 0.00000 0.45124
5 5S 1.08201 0.00000 0.00000 0.00000 4.27153
6 6S 1.00148 0.00000 0.00000 0.00000 0.84801
7 7PX 0.00000 0.00000 0.18544 0.30383 0.00000
8 7PY 0.00000 -0.12977 0.00000 0.00000 0.00000
9 7PZ -0.04300 0.00000 0.00000 0.00000 0.18211
10 8PX 0.00000 0.00000 0.60725 1.03756 0.00000
11 8PY 0.00000 0.35008 0.00000 0.00000 0.00000
12 8PZ -0.97866 0.00000 0.00000 0.00000 -0.64158
13 9PX 0.00000 0.00000 -0.55683 -0.91927 0.00000
14 9PY 0.00000 0.28517 0.00000 0.00000 0.00000
15 9PZ 0.08048 0.00000 0.00000 0.00000 -0.60587
16 10PX 0.00000 0.00000 -0.18999 0.00392 0.00000
17 10PY 0.00000 7.23173 0.00000 0.00000 0.00000
18 10PZ -0.08448 0.00000 0.00000 0.00000 -0.69371
19 11PX 0.00000 0.00000 0.12682 0.23370 0.00000
20 11PY 0.00000 -0.10448 0.00000 0.00000 0.00000
21 11PZ -0.26763 0.00000 0.00000 0.00000 0.09742
22 12D 0 0.66779 0.00000 0.00000 0.00000 0.13148
23 12D+1 0.00000 0.00000 0.18586 -0.09335 0.00000
24 12D-1 0.00000 -3.32444 0.00000 0.00000 0.00000
25 12D+2 1.75271 0.00000 0.00000 0.00000 0.39491
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.05951 0.00000 0.00000 0.00000 0.09521
28 13D+1 0.00000 0.00000 -0.11234 -0.05368 0.00000
29 13D-1 0.00000 0.98189 0.00000 0.00000 0.00000
30 13D+2 -1.12190 0.00000 0.00000 0.00000 -0.47906
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.09019 0.00000 0.00000 0.00000 -0.36949
33 14D+1 0.00000 0.00000 -0.06606 -0.31675 0.00000
34 14D-1 0.00000 -1.89340 0.00000 0.00000 0.00000
35 14D+2 -0.11671 0.00000 0.00000 0.00000 -0.07355
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.33654 0.00000 0.00000 0.00000 -0.69597
38 15F+1 0.00000 0.00000 0.63498 -1.03017 0.00000
39 15F-1 0.00000 0.53515 0.00000 0.00000 0.00000
40 15F+2 -0.34847 0.00000 0.00000 0.00000 0.84504
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 1.02283 0.41171 0.00000
43 15F-3 0.00000 -0.72131 0.00000 0.00000 0.00000
44 16F 0 -0.70238 0.00000 0.00000 0.00000 0.42006
45 16F+1 0.00000 0.00000 -0.49742 0.74383 0.00000
46 16F-1 0.00000 0.92246 0.00000 0.00000 0.00000
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48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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50 16F-3 0.00000 0.17030 0.00000 0.00000 0.00000
51 2 H 1S -0.15184 0.30440 0.00000 0.00000 0.14271
52 2S 1.04706 -3.38300 0.00000 0.00000 -0.18610
53 3S -1.67371 -6.59309 0.00000 0.00000 -2.34948
54 4S -0.13753 0.01206 0.00000 0.00000 -0.13017
55 5PX 0.00000 0.00000 -0.02764 -0.05284 0.00000
56 5PY -0.05548 0.07209 0.00000 0.00000 -0.06293
57 5PZ 0.06617 -0.05643 0.00000 0.00000 0.02779
58 6PX 0.00000 0.00000 0.03455 -0.09038 0.00000
59 6PY 0.87657 0.74835 0.00000 0.00000 0.74603
60 6PZ 0.11011 -0.28978 0.00000 0.00000 -0.58805
61 7PX 0.00000 0.00000 -0.09995 -0.32102 0.00000
62 7PY 0.70781 1.23862 0.00000 0.00000 0.79123
63 7PZ -0.39637 -1.09548 0.00000 0.00000 -1.06751
64 8D 0 0.04290 0.00863 0.00000 0.00000 0.02571
65 8D+1 0.00000 0.00000 -0.06875 0.01040 0.00000
66 8D-1 -0.05407 0.07386 0.00000 0.00000 -0.01281
67 8D+2 0.01862 0.02524 0.00000 0.00000 -0.04520
68 8D-2 0.00000 0.00000 -0.04594 0.04723 0.00000
69 9D 0 0.14596 0.34849 0.00000 0.00000 -0.04383
70 9D+1 0.00000 0.00000 -0.10972 0.02183 0.00000
71 9D-1 0.51311 -0.15605 0.00000 0.00000 0.60547
72 9D+2 0.41421 -0.17191 0.00000 0.00000 0.25296
73 9D-2 0.00000 0.00000 -0.08370 0.11102 0.00000
74 3 H 1S -0.15184 -0.30440 0.00000 0.00000 0.14271
75 2S 1.04706 3.38300 0.00000 0.00000 -0.18610
76 3S -1.67371 6.59309 0.00000 0.00000 -2.34948
77 4S -0.13753 -0.01206 0.00000 0.00000 -0.13017
78 5PX 0.00000 0.00000 -0.02764 -0.05284 0.00000
79 5PY 0.05548 0.07209 0.00000 0.00000 0.06293
80 5PZ 0.06617 0.05643 0.00000 0.00000 0.02779
81 6PX 0.00000 0.00000 0.03455 -0.09038 0.00000
82 6PY -0.87657 0.74835 0.00000 0.00000 -0.74603
83 6PZ 0.11011 0.28978 0.00000 0.00000 -0.58805
84 7PX 0.00000 0.00000 -0.09995 -0.32102 0.00000
85 7PY -0.70781 1.23862 0.00000 0.00000 -0.79123
86 7PZ -0.39637 1.09548 0.00000 0.00000 -1.06751
87 8D 0 0.04290 -0.00863 0.00000 0.00000 0.02571
88 8D+1 0.00000 0.00000 -0.06875 0.01040 0.00000
89 8D-1 0.05407 0.07386 0.00000 0.00000 0.01281
90 8D+2 0.01862 -0.02524 0.00000 0.00000 -0.04520
91 8D-2 0.00000 0.00000 0.04594 -0.04723 0.00000
92 9D 0 0.14596 -0.34849 0.00000 0.00000 -0.04383
93 9D+1 0.00000 0.00000 -0.10972 0.02183 0.00000
94 9D-1 -0.51311 -0.15605 0.00000 0.00000 -0.60547
95 9D+2 0.41421 0.17191 0.00000 0.00000 0.25296
96 9D-2 0.00000 0.00000 0.08370 -0.11102 0.00000
71 72 73 74 75
(B2)--V (A2)--V (B2)--V (A1)--V (B1)--V
Eigenvalues -- 2.43274 2.54857 2.59784 2.62534 2.68467
1 1 S 1S 0.00000 0.00000 0.00000 0.00727 0.00000
2 2S 0.00000 0.00000 0.00000 -0.09350 0.00000
3 3S 0.00000 0.00000 0.00000 -0.03362 0.00000
4 4S 0.00000 0.00000 0.00000 -0.16986 0.00000
5 5S 0.00000 0.00000 0.00000 7.24925 0.00000
6 6S 0.00000 0.00000 0.00000 1.57124 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 0.56703
8 7PY 0.07841 0.00000 0.23179 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.13208 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 2.87344
11 8PY -0.11422 0.00000 -0.23008 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 -0.36646 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 -1.79387
14 9PY -0.31570 0.00000 -0.80333 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 -0.41931 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.13313
17 10PY 2.34667 0.00000 1.27144 0.00000 0.00000
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19 11PX 0.00000 0.00000 0.00000 0.00000 0.13495
20 11PY 0.07132 0.00000 0.11035 0.00000 0.00000
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(A1)--V (B2)--V (A1)--V (B2)--V (A2)--V
Eigenvalues -- 2.84363 3.07574 3.44367 3.53822 3.87606
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62 7PY 0.74501 0.16313 1.35159 1.03555 0.00000
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75 2S -2.29704 0.96849 -6.23850 7.74796 0.00000
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77 4S -0.10904 -0.22615 -0.27620 0.30663 0.00000
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82 6PY -1.38320 0.90393 -1.88265 2.57144 0.00000
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85 7PY -0.74501 0.16313 -1.35159 1.03555 0.00000
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87 8D 0 -0.02545 0.09733 0.00225 -0.03498 0.00000
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81 82 83 84 85
