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srDFT_G2/G09/Large_core/Molecules/avtz/PH2.out
Pierre-Francois Loos 2d8a5b1ed5 aug
2019-04-05 09:54:06 +02:00

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Entering Gaussian System, Link 0=g09
Input=PH2.inp
Output=PH2.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-133674.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 133675.
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 09:16:04 2019, MaxMem= 13421772800 cpu: 1.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
P
X 1 1.
H 1 R 2 A
H 1 R 2 A 3 180. 0
Variables:
R 1.42692
A 45.79312
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= 31 1 1
AtmWgt= 30.9737634 1.0078250 1.0078250
NucSpn= 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000
NMagM= 1.1316000 2.7928460 2.7928460
AtZNuc= 15.0000000 1.0000000 1.0000000
Leave Link 101 at Fri Apr 5 09:16:04 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 15 0 0.000000 0.000000 0.000000
2 1 0 1.022856 0.000000 0.994923
3 1 0 -1.022856 0.000000 0.994923
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 P 0.000000
2 H 1.426922 0.000000
3 H 1.426922 2.045712 0.000000
Stoichiometry H2P(2)
Framework group C2V[C2(P),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 15 0 0.000000 0.000000 0.117050
2 1 0 0.000000 1.022856 -0.877873
3 1 0 0.000000 -1.022856 -0.877873
---------------------------------------------------------------------
Rotational constants (GHZ): 269.7763343 239.6476930 126.9105356
Leave Link 202 at Fri Apr 5 09:16:04 2019, MaxMem= 13421772800 cpu: 0.2
(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: 12 primitive shells out of 86 were deleted.
AO basis set (Overlap normalization):
Atom P1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.221191969699
0.3124000000D+06 0.5764091004D-04
0.4680000000D+05 0.4478410293D-03
0.1065000000D+05 0.2346978532D-02
0.3018000000D+04 0.9772573146D-02
0.9868000000D+03 0.3411096726D-01
0.3574000000D+03 0.1000955474D+00
0.1396000000D+03 0.2340950740D+00
0.5763000000D+02 0.3818858240D+00
0.2460000000D+02 0.3174111914D+00
0.1012000000D+02 0.7089576183D-01
0.1805000000D+01 0.4038263680D-02
Atom P1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.221191969699
0.3018000000D+04 -0.1081317431D-04
0.9868000000D+03 -0.2023738393D-03
0.3574000000D+03 -0.1662574110D-02
0.1396000000D+03 -0.1076395590D-01
0.5763000000D+02 -0.4608972279D-01
0.2460000000D+02 -0.1034635888D+00
0.1012000000D+02 0.5591776592D-01
0.4283000000D+01 0.5310306353D+00
0.1805000000D+01 0.5202543715D+00
Atom P1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.221191969699
0.3018000000D+04 -0.1892550663D-05
0.9868000000D+03 0.5428187278D-05
0.1396000000D+03 0.2660144015D-03
0.5763000000D+02 0.9877977341D-03
0.2460000000D+02 0.4720659090D-02
0.1012000000D+02 -0.3298171869D-02
0.4283000000D+01 -0.7260629942D-01
0.1805000000D+01 -0.3366220404D+00
0.2782000000D+00 0.1153296401D+01
Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.221191969699
0.6158000000D+00 0.1000000000D+01
Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.221191969699
0.1055000000D+00 0.1000000000D+01
Atom P1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.221191969699
0.4090000000D-01 0.1000000000D+01
Atom P1 Shell 7 P 6 bf 7 - 9 0.000000000000 0.000000000000 0.221191969699
0.5049000000D+03 0.2432259834D-02
0.1194000000D+03 0.1929407536D-01
0.3796000000D+02 0.8841910987D-01
0.1395000000D+02 0.2545303458D+00
0.5457000000D+01 0.4398877607D+00
0.2177000000D+01 0.3832874854D+00
Atom P1 Shell 8 P 6 bf 10 - 12 0.000000000000 0.000000000000 0.221191969699
0.1194000000D+03 -0.9580976701D-04
0.3796000000D+02 -0.7898985479D-03
0.1395000000D+02 -0.6425118319D-02
0.5457000000D+01 -0.1491216401D-01
0.2177000000D+01 -0.3173538774D-01
0.2877000000D+00 0.1011555363D+01
Atom P1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.221191969699
0.8010000000D+00 0.1000000000D+01
Atom P1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.221191969699
0.9714000000D-01 0.1000000000D+01
Atom P1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.221191969699
0.3070000000D-01 0.1000000000D+01
Atom P1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.221191969699
0.2160000000D+00 0.1000000000D+01
Atom P1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.221191969699
0.6520000000D+00 0.1000000000D+01
Atom P1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.221191969699
0.7750000000D-01 0.1000000000D+01
Atom P1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.221191969699
0.4520000000D+00 0.1000000000D+01
Atom P1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.221191969699
0.1650000000D+00 0.1000000000D+01
Atom H2 Shell 17 S 3 bf 51 - 51 0.000000000000 1.932917291972 -1.658939772743
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 1.932917291972 -1.658939772743
0.3258000000D+00 0.1000000000D+01
Atom H2 Shell 19 S 1 bf 53 - 53 0.000000000000 1.932917291972 -1.658939772743
0.1027000000D+00 0.1000000000D+01
Atom H2 Shell 20 S 1 bf 54 - 54 0.000000000000 1.932917291972 -1.658939772743
0.2526000000D-01 0.1000000000D+01
Atom H2 Shell 21 P 1 bf 55 - 57 0.000000000000 1.932917291972 -1.658939772743
0.1407000000D+01 0.1000000000D+01
Atom H2 Shell 22 P 1 bf 58 - 60 0.000000000000 1.932917291972 -1.658939772743
0.3880000000D+00 0.1000000000D+01
Atom H2 Shell 23 P 1 bf 61 - 63 0.000000000000 1.932917291972 -1.658939772743
0.1020000000D+00 0.1000000000D+01
Atom H2 Shell 24 D 1 bf 64 - 68 0.000000000000 1.932917291972 -1.658939772743
0.1057000000D+01 0.1000000000D+01
Atom H2 Shell 25 D 1 bf 69 - 73 0.000000000000 1.932917291972 -1.658939772743
0.2470000000D+00 0.1000000000D+01
Atom H3 Shell 26 S 3 bf 74 - 74 0.000000000000 -1.932917291972 -1.658939772743
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 -1.932917291972 -1.658939772743
0.3258000000D+00 0.1000000000D+01
Atom H3 Shell 28 S 1 bf 76 - 76 0.000000000000 -1.932917291972 -1.658939772743
0.1027000000D+00 0.1000000000D+01
Atom H3 Shell 29 S 1 bf 77 - 77 0.000000000000 -1.932917291972 -1.658939772743
0.2526000000D-01 0.1000000000D+01
Atom H3 Shell 30 P 1 bf 78 - 80 0.000000000000 -1.932917291972 -1.658939772743
0.1407000000D+01 0.1000000000D+01
Atom H3 Shell 31 P 1 bf 81 - 83 0.000000000000 -1.932917291972 -1.658939772743
0.3880000000D+00 0.1000000000D+01
Atom H3 Shell 32 P 1 bf 84 - 86 0.000000000000 -1.932917291972 -1.658939772743
0.1020000000D+00 0.1000000000D+01
Atom H3 Shell 33 D 1 bf 87 - 91 0.000000000000 -1.932917291972 -1.658939772743
0.1057000000D+01 0.1000000000D+01
Atom H3 Shell 34 D 1 bf 92 - 96 0.000000000000 -1.932917291972 -1.658939772743
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, 169 primitive gaussians, 109 cartesian basis functions
9 alpha electrons 8 beta electrons
nuclear repulsion energy 11.3842458882 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 09:16:04 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= 3.32D-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 09:16:05 2019, MaxMem= 13421772800 cpu: 4.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Apr 5 09:16:05 2019, MaxMem= 13421772800 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.53D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -341.552825278732
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
Virtual (B2) (A1) (B2) (A1) (A1) (B1) (A1) (A2) (B1) (B2)
(A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1)
(B1) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (B2)
(A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B1)
(A1) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (A2) (B1)
(A1) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (B1)
(A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2)
(A2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (A1)
(A2) (B2) (A1) (B2) (A1) (B2) (A1)
The electronic state of the initial guess is 2-B1.
Leave Link 401 at Fri Apr 5 09:16:05 2019, MaxMem= 13421772800 cpu: 5.1
(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= -341.857305211149
DIIS: error= 3.55D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -341.857305211149 IErMin= 1 ErrMin= 3.55D-02
ErrMax= 3.55D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-02 BMatP= 9.47D-02
IDIUse=3 WtCom= 6.45D-01 WtEn= 3.55D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.188 Goal= None Shift= 0.000
GapD= 0.188 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=2.74D-03 MaxDP=7.75D-02 OVMax= 5.67D-02
Cycle 2 Pass 1 IDiag 1:
E= -341.868938005243 Delta-E= -0.011632794094 Rises=F Damp=T
DIIS: error= 1.75D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -341.868938005243 IErMin= 2 ErrMin= 1.75D-02
ErrMax= 1.75D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-02 BMatP= 9.47D-02
IDIUse=3 WtCom= 8.25D-01 WtEn= 1.75D-01
Coeff-Com: -0.963D+00 0.196D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.794D+00 0.179D+01
Gap= 0.134 Goal= None Shift= 0.000
RMSDP=1.62D-03 MaxDP=3.72D-02 DE=-1.16D-02 OVMax= 4.12D-02
Cycle 3 Pass 1 IDiag 1:
E= -341.881246742257 Delta-E= -0.012308737014 Rises=F Damp=F
DIIS: error= 4.33D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -341.881246742257 IErMin= 3 ErrMin= 4.33D-03
ErrMax= 4.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-04 BMatP= 2.34D-02
IDIUse=3 WtCom= 9.57D-01 WtEn= 4.33D-02
Coeff-Com: -0.294D+00 0.576D+00 0.718D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.281D+00 0.551D+00 0.730D+00
Gap= 0.137 Goal= None Shift= 0.000
RMSDP=4.08D-04 MaxDP=2.51D-02 DE=-1.23D-02 OVMax= 3.35D-02
Cycle 4 Pass 1 IDiag 1:
E= -341.881768806338 Delta-E= -0.000522064080 Rises=F Damp=F
DIIS: error= 1.29D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -341.881768806338 IErMin= 4 ErrMin= 1.29D-03
ErrMax= 1.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-05 BMatP= 2.31D-04
IDIUse=3 WtCom= 9.87D-01 WtEn= 1.29D-02
Coeff-Com: -0.675D-02 0.826D-02-0.108D+00 0.111D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.667D-02 0.815D-02-0.107D+00 0.111D+01
Gap= 0.136 Goal= None Shift= 0.000
RMSDP=1.01D-04 MaxDP=4.36D-03 DE=-5.22D-04 OVMax= 8.73D-03
Cycle 5 Pass 1 IDiag 1:
E= -341.881815497735 Delta-E= -0.000046691397 Rises=F Damp=F
DIIS: error= 3.93D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -341.881815497735 IErMin= 5 ErrMin= 3.93D-04
ErrMax= 3.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-06 BMatP= 2.13D-05
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.93D-03
Coeff-Com: 0.565D-03-0.183D-02-0.714D-01 0.107D+00 0.965D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.563D-03-0.182D-02-0.711D-01 0.107D+00 0.966D+00
Gap= 0.136 Goal= None Shift= 0.000
RMSDP=5.08D-05 MaxDP=2.95D-03 DE=-4.67D-05 OVMax= 4.20D-03
Cycle 6 Pass 1 IDiag 1:
E= -341.881822527801 Delta-E= -0.000007030067 Rises=F Damp=F
DIIS: error= 1.12D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -341.881822527801 IErMin= 6 ErrMin= 1.12D-04
ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-07 BMatP= 2.82D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03
Coeff-Com: -0.550D-03 0.171D-02 0.826D-02-0.965D-01 0.338D-01 0.105D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.549D-03 0.170D-02 0.825D-02-0.964D-01 0.338D-01 0.105D+01
Gap= 0.136 Goal= None Shift= 0.000
RMSDP=1.38D-05 MaxDP=7.24D-04 DE=-7.03D-06 OVMax= 1.12D-03
Cycle 7 Pass 1 IDiag 1:
E= -341.881823213687 Delta-E= -0.000000685886 Rises=F Damp=F
DIIS: error= 2.34D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -341.881823213687 IErMin= 7 ErrMin= 2.34D-05
ErrMax= 2.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 2.42D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.941D-03-0.184D-02-0.694D-03 0.435D-02-0.517D-01-0.259D-01
Coeff-Com: 0.107D+01
Coeff: 0.941D-03-0.184D-02-0.694D-03 0.435D-02-0.517D-01-0.259D-01
Coeff: 0.107D+01
Gap= 0.136 Goal= None Shift= 0.000
RMSDP=2.93D-06 MaxDP=1.55D-04 DE=-6.86D-07 OVMax= 2.18D-04
Cycle 8 Pass 1 IDiag 1:
E= -341.881823249086 Delta-E= -0.000000035399 Rises=F Damp=F
DIIS: error= 5.48D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -341.881823249086 IErMin= 8 ErrMin= 5.48D-06
ErrMax= 5.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-10 BMatP= 1.04D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.352D-04 0.891D-05 0.446D-03 0.432D-02-0.182D-02-0.424D-01
Coeff-Com: -0.313D-01 0.107D+01
Coeff: -0.352D-04 0.891D-05 0.446D-03 0.432D-02-0.182D-02-0.424D-01
Coeff: -0.313D-01 0.107D+01
Gap= 0.136 Goal= None Shift= 0.000
RMSDP=6.22D-07 MaxDP=3.76D-05 DE=-3.54D-08 OVMax= 3.97D-05
Cycle 9 Pass 1 IDiag 1:
E= -341.881823250703 Delta-E= -0.000000001617 Rises=F Damp=F
DIIS: error= 1.50D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -341.881823250703 IErMin= 9 ErrMin= 1.50D-06
ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-11 BMatP= 5.79D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.241D-04-0.385D-04-0.165D-03-0.397D-03 0.321D-02 0.592D-02
Coeff-Com: -0.623D-01-0.992D-01 0.115D+01
Coeff: 0.241D-04-0.385D-04-0.165D-03-0.397D-03 0.321D-02 0.592D-02
Coeff: -0.623D-01-0.992D-01 0.115D+01
Gap= 0.136 Goal= None Shift= 0.000
RMSDP=1.17D-07 MaxDP=4.95D-06 DE=-1.62D-09 OVMax= 7.45D-06
Cycle 10 Pass 1 IDiag 1:
E= -341.881823250799 Delta-E= -0.000000000096 Rises=F Damp=F
DIIS: error= 2.09D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -341.881823250799 IErMin=10 ErrMin= 2.09D-07
ErrMax= 2.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.99D-13 BMatP= 2.78D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.113D-04-0.215D-04 0.140D-04-0.128D-03-0.352D-03 0.112D-02
Coeff-Com: 0.984D-02-0.367D-01-0.120D+00 0.115D+01
Coeff: 0.113D-04-0.215D-04 0.140D-04-0.128D-03-0.352D-03 0.112D-02
Coeff: 0.984D-02-0.367D-01-0.120D+00 0.115D+01
Gap= 0.136 Goal= None Shift= 0.000
RMSDP=2.16D-08 MaxDP=7.16D-07 DE=-9.56D-11 OVMax= 1.34D-06
Cycle 11 Pass 1 IDiag 1:
E= -341.881823250801 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 6.09D-08 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -341.881823250801 IErMin=11 ErrMin= 6.09D-08
ErrMax= 6.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-14 BMatP= 9.99D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.182D-05-0.394D-05 0.974D-05 0.255D-04-0.103D-03-0.176D-03
Coeff-Com: 0.166D-02 0.275D-02-0.273D-01-0.662D-01 0.109D+01
Coeff: 0.182D-05-0.394D-05 0.974D-05 0.255D-04-0.103D-03-0.176D-03
Coeff: 0.166D-02 0.275D-02-0.273D-01-0.662D-01 0.109D+01
Gap= 0.136 Goal= None Shift= 0.000
RMSDP=8.38D-09 MaxDP=5.71D-07 DE=-2.27D-12 OVMax= 4.12D-07
SCF Done: E(ROHF) = -341.881823251 A.U. after 11 cycles
NFock= 11 Conv=0.84D-08 -V/T= 2.0001
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 3.418327352573D+02 PE=-8.372137388178D+02 EE= 1.421149344215D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Fri Apr 5 09:16:06 2019, MaxMem= 13421772800 cpu: 25.0
(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>= 0.5000 <S**2>= 0.7500 S= 0.5000
ExpMin= 2.53D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 5.18D-04
Largest core mixing into a valence orbital is 1.48D-04
Largest valence mixing into a core orbital is 5.42D-04
Largest core mixing into a valence orbital is 1.55D-04
Range of M.O.s used for correlation: 6 96
NBasis= 96 NAE= 9 NBE= 8 NFC= 5 NFV= 0
NROrb= 91 NOA= 4 NOB= 3 NVA= 87 NVB= 88
**** Warning!!: The largest alpha MO coefficient is 0.18186279D+02
**** Warning!!: The largest beta MO coefficient is 0.18670526D+02
Singles contribution to E2= -0.3004489267D-02
Leave Link 801 at Fri Apr 5 09:16:07 2019, MaxMem= 13421772800 cpu: 10.0
(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= 13421330928
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= 3 LenV= 13421330928
LASXX= 282662 LTotXX= 282662 LenRXX= 551878
LTotAB= 269216 MaxLAS= 1125579 LenRXY= 0
NonZer= 834540 LenScr= 1769472 LnRSAI= 1125579
LnScr1= 2162688 LExtra= 0 Total= 5609617
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
JobTyp=2 Pass 1: I= 1 to 3.
(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 = 0.9003479520D-02 E2= -0.1769657809D-01
alpha-beta T2 = 0.5115807167D-01 E2= -0.1188549781D+00
beta-beta T2 = 0.3369588757D-02 E2= -0.7010277350D-02
ANorm= 0.1032578771D+01
E2 = -0.1465663228D+00 EUMP2 = -0.34202838957363D+03
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.34188182325D+03 E(PMP2)= -0.34202838957D+03
Leave Link 804 at Fri Apr 5 09:16:07 2019, MaxMem= 13421772800 cpu: 15.6
(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= 34
NAB= 12 NAA= 6 NBB= 3.
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
MP4(R+Q)= 0.26886284D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 3.8449469D-02 conv= 1.00D-05.
RLE energy= -0.1425303698
E3= -0.22774162D-01 EROMP3= -0.34205116374D+03
E4(SDQ)= -0.25377341D-02 ROMP4(SDQ)= -0.34205370147D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.14241258 E(Corr)= -342.02423583
NORM(A)= 0.10304365D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 2.0983080D-01 conv= 1.00D-05.
RLE energy= -0.1475697427
DE(Corr)= -0.16465148 E(CORR)= -342.04647473 Delta=-2.22D-02
NORM(A)= 0.10329188D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.7530639D-01 conv= 1.00D-05.
RLE energy= -0.1601980413
DE(Corr)= -0.16581864 E(CORR)= -342.04764189 Delta=-1.17D-03
NORM(A)= 0.10403212D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 8.5975974D-02 conv= 1.00D-05.
RLE energy= -0.1721393687
DE(Corr)= -0.16894302 E(CORR)= -342.05076627 Delta=-3.12D-03
NORM(A)= 0.10488854D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 4.8817707D-03 conv= 1.00D-05.
RLE energy= -0.1718181277
DE(Corr)= -0.17197598 E(CORR)= -342.05379923 Delta=-3.03D-03
NORM(A)= 0.10487396D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.6537495D-03 conv= 1.00D-05.
