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srDFT_G2/G09/Molecules/VTZ/CH3Cl.out
Pierre-Francois Loos e3dced28a5 CCSD(T)
2019-03-27 11:25:55 +01:00

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Entering Gaussian System, Link 0=g09
Input=CH3Cl.inp
Output=CH3Cl.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-189707.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 189708.
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
26-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVTZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Tue Mar 26 17:22:24 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
Cl 1 CCl
H 1 CH 2 HCCl
H 1 CH 2 HCCl 3 120. 0
H 1 CH 2 HCCl 3 240. 0
Variables:
CCl 1.79886
CH 1.08881
HCCl 108.3078
NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5
IAtWgt= 12 35 1 1 1
AtmWgt= 12.0000000 34.9688527 1.0078250 1.0078250 1.0078250
NucSpn= 0 3 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 -8.1650000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.8218740 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 17.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Tue Mar 26 17:22:24 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 17 0 0.000000 0.000000 1.798856
3 1 0 1.033698 0.000000 -0.342019
4 1 0 -0.516849 -0.895209 -0.342019
5 1 0 -0.516849 0.895209 -0.342019
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 Cl 1.798856 0.000000
3 H 1.088811 2.377369 0.000000
4 H 1.088811 2.377369 1.790418 0.000000
5 H 1.088811 2.377369 1.790418 1.790418 0.000000
Stoichiometry CH3Cl
Framework group C3V[C3(CCl),3SGV(H)]
Deg. of freedom 3
Full point group C3V NOp 6
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 -1.136712
2 17 0 0.000000 0.000000 0.662145
3 1 0 0.000000 1.033698 -1.478731
4 1 0 0.895209 -0.516849 -1.478731
5 1 0 -0.895209 -0.516849 -1.478731
---------------------------------------------------------------------
Rotational constants (GHZ): 156.4310754 13.1080532 13.1080532
Leave Link 202 at Tue Mar 26 17:22:24 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 16 primitive shells out of 110 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.148073696472
0.8236000000D+04 0.5419783203D-03
0.1235000000D+04 0.4192873817D-02
0.2808000000D+03 0.2152216205D-01
0.7927000000D+02 0.8353432195D-01
0.2559000000D+02 0.2395828457D+00
0.8997000000D+01 0.4428528419D+00
0.3319000000D+01 0.3517995618D+00
Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 -2.148073696472
0.2808000000D+03 -0.5949224937D-04
0.7927000000D+02 -0.1148158310D-02
0.2559000000D+02 -0.1001913745D-01
0.8997000000D+01 -0.6121949230D-01
0.3319000000D+01 -0.1732698541D+00
0.3643000000D+00 0.1072915192D+01
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.148073696472
0.9059000000D+00 0.1000000000D+01
Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.148073696472
0.1285000000D+00 0.1000000000D+01
Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -2.148073696472
0.1871000000D+02 0.3942638716D-01
0.4133000000D+01 0.2440889849D+00
0.1200000000D+01 0.8154920089D+00
Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -2.148073696472
0.3827000000D+00 0.1000000000D+01
Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -2.148073696472
0.1209000000D+00 0.1000000000D+01
Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -2.148073696472
0.1097000000D+01 0.1000000000D+01
Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -2.148073696472
0.3180000000D+00 0.1000000000D+01
Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 -2.148073696472
0.7610000000D+00 0.1000000000D+01
Atom Cl2 Shell 11 S 11 bf 31 - 31 0.000000000000 0.000000000000 1.251272403095
0.4561000000D+06 0.4932294768D-04
0.6833000000D+05 0.3832079673D-03
0.1555000000D+05 0.2009478156D-02
0.4405000000D+04 0.8389501239D-02
0.1439000000D+04 0.2948439505D-01
0.5204000000D+03 0.8787599479D-01
0.2031000000D+03 0.2115897588D+00
0.8396000000D+02 0.3656115543D+00
0.3620000000D+02 0.3412463497D+00
0.1583000000D+02 0.1021625703D+00
0.6334000000D+01 0.2142499488D-02
Atom Cl2 Shell 12 S 9 bf 32 - 32 0.000000000000 0.000000000000 1.251272403095
0.4405000000D+04 -0.2217479249D-05