(A1)--V (B2)--V (B1)--V (B2)--V (B1)--V
Eigenvalues -- 3.94608 3.96423 4.00069 4.21974 4.31830
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85 7PY -0.62195 -1.08796 0.00000 -0.07221 0.00000
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86 87 88 89 90
(A2)--V (A1)--V (B1)--V (A2)--V (B2)--V
Eigenvalues -- 4.34010 4.40331 4.43906 4.52058 4.55605
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60 6PZ 0.00000 -0.69426 0.00000 0.00000 1.48623
61 7PX -0.38795 0.00000 0.39459 0.62171 0.00000
62 7PY 0.00000 -0.67059 0.00000 0.00000 -0.57779
63 7PZ 0.00000 -0.12579 0.00000 0.00000 1.13852
64 8D 0 0.00000 -0.07443 0.00000 0.00000 0.09438
65 8D+1 0.68782 0.00000 0.13693 -0.08573 0.00000
66 8D-1 0.00000 -0.08425 0.00000 0.00000 -0.07805
67 8D+2 0.00000 0.07973 0.00000 0.00000 0.06293
68 8D-2 -0.56779 0.00000 -0.27122 0.12717 0.00000
69 9D 0 0.00000 -0.38686 0.00000 0.00000 0.55993
70 9D+1 -0.13019 0.00000 0.32441 0.48363 0.00000
71 9D-1 0.00000 -0.14542 0.00000 0.00000 -0.19798
72 9D+2 0.00000 -0.43840 0.00000 0.00000 0.17604
73 9D-2 0.10878 0.00000 -0.35945 -0.48644 0.00000
74 3 H 1S 0.00000 -0.04837 0.00000 0.00000 0.10537
75 2S 0.00000 -0.07705 0.00000 0.00000 -0.49039
76 3S 0.00000 1.43406 0.00000 0.00000 -4.01405
77 4S 0.00000 0.11562 0.00000 0.00000 -0.22553
78 5PX 0.18057 0.00000 -0.98556 1.03669 0.00000
79 5PY 0.00000 -0.95617 0.00000 0.00000 -0.43122
80 5PZ 0.00000 0.36022 0.00000 0.00000 0.96151
81 6PX -0.54169 0.00000 1.48949 -1.47013 0.00000
82 6PY 0.00000 1.45681 0.00000 0.00000 0.45463
83 6PZ 0.00000 -0.69426 0.00000 0.00000 -1.48623
84 7PX 0.38795 0.00000 0.39459 -0.62171 0.00000
85 7PY 0.00000 0.67059 0.00000 0.00000 -0.57779
86 7PZ 0.00000 -0.12579 0.00000 0.00000 -1.13852
87 8D 0 0.00000 -0.07443 0.00000 0.00000 -0.09438
88 8D+1 -0.68782 0.00000 0.13693 0.08573 0.00000
89 8D-1 0.00000 0.08425 0.00000 0.00000 -0.07805
90 8D+2 0.00000 0.07973 0.00000 0.00000 -0.06293
91 8D-2 -0.56779 0.00000 0.27122 0.12717 0.00000
92 9D 0 0.00000 -0.38686 0.00000 0.00000 -0.55993
93 9D+1 0.13019 0.00000 0.32441 -0.48363 0.00000
94 9D-1 0.00000 0.14542 0.00000 0.00000 -0.19798
95 9D+2 0.00000 -0.43840 0.00000 0.00000 -0.17604
96 9D-2 0.10878 0.00000 0.35945 -0.48644 0.00000
91 92 93 94 95
(A1)--V (A1)--V (B2)--V (A1)--V (B2)--V
Eigenvalues -- 4.60160 4.71208 4.86447 4.95845 5.48745
1 1 S 1S 0.01028 -0.00147 0.00000 0.00427 0.00000
2 2S 0.65626 0.36819 0.00000 -1.08734 0.00000
3 3S 1.23475 0.50010 0.00000 -1.37282 0.00000
4 4S -0.38509 -0.35195 0.00000 0.91246 0.00000
5 5S 0.60134 0.47591 0.00000 13.88171 0.00000
6 6S 0.55536 0.11105 0.00000 3.93714 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00957 0.00000 -0.21138
9 7PZ -0.02687 -0.14054 0.00000 -0.02980 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.50056 0.00000 -7.01102
12 8PZ 0.43295 -0.90523 0.00000 -2.92466 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 -0.29378 0.00000 0.67654
15 9PZ -0.15420 0.48885 0.00000 0.04862 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 -2.56892 0.00000 -6.97266
18 10PZ 0.71134 0.19709 0.00000 -5.56003 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 -0.39199 0.00000 -0.23994
21 11PZ -0.07574 0.06524 0.00000 -0.34661 0.00000
22 12D 0 -0.95981 1.06791 0.00000 0.53021 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 -0.20633 0.00000 4.91787
25 12D+2 -0.34208 0.59056 0.00000 -1.43219 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 -0.06247 0.05031 0.00000 0.21752 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 -0.33090 0.00000 1.18336
30 13D+2 0.18023 0.21387 0.00000 -0.25999 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 -0.46822 -0.36113 0.00000 0.40286 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.80936 0.00000 1.63305
35 14D+2 -0.13707 -0.06809 0.00000 -0.97767 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.03926 -0.73761 0.00000 -0.06412 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.63384 0.00000 -0.82660
40 15F+2 -0.37583 -0.41800 0.00000 0.15959 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 -0.19786 0.00000 0.41854
44 16F 0 0.43775 -0.13244 0.00000 0.28935 0.00000
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 16F-1 0.00000 0.00000 -0.31691 0.00000 -0.95756
47 16F+2 0.13996 -0.07135 0.00000 0.79809 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 -0.02363 0.00000 0.26038
51 2 H 1S 0.04053 0.06759 -0.28328 0.72542 -0.88649
52 2S 0.54282 0.15434 -0.19323 -4.43516 7.55624
53 3S -1.00173 -0.38007 4.83635 -6.23832 8.08079
54 4S -0.08455 -0.02735 0.42463 -0.35501 0.31906
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY -0.28909 -0.18226 0.98929 -0.22434 0.26470
57 5PZ 0.89797 0.18022 -0.46746 0.45914 -0.05792
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
59 6PY -0.26159 0.68040 -0.89779 1.73256 -3.43144
60 6PZ -1.13182 0.49251 0.27519 -1.84365 2.95918
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
62 7PY 0.16067 0.04758 -1.36912 0.99283 -1.82303
63 7PZ -0.62473 -0.38244 0.84883 -1.06590 1.61206
64 8D 0 -0.12447 0.76506 0.06082 -0.03563 0.26106
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
66 8D-1 -0.18374 -0.40602 0.26333 0.64832 -1.03503
67 8D+2 -0.41059 0.42032 0.10270 0.50644 -0.49026
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D 0 -0.30725 -0.04558 -0.10808 -0.14633 -0.03479
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
71 9D-1 0.42812 0.23225 -0.36393 0.01522 -0.52451
72 9D+2 0.15616 0.06766 -0.36384 -0.10425 -0.26326
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
74 3 H 1S 0.04053 0.06759 0.28328 0.72542 0.88649
75 2S 0.54282 0.15434 0.19323 -4.43516 -7.55624
76 3S -1.00173 -0.38007 -4.83635 -6.23832 -8.08079
77 4S -0.08455 -0.02735 -0.42463 -0.35501 -0.31906
78 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
79 5PY 0.28909 0.18226 0.98929 0.22434 0.26470
80 5PZ 0.89797 0.18022 0.46746 0.45914 0.05792
81 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
82 6PY 0.26159 -0.68040 -0.89779 -1.73256 -3.43144
83 6PZ -1.13182 0.49251 -0.27519 -1.84365 -2.95918
84 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
85 7PY -0.16067 -0.04758 -1.36912 -0.99283 -1.82303
86 7PZ -0.62473 -0.38244 -0.84883 -1.06590 -1.61206
87 8D 0 -0.12447 0.76506 -0.06082 -0.03563 -0.26106
88 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
89 8D-1 0.18374 0.40602 0.26333 -0.64832 -1.03503
90 8D+2 -0.41059 0.42032 -0.10270 0.50644 0.49026