RLE energy= -0.1719391937
DE(Corr)= -0.17190665 E(CORR)= -342.05372990 Delta= 6.93D-05
NORM(A)= 0.10488547D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 4.6499530D-04 conv= 1.00D-05.
RLE energy= -0.1719420690
DE(Corr)= -0.17193956 E(CORR)= -342.05376281 Delta=-3.29D-05
NORM(A)= 0.10488601D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.6826719D-04 conv= 1.00D-05.
RLE energy= -0.1719397171
DE(Corr)= -0.17194059 E(CORR)= -342.05376384 Delta=-1.03D-06
NORM(A)= 0.10488569D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 6.6745035D-05 conv= 1.00D-05.
RLE energy= -0.1719393131
DE(Corr)= -0.17193954 E(CORR)= -342.05376279 Delta= 1.04D-06
NORM(A)= 0.10488565D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 2.8102661D-05 conv= 1.00D-05.
RLE energy= -0.1719397207
DE(Corr)= -0.17193954 E(CORR)= -342.05376279 Delta=-3.73D-10
NORM(A)= 0.10488569D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 8.1422146D-06 conv= 1.00D-05.
RLE energy= -0.1719397540
DE(Corr)= -0.17193970 E(CORR)= -342.05376295 Delta=-1.58D-07
NORM(A)= 0.10488570D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 2.9447154D-06 conv= 1.00D-05.
RLE energy= -0.1719397700
DE(Corr)= -0.17193976 E(CORR)= -342.05376301 Delta=-5.82D-08
NORM(A)= 0.10488570D+01
CI/CC converged in 12 iterations to DelEn=-5.82D-08 Conv= 1.00D-07 ErrA1= 2.94D-06 Conv= 1.00D-05
Largest amplitude= 3.60D-02
Time for triples= 6179.92 seconds.
T4(CCSD)= -0.61611615D-02
T5(CCSD)= 0.48361105D-04
CCSD(T)= -0.34205987581D+03
Discarding MO integrals.
Leave Link 913 at Fri Apr 5 09:20:51 2019, MaxMem= 13421772800 cpu: 6531.1
(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) (A1) (A2) (B1) (B2) (A1) (B1)
(A1) (B2) (A1) (A2) (A1) (B1) (B1) (B2) (A1) (B2)
(A1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A2) (B1)
(A1) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (A2) (B1)
(A1) (A1) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (B1)
(A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2)
(A2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (A2)
(A1) (B2) (A1) (B2) (A1) (B2) (A1)
The electronic state is 2-B1.
Alpha occ. eigenvalues -- -79.96151 -7.50357 -5.40738 -5.39379 -5.39306
Alpha occ. eigenvalues -- -0.85176 -0.52670 -0.43603 -0.36554
Alpha virt. eigenvalues -- 0.02977 0.05344 0.08128 0.08535 0.09107
Alpha virt. eigenvalues -- 0.13921 0.16520 0.16810 0.19653 0.19925
Alpha virt. eigenvalues -- 0.19935 0.27928 0.30237 0.31470 0.31746
Alpha virt. eigenvalues -- 0.33183 0.33344 0.35603 0.35943 0.51118
Alpha virt. eigenvalues -- 0.51822 0.53723 0.55051 0.56166 0.56796
Alpha virt. eigenvalues -- 0.57291 0.64599 0.69375 0.69581 0.73761
Alpha virt. eigenvalues -- 0.75351 0.75561 0.76263 0.76573 0.86488
Alpha virt. eigenvalues -- 0.94407 0.96140 0.99797 1.01206 1.01329
Alpha virt. eigenvalues -- 1.02086 1.07648 1.08736 1.12195 1.21549
Alpha virt. eigenvalues -- 1.23858 1.41493 1.50401 1.50487 1.51271
Alpha virt. eigenvalues -- 1.56490 1.61331 1.65177 1.66825 1.67485
Alpha virt. eigenvalues -- 1.70179 1.87299 1.87532 1.88398 1.98562
Alpha virt. eigenvalues -- 2.09081 2.12906 2.18687 2.30555 2.35210
Alpha virt. eigenvalues -- 2.53033 2.69367 2.88908 3.32456 3.46561
Alpha virt. eigenvalues -- 3.89881 3.94830 3.96915 4.02734 4.14694
Alpha virt. eigenvalues -- 4.21359 4.23663 4.41508 4.41893 4.46485
Alpha virt. eigenvalues -- 4.46818 4.48857 4.56516 4.73829 4.74447
Alpha virt. eigenvalues -- 5.24240 6.66104
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
Eigenvalues -- -79.96151 -7.50357 -5.40738 -5.39379 -5.39306
1 1 P 1S 1.00103 -0.27256 0.00000 -0.00162 0.00000
2 2S -0.00326 0.99331 0.00000 0.00721 0.00000
3 3S 0.00063 -0.01059 0.00000 -0.00016 0.00000
4 4S -0.00095 0.06220 0.00000 -0.00234 0.00000
5 5S -0.00059 0.00589 0.00000 0.00282 0.00000
6 6S -0.00002 -0.00035 0.00000 -0.00050 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 0.96046
8 7PY 0.00000 0.00000 0.96056 0.00000 0.00000
9 7PZ -0.00009 -0.00472 0.00000 0.96127 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 -0.00551
11 8PY 0.00000 0.00000 -0.00562 0.00000 0.00000
12 8PZ -0.00014 0.00179 0.00000 -0.00491 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.07838
14 9PY 0.00000 0.00000 0.07837 0.00000 0.00000
15 9PZ 0.00008 -0.00189 0.00000 0.07676 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00160
17 10PY 0.00000 0.00000 -0.00065 0.00000 0.00000
18 10PZ 0.00021 -0.00145 0.00000 0.00025 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 -0.00057
20 11PY 0.00000 0.00000 -0.00052 0.00000 0.00000
21 11PZ 0.00000 0.00008 0.00000 -0.00016 0.00000
22 12D 0 0.00003 -0.00018 0.00000 0.00210 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00185
24 12D-1 0.00000 0.00000 0.00298 0.00000 0.00000
25 12D+2 0.00000 0.00019 0.00000 -0.00003 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 -0.00031 0.00000 -0.00110 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 -0.00089
29 13D-1 0.00000 0.00000 -0.00135 0.00000 0.00000
30 13D+2 0.00000 0.00011 0.00000 0.00012 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 -0.00003 0.00012 0.00000 -0.00034 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 -0.00021
34 14D-1 0.00000 0.00000 0.00037 0.00000 0.00000
35 14D+2 0.00003 -0.00018 0.00000 -0.00013 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00005 0.00000 -0.00032 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 -0.00023
39 15F-1 0.00000 0.00000 0.00003 0.00000 0.00000
40 15F+2 0.00001 -0.00006 0.00000 -0.00014 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 0.00020
43 15F-3 0.00000 0.00000 0.00008 0.00000 0.00000
44 16F 0 -0.00001 0.00001 0.00000 -0.00009 0.00000
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52 2S -0.00006 0.00129 0.00276 -0.00161 0.00000
53 3S 0.00024 -0.00184 0.00078 -0.00036 0.00000
54 4S 0.00000 0.00008 0.00046 0.00007 0.00000
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59 6PY 0.00004 -0.00053 -0.00007 0.00075 0.00000
60 6PZ -0.00002 0.00033 0.00052 0.00027 0.00000
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00042
62 7PY -0.00004 0.00042 0.00016 0.00015 0.00000
63 7PZ 0.00004 -0.00040 0.00009 0.00003 0.00000
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66 8D-1 -0.00001 -0.00004 0.00023 -0.00013 0.00000
67 8D+2 0.00000 -0.00005 0.00010 -0.00008 0.00000
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74 3 H 1S 0.00000 0.00016 -0.00043 -0.00039 0.00000
75 2S -0.00006 0.00129 -0.00276 -0.00161 0.00000
76 3S 0.00024 -0.00184 -0.00078 -0.00036 0.00000
77 4S 0.00000 0.00008 -0.00046 0.00007 0.00000
78 5PX 0.00000 0.00000 0.00000 0.00000 -0.00008
79 5PY 0.00000 0.00001 -0.00001 0.00006 0.00000
80 5PZ 0.00000 0.00003 0.00002 -0.00003 0.00000
81 6PX 0.00000 0.00000 0.00000 0.00000 0.00090
82 6PY -0.00004 0.00053 -0.00007 -0.00075 0.00000
83 6PZ -0.00002 0.00033 -0.00052 0.00027 0.00000
84 7PX 0.00000 0.00000 0.00000 0.00000 0.00042
85 7PY 0.00004 -0.00042 0.00016 -0.00015 0.00000
86 7PZ 0.00004 -0.00040 -0.00009 0.00003 0.00000
87 8D 0 0.00000 -0.00002 0.00007 -0.00002 0.00000
88 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00005
89 8D-1 0.00001 0.00004 0.00023 0.00013 0.00000
90 8D+2 0.00000 -0.00005 -0.00010 -0.00008 0.00000
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92 9D 0 0.00000 -0.00008 -0.00015 0.00044 0.00000
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96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00062
6 7 8 9 10
(A1)--O (B2)--O (A1)--O (B1)--O (A1)--V
Eigenvalues -- -0.85176 -0.52670 -0.43603 -0.36554 0.02977
1 1 P 1S 0.06332 0.00000 0.03270 0.00000 0.01046
2 2S -0.24099 0.00000 -0.12817 0.00000 -0.04562
3 3S 0.49914 0.00000 0.27562 0.00000 0.07818
4 4S 0.05348 0.00000 0.04075 0.00000 -0.00836
5 5S 0.25653 0.00000 0.30132 0.00000 1.81843
6 6S -0.02166 0.00000 0.03495 0.00000 3.32046
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8 7PY 0.00000 -0.16339 0.00000 0.00000 0.00000
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12 8PZ -0.08401 0.00000 0.40838 0.00000 -0.09664
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20 11PY 0.00000 -0.00837 0.00000 0.00000 0.00000
21 11PZ 0.00490 0.00000 0.01091 0.00000 -0.77158
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25 12D+2 -0.01044 0.00000 0.02731 0.00000 -0.06287
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 13D+1 0.00000 0.00000 0.00000 -0.00682 0.00000
29 13D-1 0.00000 -0.07200 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 -0.00028 0.00000 -0.01154 0.00000 0.19182
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35 14D+2 0.00340 0.00000 0.00659 0.00000 -0.20060
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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43 15F-3 0.00000 -0.00794 0.00000 0.00000 0.00000
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50 16F-3 0.00000 -0.00092 0.00000 0.00000 0.00000
51 2 H 1S 0.09063 0.13490 -0.08128 0.00000 0.00204
52 2S 0.13896 0.20811 -0.14413 0.00000 -0.03479
53 3S 0.03897 0.11092 -0.08913 0.00000 -1.59566
54 4S 0.00447 0.01221 -0.00348 0.00000 -1.64231
55 5PX 0.00000 0.00000 0.00000 0.00475 0.00000
56 5PY -0.00650 -0.00439 0.00458 0.00000 -0.00476
57 5PZ 0.00551 0.00711 -0.00076 0.00000 0.00419
58 6PX 0.00000 0.00000 0.00000 0.01632 0.00000
59 6PY -0.00983 0.00337 0.00645 0.00000 0.03275
60 6PZ 0.00891 0.00615 0.00439 0.00000 -0.03195
61 7PX 0.00000 0.00000 0.00000 0.00069 0.00000
62 7PY 0.00304 -0.00178 -0.00408 0.00000 0.37459
63 7PZ -0.00259 -0.00227 -0.00127 0.00000 -0.27620
64 8D 0 0.00032 0.00121 0.00073 0.00000 -0.00053
65 8D+1 0.00000 0.00000 0.00000 0.00140 0.00000
66 8D-1 -0.00250 -0.00077 0.00111 0.00000 0.00032
67 8D+2 -0.00143 0.00043 0.00128 0.00000 0.00046
68 8D-2 0.00000 0.00000 0.00000 -0.00149 0.00000
69 9D 0 -0.00021 -0.00037 0.00110 0.00000 -0.00341
70 9D+1 0.00000 0.00000 0.00000 0.00135 0.00000
71 9D-1 0.00183 0.00367 -0.00285 0.00000 0.02201
72 9D+2 0.00119 0.00075 -0.00133 0.00000 0.01370
73 9D-2 0.00000 0.00000 0.00000 -0.00080 0.00000
74 3 H 1S 0.09063 -0.13490 -0.08128 0.00000 0.00204
75 2S 0.13896 -0.20811 -0.14413 0.00000 -0.03479
76 3S 0.03897 -0.11092 -0.08913 0.00000 -1.59566
77 4S 0.00447 -0.01221 -0.00348 0.00000 -1.64231
78 5PX 0.00000 0.00000 0.00000 0.00475 0.00000
79 5PY 0.00650 -0.00439 -0.00458 0.00000 0.00476
80 5PZ 0.00551 -0.00711 -0.00076 0.00000 0.00419
81 6PX 0.00000 0.00000 0.00000 0.01632 0.00000
82 6PY 0.00983 0.00337 -0.00645 0.00000 -0.03275
83 6PZ 0.00891 -0.00615 0.00439 0.00000 -0.03195
84 7PX 0.00000 0.00000 0.00000 0.00069 0.00000
85 7PY -0.00304 -0.00178 0.00408 0.00000 -0.37459
86 7PZ -0.00259 0.00227 -0.00127 0.00000 -0.27620
87 8D 0 0.00032 -0.00121 0.00073 0.00000 -0.00053
88 8D+1 0.00000 0.00000 0.00000 0.00140 0.00000
89 8D-1 0.00250 -0.00077 -0.00111 0.00000 -0.00032
90 8D+2 -0.00143 -0.00043 0.00128 0.00000 0.00046
91 8D-2 0.00000 0.00000 0.00000 0.00149 0.00000
92 9D 0 -0.00021 0.00037 0.00110 0.00000 -0.00341
93 9D+1 0.00000 0.00000 0.00000 0.00135 0.00000
94 9D-1 -0.00183 0.00367 0.00285 0.00000 -0.02201
95 9D+2 0.00119 -0.00075 -0.00133 0.00000 0.01370
96 9D-2 0.00000 0.00000 0.00000 0.00080 0.00000
11 12 13 14 15
(B2)--V (A1)--V (B1)--V (B2)--V (A1)--V
Eigenvalues -- 0.05344 0.08128 0.08535 0.09107 0.13921
1 1 P 1S 0.00000 -0.00772 0.00000 0.00000 -0.02515
2 2S 0.00000 0.02689 0.00000 0.00000 0.07192
3 3S 0.00000 -0.07829 0.00000 0.00000 -0.28890
4 4S 0.00000 -0.02774 0.00000 0.00000 -0.10809
5 5S 0.00000 1.34615 0.00000 0.00000 4.66007
6 6S 0.00000 -0.09974 0.00000 0.00000 8.05638
7 7PX 0.00000 0.00000 0.06216 0.00000 0.00000
8 7PY 0.02299 0.00000 0.00000 0.02934 0.00000
9 7PZ 0.00000 0.03705 0.00000 0.00000 -0.05007
10 8PX 0.00000 0.00000 -0.04989 0.00000 0.00000
11 8PY -0.16458 0.00000 0.00000 -0.03988 0.00000
12 8PZ 0.00000 -0.10131 0.00000 0.00000 -0.04788
13 9PX 0.00000 0.00000 -0.06100 0.00000 0.00000
14 9PY -0.01177 0.00000 0.00000 -0.01675 0.00000
15 9PZ 0.00000 -0.03240 0.00000 0.00000 0.04172
16 10PX 0.00000 0.00000 -0.33523 0.00000 0.00000
17 10PY -1.68164 0.00000 0.00000 0.16924 0.00000
18 10PZ 0.00000 -0.68054 0.00000 0.00000 -3.42422
19 11PX 0.00000 0.00000 1.35541 0.00000 0.00000
20 11PY -1.55120 0.00000 0.00000 -2.88761 0.00000
21 11PZ 0.00000 1.52142 0.00000 0.00000 -1.46500
22 12D 0 0.00000 0.00774 0.00000 0.00000 0.12800
23 12D+1 0.00000 0.00000 -0.00023 0.00000 0.00000
24 12D-1 0.17553 0.00000 0.00000 -0.16095 0.00000
25 12D+2 0.00000 -0.10236 0.00000 0.00000 -0.19862
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00551 0.00000 0.00000 0.00049
28 13D+1 0.00000 0.00000 0.00081 0.00000 0.00000
29 13D-1 0.01060 0.00000 0.00000 -0.04463 0.00000
30 13D+2 0.00000 -0.00809 0.00000 0.00000 -0.00896
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 -0.33509 0.00000 0.00000 0.54657
33 14D+1 0.00000 0.00000 -0.20590 0.00000 0.00000
34 14D-1 0.60751 0.00000 0.00000 0.18185 0.00000
35 14D+2 0.00000 -0.16190 0.00000 0.00000 -0.64970
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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39 15F-1 -0.01229 0.00000 0.00000 0.02325 0.00000
40 15F+2 0.00000 0.01706 0.00000 0.00000 0.01787
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00796 0.00000 0.00000
43 15F-3 0.00445 0.00000 0.00000 -0.01499 0.00000
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45 16F+1 0.00000 0.00000 0.02921 0.00000 0.00000
46 16F-1 -0.04438 0.00000 0.00000 0.00613 0.00000
47 16F+2 0.00000 0.01689 0.00000 0.00000 0.14244
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 -0.03488 0.00000 0.00000
50 16F-3 0.02292 0.00000 0.00000 0.03014 0.00000
51 2 H 1S -0.01218 0.02517 0.00000 0.04699 0.01402
52 2S 0.03159 -0.04706 0.00000 -0.00198 -0.07537
53 3S 2.14176 -0.48681 0.00000 0.17629 -4.70232
54 4S 4.21375 0.09019 0.00000 3.25189 -2.20267
55 5PX 0.00000 0.00000 -0.00359 0.00000 0.00000
56 5PY 0.00408 -0.00174 0.00000 0.00024 -0.00413
57 5PZ -0.00406 0.00085 0.00000 -0.00022 0.00472
58 6PX 0.00000 0.00000 0.01380 0.00000 0.00000
59 6PY -0.04624 0.01612 0.00000 0.01482 0.12330
60 6PZ 0.04173 -0.01909 0.00000 -0.02910 -0.11214
61 7PX 0.00000 0.00000 -0.23500 0.00000 0.00000
62 7PY -0.55592 0.11660 0.00000 0.33154 1.17214
63 7PZ 0.54938 -0.53614 0.00000 -0.10048 -0.88580
64 8D 0 -0.00015 0.00029 0.00000 -0.00054 -0.00147
65 8D+1 0.00000 0.00000 -0.00035 0.00000 0.00000
66 8D-1 -0.00106 -0.00072 0.00000 0.00173 0.00358
67 8D+2 -0.00004 0.00026 0.00000 -0.00015 0.00303
68 8D-2 0.00000 0.00000 -0.00016 0.00000 0.00000
69 9D 0 0.00900 -0.02560 0.00000 0.00802 -0.00828
70 9D+1 0.00000 0.00000 -0.00569 0.00000 0.00000
71 9D-1 -0.04182 0.03020 0.00000 0.01641 0.06022
72 9D+2 -0.02503 -0.00153 0.00000 0.02337 0.03814
73 9D-2 0.00000 0.00000 0.01056 0.00000 0.00000
74 3 H 1S 0.01218 0.02517 0.00000 -0.04699 0.01402
75 2S -0.03159 -0.04706 0.00000 0.00198 -0.07537
76 3S -2.14176 -0.48681 0.00000 -0.17629 -4.70232
77 4S -4.21375 0.09019 0.00000 -3.25189 -2.20267
78 5PX 0.00000 0.00000 -0.00359 0.00000 0.00000
79 5PY 0.00408 0.00174 0.00000 0.00024 0.00413
80 5PZ 0.00406 0.00085 0.00000 0.00022 0.00472
81 6PX 0.00000 0.00000 0.01380 0.00000 0.00000