0.1439000000D+04 -0.1711897081D-03
0.5204000000D+03 -0.1279228461D-02
0.2031000000D+03 -0.9329562653D-02
0.8396000000D+02 -0.3989100624D-01
0.3620000000D+02 -0.1055360847D+00
0.1583000000D+02 0.9362024461D-02
0.6334000000D+01 0.5105111402D+00
0.2694000000D+01 0.5731507365D+00
Atom Cl2 Shell 13 S 8 bf 33 - 33 0.000000000000 0.000000000000 1.251272403095
0.1439000000D+04 0.4039492452D-05
0.2031000000D+03 0.2124817652D-03
0.8396000000D+02 0.8594844525D-03
0.3620000000D+02 0.4632481592D-02
0.1583000000D+02 0.4473434898D-03
0.6334000000D+01 -0.7384382448D-01
0.2694000000D+01 -0.3622719942D+00
0.4313000000D+00 0.1166203372D+01
Atom Cl2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 1.251272403095
0.9768000000D+00 0.1000000000D+01
Atom Cl2 Shell 15 S 1 bf 35 - 35 0.000000000000 0.000000000000 1.251272403095
0.1625000000D+00 0.1000000000D+01
Atom Cl2 Shell 16 P 6 bf 36 - 38 0.000000000000 0.000000000000 1.251272403095
0.6633000000D+03 0.2472064025D-02
0.1568000000D+03 0.1975502338D-01
0.4998000000D+02 0.9099173548D-01
0.1842000000D+02 0.2631878341D+00
0.7240000000D+01 0.4490780732D+00
0.2922000000D+01 0.3601830723D+00
Atom Cl2 Shell 17 P 6 bf 39 - 41 0.000000000000 0.000000000000 1.251272403095
0.1568000000D+03 0.3034278089D-04
0.4998000000D+02 -0.1224758259D-02
0.1842000000D+02 -0.6014297716D-02
0.7240000000D+01 -0.2764013227D-01
0.2922000000D+01 0.4351056122D-03
0.3818000000D+00 0.1003072725D+01
Atom Cl2 Shell 18 P 1 bf 42 - 44 0.000000000000 0.000000000000 1.251272403095
0.1022000000D+01 0.1000000000D+01
Atom Cl2 Shell 19 P 1 bf 45 - 47 0.000000000000 0.000000000000 1.251272403095
0.1301000000D+00 0.1000000000D+01
Atom Cl2 Shell 20 D 1 bf 48 - 52 0.000000000000 0.000000000000 1.251272403095
0.1046000000D+01 0.1000000000D+01
Atom Cl2 Shell 21 D 1 bf 53 - 57 0.000000000000 0.000000000000 1.251272403095
0.3440000000D+00 0.1000000000D+01
Atom Cl2 Shell 22 F 1 bf 58 - 64 0.000000000000 0.000000000000 1.251272403095
0.7060000000D+00 0.1000000000D+01
Atom H3 Shell 23 S 3 bf 65 - 65 0.000000000000 1.953407058067 -2.794396224594
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H3 Shell 24 S 1 bf 66 - 66 0.000000000000 1.953407058067 -2.794396224594
0.3258000000D+00 0.1000000000D+01
Atom H3 Shell 25 S 1 bf 67 - 67 0.000000000000 1.953407058067 -2.794396224594
0.1027000000D+00 0.1000000000D+01
Atom H3 Shell 26 P 1 bf 68 - 70 0.000000000000 1.953407058067 -2.794396224594
0.1407000000D+01 0.1000000000D+01
Atom H3 Shell 27 P 1 bf 71 - 73 0.000000000000 1.953407058067 -2.794396224594
0.3880000000D+00 0.1000000000D+01
Atom H3 Shell 28 D 1 bf 74 - 78 0.000000000000 1.953407058067 -2.794396224594
0.1057000000D+01 0.1000000000D+01
Atom H4 Shell 29 S 3 bf 79 - 79 1.691700136218 -0.976703529034 -2.794396224594
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H4 Shell 30 S 1 bf 80 - 80 1.691700136218 -0.976703529034 -2.794396224594
0.3258000000D+00 0.1000000000D+01
Atom H4 Shell 31 S 1 bf 81 - 81 1.691700136218 -0.976703529034 -2.794396224594
0.1027000000D+00 0.1000000000D+01
Atom H4 Shell 32 P 1 bf 82 - 84 1.691700136218 -0.976703529034 -2.794396224594
0.1407000000D+01 0.1000000000D+01
Atom H4 Shell 33 P 1 bf 85 - 87 1.691700136218 -0.976703529034 -2.794396224594
0.3880000000D+00 0.1000000000D+01
Atom H4 Shell 34 D 1 bf 88 - 92 1.691700136218 -0.976703529034 -2.794396224594
0.1057000000D+01 0.1000000000D+01
Atom H5 Shell 35 S 3 bf 93 - 93 -1.691700136218 -0.976703529034 -2.794396224594
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H5 Shell 36 S 1 bf 94 - 94 -1.691700136218 -0.976703529034 -2.794396224594
0.3258000000D+00 0.1000000000D+01
Atom H5 Shell 37 S 1 bf 95 - 95 -1.691700136218 -0.976703529034 -2.794396224594
0.1027000000D+00 0.1000000000D+01
Atom H5 Shell 38 P 1 bf 96 - 98 -1.691700136218 -0.976703529034 -2.794396224594
0.1407000000D+01 0.1000000000D+01
Atom H5 Shell 39 P 1 bf 99 - 101 -1.691700136218 -0.976703529034 -2.794396224594
0.3880000000D+00 0.1000000000D+01
Atom H5 Shell 40 D 1 bf 102 - 106 -1.691700136218 -0.976703529034 -2.794396224594
0.1057000000D+01 0.1000000000D+01
There are 77 symmetry adapted cartesian basis functions of A' symmetry.