91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
92 9D 0 -0.30725 -0.04558 0.10808 -0.14633 0.03479
93 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
94 9D-1 -0.42812 -0.23225 -0.36393 -0.01522 -0.52451
95 9D+2 0.15616 0.06766 0.36384 -0.10425 0.26326
96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
96
(A1)--V
Eigenvalues -- 7.65622
1 1 S 1S 0.19721
2 2S 4.40232
3 3S 9.98845
4 4S -5.12630
5 5S 2.90827
6 6S -1.02103
7 7PX 0.00000
8 7PY 0.00000
9 7PZ -0.24837
10 8PX 0.00000
11 8PY 0.00000
12 8PZ -6.43031
13 9PX 0.00000
14 9PY 0.00000
15 9PZ 0.78881
16 10PX 0.00000
17 10PY 0.00000
18 10PZ 0.78240
19 11PX 0.00000
20 11PY 0.00000
21 11PZ 0.23826
22 12D 0 0.92798
23 12D+1 0.00000
24 12D-1 0.00000
25 12D+2 -1.52328
26 12D-2 0.00000
27 13D 0 0.27110
28 13D+1 0.00000
29 13D-1 0.00000
30 13D+2 -0.61851
31 13D-2 0.00000
32 14D 0 -0.45314
33 14D+1 0.00000
34 14D-1 0.00000
35 14D+2 0.53343
36 14D-2 0.00000
37 15F 0 0.26270
38 15F+1 0.00000
39 15F-1 0.00000
40 15F+2 1.01140
41 15F-2 0.00000
42 15F+3 0.00000
43 15F-3 0.00000
44 16F 0 -0.06068
45 16F+1 0.00000
46 16F-1 0.00000
47 16F+2 -0.10212
48 16F-2 0.00000
49 16F+3 0.00000
50 16F-3 0.00000
51 2 H 1S 0.55005
52 2S -4.66264
53 3S -0.33339
54 4S 0.06091
55 5PX 0.00000
56 5PY 0.02940
57 5PZ 0.00038
58 6PX 0.00000
59 6PY 2.68329
60 6PZ -2.46333
61 7PX 0.00000
62 7PY 0.54315
63 7PZ -0.69156
64 8D 0 -0.15324
65 8D+1 0.00000
66 8D-1 0.64905
67 8D+2 0.36850
68 8D-2 0.00000
69 9D 0 -0.21864
70 9D+1 0.00000
71 9D-1 0.88407
72 9D+2 0.50791
73 9D-2 0.00000
74 3 H 1S 0.55005
75 2S -4.66264
76 3S -0.33339
77 4S 0.06091
78 5PX 0.00000
79 5PY -0.02940
80 5PZ 0.00038
81 6PX 0.00000
82 6PY -2.68329
83 6PZ -2.46333
84 7PX 0.00000
85 7PY -0.54315
86 7PZ -0.69156
87 8D 0 -0.15324
88 8D+1 0.00000
89 8D-1 -0.64905
90 8D+2 0.36850
91 8D-2 0.00000
92 9D 0 -0.21864
93 9D+1 0.00000
94 9D-1 -0.88407
95 9D+2 0.50791
96 9D-2 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 S 1S 1.08103
2 2S -0.29198 1.05651
3 3S 0.04732 -0.17716 0.33279
4 4S -0.01464 0.04812 0.04106 0.01026
5 5S 0.02609 -0.10032 0.21281 0.02816 0.14626
6 6S 0.00016 -0.00095 0.00422 0.00085 0.00512
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PZ -0.00340 0.01425 -0.02642 -0.00777 -0.03038
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00773 -0.03128 0.06802 0.01283 0.08499
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00361 -0.01367 0.02664 0.00485 0.03479
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00667 -0.02546 0.04937 0.00820 0.05254
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00034 -0.00126 0.00232 0.00032 0.00188
22 12D 0 0.00003 0.00010 -0.00075 -0.00028 -0.00210
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 -0.00001 -0.00021 0.00176 0.00049 0.00342
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 -0.00004 0.00020 -0.00029 -0.00020 -0.00192
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 -0.00013 0.00042 -0.00182 0.00000 0.00157
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 -0.00051 0.00189 -0.00357 -0.00053 -0.00319
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00064 -0.00235 0.00405 0.00053 0.00300
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00012 -0.00046 0.00105 0.00012 0.00048
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00028 -0.00099 0.00222 0.00015 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
44 16F 0 0.00001 -0.00007 0.00010 0.00003 0.00028
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+2 -0.00004 0.00020 -0.00075 -0.00011 -0.00046
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
51 2 H 1S 0.00312 -0.01155 0.02217 0.00164 0.00277
52 2S 0.00330 -0.01250 0.02373 0.00112 -0.00352
53 3S 0.00004 0.00045 -0.00647 -0.00157 -0.00991
54 4S 0.00008 -0.00029 0.00037 0.00003 0.00013
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY -0.00031 0.00117 -0.00224 -0.00019 -0.00057
57 5PZ 0.00038 -0.00144 0.00279 0.00031 0.00139
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
59 6PY -0.00038 0.00166 -0.00321 -0.00028 -0.00080
60 6PZ 0.00076 -0.00304 0.00606 0.00075 0.00376
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
62 7PY -0.00008 0.00027 0.00056 0.00004 -0.00032
63 7PZ 0.00002 -0.00003 -0.00103 -0.00012 -0.00013
64 8D 0 0.00007 -0.00027 0.00041 0.00005 0.00032
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
66 8D-1 -0.00017 0.00064 -0.00098 -0.00009 -0.00040
67 8D+2 -0.00006 0.00024 -0.00035 -0.00002 0.00000
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D 0 0.00006 -0.00021 0.00039 0.00005 0.00031
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
71 9D-1 -0.00004 0.00025 -0.00041 -0.00009 -0.00069
72 9D+2 0.00008 -0.00022 0.00040 0.00004 0.00017
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
74 3 H 1S 0.00312 -0.01155 0.02217 0.00164 0.00277
75 2S 0.00330 -0.01250 0.02373 0.00112 -0.00352
76 3S 0.00004 0.00045 -0.00647 -0.00157 -0.00991
77 4S 0.00008 -0.00029 0.00037 0.00003 0.00013
78 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
79 5PY 0.00031 -0.00117 0.00224 0.00019 0.00057
80 5PZ 0.00038 -0.00144 0.00279 0.00031 0.00139
81 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
82 6PY 0.00038 -0.00166 0.00321 0.00028 0.00080
83 6PZ 0.00076 -0.00304 0.00606 0.00075 0.00376
84 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
85 7PY 0.00008 -0.00027 -0.00056 -0.00004 0.00032
86 7PZ 0.00002 -0.00003 -0.00103 -0.00012 -0.00013
87 8D 0 0.00007 -0.00027 0.00041 0.00005 0.00032
88 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
89 8D-1 0.00017 -0.00064 0.00098 0.00009 0.00040
90 8D+2 -0.00006 0.00024 -0.00035 -0.00002 0.00000
91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
92 9D 0 0.00006 -0.00021 0.00039 0.00005 0.00031
93 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
94 9D-1 0.00004 -0.00025 0.00041 0.00009 0.00069
95 9D+2 0.00008 -0.00022 0.00040 0.00004 0.00017
96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6S 0.00064
7 7PX 0.00000 1.00082
8 7PY 0.00000 0.00000 0.97497
9 7PZ -0.00580 0.00000 0.00000 0.98475
10 8PX 0.00000 -0.13135 0.00000 0.00000 0.27774
11 8PY 0.00000 0.00000 -0.08221 0.00000 0.00000
12 8PZ 0.01094 0.00000 0.00000 -0.09809 0.00000
13 9PX 0.00000 0.00723 0.00000 0.00000 0.11403
14 9PY 0.00000 0.00000 0.03442 0.00000 0.00000
15 9PZ 0.00450 0.00000 0.00000 0.02431 0.00000
16 10PX 0.00000 -0.08588 0.00000 0.00000 0.19324
17 10PY 0.00000 0.00000 -0.02845 0.00000 0.00000