82 6PY -0.04624 -0.01612 0.00000 0.01482 -0.12330
83 6PZ -0.04173 -0.01909 0.00000 0.02910 -0.11214
84 7PX 0.00000 0.00000 -0.23500 0.00000 0.00000
85 7PY -0.55592 -0.11660 0.00000 0.33154 -1.17214
86 7PZ -0.54938 -0.53614 0.00000 0.10048 -0.88580
87 8D 0 0.00015 0.00029 0.00000 0.00054 -0.00147
88 8D+1 0.00000 0.00000 -0.00035 0.00000 0.00000
89 8D-1 -0.00106 0.00072 0.00000 0.00173 -0.00358
90 8D+2 0.00004 0.00026 0.00000 0.00015 0.00303
91 8D-2 0.00000 0.00000 0.00016 0.00000 0.00000
92 9D 0 -0.00900 -0.02560 0.00000 -0.00802 -0.00828
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94 9D-1 -0.04182 -0.03020 0.00000 0.01641 -0.06022
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96 9D-2 0.00000 0.00000 -0.01056 0.00000 0.00000
16 17 18 19 20
(B2)--V (A1)--V (A1)--V (A2)--V (B1)--V
Eigenvalues -- 0.16520 0.16810 0.19653 0.19925 0.19935
1 1 P 1S 0.00000 -0.00337 -0.00072 0.00000 0.00000
2 2S 0.00000 -0.01925 -0.01266 0.00000 0.00000
3 3S 0.00000 -0.09093 -0.03966 0.00000 0.00000
4 4S 0.00000 0.01050 -0.01144 0.00000 0.00000
5 5S 0.00000 1.91763 0.86881 0.00000 0.00000
6 6S 0.00000 -1.51681 0.14146 0.00000 0.00000
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8 7PY -0.12578 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 -0.06254 -0.01147 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.06779
11 8PY 0.12089 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.02158 0.05630 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 -0.00112
14 9PY 0.09927 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.05184 0.00451 0.00000 0.00000
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17 10PY -2.77453 0.00000 0.00000 0.00000 0.00000
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20 11PY -3.06382 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.22399 0.03445 0.00000 0.00000
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24 12D-1 0.34034 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 -0.00723 -0.09636 0.00000 0.00000
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28 13D+1 0.00000 0.00000 0.00000 0.00000 0.10245
29 13D-1 0.06360 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 -0.09186 0.03211 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.10279 0.00000
32 14D 0 0.00000 0.21983 0.98816 0.00000 0.00000
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34 14D-1 1.80617 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 -0.66760 0.25966 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.97480 0.00000
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39 15F-1 -0.01763 0.00000 0.00000 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00000 -0.00487
43 15F-3 -0.00022 0.00000 0.00000 0.00000 0.00000
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50 16F-3 0.08407 0.00000 0.00000 0.00000 0.00000
51 2 H 1S -0.04520 0.04550 0.00523 0.00000 0.00000
52 2S -0.04867 0.05975 -0.02586 0.00000 0.00000
53 3S 4.38757 -0.34646 -0.48330 0.00000 0.00000
54 4S 4.20164 0.30975 -0.02393 0.00000 0.00000
55 5PX 0.00000 0.00000 0.00000 0.00625 -0.00610
56 5PY 0.00518 0.00364 -0.00615 0.00000 0.00000
57 5PZ 0.00053 0.00167 -0.00580 0.00000 0.00000
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59 6PY -0.09251 0.02088 -0.00435 0.00000 0.00000
60 6PZ 0.08158 -0.00865 -0.03651 0.00000 0.00000
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62 7PY -0.83910 0.38550 0.11628 0.00000 0.00000
63 7PZ 1.14283 -0.30144 -0.15324 0.00000 0.00000
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66 8D-1 -0.00306 0.00059 0.00170 0.00000 0.00000
67 8D+2 -0.00198 -0.00147 -0.00177 0.00000 0.00000
68 8D-2 0.00000 0.00000 0.00000 0.00095 0.00384
69 9D 0 0.02708 -0.00846 -0.04933 0.00000 0.00000
70 9D+1 0.00000 0.00000 0.00000 0.01988 -0.03866
71 9D-1 -0.05849 0.04289 0.00132 0.00000 0.00000
72 9D+2 -0.01603 0.03431 -0.01272 0.00000 0.00000
73 9D-2 0.00000 0.00000 0.00000 -0.03801 0.00556
74 3 H 1S 0.04520 0.04550 0.00523 0.00000 0.00000
75 2S 0.04867 0.05975 -0.02586 0.00000 0.00000
76 3S -4.38757 -0.34646 -0.48330 0.00000 0.00000
77 4S -4.20164 0.30975 -0.02393 0.00000 0.00000
78 5PX 0.00000 0.00000 0.00000 -0.00625 -0.00610
79 5PY 0.00518 -0.00364 0.00615 0.00000 0.00000
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81 6PX 0.00000 0.00000 0.00000 -0.02257 -0.01845
82 6PY -0.09251 -0.02088 0.00435 0.00000 0.00000
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85 7PY -0.83910 -0.38550 -0.11628 0.00000 0.00000
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87 8D 0 -0.00095 0.00196 -0.00251 0.00000 0.00000
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21 22 23 24 25
(B2)--V (A1)--V (B2)--V (A1)--V (A2)--V
Eigenvalues -- 0.27928 0.30237 0.31470 0.31746 0.33183
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52 2S 0.27979 -0.07089 0.46089 -0.23312 0.00000
53 3S 7.63381 -0.47047 6.86646 -2.37912 0.00000
54 4S 1.10533 -0.55771 1.55781 -0.01965 0.00000
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56 5PY 0.00314 -0.00514 0.00503 0.00109 0.00000
57 5PZ -0.00813 0.00560 -0.00827 0.00490 0.00000
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59 6PY -0.17149 -0.04671 -0.11455 -0.02702 0.00000
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61 7PX 0.00000 0.00000 0.00000 0.00000 2.64569
62 7PY -3.15832 -1.63013 -1.08974 -0.79575 0.00000
63 7PZ 2.16024 0.77712 -0.40361 -3.11497 0.00000
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65 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01129
66 8D-1 -0.00300 0.00553 -0.00412 -0.00051 0.00000
67 8D+2 0.00519 0.00111 -0.00008 0.00258 0.00000
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71 9D-1 -0.19287 -0.18623 0.07664 0.12393 0.00000
72 9D+2 -0.18054 -0.10441 0.02757 -0.09206 0.00000
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74 3 H 1S -0.05361 -0.01664 -0.02704 -0.02563 0.00000
75 2S -0.27979 -0.07089 -0.46089 -0.23312 0.00000
76 3S -7.63381 -0.47047 -6.86646 -2.37912 0.00000
77 4S -1.10533 -0.55771 -1.55781 -0.01965 0.00000
78 5PX 0.00000 0.00000 0.00000 0.00000 -0.00125
79 5PY 0.00314 0.00514 0.00503 -0.00109 0.00000
80 5PZ 0.00813 0.00560 0.00827 0.00490 0.00000
81 6PX 0.00000 0.00000 0.00000 0.00000 -0.06788
82 6PY -0.17149 0.04671 -0.11455 0.02702 0.00000
83 6PZ -0.17368 -0.00377 -0.05966 -0.15045 0.00000
84 7PX 0.00000 0.00000 0.00000 0.00000 -2.64569
85 7PY -3.15832 1.63013 -1.08974 0.79575 0.00000
86 7PZ -2.16024 0.77712 0.40361 -3.11497 0.00000
87 8D 0 -0.00157 0.00278 -0.00846 0.00706 0.00000
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89 8D-1 -0.00300 -0.00553 -0.00412 0.00051 0.00000
90 8D+2 -0.00519 0.00111 0.00008 0.00258 0.00000
91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00985
92 9D 0 0.00008 -0.03025 0.17061 -0.24767 0.00000
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94 9D-1 -0.19287 0.18623 0.07664 -0.12393 0.00000
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96 9D-2 0.00000 0.00000 0.00000 0.00000 -0.19689
26 27 28 29 30
(B1)--V (B2)--V (A1)--V (B1)--V (A1)--V
Eigenvalues -- 0.33344 0.35603 0.35943 0.51118 0.51822
1 1 P 1S 0.00000 0.00000 0.02579 0.00000 0.01428
2 2S 0.00000 0.00000 -0.18940 0.00000 0.06396
3 3S 0.00000 0.00000 0.03723 0.00000 0.39255
4 4S 0.00000 0.00000 -0.10730 0.00000 0.00129
5 5S 0.00000 0.00000 14.89135 0.00000 8.25312
6 6S 0.00000 0.00000 7.47923 0.00000 3.33487
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9 7PZ 0.00000 0.00000 0.05704 0.00000 0.02486
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11 8PY 0.00000 -0.33299 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 -0.64036 0.00000 -0.92428
13 9PX 0.02888 0.00000 0.00000 -0.03482 0.00000
14 9PY 0.00000 -0.04904 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 -0.02766 0.00000 0.01878
16 10PX 3.31131 0.00000 0.00000 3.14421 0.00000
17 10PY 0.00000 -8.88335 0.00000 0.00000 0.00000
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19 11PX 0.73853 0.00000 0.00000 -0.51215 0.00000
20 11PY 0.00000 -2.30159 0.00000 0.00000 0.00000
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23 12D+1 -0.32961 0.00000 0.00000 -0.20753 0.00000
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25 12D+2 0.00000 0.00000 -0.12651 0.00000 -0.75862
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28 13D+1 0.01836 0.00000 0.00000 0.03795 0.00000
29 13D-1 0.00000 -0.05917 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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35 14D+2 0.00000 0.00000 -0.84990 0.00000 -0.34825
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40 15F+2 0.00000 0.00000 0.04827 0.00000 0.02922
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42 15F+3 0.01504 0.00000 0.00000 -0.03942 0.00000
43 15F-3 0.00000 0.00166 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 0.24359 0.00000 0.00000 0.00000
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52 2S 0.00000 0.34279 -0.38652 0.00000 0.50333
53 3S 0.00000 8.94024 -10.75509 0.00000 -5.80122
54 4S 0.00000 2.47192 -1.47343 0.00000 -0.75040
55 5PX -0.00297 0.00000 0.00000 0.01445 0.00000
56 5PY 0.00000 0.00872 -0.02281 0.00000 -0.01022
57 5PZ 0.00000 -0.00652 0.01583 0.00000 0.02538
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59 6PY 0.00000 -0.12013 0.25786 0.00000 0.07839
60 6PZ 0.00000 0.12210 -0.17916 0.00000 -0.23059
61 7PX -2.83206 0.00000 0.00000 -0.96600 0.00000
62 7PY 0.00000 0.31318 3.30058 0.00000 1.03687
63 7PZ 0.00000 3.03419 -1.53923 0.00000 -2.46977
64 8D 0 0.00000 -0.01261 -0.00448 0.00000 -0.00067
65 8D+1 0.00864 0.00000 0.00000 0.00599 0.00000
66 8D-1 0.00000 -0.00046 0.00336 0.00000 0.00195
67 8D+2 0.00000 -0.01124 0.00160 0.00000 0.00652
68 8D-2 -0.01144 0.00000 0.00000 -0.00675 0.00000
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70 9D+1 -0.17055 0.00000 0.00000 -0.14162 0.00000
71 9D-1 0.00000 -0.06395 0.18170 0.00000 0.23665
72 9D+2 0.00000 0.16547 0.16964 0.00000 -0.02765
73 9D-2 0.23281 0.00000 0.00000 0.18100 0.00000
74 3 H 1S 0.00000 -0.03180 -0.04353 0.00000 0.04366
75 2S 0.00000 -0.34279 -0.38652 0.00000 0.50333
76 3S 0.00000 -8.94024 -10.75509 0.00000 -5.80122
77 4S 0.00000 -2.47192 -1.47343 0.00000 -0.75040
78 5PX -0.00297 0.00000 0.00000 0.01445 0.00000
79 5PY 0.00000 0.00872 0.02281 0.00000 0.01022
80 5PZ 0.00000 0.00652 0.01583 0.00000 0.02538
81 6PX -0.04077 0.00000 0.00000 -0.14599 0.00000
82 6PY 0.00000 -0.12013 -0.25786 0.00000 -0.07839
83 6PZ 0.00000 -0.12210 -0.17916 0.00000 -0.23059
84 7PX -2.83206 0.00000 0.00000 -0.96600 0.00000
85 7PY 0.00000 0.31318 -3.30058 0.00000 -1.03687
86 7PZ 0.00000 -3.03419 -1.53923 0.00000 -2.46977
87 8D 0 0.00000 0.01261 -0.00448 0.00000 -0.00067
88 8D+1 0.00864 0.00000 0.00000 0.00599 0.00000
89 8D-1 0.00000 -0.00046 -0.00336 0.00000 -0.00195
90 8D+2 0.00000 0.01124 0.00160 0.00000 0.00652
91 8D-2 0.01144 0.00000 0.00000 0.00675 0.00000
92 9D 0 0.00000 -0.23766 0.04085 0.00000 -0.18081
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96 9D-2 -0.23281 0.00000 0.00000 -0.18100 0.00000
31 32 33 34 35
(B2)--V (A1)--V (A2)--V (A1)--V (B1)--V
Eigenvalues -- 0.53723 0.55051 0.56166 0.56796 0.57291
1 1 P 1S 0.00000 -0.01225 0.00000 -0.01189 0.00000
2 2S 0.00000 0.06264 0.00000 0.02066 0.00000
3 3S 0.00000 -0.05952 0.00000 -0.15832 0.00000
4 4S 0.00000 0.14799 0.00000 0.05215 0.00000
5 5S 0.00000 -2.80604 0.00000 -1.13848 0.00000
6 6S 0.00000 -3.68317 0.00000 -2.34075 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 -0.02956
8 7PY 0.10320 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.09157 0.00000 0.07826 0.00000
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12 8PZ 0.00000 -0.82481 0.00000 -0.41093 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.03306
14 9PY -0.05401 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 -0.04326 0.00000 -0.05860 0.00000
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17 10PY -0.97877 0.00000 0.00000 0.00000 0.00000
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20 11PY -1.17588 0.00000 0.00000 0.00000 0.00000
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24 12D-1 -0.11992 0.00000 0.00000 0.00000 0.00000
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26 12D-2 0.00000 0.00000 1.33507 0.00000 0.00000
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28 13D+1 0.00000 0.00000 0.00000 0.00000 0.12494
29 13D-1 0.10656 0.00000 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.12395 0.00000 0.00000
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34 14D-1 0.05245 0.00000 0.00000 0.00000 0.00000
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38 15F+1 0.00000 0.00000 0.00000 0.00000 -0.02713
39 15F-1 0.00330 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 -0.07212 0.00000 -0.00987 0.00000
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43 15F-3 -0.04383 0.00000 0.00000 0.00000 0.00000
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46 16F-1 0.21298 0.00000 0.00000 0.00000 0.00000
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50 16F-3 0.09591 0.00000 0.00000 0.00000 0.00000
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52 2S -0.92788 0.32715 0.00000 0.12392 0.00000
53 3S 5.92131 3.42138 0.00000 1.89846 0.00000
54 4S 1.77785 0.56078 0.00000 0.37233 0.00000
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56 5PY 0.02451 0.00761 0.00000 0.01321 0.00000
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59 6PY -0.07383 -0.19248 0.00000 -0.12021 0.00000
60 6PZ 0.02161 0.09087 0.00000 0.01439 0.00000
61 7PX 0.00000 0.00000 -0.54799 0.00000 0.55405
62 7PY -2.79688 -0.22983 0.00000 -0.75360 0.00000
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65 8D+1 0.00000 0.00000 -0.00404 0.00000 -0.00565
66 8D-1 0.00183 -0.00887 0.00000 -0.00148 0.00000
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68 8D-2 0.00000 0.00000 -0.00495 0.00000 -0.00464
69 9D 0 -0.02684 0.02891 0.00000 -0.28301 0.00000
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71 9D-1 -0.26762 0.12694 0.00000 0.05325 0.00000
72 9D+2 -0.31850 0.09217 0.00000 -0.09258 0.00000
73 9D-2 0.00000 0.00000 0.19448 0.00000 -0.08199
74 3 H 1S -0.01499 -0.04819 0.00000 -0.02388 0.00000
75 2S 0.92788 0.32715 0.00000 0.12392 0.00000
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80 5PZ 0.01392 -0.00501 0.00000 0.00480 0.00000
81 6PX 0.00000 0.00000 -0.01133 0.00000 -0.01257
82 6PY -0.07383 0.19248 0.00000 0.12021 0.00000
83 6PZ -0.02161 0.09087 0.00000 0.01439 0.00000
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85 7PY -2.79688 0.22983 0.00000 0.75360 0.00000
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87 8D 0 -0.00598 0.00652 0.00000 0.00082 0.00000
88 8D+1 0.00000 0.00000 0.00404 0.00000 -0.00565
89 8D-1 0.00183 0.00887 0.00000 0.00148 0.00000
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36 37 38 39 40
(B1)--V (B2)--V (A1)--V (B2)--V (A1)--V
Eigenvalues -- 0.64599 0.69375 0.69581 0.73761 0.75351
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4 4S 0.00000 0.00000 -0.12891 0.00000 -0.09326
5 5S 0.00000 0.00000 -2.21468 0.00000 4.28219
6 6S 0.00000 0.00000 3.34065 0.00000 -0.29211