There are 42 symmetry adapted cartesian basis functions of A" symmetry.
There are 67 symmetry adapted basis functions of A' symmetry.
There are 39 symmetry adapted basis functions of A" symmetry.
106 basis functions, 197 primitive gaussians, 119 cartesian basis functions
13 alpha electrons 13 beta electrons
nuclear repulsion energy 50.9927639643 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= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Tue Mar 26 17:22:24 2019, MaxMem= 33554432 cpu: 0.0
(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= 106 RedAO= T EigKep= 1.81D-03 NBF= 67 39
NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 67 39
Leave Link 302 at Tue Mar 26 17:22:24 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Mar 26 17:22:24 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.03D-01 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -498.808698607016
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E)
(A1) (E) (E)
Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E)
(E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2)
(A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E)
(A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1)
(E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E)
(A2) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E)
(A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E)
(E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E)
(A2) (A1) (E) (E) (A1)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Tue Mar 26 17:22:25 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=24352791.
IVT= 62927 IEndB= 62927 NGot= 33554432 MDV= 17294150
LenX= 17294150 LenY= 17279548
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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -499.048238093571
DIIS: error= 6.06D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -499.048238093571 IErMin= 1 ErrMin= 6.06D-02
ErrMax= 6.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-01 BMatP= 2.41D-01
IDIUse=3 WtCom= 3.94D-01 WtEn= 6.06D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.689 Goal= None Shift= 0.000
GapD= 0.689 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=2.32D-03 MaxDP=6.24D-02 OVMax= 1.35D-01
Cycle 2 Pass 1 IDiag 1:
E= -499.130609471256 Delta-E= -0.082371377685 Rises=F Damp=F
DIIS: error= 1.79D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -499.130609471256 IErMin= 2 ErrMin= 1.79D-02
ErrMax= 1.79D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-02 BMatP= 2.41D-01
IDIUse=3 WtCom= 8.21D-01 WtEn= 1.79D-01
Coeff-Com: 0.138D+00 0.862D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.114D+00 0.886D+00
Gap= 0.586 Goal= None Shift= 0.000
RMSDP=8.63D-04 MaxDP=2.54D-02 DE=-8.24D-02 OVMax= 5.15D-02
Cycle 3 Pass 1 IDiag 1:
E= -499.145234236755 Delta-E= -0.014624765499 Rises=F Damp=F
DIIS: error= 4.70D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -499.145234236755 IErMin= 3 ErrMin= 4.70D-03
ErrMax= 4.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-03 BMatP= 1.88D-02
IDIUse=3 WtCom= 9.53D-01 WtEn= 4.70D-02
Coeff-Com: -0.177D-01 0.231D+00 0.786D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.169D-01 0.221D+00 0.796D+00
Gap= 0.568 Goal= None Shift= 0.000
RMSDP=2.63D-04 MaxDP=8.12D-03 DE=-1.46D-02 OVMax= 1.93D-02
Cycle 4 Pass 1 IDiag 1:
E= -499.147495062544 Delta-E= -0.002260825789 Rises=F Damp=F
DIIS: error= 6.77D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -499.147495062544 IErMin= 4 ErrMin= 6.77D-04
ErrMax= 6.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-05 BMatP= 2.26D-03
IDIUse=3 WtCom= 9.93D-01 WtEn= 6.77D-03
Coeff-Com: -0.165D-02-0.261D-01 0.121D-01 0.102D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.164D-02-0.259D-01 0.120D-01 0.102D+01
Gap= 0.566 Goal= None Shift= 0.000