18 10PZ 0.00571 0.00000 0.00000 -0.04646 0.00000
19 11PX 0.00000 -0.00705 0.00000 0.00000 0.01454
20 11PY 0.00000 0.00000 0.00093 0.00000 0.00000
21 11PZ 0.00013 0.00000 0.00000 -0.00110 0.00000
22 12D 0 -0.00041 0.00000 0.00000 0.00613 0.00000
23 12D+1 0.00000 0.00331 0.00000 0.00000 -0.00399
24 12D-1 0.00000 0.00000 0.01730 0.00000 0.00000
25 12D+2 0.00058 0.00000 0.00000 -0.00520 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 -0.00042 0.00000 0.00000 0.00240 0.00000
28 13D+1 0.00000 0.00104 0.00000 0.00000 -0.00409
29 13D-1 0.00000 0.00000 0.01102 0.00000 0.00000
30 13D+2 0.00064 0.00000 0.00000 -0.00531 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 -0.00026 0.00000 0.00000 0.00184 0.00000
33 14D+1 0.00000 0.00113 0.00000 0.00000 -0.00267
34 14D-1 0.00000 0.00000 0.00221 0.00000 0.00000
35 14D+2 0.00015 0.00000 0.00000 -0.00142 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 -0.00003 0.00000 0.00000 0.00018 0.00000
38 15F+1 0.00000 -0.00061 0.00000 0.00000 0.00146
39 15F-1 0.00000 0.00000 -0.00260 0.00000 0.00000
40 15F+2 -0.00032 0.00000 0.00000 0.00243 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00119 0.00000 0.00000 -0.00297
43 15F-3 0.00000 0.00000 0.00173 0.00000 0.00000
44 16F 0 0.00005 0.00000 0.00000 -0.00071 0.00000
45 16F+1 0.00000 -0.00076 0.00000 0.00000 0.00103
46 16F-1 0.00000 0.00000 -0.00155 0.00000 0.00000
47 16F+2 -0.00001 0.00000 0.00000 0.00085 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00149 0.00000 0.00000 -0.00241
50 16F-3 0.00000 0.00000 0.00080 0.00000 0.00000
51 2 H 1S -0.00248 0.00000 -0.02445 0.02108 0.00000
52 2S -0.00422 0.00000 -0.03150 0.03225 0.00000
53 3S -0.00147 0.00000 -0.01540 0.01109 0.00000
54 4S -0.00002 0.00000 -0.00128 0.00027 0.00000
55 5PX 0.00000 -0.00145 0.00000 0.00000 0.00299
56 5PY 0.00018 0.00000 0.00111 -0.00172 0.00000
57 5PZ -0.00006 0.00000 -0.00173 0.00063 0.00000
58 6PX 0.00000 -0.00386 0.00000 0.00000 0.01050
59 6PY 0.00026 0.00000 -0.00149 -0.00054 0.00000
60 6PZ 0.00005 0.00000 0.00013 -0.00045 0.00000
61 7PX 0.00000 -0.00228 0.00000 0.00000 0.00579
62 7PY -0.00016 0.00000 0.00049 0.00168 0.00000
63 7PZ 0.00012 0.00000 0.00067 -0.00119 0.00000
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96 9D-2 0.00003 0.00000 0.00000 0.00000 0.00000
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75 2S -0.00025 -0.00043 0.00000 -0.00008 0.00000
76 3S -0.00006 -0.00012 0.00000 -0.00004 0.00000
77 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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80 5PZ -0.00001 -0.00001 0.00000 0.00000 0.00000
81 6PX 0.00000 0.00000 -0.00004 0.00000 0.00005
82 6PY -0.00004 -0.00003 0.00000 0.00000 0.00000
83 6PZ -0.00001 -0.00001 0.00000 0.00001 0.00000
84 7PX 0.00000 0.00000 -0.00002 0.00000 0.00003
85 7PY 0.00001 0.00002 0.00000 0.00000 0.00000
86 7PZ 0.00000 0.00001 0.00000 0.00000 0.00000
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88 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
89 8D-1 -0.00001 -0.00001 0.00000 0.00000 0.00000
90 8D+2 0.00001 0.00001 0.00000 0.00000 0.00000
91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
92 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
93 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
94 9D-1 0.00000 0.00001 0.00000 0.00000 0.00000
95 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00001
71 72 73 74 75
71 9D-1 0.00003
72 9D+2 0.00000 0.00000
73 9D-2 0.00000 0.00000 0.00001
74 3 H 1S -0.00006 0.00008 0.00000 0.03247
75 2S 0.00000 0.00012 0.00000 0.04956 0.07618
76 3S 0.00009 0.00003 0.00000 0.01161 0.01837
77 4S -0.00002 0.00000 0.00000 0.00084 0.00125
78 5PX 0.00000 0.00000 -0.00001 0.00000 0.00000
79 5PY 0.00001 0.00001 0.00000 0.00190 0.00291
80 5PZ -0.00002 0.00000 0.00000 0.00184 0.00272
81 6PX 0.00000 0.00000 -0.00005 0.00000 0.00000
82 6PY 0.00006 0.00001 0.00000 0.00134 0.00213
83 6PZ -0.00003 0.00001 0.00000 0.00154 0.00214
84 7PX 0.00000 0.00000 -0.00003 0.00000 0.00000
85 7PY 0.00000 0.00000 0.00000 -0.00187 -0.00288
86 7PZ 0.00002 0.00000 0.00000 -0.00216 -0.00328
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89 8D-1 0.00000 0.00000 0.00000 0.00050 0.00076
90 8D+2 -0.00001 0.00000 0.00000 -0.00028 -0.00045
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96 9D-2 0.00000 0.00000 -0.00001 0.00000 0.00000
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76 3S 0.00517
77 4S 0.00027 0.00003
78 5PX 0.00000 0.00000 0.00003
79 5PY 0.00069 0.00004 0.00000 0.00012
80 5PZ 0.00054 0.00005 0.00000 0.00010 0.00012
81 6PX 0.00000 0.00000 0.00011 0.00000 0.00000
82 6PY 0.00055 0.00000 0.00000 0.00012 0.00006
83 6PZ 0.00024 0.00005 0.00000 0.00009 0.00012
84 7PX 0.00000 0.00000 0.00006 0.00000 0.00000
85 7PY -0.00068 -0.00005 0.00000 -0.00011 -0.00010
86 7PZ -0.00073 -0.00006 0.00000 -0.00012 -0.00013
87 8D 0 0.00003 0.00001 0.00000 0.00001 0.00002
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90 8D+2 -0.00012 0.00000 0.00000 -0.00002 -0.00001
91 8D-2 0.00000 0.00000 0.00001 0.00000 0.00000
92 9D 0 -0.00004 0.00000 0.00000 0.00000 0.00000
93 9D+1 0.00000 0.00000 0.00001 0.00000 0.00000
94 9D-1 -0.00041 -0.00002 0.00000 -0.00006 -0.00005
95 9D+2 0.00005 0.00000 0.00000 0.00001 0.00001
96 9D-2 0.00000 0.00000 0.00001 0.00000 0.00000
81 82 83 84 85
81 6PX 0.00040
82 6PY 0.00000 0.00019
83 6PZ 0.00000 0.00006 0.00017
84 7PX 0.00022 0.00000 0.00000 0.00012
85 7PY 0.00000 -0.00008 -0.00008 0.00000 0.00011
86 7PZ 0.00000 -0.00005 -0.00011 0.00000 0.00013
87 8D 0 0.00000 -0.00001 0.00002 0.00000 -0.00001
88 8D+1 0.00003 0.00000 0.00000 0.00002 0.00000
89 8D-1 0.00000 0.00003 0.00003 0.00000 -0.00003
90 8D+2 0.00000 -0.00003 -0.00001 0.00000 0.00002
91 8D-2 0.00004 0.00000 0.00000 0.00002 0.00000
92 9D 0 0.00000 0.00000 0.00001 0.00000 0.00000
93 9D+1 0.00005 0.00000 0.00000 0.00003 0.00000
94 9D-1 0.00000 -0.00004 -0.00003 0.00000 0.00006
95 9D+2 0.00000 0.00001 0.00001 0.00000 -0.00001
96 9D-2 0.00005 0.00000 0.00000 0.00003 0.00000
86 87 88 89 90
86 7PZ 0.00016
87 8D 0 -0.00002 0.00000
88 8D+1 0.00000 0.00000 0.00000
89 8D-1 -0.00003 0.00000 0.00000 0.00001
90 8D+2 0.00001 0.00000 0.00000 -0.00001 0.00001
91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
92 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
93 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
94 9D-1 0.00006 0.00000 0.00000 -0.00001 0.00001