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11 8PY 0.00000 -0.68240 0.00000 0.29328 0.00000
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75 2S 0.00000 0.13544 -0.22361 -0.38992 0.28150
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77 4S 0.00000 -0.38951 -0.46580 -0.51520 0.04754
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81 6PX -0.00345 0.00000 0.00000 0.00000 0.00000
82 6PY 0.00000 -0.33261 0.04876 -0.20082 0.07636
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85 7PY 0.00000 -3.26345 1.02186 -1.45401 0.94152
86 7PZ 0.00000 -2.41547 0.76834 0.77512 -2.41961
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41 42 43 44 45
(B1)--V (A2)--V (B2)--V (A1)--V (A1)--V
Eigenvalues -- 0.75561 0.76263 0.76573 0.86488 0.94407
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53 3S 0.00000 0.00000 17.91036 -9.89221 -9.90175
54 4S 0.00000 0.00000 1.89156 -0.70761 -0.56064
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56 5PY 0.00000 0.00000 0.01490 -0.04337 -0.01596
57 5PZ 0.00000 0.00000 -0.03130 0.00907 0.03454
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60 6PZ 0.00000 0.00000 0.52911 -0.29910 -0.47540
61 7PX -2.26927 2.19347 0.00000 0.00000 0.00000
62 7PY 0.00000 0.00000 -2.15831 2.98959 2.23928
63 7PZ 0.00000 0.00000 3.68923 -1.03323 -2.95231
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68 8D-2 -0.00980 0.01427 0.00000 0.00000 0.00000
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73 9D-2 0.28731 -0.33654 0.00000 0.00000 0.00000
74 3 H 1S 0.00000 0.00000 0.10125 0.09496 0.06591
75 2S 0.00000 0.00000 -0.65199 0.66597 -0.99799
76 3S 0.00000 0.00000 -17.91036 -9.89221 -9.90175
77 4S 0.00000 0.00000 -1.89156 -0.70761 -0.56064
78 5PX 0.02678 0.03184 0.00000 0.00000 0.00000
79 5PY 0.00000 0.00000 0.01490 0.04337 0.01596
80 5PZ 0.00000 0.00000 0.03130 0.00907 0.03454
81 6PX -0.19180 -0.22115 0.00000 0.00000 0.00000
82 6PY 0.00000 0.00000 -0.43211 -0.66725 -0.27464
83 6PZ 0.00000 0.00000 -0.52911 -0.29910 -0.47540
84 7PX -2.26927 -2.19347 0.00000 0.00000 0.00000
85 7PY 0.00000 0.00000 -2.15831 -2.98959 -2.23928
86 7PZ 0.00000 0.00000 -3.68923 -1.03323 -2.95231
87 8D 0 0.00000 0.00000 0.00119 -0.00424 -0.00418
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90 8D+2 0.00000 0.00000 0.01722 0.00571 0.00544
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96 9D-2 -0.28731 -0.33654 0.00000 0.00000 0.00000
46 47 48 49 50
(B2)--V (B2)--V (A2)--V (B1)--V (A1)--V
Eigenvalues -- 0.96140 0.99797 1.01206 1.01329 1.02086
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 -0.00646
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6 6S 0.00000 0.00000 0.00000 0.00000 0.12643
7 7PX 0.00000 0.00000 0.00000 0.02193 0.00000
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12 8PZ 0.00000 0.00000 0.00000 0.00000 0.40638
13 9PX 0.00000 0.00000 0.00000 -0.06526 0.00000
14 9PY -0.02356 -0.06829 0.00000 0.00000 0.00000
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17 10PY -0.12763 3.21287 0.00000 0.00000 0.00000
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19 11PX 0.00000 0.00000 0.00000 0.19044 0.00000
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36 14D-2 0.00000 0.00000 -0.49759 0.00000 0.00000
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50 16F-3 0.61935 -0.38090 0.00000 0.00000 0.00000
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52 2S 1.47351 -0.53493 0.00000 0.00000 1.02393
53 3S 0.42701 -2.26363 0.00000 0.00000 -0.21709
54 4S -0.02838 -0.63310 0.00000 0.00000 -0.02532
55 5PX 0.00000 0.00000 0.00399 -0.00162 0.00000
56 5PY 0.00790 -0.00522 0.00000 0.00000 0.00386
57 5PZ -0.00447 -0.00401 0.00000 0.00000 0.00618
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59 6PY -0.00790 0.21564 0.00000 0.00000 -0.09973
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61 7PX 0.00000 0.00000 0.97316 -1.22546 0.00000
62 7PY -0.99020 -0.68845 0.00000 0.00000 -0.02256
63 7PZ -0.19614 -1.36257 0.00000 0.00000 -0.24101
64 8D 0 0.00459 0.04387 0.00000 0.00000 -0.02387
65 8D+1 0.00000 0.00000 -0.04578 -0.01143 0.00000
66 8D-1 -0.00111 -0.00206 0.00000 0.00000 -0.02068
67 8D+2 0.02898 0.00330 0.00000 0.00000 0.03562
68 8D-2 0.00000 0.00000 -0.00820 -0.04352 0.00000
69 9D 0 -0.11771 -1.05440 0.00000 0.00000 0.40367
70 9D+1 0.00000 0.00000 1.09505 0.06972 0.00000
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73 9D-2 0.00000 0.00000 -0.10318 1.18470 0.00000
74 3 H 1S 0.01718 -0.01925 0.00000 0.00000 -0.01254
75 2S -1.47351 0.53493 0.00000 0.00000 1.02393
76 3S -0.42701 2.26363 0.00000 0.00000 -0.21709
77 4S 0.02838 0.63310 0.00000 0.00000 -0.02532
78 5PX 0.00000 0.00000 -0.00399 -0.00162 0.00000
79 5PY 0.00790 -0.00522 0.00000 0.00000 -0.00386
80 5PZ 0.00447 0.00401 0.00000 0.00000 0.00618
81 6PX 0.00000 0.00000 0.13125 0.11488 0.00000
82 6PY -0.00790 0.21564 0.00000 0.00000 0.09973
83 6PZ -0.12625 -0.18954 0.00000 0.00000 -0.04153
84 7PX 0.00000 0.00000 -0.97316 -1.22546 0.00000
85 7PY -0.99020 -0.68845 0.00000 0.00000 0.02256
86 7PZ 0.19614 1.36257 0.00000 0.00000 -0.24101
87 8D 0 -0.00459 -0.04387 0.00000 0.00000 -0.02387
88 8D+1 0.00000 0.00000 0.04578 -0.01143 0.00000
89 8D-1 -0.00111 -0.00206 0.00000 0.00000 0.02068
90 8D+2 -0.02898 -0.00330 0.00000 0.00000 0.03562
91 8D-2 0.00000 0.00000 -0.00820 0.04352 0.00000
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96 9D-2 0.00000 0.00000 -0.10318 -1.18470 0.00000
51 52 53 54 55
(A2)--V (B1)--V (A1)--V (B2)--V (B2)--V
Eigenvalues -- 1.07648 1.08736 1.12195 1.21549 1.23858
1 1 P 1S 0.00000 0.00000 0.00004 0.00000 0.00000
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12 8PZ 0.00000 0.00000 -0.92779 0.00000 0.00000
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52 2S 0.00000 0.00000 -0.00798 -0.78694 -2.69270
53 3S 0.00000 0.00000 0.28229 -0.84806 2.80586
54 4S 0.00000 0.00000 -0.03179 0.45792 0.32962
55 5PX -0.01123 -0.01233 0.00000 0.00000 0.00000
56 5PY 0.00000 0.00000 0.00593 0.02590 0.00265
57 5PZ 0.00000 0.00000 0.00001 -0.00075 -0.02271
58 6PX 0.17977 0.20292 0.00000 0.00000 0.00000
59 6PY 0.00000 0.00000 -0.08255 -0.27072 0.20897
60 6PZ 0.00000 0.00000 0.10261 -0.04708 0.26206
61 7PX -0.88443 -1.05916 0.00000 0.00000 0.00000
62 7PY 0.00000 0.00000 0.87657 -0.91801 -1.73534
63 7PZ 0.00000 0.00000 1.06022 0.66092 1.27904
64 8D 0 0.00000 0.00000 -0.02683 0.00502 -0.01398
65 8D+1 -0.00746 0.05138 0.00000 0.00000 0.00000
66 8D-1 0.00000 0.00000 -0.01305 0.04964 -0.00715
67 8D+2 0.00000 0.00000 -0.01446 -0.00899 0.04869
68 8D-2 -0.05399 0.00364 0.00000 0.00000 0.00000
69 9D 0 0.00000 0.00000 1.26912 0.01692 0.49055
70 9D+1 -0.11331 -1.22711 0.00000 0.00000 0.00000
71 9D-1 0.00000 0.00000 0.11899 -1.52204 0.12282
72 9D+2 0.00000 0.00000 0.59468 -0.03996 -1.14608
73 9D-2 1.16016 0.09194 0.00000 0.00000 0.00000
74 3 H 1S 0.00000 0.00000 0.01146 0.03266 -0.00259
75 2S 0.00000 0.00000 -0.00798 0.78694 2.69270
76 3S 0.00000 0.00000 0.28229 0.84806 -2.80586
77 4S 0.00000 0.00000 -0.03179 -0.45792 -0.32962
78 5PX 0.01123 -0.01233 0.00000 0.00000 0.00000
79 5PY 0.00000 0.00000 -0.00593 0.02590 0.00265
80 5PZ 0.00000 0.00000 0.00001 0.00075 0.02271
81 6PX -0.17977 0.20292 0.00000 0.00000 0.00000
82 6PY 0.00000 0.00000 0.08255 -0.27072 0.20897
83 6PZ 0.00000 0.00000 0.10261 0.04708 -0.26206
84 7PX 0.88443 -1.05916 0.00000 0.00000 0.00000
85 7PY 0.00000 0.00000 -0.87657 -0.91801 -1.73534
86 7PZ 0.00000 0.00000 1.06022 -0.66092 -1.27904
87 8D 0 0.00000 0.00000 -0.02683 -0.00502 0.01398
88 8D+1 0.00746 0.05138 0.00000 0.00000 0.00000
89 8D-1 0.00000 0.00000 0.01305 0.04964 -0.00715
90 8D+2 0.00000 0.00000 -0.01446 0.00899 -0.04869
91 8D-2 -0.05399 -0.00364 0.00000 0.00000 0.00000
92 9D 0 0.00000 0.00000 1.26912 -0.01692 -0.49055
93 9D+1 0.11331 -1.22711 0.00000 0.00000 0.00000
94 9D-1 0.00000 0.00000 -0.11899 -1.52204 0.12282
95 9D+2 0.00000 0.00000 0.59468 0.03996 1.14608
96 9D-2 1.16016 -0.09194 0.00000 0.00000 0.00000
56 57 58 59 60
(A1)--V (B2)--V (A2)--V (B1)--V (A1)--V
Eigenvalues -- 1.41493 1.50401 1.50487 1.51271 1.56490
1 1 P 1S -0.09078 0.00000 0.00000 0.00000 0.02191
2 2S -0.50096 0.00000 0.00000 0.00000 0.10486
3 3S -2.98670 0.00000 0.00000 0.00000 0.63312
4 4S -1.47503 0.00000 0.00000 0.00000 -0.10408
5 5S 15.76744 0.00000 0.00000 0.00000 9.16386
6 6S 4.39973 0.00000 0.00000 0.00000 1.90192
7 7PX 0.00000 0.00000 0.00000 -0.11156 0.00000
8 7PY 0.00000 -0.06554 0.00000 0.00000 0.00000
9 7PZ 0.11379 0.00000 0.00000 0.00000 -0.08168
10 8PX 0.00000 0.00000 0.00000 1.22447 0.00000
11 8PY 0.00000 0.23279 0.00000 0.00000 0.00000
12 8PZ -0.41529 0.00000 0.00000 0.00000 -0.91918
13 9PX 0.00000 0.00000 0.00000 0.16885 0.00000
14 9PY 0.00000 0.12909 0.00000 0.00000 0.00000
15 9PZ -0.04651 0.00000 0.00000 0.00000 0.15151
16 10PX 0.00000 0.00000 0.00000 3.30532 0.00000
17 10PY 0.00000 -1.51837 0.00000 0.00000 0.00000
18 10PZ -9.18038 0.00000 0.00000 0.00000 -1.43235
19 11PX 0.00000 0.00000 0.00000 0.03620 0.00000
20 11PY 0.00000 -0.15541 0.00000 0.00000 0.00000
21 11PZ -0.54835 0.00000 0.00000 0.00000 -0.13098
22 12D 0 0.57731 0.00000 0.00000 0.00000 -1.39178
23 12D+1 0.00000 0.00000 0.00000 -2.19865 0.00000
24 12D-1 0.00000 1.16876 0.00000 0.00000 0.00000
25 12D+2 -1.60892 0.00000 0.00000 0.00000 -2.35460
26 12D-2 0.00000 0.00000 2.29757 0.00000 0.00000
27 13D 0 0.21687 0.00000 0.00000 0.00000 -0.24550
28 13D+1 0.00000 0.00000 0.00000 0.11562 0.00000
29 13D-1 0.00000 -0.06198 0.00000 0.00000 0.00000
30 13D+2 -0.26068 0.00000 0.00000 0.00000 0.40373
31 13D-2 0.00000 0.00000 -0.18798 0.00000 0.00000
32 14D 0 1.22479 0.00000 0.00000 0.00000 -1.06208
33 14D+1 0.00000 0.00000 0.00000 -0.88851 0.00000
34 14D-1 0.00000 0.79094 0.00000 0.00000 0.00000
35 14D+2 -1.43618 0.00000 0.00000 0.00000 -0.82335
36 14D-2 0.00000 0.00000 0.79463 0.00000 0.00000
37 15F 0 -0.01967 0.00000 0.00000 0.00000 -0.07785
38 15F+1 0.00000 0.00000 0.00000 -0.06186 0.00000
39 15F-1 0.00000 0.07159 0.00000 0.00000 0.00000
40 15F+2 0.14827 0.00000 0.00000 0.00000 -0.04762
41 15F-2 0.00000 0.00000 0.15169 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.09486 0.00000
43 15F-3 0.00000 0.07290 0.00000 0.00000 0.00000
44 16F 0 0.36343 0.00000 0.00000 0.00000 1.26293
45 16F+1 0.00000 0.00000 0.00000 0.82929 0.00000
46 16F-1 0.00000 -1.12988 0.00000 0.00000 0.00000
47 16F+2 1.40869 0.00000 0.00000 0.00000 0.82646
48 16F-2 0.00000 0.00000 -1.47444 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 -0.83148 0.00000
50 16F-3 0.00000 -0.29846 0.00000 0.00000 0.00000
51 2 H 1S -0.01424 0.03804 0.00000 0.00000 -0.08968
52 2S -2.73796 0.51117 0.00000 0.00000 -0.86561
53 3S -8.50552 4.64971 0.00000 0.00000 -5.23519
54 4S -0.55172 0.36016 0.00000 0.00000 -0.35426
55 5PX 0.00000 0.00000 0.07211 0.07935 0.00000
56 5PY -0.02538 0.04673 0.00000 0.00000 0.03182
57 5PZ 0.02279 0.02881 0.00000 0.00000 0.07521
58 6PX 0.00000 0.00000 -1.50258 -1.47939 0.00000
59 6PY 0.59308 -1.18884 0.00000 0.00000 -0.29156
60 6PZ -0.75125 -0.46865 0.00000 0.00000 -1.68163
61 7PX 0.00000 0.00000 -1.66021 -1.78368 0.00000
62 7PY 0.77361 -2.14991 0.00000 0.00000 0.20585
63 7PZ -0.29257 -0.29798 0.00000 0.00000 -2.34786
64 8D 0 -0.02319 0.02830 0.00000 0.00000 -0.00386
65 8D+1 0.00000 0.00000 0.00829 0.00948 0.00000
66 8D-1 0.06986 -0.02257 0.00000 0.00000 0.01288
67 8D+2 0.03165 0.02417 0.00000 0.00000 -0.00010
68 8D-2 0.00000 0.00000 -0.00379 -0.01520 0.00000
69 9D 0 0.17545 -1.02657 0.00000 0.00000 -0.79691
70 9D+1 0.00000 0.00000 -0.91740 -0.73040 0.00000
71 9D-1 -0.81666 0.10001 0.00000 0.00000 0.38800
72 9D+2 -0.44332 -0.78693 0.00000 0.00000 -0.17615
73 9D-2 0.00000 0.00000 0.75598 0.98594 0.00000
74 3 H 1S -0.01424 -0.03804 0.00000 0.00000 -0.08968
75 2S -2.73796 -0.51117 0.00000 0.00000 -0.86561
76 3S -8.50552 -4.64971 0.00000 0.00000 -5.23519
77 4S -0.55172 -0.36016 0.00000 0.00000 -0.35426
78 5PX 0.00000 0.00000 -0.07211 0.07935 0.00000
79 5PY 0.02538 0.04673 0.00000 0.00000 -0.03182
80 5PZ 0.02279 -0.02881 0.00000 0.00000 0.07521
81 6PX 0.00000 0.00000 1.50258 -1.47939 0.00000
82 6PY -0.59308 -1.18884 0.00000 0.00000 0.29156
83 6PZ -0.75125 0.46865 0.00000 0.00000 -1.68163
84 7PX 0.00000 0.00000 1.66021 -1.78368 0.00000
85 7PY -0.77361 -2.14991 0.00000 0.00000 -0.20585
86 7PZ -0.29257 0.29798 0.00000 0.00000 -2.34786
87 8D 0 -0.02319 -0.02830 0.00000 0.00000 -0.00386
88 8D+1 0.00000 0.00000 -0.00829 0.00948 0.00000
89 8D-1 -0.06986 -0.02257 0.00000 0.00000 -0.01288
90 8D+2 0.03165 -0.02417 0.00000 0.00000 -0.00010
91 8D-2 0.00000 0.00000 -0.00379 0.01520 0.00000
92 9D 0 0.17545 1.02657 0.00000 0.00000 -0.79691
93 9D+1 0.00000 0.00000 0.91740 -0.73040 0.00000
94 9D-1 0.81666 0.10001 0.00000 0.00000 -0.38800
95 9D+2 -0.44332 0.78693 0.00000 0.00000 -0.17615
96 9D-2 0.00000 0.00000 0.75598 -0.98594 0.00000
61 62 63 64 65
(A1)--V (B2)--V (A2)--V (B1)--V (A1)--V
Eigenvalues -- 1.61331 1.65177 1.66825 1.67485 1.70179
1 1 P 1S 0.00583 0.00000 0.00000 0.00000 -0.00446
2 2S 0.03993 0.00000 0.00000 0.00000 -0.02161
3 3S 0.13469 0.00000 0.00000 0.00000 -0.15478
4 4S -0.46542 0.00000 0.00000 0.00000 -0.17946
5 5S 12.70327 0.00000 0.00000 0.00000 3.22628
6 6S 3.13554 0.00000 0.00000 0.00000 0.96155
7 7PX 0.00000 0.00000 0.00000 0.01973 0.00000
8 7PY 0.00000 0.04471 0.00000 0.00000 0.00000
9 7PZ 0.06577 0.00000 0.00000 0.00000 0.02445
10 8PX 0.00000 0.00000 0.00000 -0.09565 0.00000
11 8PY 0.00000 -3.40379 0.00000 0.00000 0.00000
12 8PZ -2.15265 0.00000 0.00000 0.00000 -0.34365
13 9PX 0.00000 0.00000 0.00000 -0.05670 0.00000
14 9PY 0.00000 0.02782 0.00000 0.00000 0.00000
15 9PZ -0.06393 0.00000 0.00000 0.00000 -0.01329
16 10PX 0.00000 0.00000 0.00000 -0.30907 0.00000
17 10PY 0.00000 -14.43888 0.00000 0.00000 0.00000
18 10PZ -7.38050 0.00000 0.00000 0.00000 -2.13219
19 11PX 0.00000 0.00000 0.00000 -0.01156 0.00000
20 11PY 0.00000 -0.73342 0.00000 0.00000 0.00000
21 11PZ -0.35109 0.00000 0.00000 0.00000 -0.12797
22 12D 0 2.41853 0.00000 0.00000 0.00000 1.78955
23 12D+1 0.00000 0.00000 0.00000 -1.18568 0.00000
24 12D-1 0.00000 5.66952 0.00000 0.00000 0.00000
25 12D+2 -0.96921 0.00000 0.00000 0.00000 0.44505
26 12D-2 0.00000 0.00000 -1.02657 0.00000 0.00000
27 13D 0 -0.12572 0.00000 0.00000 0.00000 -1.17093
28 13D+1 0.00000 0.00000 0.00000 1.30880 0.00000
29 13D-1 0.00000 -0.56060 0.00000 0.00000 0.00000
30 13D+2 0.73298 0.00000 0.00000 0.00000 -0.53151
31 13D-2 0.00000 0.00000 1.29969 0.00000 0.00000
32 14D 0 1.21583 0.00000 0.00000 0.00000 0.09372
33 14D+1 0.00000 0.00000 0.00000 0.50216 0.00000
34 14D-1 0.00000 3.36455 0.00000 0.00000 0.00000
35 14D+2 0.03880 0.00000 0.00000 0.00000 -0.22681
36 14D-2 0.00000 0.00000 0.55906 0.00000 0.00000
37 15F 0 0.17437 0.00000 0.00000 0.00000 0.06813
38 15F+1 0.00000 0.00000 0.00000 -0.04085 0.00000
39 15F-1 0.00000 -0.31169 0.00000 0.00000 0.00000
40 15F+2 0.13842 0.00000 0.00000 0.00000 -0.00776
41 15F-2 0.00000 0.00000 0.04835 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 -0.03309 0.00000
43 15F-3 0.00000 0.12692 0.00000 0.00000 0.00000
44 16F 0 -0.85278 0.00000 0.00000 0.00000 -0.54522
45 16F+1 0.00000 0.00000 0.00000 0.18118 0.00000
46 16F-1 0.00000 -1.24832 0.00000 0.00000 0.00000