95 9D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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91 8D-2 0.00000
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93 9D+1 0.00000 0.00000 0.00001
94 9D-1 0.00000 0.00000 0.00000 0.00003
95 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
96 9D-2 0.00000 0.00000 0.00001 0.00000 0.00000
96
96 9D-2 0.00001
Beta Density Matrix:
1 2 3 4 5
1 1 S 1S 1.08103
2 2S -0.29198 1.05651
3 3S 0.04732 -0.17716 0.33279
4 4S -0.01464 0.04812 0.04106 0.01026
5 5S 0.02609 -0.10032 0.21281 0.02816 0.14626
6 6S 0.00016 -0.00095 0.00422 0.00085 0.00512
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PZ -0.00340 0.01425 -0.02642 -0.00777 -0.03038
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00773 -0.03128 0.06802 0.01283 0.08499
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00361 -0.01367 0.02664 0.00485 0.03479
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00667 -0.02546 0.04937 0.00820 0.05254
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00034 -0.00126 0.00232 0.00032 0.00188
22 12D 0 0.00003 0.00010 -0.00075 -0.00028 -0.00210
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24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 -0.00001 -0.00021 0.00176 0.00049 0.00342
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 -0.00004 0.00020 -0.00029 -0.00020 -0.00192
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29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 -0.00013 0.00042 -0.00182 0.00000 0.00157
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 -0.00051 0.00189 -0.00357 -0.00053 -0.00319
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34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00064 -0.00235 0.00405 0.00053 0.00300
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37 15F 0 0.00012 -0.00046 0.00105 0.00012 0.00048
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50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
51 2 H 1S 0.00312 -0.01155 0.02217 0.00164 0.00277
52 2S 0.00330 -0.01250 0.02373 0.00112 -0.00352
53 3S 0.00004 0.00045 -0.00647 -0.00157 -0.00991
54 4S 0.00008 -0.00029 0.00037 0.00003 0.00013
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY -0.00031 0.00117 -0.00224 -0.00019 -0.00057
57 5PZ 0.00038 -0.00144 0.00279 0.00031 0.00139
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
59 6PY -0.00038 0.00166 -0.00321 -0.00028 -0.00080
60 6PZ 0.00076 -0.00304 0.00606 0.00075 0.00376
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
62 7PY -0.00008 0.00027 0.00056 0.00004 -0.00032
63 7PZ 0.00002 -0.00003 -0.00103 -0.00012 -0.00013
64 8D 0 0.00007 -0.00027 0.00041 0.00005 0.00032
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
66 8D-1 -0.00017 0.00064 -0.00098 -0.00009 -0.00040
67 8D+2 -0.00006 0.00024 -0.00035 -0.00002 0.00000
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D 0 0.00006 -0.00021 0.00039 0.00005 0.00031
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
71 9D-1 -0.00004 0.00025 -0.00041 -0.00009 -0.00069
72 9D+2 0.00008 -0.00022 0.00040 0.00004 0.00017
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
74 3 H 1S 0.00312 -0.01155 0.02217 0.00164 0.00277
75 2S 0.00330 -0.01250 0.02373 0.00112 -0.00352
76 3S 0.00004 0.00045 -0.00647 -0.00157 -0.00991
77 4S 0.00008 -0.00029 0.00037 0.00003 0.00013
78 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
79 5PY 0.00031 -0.00117 0.00224 0.00019 0.00057
80 5PZ 0.00038 -0.00144 0.00279 0.00031 0.00139
81 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
82 6PY 0.00038 -0.00166 0.00321 0.00028 0.00080
83 6PZ 0.00076 -0.00304 0.00606 0.00075 0.00376
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85 7PY 0.00008 -0.00027 -0.00056 -0.00004 0.00032
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87 8D 0 0.00007 -0.00027 0.00041 0.00005 0.00032
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96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6S 0.00064
7 7PX 0.00000 1.00082
8 7PY 0.00000 0.00000 0.97497
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10 8PX 0.00000 -0.13135 0.00000 0.00000 0.27774
11 8PY 0.00000 0.00000 -0.08221 0.00000 0.00000
12 8PZ 0.01094 0.00000 0.00000 -0.09809 0.00000
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14 9PY 0.00000 0.00000 0.03442 0.00000 0.00000
15 9PZ 0.00450 0.00000 0.00000 0.02431 0.00000
16 10PX 0.00000 -0.08588 0.00000 0.00000 0.19324
17 10PY 0.00000 0.00000 -0.02845 0.00000 0.00000
18 10PZ 0.00571 0.00000 0.00000 -0.04646 0.00000
19 11PX 0.00000 -0.00705 0.00000 0.00000 0.01454
20 11PY 0.00000 0.00000 0.00093 0.00000 0.00000
21 11PZ 0.00013 0.00000 0.00000 -0.00110 0.00000
22 12D 0 -0.00041 0.00000 0.00000 0.00613 0.00000
23 12D+1 0.00000 0.00331 0.00000 0.00000 -0.00399
24 12D-1 0.00000 0.00000 0.01730 0.00000 0.00000
25 12D+2 0.00058 0.00000 0.00000 -0.00520 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 -0.00042 0.00000 0.00000 0.00240 0.00000
28 13D+1 0.00000 0.00104 0.00000 0.00000 -0.00409
29 13D-1 0.00000 0.00000 0.01102 0.00000 0.00000
30 13D+2 0.00064 0.00000 0.00000 -0.00531 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 -0.00026 0.00000 0.00000 0.00184 0.00000
33 14D+1 0.00000 0.00113 0.00000 0.00000 -0.00267
34 14D-1 0.00000 0.00000 0.00221 0.00000 0.00000
35 14D+2 0.00015 0.00000 0.00000 -0.00142 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 -0.00003 0.00000 0.00000 0.00018 0.00000
38 15F+1 0.00000 -0.00061 0.00000 0.00000 0.00146
39 15F-1 0.00000 0.00000 -0.00260 0.00000 0.00000
40 15F+2 -0.00032 0.00000 0.00000 0.00243 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00119 0.00000 0.00000 -0.00297
43 15F-3 0.00000 0.00000 0.00173 0.00000 0.00000
44 16F 0 0.00005 0.00000 0.00000 -0.00071 0.00000
45 16F+1 0.00000 -0.00076 0.00000 0.00000 0.00103
46 16F-1 0.00000 0.00000 -0.00155 0.00000 0.00000
47 16F+2 -0.00001 0.00000 0.00000 0.00085 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00149 0.00000 0.00000 -0.00241
50 16F-3 0.00000 0.00000 0.00080 0.00000 0.00000
51 2 H 1S -0.00248 0.00000 -0.02445 0.02108 0.00000
52 2S -0.00422 0.00000 -0.03150 0.03225 0.00000
53 3S -0.00147 0.00000 -0.01540 0.01109 0.00000
54 4S -0.00002 0.00000 -0.00128 0.00027 0.00000
55 5PX 0.00000 -0.00145 0.00000 0.00000 0.00299
56 5PY 0.00018 0.00000 0.00111 -0.00172 0.00000
57 5PZ -0.00006 0.00000 -0.00173 0.00063 0.00000
58 6PX 0.00000 -0.00386 0.00000 0.00000 0.01050
59 6PY 0.00026 0.00000 -0.00149 -0.00054 0.00000
60 6PZ 0.00005 0.00000 0.00013 -0.00045 0.00000
61 7PX 0.00000 -0.00228 0.00000 0.00000 0.00579
62 7PY -0.00016 0.00000 0.00049 0.00168 0.00000
63 7PZ 0.00012 0.00000 0.00067 -0.00119 0.00000
64 8D 0 0.00002 0.00000 -0.00037 -0.00011 0.00000
65 8D+1 0.00000 -0.00049 0.00000 0.00000 0.00091
66 8D-1 0.00004 0.00000 0.00040 -0.00052 0.00000
67 8D+2 0.00005 0.00000 0.00011 -0.00046 0.00000
68 8D-2 0.00000 0.00050 0.00000 0.00000 -0.00099
69 9D 0 0.00002 0.00000 0.00030 0.00043 0.00000
70 9D+1 0.00000 -0.00007 0.00000 0.00000 0.00120
71 9D-1 -0.00011 0.00000 -0.00096 0.00077 0.00000
72 9D+2 -0.00002 0.00000 0.00034 0.00055 0.00000
73 9D-2 0.00000 0.00006 0.00000 0.00000 -0.00132
74 3 H 1S -0.00248 0.00000 0.02445 0.02108 0.00000
75 2S -0.00422 0.00000 0.03150 0.03225 0.00000
76 3S -0.00147 0.00000 0.01540 0.01109 0.00000
77 4S -0.00002 0.00000 0.00128 0.00027 0.00000
78 5PX 0.00000 -0.00145 0.00000 0.00000 0.00299
79 5PY -0.00018 0.00000 0.00111 0.00172 0.00000
80 5PZ -0.00006 0.00000 0.00173 0.00063 0.00000
81 6PX 0.00000 -0.00386 0.00000 0.00000 0.01050
82 6PY -0.00026 0.00000 -0.00149 0.00054 0.00000
83 6PZ 0.00005 0.00000 -0.00013 -0.00045 0.00000
84 7PX 0.00000 -0.00228 0.00000 0.00000 0.00579
85 7PY 0.00016 0.00000 0.00049 -0.00168 0.00000
86 7PZ 0.00012 0.00000 -0.00067 -0.00119 0.00000
87 8D 0 0.00002 0.00000 0.00037 -0.00011 0.00000
88 8D+1 0.00000 -0.00049 0.00000 0.00000 0.00091
89 8D-1 -0.00004 0.00000 0.00040 0.00052 0.00000
90 8D+2 0.00005 0.00000 -0.00011 -0.00046 0.00000
91 8D-2 0.00000 -0.00050 0.00000 0.00000 0.00099
92 9D 0 0.00002 0.00000 -0.00030 0.00043 0.00000
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94 9D-1 0.00011 0.00000 -0.00096 -0.00077 0.00000
95 9D+2 -0.00002 0.00000 -0.00034 0.00055 0.00000
96 9D-2 0.00000 -0.00006 0.00000 0.00000 0.00132
11 12 13 14 15
11 8PY 0.14895
12 8PZ 0.00000 0.18714
13 9PX 0.00000 0.00000 0.05080
14 9PY 0.05886 0.00000 0.00000 0.02808
15 9PZ 0.00000 0.07712 0.00000 0.00000 0.03629
16 10PX 0.00000 0.00000 0.07969 0.00000 0.00000
17 10PY 0.07192 0.00000 0.00000 0.02923 0.00000
18 10PZ 0.00000 0.09757 0.00000 0.00000 0.04045
19 11PX 0.00000 0.00000 0.00596 0.00000 0.00000
20 11PY -0.00156 0.00000 0.00000 -0.00061 0.00000
21 11PZ 0.00000 0.00214 0.00000 0.00000 0.00087
22 12D 0 0.00000 -0.00699 0.00000 0.00000 -0.00272
23 12D+1 0.00000 0.00000 -0.00155 0.00000 0.00000
24 12D-1 -0.02772 0.00000 0.00000 -0.01081 0.00000
25 12D+2 0.00000 0.00991 0.00000 0.00000 0.00410
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 -0.00723 0.00000 0.00000 -0.00309
28 13D+1 0.00000 0.00000 -0.00174 0.00000 0.00000
29 13D-1 -0.02537 0.00000 0.00000 -0.01024 0.00000
30 13D+2 0.00000 0.01106 0.00000 0.00000 0.00463
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 -0.00451 0.00000 0.00000 -0.00188
33 14D+1 0.00000 0.00000 -0.00110 0.00000 0.00000
34 14D-1 -0.00807 0.00000 0.00000 -0.00335 0.00000
35 14D+2 0.00000 0.00255 0.00000 0.00000 0.00102
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 -0.00059 0.00000 0.00000 -0.00026
38 15F+1 0.00000 0.00000 0.00060 0.00000 0.00000
39 15F-1 0.00531 0.00000 0.00000 0.00212 0.00000
40 15F+2 0.00000 -0.00548 0.00000 0.00000 -0.00232
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 -0.00123 0.00000 0.00000
43 15F-3 -0.00377 0.00000 0.00000 -0.00152 0.00000
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96 9D-2 0.00000 0.00000 0.00001 0.00000 0.00000
81 82 83 84 85
81 6PX 0.00040
82 6PY 0.00000 0.00019
83 6PZ 0.00000 0.00006 0.00017
84 7PX 0.00022 0.00000 0.00000 0.00012
85 7PY 0.00000 -0.00008 -0.00008 0.00000 0.00011
86 7PZ 0.00000 -0.00005 -0.00011 0.00000 0.00013
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96
96 9D-2 0.00001
Full Mulliken population analysis:
1 2 3 4 5
1 1 S 1S 2.16207
2 2S -0.15659 2.11303
3 3S -0.00370 -0.05167 0.66558
4 4S -0.00393 0.06951 0.05789 0.02052
5 5S 0.00192 -0.05168 0.36455 0.03334 0.29251
6 6S 0.00001 -0.00024 0.00474 0.00056 0.00862
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
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53 3S 0.00000 0.00010 -0.00619 -0.00090 -0.01348
54 4S 0.00000 -0.00004 0.00024 0.00001 0.00014
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61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
62 7PY 0.00000 -0.00007 -0.00047 -0.00002 0.00029
63 7PZ 0.00000 -0.00001 -0.00083 -0.00007 -0.00012
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66 8D-1 0.00000 -0.00005 0.00024 0.00002 0.00003
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71 9D-1 0.00000 -0.00012 0.00031 0.00008 0.00028
72 9D+2 0.00000 0.00006 -0.00016 -0.00002 -0.00004
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
74 3 H 1S 0.00000 -0.00009 0.00632 0.00014 0.00112
75 2S 0.00006 -0.00175 0.01691 0.00044 -0.00331
76 3S 0.00000 0.00010 -0.00619 -0.00090 -0.01348
77 4S 0.00000 -0.00004 0.00024 0.00001 0.00014
78 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
79 5PY 0.00000 -0.00001 0.00051 0.00002 0.00008
80 5PZ 0.00000 -0.00002 0.00061 0.00003 0.00019
81 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
82 6PY 0.00001 -0.00037 0.00211 0.00015 0.00040
83 6PZ 0.00002 -0.00066 0.00382 0.00038 0.00180
84 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
85 7PY 0.00000 -0.00007 -0.00047 -0.00002 0.00029
86 7PZ 0.00000 -0.00001 -0.00083 -0.00007 -0.00012
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96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6S 0.00128
7 7PX 0.00000 2.00164
8 7PY 0.00000 0.00000 1.94995
9 7PZ 0.00000 0.00000 0.00000 1.96951
10 8PX 0.00000 -0.03970 0.00000 0.00000 0.55549
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17 10PY 0.00000 0.00000 -0.00321 0.00000 0.00000
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51 2 H 1S -0.00084 0.00000 -0.00019 -0.00015 0.00000
52 2S -0.00357 0.00000 -0.00183 -0.00180 0.00000
53 3S -0.00216 0.00000 -0.00050 -0.00034 0.00000
54 4S -0.00003 0.00000 -0.00001 0.00000 0.00000
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00059
56 5PY -0.00001 0.00000 -0.00001 -0.00002 0.00000
57 5PZ 0.00000 0.00000 -0.00002 -0.00001 0.00000
58 6PX 0.00000 -0.00018 0.00000 0.00000 0.00668
59 6PY -0.00005 0.00000 0.00009 -0.00006 0.00000
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61 7PX 0.00000 -0.00012 0.00000 0.00000 0.00475
62 7PY 0.00009 0.00000 0.00001 0.00006 0.00000