47 16F+2 0.25877 0.00000 0.00000 0.00000 0.00229
48 16F-2 0.00000 0.00000 -0.06878 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.11033 0.00000
50 16F-3 0.00000 0.57686 0.00000 0.00000 0.00000
51 2 H 1S -0.03865 0.01261 0.00000 0.00000 -0.02259
52 2S -1.56273 3.69336 0.00000 0.00000 -0.37180
53 3S -7.32984 16.42746 0.00000 0.00000 -1.93790
54 4S -0.50396 1.09355 0.00000 0.00000 -0.14274
55 5PX 0.00000 0.00000 0.01568 -0.01378 0.00000
56 5PY -0.07799 0.02781 0.00000 0.00000 -0.01998
57 5PZ -0.01628 -0.05190 0.00000 0.00000 0.00499
58 6PX 0.00000 0.00000 -0.01858 -0.05639 0.00000
59 6PY 1.68105 -1.54903 0.00000 0.00000 0.65736
60 6PZ -0.11932 1.81640 0.00000 0.00000 0.21054
61 7PX 0.00000 0.00000 -0.32241 0.21659 0.00000
62 7PY 2.24845 -2.52321 0.00000 0.00000 0.47857
63 7PZ -0.43564 3.36234 0.00000 0.00000 -0.04138
64 8D 0 -0.02565 -0.00127 0.00000 0.00000 0.05736
65 8D+1 0.00000 0.00000 0.04063 -0.03063 0.00000
66 8D-1 0.02130 -0.04836 0.00000 0.00000 0.00537
67 8D+2 0.01764 -0.03853 0.00000 0.00000 0.04183
68 8D-2 0.00000 0.00000 -0.03408 0.03982 0.00000
69 9D 0 0.51734 0.29773 0.00000 0.00000 -0.07610
70 9D+1 0.00000 0.00000 -0.12365 0.25800 0.00000
71 9D-1 0.14076 -0.51916 0.00000 0.00000 -0.06386
72 9D+2 0.53670 0.22631 0.00000 0.00000 0.01487
73 9D-2 0.00000 0.00000 0.28569 -0.03967 0.00000
74 3 H 1S -0.03865 -0.01261 0.00000 0.00000 -0.02259
75 2S -1.56273 -3.69336 0.00000 0.00000 -0.37180
76 3S -7.32984 -16.42746 0.00000 0.00000 -1.93790
77 4S -0.50396 -1.09355 0.00000 0.00000 -0.14274
78 5PX 0.00000 0.00000 -0.01568 -0.01378 0.00000
79 5PY 0.07799 0.02781 0.00000 0.00000 0.01998
80 5PZ -0.01628 0.05190 0.00000 0.00000 0.00499
81 6PX 0.00000 0.00000 0.01858 -0.05639 0.00000
82 6PY -1.68105 -1.54903 0.00000 0.00000 -0.65736
83 6PZ -0.11932 -1.81640 0.00000 0.00000 0.21054
84 7PX 0.00000 0.00000 0.32241 0.21659 0.00000
85 7PY -2.24845 -2.52321 0.00000 0.00000 -0.47857
86 7PZ -0.43564 -3.36234 0.00000 0.00000 -0.04138
87 8D 0 -0.02565 0.00127 0.00000 0.00000 0.05736
88 8D+1 0.00000 0.00000 -0.04063 -0.03063 0.00000
89 8D-1 -0.02130 -0.04836 0.00000 0.00000 -0.00537
90 8D+2 0.01764 0.03853 0.00000 0.00000 0.04183
91 8D-2 0.00000 0.00000 -0.03408 -0.03982 0.00000
92 9D 0 0.51734 -0.29773 0.00000 0.00000 -0.07610
93 9D+1 0.00000 0.00000 0.12365 0.25800 0.00000
94 9D-1 -0.14076 -0.51916 0.00000 0.00000 0.06386
95 9D+2 0.53670 -0.22631 0.00000 0.00000 0.01487
96 9D-2 0.00000 0.00000 0.28569 0.03967 0.00000
66 67 68 69 70
(B1)--V (A1)--V (B2)--V (B1)--V (A1)--V
Eigenvalues -- 1.87299 1.87532 1.88398 1.98562 2.09081
1 1 P 1S 0.00000 0.02811 0.00000 0.00000 0.07768
2 2S 0.00000 0.06904 0.00000 0.00000 0.01720
3 3S 0.00000 0.78956 0.00000 0.00000 1.84422
4 4S 0.00000 0.49327 0.00000 0.00000 1.06355
5 5S 0.00000 -0.81587 0.00000 0.00000 6.82670
6 6S 0.00000 0.76953 0.00000 0.00000 0.70817
7 7PX 0.00643 0.00000 0.00000 0.24238 0.00000
8 7PY 0.00000 0.00000 -0.12471 0.00000 0.00000
9 7PZ 0.00000 -0.12530 0.00000 0.00000 0.05562
10 8PX -0.01403 0.00000 0.00000 0.07641 0.00000
11 8PY 0.00000 0.00000 -0.09485 0.00000 0.00000
12 8PZ 0.00000 -0.51352 0.00000 0.00000 -2.31566
13 9PX -0.01597 0.00000 0.00000 -0.58720 0.00000
14 9PY 0.00000 0.00000 0.25234 0.00000 0.00000
15 9PZ 0.00000 0.24336 0.00000 0.00000 -0.23913
16 10PX -0.03639 0.00000 0.00000 -0.41498 0.00000
17 10PY 0.00000 0.00000 -0.64456 0.00000 0.00000
18 10PZ 0.00000 0.45743 0.00000 0.00000 -1.63861
19 11PX 0.00770 0.00000 0.00000 0.21100 0.00000
20 11PY 0.00000 0.00000 -0.73555 0.00000 0.00000
21 11PZ 0.00000 -0.34208 0.00000 0.00000 -0.02653
22 12D 0 0.00000 -0.26676 0.00000 0.00000 0.70639
23 12D+1 -0.02133 0.00000 0.00000 0.62363 0.00000
24 12D-1 0.00000 0.00000 -0.95426 0.00000 0.00000
25 12D+2 0.00000 0.85244 0.00000 0.00000 0.76403
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.32467 0.00000 0.00000 0.35267
28 13D+1 0.05821 0.00000 0.00000 -0.04835 0.00000
29 13D-1 0.00000 0.00000 0.41257 0.00000 0.00000
30 13D+2 0.00000 -0.46123 0.00000 0.00000 -0.73346
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.25673 0.00000 0.00000 -0.13819
33 14D+1 -0.00078 0.00000 0.00000 -0.22677 0.00000
34 14D-1 0.00000 0.00000 0.60270 0.00000 0.00000
35 14D+2 0.00000 0.01475 0.00000 0.00000 -0.13877
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 15F+1 0.95536 0.00000 0.00000 -0.75277 0.00000
39 15F-1 0.00000 0.00000 0.37038 0.00000 0.00000
40 15F+2 0.00000 -0.90875 0.00000 0.00000 0.38366
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.73629 0.00000 0.00000 0.98236 0.00000
43 15F-3 0.00000 0.00000 -1.12141 0.00000 0.00000
44 16F 0 0.00000 -0.41840 0.00000 0.00000 0.04111
45 16F+1 -0.44959 0.00000 0.00000 0.27225 0.00000
46 16F-1 0.00000 0.00000 0.03351 0.00000 0.00000
47 16F+2 0.00000 0.12211 0.00000 0.00000 -0.58518
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 -0.33685 0.00000 0.00000 -0.39423 0.00000
50 16F-3 0.00000 0.00000 0.54786 0.00000 0.00000
51 2 H 1S 0.00000 -0.13507 0.14083 0.00000 -0.11640
52 2S 0.00000 0.91445 -0.98193 0.00000 0.02090
53 3S 0.00000 -0.57337 1.84845 0.00000 -4.20123
54 4S 0.00000 -0.17422 0.72590 0.00000 -0.17261
55 5PX -0.00267 0.00000 0.00000 -0.04383 0.00000
56 5PY 0.00000 -0.02208 0.03053 0.00000 -0.08879
57 5PZ 0.00000 0.02885 -0.01465 0.00000 0.04716
58 6PX 0.02484 0.00000 0.00000 0.51245 0.00000
59 6PY 0.00000 0.18730 -0.02674 0.00000 1.47429
60 6PZ 0.00000 -0.08621 -0.00902 0.00000 -0.62413
61 7PX 0.00907 0.00000 0.00000 -0.10331 0.00000
62 7PY 0.00000 0.38300 -0.17541 0.00000 1.47079
63 7PZ 0.00000 -0.01142 0.48102 0.00000 -1.37413
64 8D 0 0.00000 0.00207 0.00837 0.00000 0.01649
65 8D+1 -0.03099 0.00000 0.00000 -0.00249 0.00000
66 8D-1 0.00000 -0.03781 0.03181 0.00000 -0.01940
67 8D+2 0.00000 -0.00093 -0.00154 0.00000 -0.02524
68 8D-2 -0.02614 0.00000 0.00000 0.00612 0.00000
69 9D 0 0.00000 0.04622 0.09288 0.00000 0.11231
70 9D+1 0.05110 0.00000 0.00000 0.21294 0.00000
71 9D-1 0.00000 0.35576 -0.17231 0.00000 0.90619
72 9D+2 0.00000 0.18742 -0.09339 0.00000 0.61001
73 9D-2 0.01094 0.00000 0.00000 -0.25436 0.00000
74 3 H 1S 0.00000 -0.13507 -0.14083 0.00000 -0.11640
75 2S 0.00000 0.91445 0.98193 0.00000 0.02090
76 3S 0.00000 -0.57337 -1.84845 0.00000 -4.20123
77 4S 0.00000 -0.17422 -0.72590 0.00000 -0.17261
78 5PX -0.00267 0.00000 0.00000 -0.04383 0.00000
79 5PY 0.00000 0.02208 0.03053 0.00000 0.08879
80 5PZ 0.00000 0.02885 0.01465 0.00000 0.04716
81 6PX 0.02484 0.00000 0.00000 0.51245 0.00000
82 6PY 0.00000 -0.18730 -0.02674 0.00000 -1.47429
83 6PZ 0.00000 -0.08621 0.00902 0.00000 -0.62413
84 7PX 0.00907 0.00000 0.00000 -0.10331 0.00000
85 7PY 0.00000 -0.38300 -0.17541 0.00000 -1.47079
86 7PZ 0.00000 -0.01142 -0.48102 0.00000 -1.37413
87 8D 0 0.00000 0.00207 -0.00837 0.00000 0.01649
88 8D+1 -0.03099 0.00000 0.00000 -0.00249 0.00000
89 8D-1 0.00000 0.03781 0.03181 0.00000 0.01940
90 8D+2 0.00000 -0.00093 0.00154 0.00000 -0.02524
91 8D-2 0.02614 0.00000 0.00000 -0.00612 0.00000
92 9D 0 0.00000 0.04622 -0.09288 0.00000 0.11231
93 9D+1 0.05110 0.00000 0.00000 0.21294 0.00000
94 9D-1 0.00000 -0.35576 -0.17231 0.00000 -0.90619
95 9D+2 0.00000 0.18742 0.09339 0.00000 0.61001
96 9D-2 -0.01094 0.00000 0.00000 0.25436 0.00000
71 72 73 74 75
(B2)--V (A2)--V (A1)--V (B2)--V (B1)--V
Eigenvalues -- 2.12906 2.18687 2.30555 2.35210 2.53033
1 1 P 1S 0.00000 0.00000 0.02470 0.00000 0.00000
2 2S 0.00000 0.00000 -0.17741 0.00000 0.00000
3 3S 0.00000 0.00000 0.21559 0.00000 0.00000
4 4S 0.00000 0.00000 -0.01927 0.00000 0.00000
5 5S 0.00000 0.00000 12.15301 0.00000 0.00000
6 6S 0.00000 0.00000 1.23700 0.00000 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 0.69958
8 7PY 0.03078 0.00000 0.00000 0.19564 0.00000
9 7PZ 0.00000 0.00000 0.02040 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 2.89678
11 8PY 0.95183 0.00000 0.00000 -1.69882 0.00000
12 8PZ 0.00000 0.00000 -1.36093 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 -1.93038
14 9PY 0.01193 0.00000 0.00000 -0.63370 0.00000
15 9PZ 0.00000 0.00000 -0.05831 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.03599
17 10PY -0.72368 0.00000 0.00000 -1.59313 0.00000
18 10PZ 0.00000 0.00000 -3.79254 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.20287
20 11PY 0.29780 0.00000 0.00000 -0.06191 0.00000
21 11PZ 0.00000 0.00000 -0.04282 0.00000 0.00000
22 12D 0 0.00000 0.00000 -1.19509 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 -1.13384
24 12D-1 1.73079 0.00000 0.00000 0.35510 0.00000
25 12D+2 0.00000 0.00000 -2.24568 0.00000 0.00000
26 12D-2 0.00000 -1.43585 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.18641 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00157
29 13D-1 -0.76157 0.00000 0.00000 1.18849 0.00000
30 13D+2 0.00000 0.00000 -0.19712 0.00000 0.00000
31 13D-2 0.00000 0.02402 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.21603 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 -0.02991
34 14D-1 0.23260 0.00000 0.00000 -0.09199 0.00000
35 14D+2 0.00000 0.00000 -0.39428 0.00000 0.00000
36 14D-2 0.00000 0.09087 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 1.20782 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.35387
39 15F-1 -1.10372 0.00000 0.00000 -1.08723 0.00000
40 15F+2 0.00000 0.00000 1.25345 0.00000 0.00000
41 15F-2 0.00000 1.48717 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 -0.49216
43 15F-3 -0.56032 0.00000 0.00000 0.15181 0.00000
44 16F 0 0.00000 0.00000 0.15116 0.00000 0.00000
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.09959
46 16F-1 -0.36918 0.00000 0.00000 0.56025 0.00000
47 16F+2 0.00000 0.00000 0.21272 0.00000 0.00000
48 16F-2 0.00000 -0.15075 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 -0.04284
50 16F-3 0.27288 0.00000 0.00000 -0.17778 0.00000
51 2 H 1S -0.17411 0.00000 0.01637 0.10582 0.00000
52 2S 1.50675 0.00000 -2.17202 0.56416 0.00000
53 3S -0.73720 0.00000 -5.80579 4.56154 0.00000
54 4S -0.35964 0.00000 -0.19456 0.32400 0.00000
55 5PX 0.00000 -0.05391 0.00000 0.00000 -0.00754
56 5PY -0.02708 0.00000 -0.00229 0.09172 0.00000
57 5PZ 0.06725 0.00000 0.07104 -0.07546 0.00000
58 6PX 0.00000 1.05900 0.00000 0.00000 -0.78774
59 6PY -0.33295 0.00000 0.33279 -1.59185 0.00000
60 6PZ -0.73378 0.00000 -1.94902 1.02086 0.00000
61 7PX 0.00000 0.35450 0.00000 0.00000 -0.43896
62 7PY 0.33024 0.00000 0.99210 -1.81707 0.00000
63 7PZ -0.67745 0.00000 -1.58802 1.23025 0.00000
64 8D 0 0.01639 0.00000 -0.02014 0.00518 0.00000
65 8D+1 0.00000 -0.00479 0.00000 0.00000 -0.01455
66 8D-1 -0.02447 0.00000 0.04816 0.01257 0.00000
67 8D+2 -0.03727 0.00000 0.04148 -0.00298 0.00000
68 8D-2 0.00000 -0.00292 0.00000 0.00000 0.00215
69 9D 0 -0.75745 0.00000 -0.77384 -0.12000 0.00000
70 9D+1 0.00000 0.62819 0.00000 0.00000 -0.47012
71 9D-1 0.46120 0.00000 0.25926 -0.72352 0.00000
72 9D+2 0.01316 0.00000 -0.28861 -0.74714 0.00000
73 9D-2 0.00000 -0.58563 0.00000 0.00000 0.55452
74 3 H 1S 0.17411 0.00000 0.01637 -0.10582 0.00000
75 2S -1.50675 0.00000 -2.17202 -0.56416 0.00000
76 3S 0.73720 0.00000 -5.80579 -4.56154 0.00000
77 4S 0.35964 0.00000 -0.19456 -0.32400 0.00000
78 5PX 0.00000 0.05391 0.00000 0.00000 -0.00754
79 5PY -0.02708 0.00000 0.00229 0.09172 0.00000
80 5PZ -0.06725 0.00000 0.07104 0.07546 0.00000
81 6PX 0.00000 -1.05900 0.00000 0.00000 -0.78774
82 6PY -0.33295 0.00000 -0.33279 -1.59185 0.00000
83 6PZ 0.73378 0.00000 -1.94902 -1.02086 0.00000
84 7PX 0.00000 -0.35450 0.00000 0.00000 -0.43896
85 7PY 0.33024 0.00000 -0.99210 -1.81707 0.00000
86 7PZ 0.67745 0.00000 -1.58802 -1.23025 0.00000
87 8D 0 -0.01639 0.00000 -0.02014 -0.00518 0.00000
88 8D+1 0.00000 0.00479 0.00000 0.00000 -0.01455
89 8D-1 -0.02447 0.00000 -0.04816 0.01257 0.00000
90 8D+2 0.03727 0.00000 0.04148 0.00298 0.00000
91 8D-2 0.00000 -0.00292 0.00000 0.00000 -0.00215
92 9D 0 0.75745 0.00000 -0.77384 0.12000 0.00000
93 9D+1 0.00000 -0.62819 0.00000 0.00000 -0.47012
94 9D-1 0.46120 0.00000 -0.25926 -0.72352 0.00000
95 9D+2 -0.01316 0.00000 -0.28861 0.74714 0.00000
96 9D-2 0.00000 -0.58563 0.00000 0.00000 -0.55452
76 77 78 79 80
(A1)--V (B2)--V (A1)--V (B2)--V (A2)--V
Eigenvalues -- 2.69367 2.88908 3.32456 3.46561 3.89881
1 1 P 1S 0.00000 0.00000 -0.00156 0.00000 0.00000
2 2S -0.25197 0.00000 -0.61732 0.00000 0.00000
3 3S -0.49007 0.00000 -1.07538 0.00000 0.00000
4 4S -0.27777 0.00000 0.07684 0.00000 0.00000
5 5S 8.75731 0.00000 14.72503 0.00000 0.00000
6 6S 0.90371 0.00000 1.08536 0.00000 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 -0.61687 0.00000 0.57160 0.00000
9 7PZ -0.68519 0.00000 -0.35821 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 -4.18274 0.00000 5.62242 0.00000
12 8PZ -3.70718 0.00000 -3.38154 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 1.81281 0.00000 -1.63854 0.00000
15 9PZ 1.98693 0.00000 1.05103 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 -4.81741 0.00000 3.52197 0.00000
18 10PZ -3.04007 0.00000 -6.21190 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 -0.38920 0.00000 -0.05310 0.00000
21 11PZ -0.19660 0.00000 0.06357 0.00000 0.00000
22 12D 0 1.35420 0.00000 1.29969 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 3.13595 0.00000 -4.07777 0.00000
25 12D+2 -0.68528 0.00000 -1.64922 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.06439
27 13D 0 0.01356 0.00000 -0.04393 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.23383 0.00000 -0.50123 0.00000
30 13D+2 -0.07812 0.00000 -0.06224 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 -0.01203
32 14D 0 0.18269 0.00000 0.63335 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.95052 0.00000 -0.55117 0.00000
35 14D+2 -0.28369 0.00000 -0.61641 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.08823
37 15F 0 -0.06660 0.00000 0.09830 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 -0.89173 0.00000 0.63788 0.00000
40 15F+2 0.67686 0.00000 0.29488 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 -0.03228
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.51194 0.00000 -0.33498 0.00000
44 16F 0 -0.10413 0.00000 0.01335 0.00000 0.00000
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 16F-1 0.00000 -0.37256 0.00000 0.90155 0.00000
47 16F+2 0.13725 0.00000 0.94255 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.01683
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
50 16F-3 0.00000 -0.00318 0.00000 -0.21450 0.00000
51 2 H 1S -0.35491 0.58410 1.11969 0.98826 0.00000
52 2S -1.47627 2.09310 -4.43549 -5.56579 0.00000
53 3S -4.00228 6.51159 -5.95307 -3.06697 0.00000
54 4S -0.13189 0.49932 -0.13544 -0.12956 0.00000
55 5PX 0.00000 0.00000 0.00000 0.00000 0.02866
56 5PY 0.01144 0.08117 0.03942 0.05641 0.00000
57 5PZ 0.02160 -0.01632 -0.07850 -0.02816 0.00000
58 6PX 0.00000 0.00000 0.00000 0.00000 -0.01957
59 6PY 1.04249 -1.11177 1.24534 1.59583 0.00000
60 6PZ -0.36413 1.12539 -0.90708 -1.69379 0.00000
61 7PX 0.00000 0.00000 0.00000 0.00000 0.05354
62 7PY 0.90026 -1.24871 1.32779 0.51673 0.00000
63 7PZ -0.55381 1.31422 -0.85285 -0.85234 0.00000
64 8D 0 -0.03155 0.08178 -0.00495 0.09077 0.00000
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.50744
66 8D-1 0.19236 -0.18603 -0.05870 -0.11325 0.00000
67 8D+2 0.06363 -0.10296 -0.13552 -0.02065 0.00000
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.61359
69 9D 0 0.31898 0.03061 0.05594 -0.19681 0.00000
70 9D+1 0.00000 0.00000 0.00000 0.00000 -0.25926
71 9D-1 -0.18218 -0.10427 0.01610 0.60419 0.00000
72 9D+2 0.14628 0.17283 0.18663 -0.09346 0.00000
73 9D-2 0.00000 0.00000 0.00000 0.00000 -0.35136
74 3 H 1S -0.35491 -0.58410 1.11969 -0.98826 0.00000
75 2S -1.47627 -2.09310 -4.43549 5.56579 0.00000
76 3S -4.00228 -6.51159 -5.95307 3.06697 0.00000
77 4S -0.13189 -0.49932 -0.13544 0.12956 0.00000
78 5PX 0.00000 0.00000 0.00000 0.00000 -0.02866
79 5PY -0.01144 0.08117 -0.03942 0.05641 0.00000
80 5PZ 0.02160 0.01632 -0.07850 0.02816 0.00000
81 6PX 0.00000 0.00000 0.00000 0.00000 0.01957
82 6PY -1.04249 -1.11177 -1.24534 1.59583 0.00000
83 6PZ -0.36413 -1.12539 -0.90708 1.69379 0.00000
84 7PX 0.00000 0.00000 0.00000 0.00000 -0.05354
85 7PY -0.90026 -1.24871 -1.32779 0.51673 0.00000
86 7PZ -0.55381 -1.31422 -0.85285 0.85234 0.00000
87 8D 0 -0.03155 -0.08178 -0.00495 -0.09077 0.00000
88 8D+1 0.00000 0.00000 0.00000 0.00000 -0.50744
89 8D-1 -0.19236 -0.18603 0.05870 -0.11325 0.00000
90 8D+2 0.06363 0.10296 -0.13552 0.02065 0.00000
91 8D-2 0.00000 0.00000 0.00000 0.00000 0.61359
92 9D 0 0.31898 -0.03061 0.05594 0.19681 0.00000
93 9D+1 0.00000 0.00000 0.00000 0.00000 0.25926
94 9D-1 0.18218 -0.10427 -0.01610 0.60419 0.00000
95 9D+2 0.14628 -0.17283 0.18663 0.09346 0.00000
96 9D-2 0.00000 0.00000 0.00000 0.00000 -0.35136
81 82 83 84 85
(B2)--V (A1)--V (B1)--V (B2)--V (B1)--V
Eigenvalues -- 3.94830 3.96915 4.02734 4.14694 4.21359
1 1 P 1S 0.00000 -0.00172 0.00000 0.00000 0.00000
2 2S 0.00000 0.00256 0.00000 0.00000 0.00000
3 3S 0.00000 -0.04607 0.00000 0.00000 0.00000
4 4S 0.00000 -0.15664 0.00000 0.00000 0.00000
5 5S 0.00000 3.97291 0.00000 0.00000 0.00000
6 6S 0.00000 0.70716 0.00000 0.00000 0.00000
7 7PX 0.00000 0.00000 0.01018 0.00000 0.02268
8 7PY -0.01604 0.00000 0.00000 -0.00355 0.00000
9 7PZ 0.00000 -0.09352 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.04113 0.00000 0.02887
11 8PY -0.13570 0.00000 0.00000 -0.09687 0.00000
12 8PZ 0.00000 -0.79835 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 -0.01464 0.00000 0.02126
14 9PY 0.07573 0.00000 0.00000 0.07840 0.00000
15 9PZ 0.00000 0.24582 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.14676 0.00000 1.31220
17 10PY -0.27815 0.00000 0.00000 1.71996 0.00000
18 10PZ 0.00000 -2.04847 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00459 0.00000 0.04898
20 11PY 0.09455 0.00000 0.00000 0.12907 0.00000
21 11PZ 0.00000 -0.06660 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.45961 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.06214 0.00000 -0.32864
24 12D-1 0.25607 0.00000 0.00000 0.04130 0.00000
25 12D+2 0.00000 -0.11236 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 -0.08651 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00521 0.00000 0.24524
29 13D-1 -0.01885 0.00000 0.00000 -0.02019 0.00000
30 13D+2 0.00000 -0.07735 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.29137 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.06499 0.00000 -0.50041
34 14D-1 0.00520 0.00000 0.00000 -0.20494 0.00000
35 14D+2 0.00000 0.05856 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 -0.06398 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.17901 0.00000 -0.27995
39 15F-1 0.05322 0.00000 0.00000 0.41493 0.00000
40 15F+2 0.00000 0.17024 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.20375 0.00000 0.31460
43 15F-3 -0.03302 0.00000 0.00000 0.29380 0.00000
44 16F 0 0.00000 0.08010 0.00000 0.00000 0.00000
45 16F+1 0.00000 0.00000 -0.29820 0.00000 0.24417
46 16F-1 -0.11161 0.00000 0.00000 -0.40547 0.00000
47 16F+2 0.00000 0.01252 0.00000 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 -0.26126 0.00000 -0.27518
50 16F-3 0.14512 0.00000 0.00000 -0.31991 0.00000
51 2 H 1S -0.03841 0.06444 0.00000 -0.11928 0.00000
52 2S 0.17776 -0.60832 0.00000 0.31140 0.00000
53 3S 1.21601 -2.06530 0.00000 -1.65191 0.00000
54 4S 0.00684 -0.11741 0.00000 -0.13480 0.00000
55 5PX 0.00000 0.00000 -0.02552 0.00000 0.20047
56 5PY 0.07322 -0.10820 0.00000 -0.04501 0.00000
57 5PZ 0.06021 0.00287 0.00000 0.08536 0.00000
58 6PX 0.00000 0.00000 0.02703 0.00000 -0.11468
59 6PY -0.21263 0.40735 0.00000 0.09580 0.00000
60 6PZ -0.00834 -0.17065 0.00000 -0.07514 0.00000
61 7PX 0.00000 0.00000 -0.09796 0.00000 -0.78385
62 7PY -0.74585 0.66921 0.00000 -0.04333 0.00000
63 7PZ -0.06811 -0.15967 0.00000 -0.73084 0.00000
64 8D 0 0.05003 -0.52978 0.00000 0.81186 0.00000
65 8D+1 0.00000 0.00000 0.67389 0.00000 0.48196
66 8D-1 -0.31017 -0.40737 0.00000 0.22526 0.00000
67 8D+2 0.73798 0.42955 0.00000 0.05318 0.00000
68 8D-2 0.00000 0.00000 0.44929 0.00000 -0.68883
69 9D 0 -0.12869 0.34407 0.00000 -0.42817 0.00000
70 9D+1 0.00000 0.00000 -0.38255 0.00000 -0.30097
71 9D-1 0.23701 0.22234 0.00000 -0.13647 0.00000
72 9D+2 -0.53897 -0.14490 0.00000 0.05979 0.00000
73 9D-2 0.00000 0.00000 -0.23583 0.00000 0.38139
74 3 H 1S 0.03841 0.06444 0.00000 0.11928 0.00000
75 2S -0.17776 -0.60832 0.00000 -0.31140 0.00000
76 3S -1.21601 -2.06530 0.00000 1.65191 0.00000
77 4S -0.00684 -0.11741 0.00000 0.13480 0.00000
78 5PX 0.00000 0.00000 -0.02552 0.00000 0.20047
79 5PY 0.07322 0.10820 0.00000 -0.04501 0.00000
80 5PZ -0.06021 0.00287 0.00000 -0.08536 0.00000
81 6PX 0.00000 0.00000 0.02703 0.00000 -0.11468
82 6PY -0.21263 -0.40735 0.00000 0.09580 0.00000
83 6PZ 0.00834 -0.17065 0.00000 0.07514 0.00000
84 7PX 0.00000 0.00000 -0.09796 0.00000 -0.78385
85 7PY -0.74585 -0.66921 0.00000 -0.04333 0.00000
86 7PZ 0.06811 -0.15967 0.00000 0.73084 0.00000
87 8D 0 -0.05003 -0.52978 0.00000 -0.81186 0.00000
88 8D+1 0.00000 0.00000 0.67389 0.00000 0.48196
89 8D-1 -0.31017 0.40737 0.00000 0.22526 0.00000
90 8D+2 -0.73798 0.42955 0.00000 -0.05318 0.00000
91 8D-2 0.00000 0.00000 -0.44929 0.00000 0.68883
92 9D 0 0.12869 0.34407 0.00000 0.42817 0.00000
93 9D+1 0.00000 0.00000 -0.38255 0.00000 -0.30097
94 9D-1 0.23701 -0.22234 0.00000 -0.13647 0.00000
95 9D+2 0.53897 -0.14490 0.00000 -0.05979 0.00000
96 9D-2 0.00000 0.00000 0.23583 0.00000 -0.38139
86 87 88 89 90
(A2)--V (A1)--V (B1)--V (A2)--V (A1)--V
Eigenvalues -- 4.23663 4.41508 4.41893 4.46485 4.46818
1 1 P 1S 0.00000 0.00788 0.00000 0.00000 0.01353
2 2S 0.00000 0.19526 0.00000 0.00000 1.08722
3 3S 0.00000 0.57259 0.00000 0.00000 2.07762
4 4S 0.00000 0.05148 0.00000 0.00000 -0.82081
5 5S 0.00000 2.57330 0.00000 0.00000 -0.83881
6 6S 0.00000 1.00173 0.00000 0.00000 0.21519
7 7PX 0.00000 0.00000 -0.09797 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 -0.08211 0.00000 0.00000 -0.10643
10 8PX 0.00000 0.00000 -1.00465 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 -0.84135 0.00000 0.00000 -0.01572
13 9PX 0.00000 0.00000 0.31046 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.09163 0.00000 0.00000 0.13511
16 10PX 0.00000 0.00000 -0.89703 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 -1.99513 0.00000 0.00000 1.41594
19 11PX 0.00000 0.00000 0.05386 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 -0.16191 0.00000 0.00000 -0.02208
22 12D 0 0.00000 1.12742 0.00000 0.00000 -0.70530
23 12D+1 0.00000 0.00000 0.99229 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.59362 0.00000 0.00000 -0.13541
26 12D-2 0.03887 0.00000 0.00000 -1.08691 0.00000
27 13D 0 0.00000 -0.17085 0.00000 0.00000 -0.02337
28 13D+1 0.00000 0.00000 -0.00110 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 -0.06244 0.00000 0.00000 0.22952
31 13D-2 -0.24416 0.00000 0.00000 0.07335 0.00000
32 14D 0 0.00000 0.55837 0.00000 0.00000 -0.56378
33 14D+1 0.00000 0.00000 0.16987 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.11445 0.00000 0.00000 -0.01895
36 14D-2 0.39754 0.00000 0.00000 -0.30047 0.00000
37 15F 0 0.00000 0.06011 0.00000 0.00000 -0.13107
38 15F+1 0.00000 0.00000 -0.11816 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 -0.14616 0.00000 0.00000 -0.32035
41 15F-2 0.58096 0.00000 0.00000 0.06770 0.00000
42 15F+3 0.00000 0.00000 0.13407 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
44 16F 0 0.00000 -0.57178 0.00000 0.00000 0.33613
45 16F+1 0.00000 0.00000 -0.27466 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+2 0.00000 -0.19493 0.00000 0.00000 -0.01703
48 16F-2 -0.28464 0.00000 0.00000 0.63731 0.00000
49 16F+3 0.00000 0.00000 0.29971 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
51 2 H 1S 0.00000 -0.02493 0.00000 0.00000 -0.08333
52 2S 0.00000 0.17375 0.00000 0.00000 0.76941
53 3S 0.00000 -2.03869 0.00000 0.00000 -0.33779
54 4S 0.00000 -0.17351 0.00000 0.00000 -0.09827
55 5PX -0.08762 0.00000 -1.00400 -1.03028 0.00000
56 5PY 0.00000 -0.92022 0.00000 0.00000 -0.07791
57 5PZ 0.00000 -0.17904 0.00000 0.00000 0.71826
58 6PX 0.25308 0.00000 1.30455 1.30324 0.00000
59 6PY 0.00000 1.16318 0.00000 0.00000 -0.20350
60 6PZ 0.00000 0.30898 0.00000 0.00000 -0.64706
61 7PX -0.60814 0.00000 0.35032 0.55776 0.00000
62 7PY 0.00000 0.90749 0.00000 0.00000 0.06557
63 7PZ 0.00000 0.03347 0.00000 0.00000 -0.77285
64 8D 0 0.00000 -0.14330 0.00000 0.00000 0.22680
65 8D+1 0.66511 0.00000 0.08426 -0.04180 0.00000
66 8D-1 0.00000 0.01841 0.00000 0.00000 -0.49893
67 8D+2 0.00000 -0.31061 0.00000 0.00000 -0.25470
68 8D-2 -0.56227 0.00000 -0.16624 0.07735 0.00000
69 9D 0 0.00000 0.35458 0.00000 0.00000 -0.34127
70 9D+1 -0.25576 0.00000 0.28220 0.42329 0.00000
71 9D-1 0.00000 0.21222 0.00000 0.00000 0.53306
72 9D+2 0.00000 0.46370 0.00000 0.00000 0.15637
73 9D-2 0.24069 0.00000 -0.33714 -0.39935 0.00000
74 3 H 1S 0.00000 -0.02493 0.00000 0.00000 -0.08333
75 2S 0.00000 0.17375 0.00000 0.00000 0.76941
76 3S 0.00000 -2.03869 0.00000 0.00000 -0.33779
77 4S 0.00000 -0.17351 0.00000 0.00000 -0.09827
78 5PX 0.08762 0.00000 -1.00400 1.03028 0.00000
79 5PY 0.00000 0.92022 0.00000 0.00000 0.07791
80 5PZ 0.00000 -0.17904 0.00000 0.00000 0.71826
81 6PX -0.25308 0.00000 1.30455 -1.30324 0.00000
82 6PY 0.00000 -1.16318 0.00000 0.00000 0.20350
83 6PZ 0.00000 0.30898 0.00000 0.00000 -0.64706
84 7PX 0.60814 0.00000 0.35032 -0.55776 0.00000
85 7PY 0.00000 -0.90749 0.00000 0.00000 -0.06557
86 7PZ 0.00000 0.03347 0.00000 0.00000 -0.77285
87 8D 0 0.00000 -0.14330 0.00000 0.00000 0.22680
88 8D+1 -0.66511 0.00000 0.08426 0.04180 0.00000
89 8D-1 0.00000 -0.01841 0.00000 0.00000 0.49893
90 8D+2 0.00000 -0.31061 0.00000 0.00000 -0.25470
91 8D-2 -0.56227 0.00000 0.16624 0.07735 0.00000
92 9D 0 0.00000 0.35458 0.00000 0.00000 -0.34127
93 9D+1 0.25576 0.00000 0.28220 -0.42329 0.00000
94 9D-1 0.00000 -0.21222 0.00000 0.00000 -0.53306
95 9D+2 0.00000 0.46370 0.00000 0.00000 0.15637
96 9D-2 0.24069 0.00000 0.33714 -0.39935 0.00000
91 92 93 94 95
(B2)--V (A1)--V (B2)--V (A1)--V (B2)--V
Eigenvalues -- 4.48857 4.56516 4.73829 4.74447 5.24240
1 1 P 1S 0.00000 -0.00295 0.00000 -0.01838 0.00000
2 2S 0.00000 0.09360 0.00000 -1.44606 0.00000
3 3S 0.00000 0.06910 0.00000 -2.54440 0.00000
4 4S 0.00000 -0.15554 0.00000 1.48853 0.00000
5 5S 0.00000 0.94568 0.00000 14.08290 0.00000
6 6S 0.00000 0.02758 0.00000 2.69465 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY -0.09136 0.00000 -0.00744 0.00000 -0.13964
9 7PZ 0.00000 -0.12320 0.00000 0.03386 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY -1.22283 0.00000 0.59994 0.00000 -5.08936
12 8PZ 0.00000 -0.94469 0.00000 -1.05188 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.19655 0.00000 -0.22279 0.00000 0.30947
15 9PZ 0.00000 0.42666 0.00000 -0.18690 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY -2.05533 0.00000 -2.22529 0.00000 -5.57392
18 10PZ 0.00000 -0.46858 0.00000 -6.06363 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY -0.06068 0.00000 -0.39837 0.00000 -0.20503
21 11PZ 0.00000 0.06242 0.00000 -0.29657 0.00000
22 12D 0 0.00000 1.17132 0.00000 0.26370 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.33054 0.00000 -0.34005 0.00000 3.65697
25 12D+2 0.00000 0.53656 0.00000 -1.12552 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.15815 0.00000 0.11758 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.04571 0.00000 -0.48015 0.00000 1.33762
30 13D+2 0.00000 0.15843 0.00000 -0.04418 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 -0.09391 0.00000 0.49170 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.30825 0.00000 0.67021 0.00000 1.17617
35 14D+2 0.00000 -0.03814 0.00000 -0.94763 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 -0.63798 0.00000 -0.09987 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.14432 0.00000 0.56040 0.00000 -0.78717
40 15F+2 0.00000 -0.24160 0.00000 -0.06314 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 0.04928 0.00000 -0.22067 0.00000 0.35599
44 16F 0 0.00000 -0.24277 0.00000 0.28949 0.00000
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 16F-1 0.32766 0.00000 -0.11502 0.00000 -0.61463
47 16F+2 0.00000 -0.09061 0.00000 0.69537 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 0.23598 0.00000 -0.00029 0.00000 0.17838
51 2 H 1S -0.03681 0.06578 -0.01812 0.46074 -0.81321
52 2S 0.25680 -0.14722 -1.06301 -1.97966 4.97500
53 3S 2.08297 -0.42130 4.33388 -7.29708 6.92627
54 4S 0.10698 -0.00564 0.54434 -0.38619 0.38120
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY -0.47160 -0.33793 0.87250 -0.36287 0.46313
57 5PZ -0.91848 -0.34619 -0.46594 0.68549 -0.26942
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
59 6PY 0.42400 0.88907 -0.54610 0.92552 -2.58398
60 6PZ 1.23867 0.84173 0.14923 -1.21418 2.28714
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
62 7PY -0.15004 0.11606 -1.15127 1.09104 -1.39386
63 7PZ 0.74964 -0.15338 0.86084 -1.13984 1.28383
64 8D 0 0.04119 0.65118 -0.02174 0.04379 0.24869
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
66 8D-1 -0.02461 -0.26124 0.41143 0.36398 -0.86357
67 8D+2 0.05202 0.47823 0.18288 0.37247 -0.40001
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D 0 0.49716 0.07866 0.00097 -0.13458 -0.01130
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
71 9D-1 -0.19006 0.07503 -0.38345 -0.03138 -0.38859
72 9D+2 0.17218 0.02533 -0.34904 -0.15495 -0.19491
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
74 3 H 1S 0.03681 0.06578 0.01812 0.46074 0.81321
75 2S -0.25680 -0.14722 1.06301 -1.97966 -4.97500
76 3S -2.08297 -0.42130 -4.33388 -7.29708 -6.92627
77 4S -0.10698 -0.00564 -0.54434 -0.38619 -0.38120
78 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
79 5PY -0.47160 0.33793 0.87250 0.36287 0.46313
80 5PZ 0.91848 -0.34619 0.46594 0.68549 0.26942
81 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
82 6PY 0.42400 -0.88907 -0.54610 -0.92552 -2.58398
83 6PZ -1.23867 0.84173 -0.14923 -1.21418 -2.28714
84 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
85 7PY -0.15004 -0.11606 -1.15127 -1.09104 -1.39386
86 7PZ -0.74964 -0.15338 -0.86084 -1.13984 -1.28383
87 8D 0 -0.04119 0.65118 0.02174 0.04379 -0.24869
88 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
89 8D-1 -0.02461 0.26124 0.41143 -0.36398 -0.86357
90 8D+2 -0.05202 0.47823 -0.18288 0.37247 0.40001
91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
92 9D 0 -0.49716 0.07866 -0.00097 -0.13458 0.01130
93 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