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71 9D-1 0.00001 0.00000 0.00005 0.00004 0.00000
72 9D+2 0.00000 0.00000 0.00001 0.00004 0.00000
73 9D-2 0.00000 -0.00001 0.00000 0.00000 0.00108
74 3 H 1S -0.00084 0.00000 -0.00019 -0.00015 0.00000
75 2S -0.00357 0.00000 -0.00183 -0.00180 0.00000
76 3S -0.00216 0.00000 -0.00050 -0.00034 0.00000
77 4S -0.00003 0.00000 -0.00001 0.00000 0.00000
78 5PX 0.00000 0.00000 0.00000 0.00000 0.00059
79 5PY -0.00001 0.00000 -0.00001 -0.00002 0.00000
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82 6PY -0.00005 0.00000 0.00009 -0.00006 0.00000
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84 7PX 0.00000 -0.00012 0.00000 0.00000 0.00475
85 7PY 0.00009 0.00000 0.00001 0.00006 0.00000
86 7PZ 0.00006 0.00000 0.00002 -0.00003 0.00000
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88 8D+1 0.00000 -0.00001 0.00000 0.00000 0.00021
89 8D-1 0.00000 0.00000 -0.00003 -0.00003 0.00000
90 8D+2 0.00000 0.00000 0.00000 -0.00002 0.00000
91 8D-2 0.00000 -0.00001 0.00000 0.00000 0.00023
92 9D 0 0.00000 0.00000 0.00003 0.00003 0.00000
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96 9D-2 0.00000 -0.00001 0.00000 0.00000 0.00108
11 12 13 14 15
11 8PY 0.29790
12 8PZ 0.00000 0.37427
13 9PX 0.00000 0.00000 0.10160
14 9PY 0.08628 0.00000 0.00000 0.05616
15 9PZ 0.00000 0.11305 0.00000 0.00000 0.07258
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52 2S 0.05638 0.05157 0.00000 0.01052 0.01003
53 3S 0.00767 0.01169 0.00000 0.00112 0.00195
54 4S 0.00020 0.00003 0.00000 0.00002 0.00000
55 5PX 0.00000 0.00000 0.00007 0.00000 0.00000
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56 5PY 0.00025
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84 7PX 0.00000 0.00000 0.00009 0.00000 0.00000
85 7PY 0.00000 0.00000 0.00000 -0.00005 0.00000
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61 62 63 64 65
61 7PX 0.00024
62 7PY 0.00000 0.00023
63 7PZ 0.00000 0.00000 0.00031
64 8D 0 0.00000 0.00000 0.00000 0.00001
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74 3 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000
75 2S 0.00000 0.00004 0.00000 0.00003 0.00000
76 3S 0.00000 0.00001 0.00000 0.00001 0.00000
77 4S 0.00000 0.00000 0.00000 0.00000 0.00000
78 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
79 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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81 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
82 6PY 0.00000 0.00001 0.00000 0.00000 0.00000
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71 9D-1 0.00007
72 9D+2 0.00000 0.00000
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74 3 H 1S 0.00000 -0.00003 0.00000 0.06494
75 2S 0.00000 -0.00008 0.00000 0.07001 0.15236
76 3S 0.00000 -0.00001 0.00000 0.00867 0.02899
77 4S 0.00000 0.00000 0.00000 0.00024 0.00093
78 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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83 6PZ 0.00002 0.00000 0.00000 0.00000 0.00000
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85 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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76 3S 0.01035
77 4S 0.00038 0.00006
78 5PX 0.00000 0.00000 0.00006
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83 6PZ 0.00000 0.00000 0.00000 0.00000 0.00015
84 7PX 0.00000 0.00000 0.00002 0.00000 0.00000
85 7PY 0.00000 0.00000 0.00000 -0.00004 0.00000
86 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00005
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96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
81 82 83 84 85
81 6PX 0.00080
82 6PY 0.00000 0.00039
83 6PZ 0.00000 0.00000 0.00034
84 7PX 0.00026 0.00000 0.00000 0.00024
85 7PY 0.00000 -0.00009 0.00000 0.00000 0.00023
86 7PZ 0.00000 0.00000 -0.00013 0.00000 0.00000
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91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 7PZ 0.00031
87 8D 0 0.00000 0.00001
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91 8D-2 0.00001
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96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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Gross orbital populations:
Total Alpha Beta Spin
1 1 S 1S 1.99998 0.99999 0.99999 0.00000
2 2S 1.91621 0.95811 0.95811 0.00000
3 3S 1.08452 0.54226 0.54226 0.00000
4 4S 0.17846 0.08923 0.08923 0.00000
5 5S 0.62415 0.31207 0.31207 0.00000
6 6S 0.00198 0.00099 0.00099 0.00000
7 7PX 1.95796 0.97898 0.97898 0.00000
8 7PY 1.94865 0.97432 0.97432 0.00000
9 7PZ 1.95227 0.97614 0.97614 0.00000
10 8PX 0.99381 0.49691 0.49691 0.00000
11 8PY 0.64133 0.32067 0.32067 0.00000
12 8PZ 0.77005 0.38502 0.38502 0.00000
13 9PX 0.33253 0.16626 0.16626 0.00000
14 9PY 0.22302 0.11151 0.11151 0.00000
15 9PZ 0.26506 0.13253 0.13253 0.00000
16 10PX 0.62241 0.31121 0.31121 0.00000
17 10PY 0.28879 0.14440 0.14440 0.00000
18 10PZ 0.36560 0.18280 0.18280 0.00000
19 11PX 0.02533 0.01267 0.01267 0.00000
20 11PY -0.00319 -0.00160 -0.00160 0.00000
21 11PZ 0.00404 0.00202 0.00202 0.00000
22 12D 0 0.00346 0.00173 0.00173 0.00000
23 12D+1 0.00060 0.00030 0.00030 0.00000
24 12D-1 0.05723 0.02861 0.02861 0.00000
25 12D+2 0.00767 0.00384 0.00384 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00208 0.00104 0.00104 0.00000
28 13D+1 0.00037 0.00018 0.00018 0.00000
29 13D-1 0.02977 0.01488 0.01488 0.00000
30 13D+2 0.00539 0.00269 0.00269 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00154 0.00077 0.00077 0.00000
33 14D+1 0.00034 0.00017 0.00017 0.00000
34 14D-1 0.01308 0.00654 0.00654 0.00000
35 14D+2 0.00094 0.00047 0.00047 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00015 0.00008 0.00008 0.00000
38 15F+1 0.00006 0.00003 0.00003 0.00000
39 15F-1 0.00314 0.00157 0.00157 0.00000
40 15F+2 0.00360 0.00180 0.00180 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00021 0.00010 0.00010 0.00000
43 15F-3 0.00125 0.00062 0.00062 0.00000
44 16F 0 -0.00015 -0.00007 -0.00007 0.00000
45 16F+1 0.00005 0.00003 0.00003 0.00000
46 16F-1 0.00090 0.00045 0.00045 0.00000
47 16F+2 -0.00012 -0.00006 -0.00006 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00020 0.00010 0.00010 0.00000
50 16F-3 0.00030 0.00015 0.00015 0.00000
51 2 H 1S 0.23217 0.11608 0.11608 0.00000
52 2S 0.47347 0.23674 0.23674 0.00000
53 3S 0.06929 0.03465 0.03465 0.00000
54 4S 0.00175 0.00087 0.00087 0.00000
55 5PX 0.00137 0.00068 0.00068 0.00000