94 9D-1 -0.19006 -0.07503 -0.38345 0.03138 -0.38859
95 9D+2 -0.17218 0.02533 0.34904 -0.15495 0.19491
96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
96
(A1)--V
Eigenvalues -- 6.66104
1 1 P 1S 0.19089
2 2S 4.20336
3 3S 10.77006
4 4S -4.50304
5 5S 1.89543
6 6S -0.26348
7 7PX 0.00000
8 7PY 0.00000
9 7PZ -0.26963
10 8PX 0.00000
11 8PY 0.00000
12 8PZ -6.46777
13 9PX 0.00000
14 9PY 0.00000
15 9PZ 0.65522
16 10PX 0.00000
17 10PY 0.00000
18 10PZ 0.54856
19 11PX 0.00000
20 11PY 0.00000
21 11PZ 0.12883
22 12D 0 0.81825
23 12D+1 0.00000
24 12D-1 0.00000
25 12D+2 -1.34325
26 12D-2 0.00000
27 13D 0 0.47596
28 13D+1 0.00000
29 13D-1 0.00000
30 13D+2 -0.91396
31 13D-2 0.00000
32 14D 0 -0.48919
33 14D+1 0.00000
34 14D-1 0.00000
35 14D+2 0.42369
36 14D-2 0.00000
37 15F 0 0.26040
38 15F+1 0.00000
39 15F-1 0.00000
40 15F+2 1.16462
41 15F-2 0.00000
42 15F+3 0.00000
43 15F-3 0.00000
44 16F 0 -0.04763
45 16F+1 0.00000
46 16F-1 0.00000
47 16F+2 -0.17239
48 16F-2 0.00000
49 16F+3 0.00000
50 16F-3 0.00000
51 2 H 1S 0.72452
52 2S -4.60933
53 3S -1.05876
54 4S -0.03809
55 5PX 0.00000
56 5PY -0.16882
57 5PZ 0.16077
58 6PX 0.00000
59 6PY 2.74158
60 6PZ -2.51503
61 7PX 0.00000
62 7PY 0.67438
63 7PZ -0.94540
64 8D 0 -0.14033
65 8D+1 0.00000
66 8D-1 0.61929
67 8D+2 0.36238
68 8D-2 0.00000
69 9D 0 -0.25902
70 9D+1 0.00000
71 9D-1 0.89506
72 9D+2 0.50012
73 9D-2 0.00000
74 3 H 1S 0.72452
75 2S -4.60933
76 3S -1.05876
77 4S -0.03809
78 5PX 0.00000
79 5PY 0.16882
80 5PZ 0.16077
81 6PX 0.00000
82 6PY -2.74158
83 6PZ -2.51503
84 7PX 0.00000
85 7PY -0.67438
86 7PZ -0.94540
87 8D 0 -0.14033
88 8D+1 0.00000
89 8D-1 -0.61929
90 8D+2 0.36238
91 8D-2 0.00000
92 9D 0 -0.25902
93 9D+1 0.00000
94 9D-1 -0.89506
95 9D+2 0.50012
96 9D-2 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 P 1S 1.08143
2 2S -0.29346 1.06123
3 3S 0.04414 -0.16614 0.32522
4 4S -0.01318 0.04366 0.03727 0.00840
5 5S 0.02390 -0.09456 0.21103 0.02636 0.15665
6 6S -0.00016 0.00039 -0.00117 0.00025 0.00497
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 -0.00322 0.01377 -0.02582 -0.00733 -0.03946
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 0.00742 -0.03036 0.07061 0.01227 0.10150
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 0.00271 -0.01030 0.01981 0.00315 0.02930
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 0.00838 -0.03200 0.06591 0.00983 0.07453
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 0.00065 -0.00250 0.00545 0.00071 0.00455
22 12D 0 -0.00007 0.00046 -0.00147 -0.00037 -0.00353
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 0.00018 -0.00080 0.00232 0.00057 0.00555
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00011 -0.00036 -0.00006 -0.00020 -0.00262
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 -0.00031 0.00108 -0.00177 0.00010 0.00309
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 -0.00046 0.00167 -0.00332 -0.00048 -0.00355
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 0.00051 -0.00184 0.00351 0.00044 0.00285
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00006 -0.00023 0.00054 0.00002 -0.00036
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 0.00039 -0.00142 0.00272 0.00018 -0.00014
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 -0.00002 0.00004 -0.00006 0.00000 0.00010
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 -0.00011 0.00040 -0.00097 -0.00012 -0.00063
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 0.00304 -0.01126 0.02284 0.00155 -0.00124
52 2S 0.00368 -0.01375 0.02962 0.00164 -0.00778
53 3S 0.00029 0.00020 -0.00510 -0.00166 -0.01687
54 4S 0.00015 -0.00055 0.00127 0.00010 0.00010
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY -0.00026 0.00097 -0.00198 -0.00016 -0.00029
57 5PZ 0.00032 -0.00120 0.00254 0.00027 0.00119
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
59 6PY -0.00023 0.00102 -0.00312 -0.00030 -0.00058
60 6PZ 0.00060 -0.00238 0.00565 0.00068 0.00361
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
62 7PY -0.00010 0.00021 0.00039 0.00002 -0.00045
63 7PZ -0.00006 0.00039 -0.00164 -0.00022 -0.00105
64 8D 0 0.00005 -0.00019 0.00036 0.00005 0.00030
65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
66 8D-1 -0.00012 0.00042 -0.00094 -0.00009 -0.00031
67 8D+2 -0.00004 0.00014 -0.00036 -0.00003 0.00002
68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D 0 0.00005 -0.00017 0.00020 0.00003 0.00028
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
71 9D-1 0.00003 -0.00007 0.00013 -0.00002 -0.00039
72 9D+2 0.00006 -0.00018 0.00023 0.00001 -0.00009
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
74 3 H 1S 0.00304 -0.01126 0.02284 0.00155 -0.00124
75 2S 0.00368 -0.01375 0.02962 0.00164 -0.00778
76 3S 0.00029 0.00020 -0.00510 -0.00166 -0.01687
77 4S 0.00015 -0.00055 0.00127 0.00010 0.00010
78 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
79 5PY 0.00026 -0.00097 0.00198 0.00016 0.00029
80 5PZ 0.00032 -0.00120 0.00254 0.00027 0.00119
81 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
82 6PY 0.00023 -0.00102 0.00312 0.00030 0.00058
83 6PZ 0.00060 -0.00238 0.00565 0.00068 0.00361
84 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
85 7PY 0.00010 -0.00021 -0.00039 -0.00002 0.00045
86 7PZ -0.00006 0.00039 -0.00164 -0.00022 -0.00105
87 8D 0 0.00005 -0.00019 0.00036 0.00005 0.00030
88 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
89 8D-1 0.00012 -0.00042 0.00094 0.00009 0.00031
90 8D+2 -0.00004 0.00014 -0.00036 -0.00003 0.00002
91 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
92 9D 0 0.00005 -0.00017 0.00020 0.00003 0.00028
93 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
94 9D-1 -0.00003 0.00007 -0.00013 0.00002 0.00039
95 9D+2 0.00006 -0.00018 0.00023 0.00001 -0.00009
96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6S 0.00169
7 7PX 0.00000 0.97220
8 7PY 0.00000 0.00000 0.94936
9 7PZ -0.00787 0.00000 0.00000 0.95925
10 8PX 0.00000 -0.12645 0.00000 0.00000 0.29537
11 8PY 0.00000 0.00000 -0.06503 0.00000 0.00000
12 8PZ 0.01610 0.00000 0.00000 -0.08279 0.00000
13 9PX 0.00000 0.04216 0.00000 0.00000 0.08030
14 9PY 0.00000 0.00000 0.05909 0.00000 0.00000
15 9PZ 0.00466 0.00000 0.00000 0.05108 0.00000
16 10PX 0.00000 -0.09290 0.00000 0.00000 0.23019
17 10PY 0.00000 0.00000 -0.02734 0.00000 0.00000
18 10PZ 0.00909 0.00000 0.00000 -0.04632 0.00000
19 11PX 0.00000 -0.00662 0.00000 0.00000 0.01480
20 11PY 0.00000 0.00000 0.00086 0.00000 0.00000
21 11PZ 0.00028 0.00000 0.00000 -0.00189 0.00000
22 12D 0 -0.00075 0.00000 0.00000 0.00550 0.00000
23 12D+1 0.00000 0.00383 0.00000 0.00000 -0.00503
24 12D-1 0.00000 0.00000 0.01600 0.00000 0.00000
25 12D+2 0.00118 0.00000 0.00000 -0.00548 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 -0.00076 0.00000 0.00000 0.00230 0.00000
28 13D+1 0.00000 0.00066 0.00000 0.00000 -0.00370
29 13D-1 0.00000 0.00000 0.01046 0.00000 0.00000
30 13D+2 0.00125 0.00000 0.00000 -0.00527 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 -0.00040 0.00000 0.00000 0.00175 0.00000
33 14D+1 0.00000 0.00179 0.00000 0.00000 -0.00485
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96 9D-2 0.00000 0.00000 0.00001 0.00000 0.00000
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80 5PZ -0.00001 -0.00001 0.00000 0.00000 0.00000
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82 6PY -0.00003 -0.00002 0.00000 -0.00001 0.00000
83 6PZ -0.00001 -0.00001 0.00000 0.00001 0.00000
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71 9D-1 0.00003
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73 9D-2 0.00000 0.00000 0.00000
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75 2S -0.00010 0.00020 0.00000 0.05238 0.08340
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85 7PY -0.00002 -0.00001 0.00000 -0.00037 -0.00064
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80 5PZ 0.00107 0.00011 0.00000 0.00007 0.00008
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85 7PY -0.00028 -0.00001 0.00000 -0.00003 -0.00001
86 7PZ -0.00024 -0.00003 0.00000 -0.00002 -0.00003
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90 8D+2 -0.00012 -0.00001 0.00000 -0.00001 -0.00001
91 8D-2 0.00000 0.00000 0.00001 0.00000 0.00000
92 9D 0 -0.00015 -0.00001 0.00000 -0.00001 0.00000
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94 9D-1 -0.00073 -0.00006 0.00000 -0.00004 -0.00004
95 9D+2 0.00025 0.00002 0.00000 0.00002 0.00001
96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 6PX 0.00027
82 6PY 0.00000 0.00015
83 6PZ 0.00000 0.00004 0.00014
84 7PX 0.00001 0.00000 0.00000 0.00000
85 7PY 0.00000 -0.00006 0.00000 0.00000 0.00003
86 7PZ 0.00000 -0.00001 -0.00004 0.00000 0.00000
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90 8D+2 0.00000 -0.00002 0.00000 0.00000 0.00001
91 8D-2 0.00002 0.00000 0.00000 0.00000 0.00000
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92 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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95 9D+2 0.00000 0.00000 0.00000 -0.00001 0.00000
96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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96 9D-2 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 P 1S 1.08143
2 2S -0.29346 1.06123
3 3S 0.04414 -0.16614 0.32522
4 4S -0.01318 0.04366 0.03727 0.00840
5 5S 0.02390 -0.09456 0.21103 0.02636 0.15665
6 6S -0.00016 0.00039 -0.00117 0.00025 0.00497
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 -0.00322 0.01377 -0.02582 -0.00733 -0.03946
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 0.00742 -0.03036 0.07061 0.01227 0.10150
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 0.00271 -0.01030 0.01981 0.00315 0.02930
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 0.00838 -0.03200 0.06591 0.00983 0.07453
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20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00065 -0.00250 0.00545 0.00071 0.00455
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30 13D+2 -0.00031 0.00108 -0.00177 0.00010 0.00309
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51 2 H 1S 0.00304 -0.01126 0.02284 0.00155 -0.00124
52 2S 0.00368 -0.01375 0.02962 0.00164 -0.00778
53 3S 0.00029 0.00020 -0.00510 -0.00166 -0.01687
54 4S 0.00015 -0.00055 0.00127 0.00010 0.00010
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56 5PY -0.00026 0.00097 -0.00198 -0.00016 -0.00029
57 5PZ 0.00032 -0.00120 0.00254 0.00027 0.00119
58 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
59 6PY -0.00023 0.00102 -0.00312 -0.00030 -0.00058
60 6PZ 0.00060 -0.00238 0.00565 0.00068 0.00361
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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63 7PZ -0.00006 0.00039 -0.00164 -0.00022 -0.00105
64 8D 0 0.00005 -0.00019 0.00036 0.00005 0.00030
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66 8D-1 -0.00012 0.00042 -0.00094 -0.00009 -0.00031
67 8D+2 -0.00004 0.00014 -0.00036 -0.00003 0.00002
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69 9D 0 0.00005 -0.00017 0.00020 0.00003 0.00028
70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
71 9D-1 0.00003 -0.00007 0.00013 -0.00002 -0.00039
72 9D+2 0.00006 -0.00018 0.00023 0.00001 -0.00009
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
74 3 H 1S 0.00304 -0.01126 0.02284 0.00155 -0.00124
75 2S 0.00368 -0.01375 0.02962 0.00164 -0.00778
76 3S 0.00029 0.00020 -0.00510 -0.00166 -0.01687
77 4S 0.00015 -0.00055 0.00127 0.00010 0.00010
78 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
79 5PY 0.00026 -0.00097 0.00198 0.00016 0.00029
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6 6S 0.00169
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14 9PY 0.00000 0.00000 0.05909 0.00000 0.00000
15 9PZ 0.00466 0.00000 0.00000 0.05108 0.00000
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17 10PY 0.00000 0.00000 -0.02734 0.00000 0.00000
18 10PZ 0.00909 0.00000 0.00000 -0.04632 0.00000
19 11PX 0.00000 -0.00055 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00086 0.00000 0.00000
21 11PZ 0.00028 0.00000 0.00000 -0.00189 0.00000
22 12D 0 -0.00075 0.00000 0.00000 0.00550 0.00000
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24 12D-1 0.00000 0.00000 0.01600 0.00000 0.00000
25 12D+2 0.00118 0.00000 0.00000 -0.00548 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 -0.00076 0.00000 0.00000 0.00230 0.00000
28 13D+1 0.00000 -0.00086 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.01046 0.00000 0.00000
30 13D+2 0.00125 0.00000 0.00000 -0.00527 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 -0.00040 0.00000 0.00000 0.00175 0.00000
33 14D+1 0.00000 -0.00020 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00223 0.00000 0.00000
35 14D+2 0.00016 0.00000 0.00000 -0.00116 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 -0.00021 0.00000 0.00000 0.00058 0.00000
38 15F+1 0.00000 -0.00022 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 -0.00277 0.00000 0.00000
40 15F+2 -0.00057 0.00000 0.00000 0.00213 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00019 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00137 0.00000 0.00000
44 16F 0 0.00004 0.00000 0.00000 -0.00027 0.00000
45 16F+1 0.00000 -0.00019 0.00000 0.00000 0.00000
46 16F-1 0.00000 0.00000 -0.00137 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00043 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00018 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00040 0.00000 0.00000
51 2 H 1S -0.00480 0.00000 -0.02163 0.01875 0.00000
52 2S -0.00805 0.00000 -0.03135 0.03130 0.00000
53 3S -0.00396 0.00000 -0.01737 0.01770 0.00000
54 4S -0.00022 0.00000 -0.00156 0.00091 0.00000
55 5PX 0.00000 -0.00008 0.00000 0.00000 0.00000
56 5PY 0.00030 0.00000 0.00071 -0.00120 0.00000
57 5PZ -0.00015 0.00000 -0.00118 0.00038 0.00000
58 6PX 0.00000 0.00086 0.00000 0.00000 0.00000
59 6PY 0.00044 0.00000 -0.00062 -0.00092 0.00000
60 6PZ -0.00004 0.00000 -0.00050 -0.00011 0.00000
61 7PX 0.00000 0.00040 0.00000 0.00000 0.00000
62 7PY -0.00021 0.00000 0.00045 0.00102 0.00000
63 7PZ 0.00001 0.00000 0.00046 0.00013 0.00000
64 8D 0 0.00002 0.00000 -0.00026 -0.00013 0.00000
65 8D+1 0.00000 -0.00005 0.00000 0.00000 0.00000
66 8D-1 0.00009 0.00000 0.00035 -0.00045 0.00000
67 8D+2 0.00008 0.00000 0.00003 -0.00038 0.00000
68 8D-2 0.00000 0.00005 0.00000 0.00000 0.00000
69 9D 0 0.00004 0.00000 0.00021 0.00021 0.00000
70 9D+1 0.00000 0.00047 0.00000 0.00000 0.00000
71 9D-1 -0.00014 0.00000 -0.00044 0.00037 0.00000
72 9D+2 -0.00007 0.00000 0.00040 0.00046 0.00000
73 9D-2 0.00000 -0.00059 0.00000 0.00000 0.00000
74 3 H 1S -0.00480 0.00000 0.02163 0.01875 0.00000
75 2S -0.00805 0.00000 0.03135 0.03130 0.00000
76 3S -0.00396 0.00000 0.01737 0.01770 0.00000
77 4S -0.00022 0.00000 0.00156 0.00091 0.00000
78 5PX 0.00000 -0.00008 0.00000 0.00000 0.00000
79 5PY -0.00030 0.00000 0.00071 0.00120 0.00000
80 5PZ -0.00015 0.00000 0.00118 0.00038 0.00000
81 6PX 0.00000 0.00086 0.00000 0.00000 0.00000
82 6PY -0.00044 0.00000 -0.00062 0.00092 0.00000
83 6PZ -0.00004 0.00000 0.00050 -0.00011 0.00000
84 7PX 0.00000 0.00040 0.00000 0.00000 0.00000