56 5PY 0.00324 0.00162 0.00162 0.00000
57 5PZ 0.00325 0.00162 0.00162 0.00000
58 6PX 0.01494 0.00747 0.00747 0.00000
59 6PY 0.00963 0.00481 0.00481 0.00000
60 6PZ 0.00926 0.00463 0.00463 0.00000
61 7PX 0.01237 0.00618 0.00618 0.00000
62 7PY 0.00106 0.00053 0.00053 0.00000
63 7PZ -0.00160 -0.00080 -0.00080 0.00000
64 8D 0 0.00034 0.00017 0.00017 0.00000
65 8D+1 0.00033 0.00017 0.00017 0.00000
66 8D-1 0.00054 0.00027 0.00027 0.00000
67 8D+2 0.00035 0.00018 0.00018 0.00000
68 8D-2 0.00038 0.00019 0.00019 0.00000
69 9D 0 0.00060 0.00030 0.00030 0.00000
70 9D+1 0.00167 0.00084 0.00084 0.00000
71 9D-1 0.00138 0.00069 0.00069 0.00000
72 9D+2 -0.00030 -0.00015 -0.00015 0.00000
73 9D-2 0.00199 0.00100 0.00100 0.00000
74 3 H 1S 0.23217 0.11608 0.11608 0.00000
75 2S 0.47347 0.23674 0.23674 0.00000
76 3S 0.06929 0.03465 0.03465 0.00000
77 4S 0.00175 0.00087 0.00087 0.00000
78 5PX 0.00137 0.00068 0.00068 0.00000
79 5PY 0.00324 0.00162 0.00162 0.00000
80 5PZ 0.00325 0.00162 0.00162 0.00000
81 6PX 0.01494 0.00747 0.00747 0.00000
82 6PY 0.00963 0.00481 0.00481 0.00000
83 6PZ 0.00926 0.00463 0.00463 0.00000
84 7PX 0.01237 0.00618 0.00618 0.00000
85 7PY 0.00106 0.00053 0.00053 0.00000
86 7PZ -0.00160 -0.00080 -0.00080 0.00000
87 8D 0 0.00034 0.00017 0.00017 0.00000
88 8D+1 0.00033 0.00017 0.00017 0.00000
89 8D-1 0.00054 0.00027 0.00027 0.00000
90 8D+2 0.00035 0.00018 0.00018 0.00000
91 8D-2 0.00038 0.00019 0.00019 0.00000
92 9D 0 0.00060 0.00030 0.00030 0.00000
93 9D+1 0.00167 0.00084 0.00084 0.00000
94 9D-1 0.00138 0.00069 0.00069 0.00000
95 9D+2 -0.00030 -0.00015 -0.00015 0.00000
96 9D-2 0.00199 0.00100 0.00100 0.00000
Condensed to atoms (all electrons):
1 2 3
1 S 15.563054 0.380983 0.380983
2 H 0.380983 0.449970 0.006536
3 H 0.380983 0.006536 0.449970
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 -0.325021 0.000000
2 H 0.162510 0.000000
3 H 0.162510 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>= 44.0926
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.0914 Tot= 1.0914
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -16.8522 YY= -12.3190 ZZ= -13.6736
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -2.5706 YY= 1.9626 ZZ= 0.6080
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.3323 XYY= 0.0000
XXY= 0.0000 XXZ= -0.2870 XZZ= 0.0000 YZZ= 0.0000
YYZ= -1.1939 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -25.2290 YYYY= -22.3626 ZZZZ= -24.6080 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -8.4480 XXZZ= -8.6355 YYZZ= -6.5298
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.285956109908D+01 E-N=-9.751163689753D+02 KE= 3.986542736062D+02
Symmetry A1 KE= 3.223438814010D+02
Symmetry A2 KE=-4.650662683225D-20
Symmetry B1 KE= 3.856169412845D+01
Symmetry B2 KE= 3.774869807683D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -91.968025 121.178074
2 (A1)--O -8.969794 18.707159
3 (B2)--O -6.651060 17.568340
4 (A1)--O -6.650293 17.584828
5 (B1)--O -6.649026 17.613667
6 (A1)--O -0.980032 2.034997
7 (B2)--O -0.587799 1.306009
8 (A1)--O -0.500757 1.666884
9 (B1)--O -0.385418 1.667180
10 (A1)--V 0.028709 0.101041
11 (B2)--V 0.049385 0.082696
12 (A1)--V 0.090667 0.156082
13 (B1)--V 0.100292 0.200851
14 (B2)--V 0.108934 0.222891
15 (A1)--V 0.141078 0.487504
16 (B2)--V 0.165686 0.722333
17 (A1)--V 0.206450 0.377580
18 (A1)--V 0.218954 0.447204
19 (A2)--V 0.238417 0.338989
20 (B1)--V 0.241232 0.356335
21 (B2)--V 0.294754 0.466630
22 (A1)--V 0.332653 0.470931
23 (B2)--V 0.340074 0.408523
24 (B1)--V 0.364285 0.492717
25 (A1)--V 0.368207 0.494562
26 (A2)--V 0.369893 0.418459
27 (A1)--V 0.400687 1.025562
28 (B2)--V 0.406496 0.915818
29 (B2)--V 0.540220 0.730600
30 (A1)--V 0.551782 0.906681
31 (B1)--V 0.580715 1.323154
32 (A1)--V 0.609391 1.455648
33 (A1)--V 0.689416 1.053685
34 (A2)--V 0.693217 1.126170
35 (B1)--V 0.707217 1.120924
36 (B1)--V 0.785681 0.892418
37 (B2)--V 0.815610 1.308007
38 (A1)--V 0.828816 1.192242
39 (B2)--V 0.850348 1.262934
40 (B2)--V 0.874404 1.191724
41 (A2)--V 0.882689 1.082515
42 (A1)--V 0.894365 1.158326
43 (B1)--V 0.915767 1.101696
44 (A1)--V 0.951755 1.330903
45 (A1)--V 0.987860 1.740241
46 (B2)--V 0.999013 1.141406
47 (A2)--V 1.053642 1.121736
48 (B1)--V 1.074771 1.160992
49 (B2)--V 1.083488 1.261204
50 (A1)--V 1.106952 1.302300
51 (A2)--V 1.125663 1.209939
52 (B1)--V 1.160088 1.248774
53 (A1)--V 1.196640 1.321843
54 (B2)--V 1.271001 1.376908
55 (B2)--V 1.337446 1.867986
56 (A1)--V 1.579875 2.899035
57 (B2)--V 1.608031 1.931796
58 (B1)--V 1.610712 2.337830
59 (A2)--V 1.654680 1.946758
60 (A1)--V 1.699380 2.199248
61 (A1)--V 1.771849 3.351593
62 (B2)--V 1.809213 2.685076
63 (A2)--V 2.051128 3.327994
64 (B1)--V 2.058091 3.420152
65 (A1)--V 2.086667 3.433248
66 (A1)--V 2.195755 3.512246
67 (B2)--V 2.260464 3.527269
68 (B1)--V 2.352062 3.350285
69 (B1)--V 2.371340 3.984027
70 (A1)--V 2.418072 3.886269
71 (B2)--V 2.432744 3.256636
72 (A2)--V 2.548571 3.194929
73 (B2)--V 2.597836 4.108002
74 (A1)--V 2.625344 3.617809
75 (B1)--V 2.684668 6.351742
76 (A1)--V 2.843627 6.231080
77 (B2)--V 3.075744 5.220049
78 (A1)--V 3.443666 5.618648
79 (B2)--V 3.538224 7.152806
80 (A2)--V 3.876061 4.187753
81 (A1)--V 3.946085 4.388535
82 (B2)--V 3.964228 4.368269
83 (B1)--V 4.000686 4.336615
84 (B2)--V 4.219743 4.648354
85 (B1)--V 4.318301 4.807874
86 (A2)--V 4.340098 4.764435
87 (A1)--V 4.403312 5.062521
88 (B1)--V 4.439065 5.043777
89 (A2)--V 4.520582 5.142701
90 (B2)--V 4.556052 5.160906
91 (A1)--V 4.601602 5.648681
92 (A1)--V 4.712078 5.545585
93 (B2)--V 4.864472 5.724112
94 (A1)--V 4.958454 7.247079
95 (B2)--V 5.487453 6.443938
96 (A1)--V 7.656220 14.201524
Total kinetic energy from orbitals= 3.986542736062D+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 Fri Apr 5 06:21:27 2019, MaxMem= 13421772800 cpu: 6.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\H2S1\LOOS\05-Apr-2019
\0\\#p ROCCSD(T) aug-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-G09RevD.01\State=1-A1\HF=-398.7136901\MP2=-398.9087341\MP3=-398.
931614\PUHF=-398.7136901\PMP2-0=-398.9087341\MP4SDQ=-398.9324921\CCSD=
-398.9322513\CCSD(T)=-398.9408205\RMSD=2.344e-09\PG=C02V [C2(S1),SGV(H
2)]\\@
FIREWORKS ENDED
AND SPECTATORS GONE AWAY....
AH, HOW VAST AND DARK
SHIKI
Job cpu time: 0 days 2 hours 4 minutes 52.5 seconds.
File lengths (MBytes): RWF= 104 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Fri Apr 5 06:21:27 2019.
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