85 7PY 0.00021 0.00000 0.00045 -0.00102 0.00000
86 7PZ 0.00001 0.00000 -0.00046 0.00013 0.00000
87 8D 0 0.00002 0.00000 0.00026 -0.00013 0.00000
88 8D+1 0.00000 -0.00005 0.00000 0.00000 0.00000
89 8D-1 -0.00009 0.00000 0.00035 0.00045 0.00000
90 8D+2 0.00008 0.00000 -0.00003 -0.00038 0.00000
91 8D-2 0.00000 -0.00005 0.00000 0.00000 0.00000
92 9D 0 0.00004 0.00000 -0.00021 0.00021 0.00000
93 9D+1 0.00000 0.00047 0.00000 0.00000 0.00000
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95 9D+2 -0.00007 0.00000 -0.00040 0.00046 0.00000
96 9D-2 0.00000 0.00059 0.00000 0.00000 0.00000
11 12 13 14 15
11 8PY 0.13324
12 8PZ 0.00000 0.17386
13 9PX 0.00000 0.00000 0.00614
14 9PY 0.03572 0.00000 0.00000 0.01596
15 9PZ 0.00000 0.05017 0.00000 0.00000 0.02060
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81 82 83 84 85
81 6PX 0.00000
82 6PY 0.00000 0.00015
83 6PZ 0.00000 0.00004 0.00014
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96
96 9D-2 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 P 1S 2.16286
2 2S -0.15822 2.12247
3 3S -0.00314 -0.04674 0.65044
4 4S -0.00342 0.06154 0.05327 0.01679
5 5S 0.00172 -0.04720 0.36167 0.03132 0.31329
6 6S -0.00001 0.00010 -0.00134 0.00017 0.00846
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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15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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52 2S 0.00006 -0.00176 0.02103 0.00065 -0.00695
53 3S 0.00001 0.00005 -0.00512 -0.00103 -0.02311
54 4S 0.00000 -0.00008 0.00093 0.00004 0.00012
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60 6PZ 0.00002 -0.00048 0.00331 0.00033 0.00147
61 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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63 7PZ 0.00000 0.00011 -0.00140 -0.00014 -0.00088
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72 9D+2 0.00000 0.00005 -0.00008 0.00000 0.00002
73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
74 3 H 1S 0.00000 -0.00007 0.00654 0.00014 -0.00046
75 2S 0.00006 -0.00176 0.02103 0.00065 -0.00695
76 3S 0.00001 0.00005 -0.00512 -0.00103 -0.02311
77 4S 0.00000 -0.00008 0.00093 0.00004 0.00012
78 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
79 5PY 0.00000 -0.00001 0.00040 0.00002 0.00003
80 5PZ 0.00000 -0.00001 0.00050 0.00003 0.00013
81 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
82 6PY 0.00001 -0.00021 0.00188 0.00015 0.00024
83 6PZ 0.00002 -0.00048 0.00331 0.00033 0.00147
84 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
85 7PY 0.00000 -0.00006 -0.00034 -0.00001 0.00038
86 7PZ 0.00000 0.00011 -0.00140 -0.00014 -0.00088
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96 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6S 0.00338
7 7PX 0.00000 1.89469
8 7PY 0.00000 0.00000 1.89872
9 7PZ 0.00000 0.00000 0.00000 1.91849
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51 2 H 1S -0.00145 0.00000 -0.00012 -0.00011 0.00000
52 2S -0.00617 0.00000 -0.00182 -0.00177 0.00000
53 3S -0.00549 0.00000 -0.00065 -0.00065 0.00000
54 4S -0.00037 0.00000 -0.00001 -0.00001 0.00000
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00022
56 5PY -0.00001 0.00000 -0.00001 -0.00001 0.00000
57 5PZ -0.00001 0.00000 -0.00001 0.00000 0.00000
58 6PX 0.00000 -0.00004 0.00000 0.00000 0.00261
59 6PY -0.00007 0.00000 0.00004 -0.00010 0.00000
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73 9D-2 0.00000 0.00006 0.00000 0.00000 0.00017
74 3 H 1S -0.00145 0.00000 -0.00012 -0.00011 0.00000
75 2S -0.00617 0.00000 -0.00182 -0.00177 0.00000
76 3S -0.00549 0.00000 -0.00065 -0.00065 0.00000
77 4S -0.00037 0.00000 -0.00001 -0.00001 0.00000
78 5PX 0.00000 0.00000 0.00000 0.00000 0.00022
79 5PY -0.00001 0.00000 -0.00001 -0.00001 0.00000
80 5PZ -0.00001 0.00000 -0.00001 0.00000 0.00000
81 6PX 0.00000 -0.00004 0.00000 0.00000 0.00261
82 6PY -0.00007 0.00000 0.00004 -0.00010 0.00000
83 6PZ -0.00001 0.00000 -0.00005 0.00001 0.00000
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85 7PY 0.00010 0.00000 0.00001 0.00004 0.00000
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92 9D 0 0.00000 0.00000 0.00002 0.00002 0.00000
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96 9D-2 0.00000 0.00006 0.00000 0.00000 0.00017
11 12 13 14 15
11 8PY 0.26647
12 8PZ 0.00000 0.34772
13 9PX 0.00000 0.00000 0.03436
14 9PY 0.05064 0.00000 0.00000 0.03192
15 9PZ 0.00000 0.07114 0.00000 0.00000 0.04120
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17 10PY 0.08446 0.00000 0.00000 0.00982 0.00000
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52 2S 0.05524 0.04991 0.00000 0.00668 0.00648
53 3S 0.02119 0.02020 0.00000 0.00227 0.00231
54 4S 0.00051 0.00020 0.00000 0.00004 0.00002
55 5PX 0.00000 0.00000 0.00002 0.00000 0.00000
56 5PY 0.00022 0.00073 0.00000 0.00005 0.00012
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76 3S 0.00000 0.00001 0.00000 0.00001 0.00000
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75 2S 0.00000 -0.00011 0.00000 0.07400 0.16681
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81 6PX 0.00027
82 6PY 0.00000 0.00030
83 6PZ 0.00000 0.00000 0.00027
84 7PX 0.00001 0.00000 0.00000 0.00000
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Gross orbital populations:
Total Alpha Beta Spin
1 1 P 1S 1.99999 0.99999 0.99999 0.00000
2 2S 1.92695 0.96347 0.96347 0.00000
3 3S 1.06981 0.53490 0.53490 0.00000
4 4S 0.16012 0.08006 0.08006 0.00000
5 5S 0.61159 0.30580 0.30580 0.00000
6 6S -0.01615 -0.00808 -0.00808 0.00000
7 7PX 1.92647 0.96810 0.95837 0.00973
8 7PY 1.92812 0.96406 0.96406 0.00000
9 7PZ 1.93260 0.96630 0.96630 0.00000
10 8PX 0.50642 0.50750 -0.00108 0.50858
11 8PY 0.57908 0.28954 0.28954 0.00000
12 8PZ 0.72311 0.36156 0.36156 0.00000
13 9PX 0.16836 0.12601 0.04235 0.08366
14 9PY 0.17101 0.08550 0.08550 0.00000
15 9PZ 0.20171 0.10085 0.10085 0.00000
16 10PX 0.36980 0.36967 0.00013 0.36955
17 10PY 0.25086 0.12543 0.12543 0.00000
18 10PZ 0.41409 0.20705 0.20705 0.00000
19 11PX 0.01293 0.01294 -0.00001 0.01295
20 11PY -0.00671 -0.00336 -0.00336 0.00000
21 11PZ 0.00824 0.00412 0.00412 0.00000
22 12D 0 0.00423 0.00212 0.00212 0.00000
23 12D+1 0.00031 0.00031 0.00000 0.00031
24 12D-1 0.07137 0.03569 0.03569 0.00000
25 12D+2 0.01087 0.00543 0.00543 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00257 0.00128 0.00128 0.00000
28 13D+1 0.00015 0.00015 0.00000 0.00015
29 13D-1 0.03811 0.01905 0.01905 0.00000
30 13D+2 0.00706 0.00353 0.00353 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00165 0.00082 0.00082 0.00000
33 14D+1 0.00023 0.00023 0.00000 0.00023
34 14D-1 0.00731 0.00366 0.00366 0.00000
35 14D+2 0.00099 0.00049 0.00049 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00038 0.00019 0.00019 0.00000
38 15F+1 0.00002 0.00002 0.00000 0.00001
39 15F-1 0.00476 0.00238 0.00238 0.00000
40 15F+2 0.00406 0.00203 0.00203 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000
42 15F+3 -0.00001 -0.00001 0.00000 -0.00001
43 15F-3 0.00109 0.00055 0.00055 0.00000
44 16F 0 -0.00008 -0.00004 -0.00004 0.00000
45 16F+1 0.00001 0.00001 0.00000 0.00001
46 16F-1 0.00106 0.00053 0.00053 0.00000
47 16F+2 -0.00013 -0.00007 -0.00007 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000
49 16F+3 -0.00001 -0.00001 0.00000 -0.00001
50 16F-3 0.00015 0.00007 0.00007 0.00000
51 2 H 1S 0.23653 0.11827 0.11827 0.00000
52 2S 0.51424 0.25712 0.25712 0.00000
53 3S 0.17453 0.08727 0.08727 0.00000
54 4S 0.00662 0.00331 0.00331 0.00000
55 5PX 0.00049 0.00049 0.00000 0.00049
56 5PY 0.00218 0.00109 0.00109 0.00000
57 5PZ 0.00228 0.00114 0.00114 0.00000
58 6PX 0.00562 0.00559 0.00003 0.00556
59 6PY 0.00743 0.00372 0.00372 0.00000
60 6PZ 0.00746 0.00373 0.00373 0.00000
61 7PX 0.00043 0.00041 0.00002 0.00040
62 7PY -0.00444 -0.00222 -0.00222 0.00000
63 7PZ -0.00329 -0.00165 -0.00165 0.00000
64 8D 0 0.00021 0.00010 0.00010 0.00000
65 8D+1 0.00011 0.00011 0.00000 0.00011
66 8D-1 0.00036 0.00018 0.00018 0.00000
67 8D+2 0.00024 0.00012 0.00012 0.00000
68 8D-2 0.00012 0.00012 0.00000 0.00012
69 9D 0 0.00055 0.00028 0.00028 0.00000
70 9D+1 0.00052 0.00049 0.00003 0.00045
71 9D-1 0.00053 0.00026 0.00026 0.00000
72 9D+2 -0.00035 -0.00017 -0.00017 0.00000
73 9D-2 0.00037 0.00033 0.00004 0.00028
74 3 H 1S 0.23653 0.11827 0.11827 0.00000
75 2S 0.51424 0.25712 0.25712 0.00000
76 3S 0.17453 0.08727 0.08727 0.00000
77 4S 0.00662 0.00331 0.00331 0.00000
78 5PX 0.00049 0.00049 0.00000 0.00049
79 5PY 0.00218 0.00109 0.00109 0.00000
80 5PZ 0.00228 0.00114 0.00114 0.00000
81 6PX 0.00562 0.00559 0.00003 0.00556
82 6PY 0.00743 0.00372 0.00372 0.00000
83 6PZ 0.00746 0.00373 0.00373 0.00000
84 7PX 0.00043 0.00041 0.00002 0.00040
85 7PY -0.00444 -0.00222 -0.00222 0.00000
86 7PZ -0.00329 -0.00165 -0.00165 0.00000
87 8D 0 0.00021 0.00010 0.00010 0.00000
88 8D+1 0.00011 0.00011 0.00000 0.00011
89 8D-1 0.00036 0.00018 0.00018 0.00000
90 8D+2 0.00024 0.00012 0.00012 0.00000
91 8D-2 0.00012 0.00012 0.00000 0.00012
92 9D 0 0.00055 0.00028 0.00028 0.00000
93 9D+1 0.00052 0.00049 0.00003 0.00045
94 9D-1 0.00053 0.00026 0.00026 0.00000
95 9D+2 -0.00035 -0.00017 -0.00017 0.00000
96 9D-2 0.00037 0.00033 0.00004 0.00028
Condensed to atoms (all electrons):
1 2 3
1 P 14.373330 0.360590 0.360590
2 H 0.360590 0.607251 -0.015096
3 H 0.360590 -0.015096 0.607251
Atomic-Atomic Spin Densities.
1 2 3
1 P 0.971186 0.006985 0.006985
2 H 0.006985 0.000408 0.000029
3 H 0.006985 0.000029 0.000408
Mulliken charges and spin densities:
1 2
1 P -0.094510 0.985155
2 H 0.047255 0.007422
3 H 0.047255 0.007422
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 P 0.000000 1.000000
Electronic spatial extent (au): <R**2>= 47.3541
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -0.6368 Tot= 0.6368
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -15.3578 YY= -14.1206 ZZ= -15.7734
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.2738 YY= 0.9633 ZZ= -0.6895
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2021 XYY= 0.0000
XXY= 0.0000 XXZ= -0.4335 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.1360 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -24.2674 YYYY= -30.8068 ZZZZ= -34.7494 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -9.4089 XXZZ= -10.0148 YYZZ= -10.0722
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.138424588818D+01 E-N=-8.372137383982D+02 KE= 3.418327352573D+02
Symmetry A1 KE= 2.794139866022D+02
Symmetry A2 KE= 3.948765170000D-32
Symmetry B1 KE= 3.083777553814D+01
Symmetry B2 KE= 3.158097311694D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -79.961515 106.215066
2 (A1)--O -7.503569 15.863634
3 (B2)--O -5.407376 14.768986
4 (A1)--O -5.393791 14.786010
5 (B1)--O -5.393065 14.766442
6 (A1)--O -0.851759 1.503682
7 (B2)--O -0.526700 1.021500
8 (A1)--O -0.436032 1.338602
9 (B1)--O -0.365543 1.304891
10 (A1)--V 0.029769 0.084465
11 (B2)--V 0.053439 0.076805
12 (A1)--V 0.081283 0.142891
13 (B1)--V 0.085355 0.170719
14 (B2)--V 0.091069 0.176668
15 (A1)--V 0.139211 0.407106
16 (B2)--V 0.165202 0.623304
17 (A1)--V 0.168102 0.373435
18 (A1)--V 0.196534 0.290938
19 (A2)--V 0.199253 0.286740
20 (B1)--V 0.199348 0.287389
21 (B2)--V 0.279281 0.422204
22 (A1)--V 0.302366 0.423258
23 (B2)--V 0.314699 0.414737
24 (A1)--V 0.317456 0.441364
25 (A2)--V 0.331831 0.350747
26 (B1)--V 0.333436 0.420496
27 (B2)--V 0.356026 0.565125
28 (A1)--V 0.359428 0.929967
29 (B1)--V 0.511183 1.181967
30 (A1)--V 0.518217 0.783361
31 (B2)--V 0.537232 1.015682
32 (A1)--V 0.550507 1.117632
33 (A2)--V 0.561655 0.960919
34 (A1)--V 0.567956 1.057608
35 (B1)--V 0.572906 0.971714
36 (B1)--V 0.645989 0.712635
37 (B2)--V 0.693754 0.912573
38 (A1)--V 0.695807 0.962859
39 (B2)--V 0.737614 0.866982
40 (A1)--V 0.753506 0.910459
41 (B1)--V 0.755614 0.865008
42 (A2)--V 0.762631 0.852562
43 (B2)--V 0.765726 1.211882
44 (A1)--V 0.864883 1.718968
45 (A1)--V 0.944070 1.381901
46 (B2)--V 0.961403 1.127880
47 (B2)--V 0.997972 1.071650
48 (A2)--V 1.012059 1.071996
49 (B1)--V 1.013289 1.075968
50 (A1)--V 1.020858 1.130497
51 (A2)--V 1.076479 1.177187
52 (B1)--V 1.087365 1.193577
53 (A1)--V 1.121953 1.261449
54 (B2)--V 1.215495 1.502997
55 (B2)--V 1.238582 1.670398
56 (A1)--V 1.414935 2.439394
57 (B2)--V 1.504007 1.819371
58 (A2)--V 1.504875 1.742805
59 (B1)--V 1.512708 2.047753
60 (A1)--V 1.564897 2.044186
61 (A1)--V 1.613313 2.449596
62 (B2)--V 1.651767 2.384815
63 (A2)--V 1.668245 2.733045
64 (B1)--V 1.674851 2.741800
65 (A1)--V 1.701790 2.665554
66 (B1)--V 1.872991 2.360365
67 (A1)--V 1.875322 2.678404
68 (B2)--V 1.883977 2.622028
69 (B1)--V 1.985617 3.161818
70 (A1)--V 2.090806 3.743544
71 (B2)--V 2.129063 2.727644
72 (A2)--V 2.186866 2.657225
73 (A1)--V 2.305554 3.061163
74 (B2)--V 2.352100 3.781299
75 (B1)--V 2.530330 7.182951
76 (A1)--V 2.693674 6.964698
77 (B2)--V 2.889084 6.326889
78 (A1)--V 3.324564 5.388593
79 (B2)--V 3.465610 6.064380
80 (A2)--V 3.898809 4.177306
81 (B2)--V 3.948298 4.252481
82 (A1)--V 3.969154 4.321060
83 (B1)--V 4.027341 4.314315
84 (B2)--V 4.146944 4.495516
85 (B1)--V 4.213590 4.624025
86 (A2)--V 4.236625 4.614012
87 (A1)--V 4.415076 5.053119
88 (B1)--V 4.418927 5.008606
89 (A2)--V 4.464850 5.033368
90 (A1)--V 4.468178 5.992459
91 (B2)--V 4.488574 5.080563
92 (A1)--V 4.565160 5.071975
93 (B2)--V 4.738286 5.487106
94 (A1)--V 4.744472 6.826910
95 (B2)--V 5.242399 6.039337
96 (A1)--V 6.661037 11.317502
Total kinetic energy from orbitals= 3.431376261894D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 P(31) 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 2.519086 -1.259254 -1.259832
2 Atom 0.006098 -0.001520 -0.004578
3 Atom 0.006098 -0.001520 -0.004578
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 -0.026640
3 Atom 0.000000 0.000000 0.026640
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -1.2598 -272.355 -97.183 -90.848 0.0000 0.0000 1.0000
1 P(31) Bbb -1.2593 -272.230 -97.139 -90.806 0.0000 1.0000 0.0000
Bcc 2.5191 544.586 194.322 181.654 1.0000 0.0000 0.0000
Baa -0.0297 -15.864 -5.661 -5.292 0.0000 0.6865 0.7271
2 H(1) Bbb 0.0061 3.254 1.161 1.085 1.0000 0.0000 0.0000
Bcc 0.0236 12.610 4.500 4.206 0.0000 0.7271 -0.6865
Baa -0.0297 -15.864 -5.661 -5.292 0.0000 -0.6865 0.7271
3 H(1) Bbb 0.0061 3.254 1.161 1.085 1.0000 0.0000 0.0000
Bcc 0.0236 12.610 4.500 4.206 0.0000 0.7271 0.6865
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Fri Apr 5 09:20:51 2019, MaxMem= 13421772800 cpu: 9.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\H2P1(2)\LOOS\05-Apr-2
019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,2\P\X,1,1.\H,1
,1.42692167,2,45.79311753\H,1,1.42692167,2,45.79311753,3,180.,0\\Versi
on=ES64L-G09RevD.01\State=2-B1\HF=-341.8818233\MP2=-342.0283896\MP3=-3
42.0511637\PUHF=-341.8818233\PMP2-0=-342.0283896\MP4SDQ=-342.0537015\C
CSD=-342.053763\CCSD(T)=-342.0598758\RMSD=8.378e-09\PG=C02V [C2(P1),SG
V(H2)]\\@
IF NO USE IS MADE OF THE LABOR OF PAST AGES,
THE WORLD MUST REMAIN ALWAYS IN THE INFANCY OF KNOWLEDGE.
-- CICERO
Job cpu time: 0 days 1 hours 50 minutes 11.2 seconds.
File lengths (MBytes): RWF= 98 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Fri Apr 5 09:20:51 2019.
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