RMSDP=4.17D-05 MaxDP=8.93D-04 DE=-2.26D-03 OVMax= 2.35D-03
Cycle 5 Pass 1 IDiag 1:
E= -499.147534303613 Delta-E= -0.000039241069 Rises=F Damp=F
DIIS: error= 1.47D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -499.147534303613 IErMin= 5 ErrMin= 1.47D-04
ErrMax= 1.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-06 BMatP= 2.80D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.47D-03
Coeff-Com: 0.114D-02-0.151D-01-0.491D-01-0.878D-01 0.115D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.114D-02-0.151D-01-0.491D-01-0.877D-01 0.115D+01
Gap= 0.565 Goal= None Shift= 0.000
RMSDP=1.81D-05 MaxDP=4.64D-04 DE=-3.92D-05 OVMax= 1.09D-03
Cycle 6 Pass 1 IDiag 1:
E= -499.147538200896 Delta-E= -0.000003897283 Rises=F Damp=F
DIIS: error= 3.20D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -499.147538200896 IErMin= 6 ErrMin= 3.20D-05
ErrMax= 3.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-08 BMatP= 1.60D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.120D-03 0.366D-02 0.915D-02-0.241D-01-0.221D+00 0.123D+01
Coeff: -0.120D-03 0.366D-02 0.915D-02-0.241D-01-0.221D+00 0.123D+01
Gap= 0.565 Goal= None Shift= 0.000
RMSDP=5.04D-06 MaxDP=1.28D-04 DE=-3.90D-06 OVMax= 3.18D-04
Cycle 7 Pass 1 IDiag 1:
E= -499.147538435762 Delta-E= -0.000000234865 Rises=F Damp=F
DIIS: error= 9.37D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -499.147538435762 IErMin= 7 ErrMin= 9.37D-06
ErrMax= 9.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.86D-09 BMatP= 7.42D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.246D-04 0.499D-03 0.183D-02 0.502D-02-0.529D-01-0.326D-01
Coeff-Com: 0.108D+01
Coeff: -0.246D-04 0.499D-03 0.183D-02 0.502D-02-0.529D-01-0.326D-01
Coeff: 0.108D+01
Gap= 0.565 Goal= None Shift= 0.000
RMSDP=1.27D-06 MaxDP=2.51D-05 DE=-2.35D-07 OVMax= 7.63D-05
Cycle 8 Pass 1 IDiag 1:
E= -499.147538454058 Delta-E= -0.000000018297 Rises=F Damp=F
DIIS: error= 2.87D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -499.147538454058 IErMin= 8 ErrMin= 2.87D-06
ErrMax= 2.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-10 BMatP= 6.86D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.109D-04-0.262D-03-0.366D-03 0.389D-02 0.165D-01-0.144D+00
Coeff-Com: -0.224D-01 0.115D+01
Coeff: -0.109D-04-0.262D-03-0.366D-03 0.389D-02 0.165D-01-0.144D+00
Coeff: -0.224D-01 0.115D+01
Gap= 0.565 Goal= None Shift= 0.000
RMSDP=4.69D-07 MaxDP=9.13D-06 DE=-1.83D-08 OVMax= 3.34D-05
Cycle 9 Pass 1 IDiag 1:
E= -499.147538456236 Delta-E= -0.000000002178 Rises=F Damp=F
DIIS: error= 3.85D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -499.147538456236 IErMin= 9 ErrMin= 3.85D-07
ErrMax= 3.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-11 BMatP= 7.22D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.421D-05 0.647D-04 0.508D-04-0.170D-02-0.170D-02 0.432D-01
Coeff-Com: -0.408D-01-0.313D+00 0.131D+01
Coeff: 0.421D-05 0.647D-04 0.508D-04-0.170D-02-0.170D-02 0.432D-01
Coeff: -0.408D-01-0.313D+00 0.131D+01
Gap= 0.565 Goal= None Shift= 0.000
RMSDP=7.96D-08 MaxDP=1.42D-06 DE=-2.18D-09 OVMax= 4.75D-06
Cycle 10 Pass 1 IDiag 1:
E= -499.147538456294 Delta-E= -0.000000000058 Rises=F Damp=F
DIIS: error= 4.05D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -499.147538456294 IErMin=10 ErrMin= 4.05D-08
ErrMax= 4.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-13 BMatP= 1.89D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.504D-06-0.575D-05 0.268D-05 0.206D-03-0.271D-04-0.458D-02
Coeff-Com: 0.627D-02 0.319D-01-0.209D+00 0.118D+01
Coeff: -0.504D-06-0.575D-05 0.268D-05 0.206D-03-0.271D-04-0.458D-02
Coeff: 0.627D-02 0.319D-01-0.209D+00 0.118D+01
Gap= 0.565 Goal= None Shift= 0.000
RMSDP=6.23D-09 MaxDP=1.25D-07 DE=-5.79D-11 OVMax= 3.08D-07
SCF Done: E(ROHF) = -499.147538456 A.U. after 10 cycles
NFock= 10 Conv=0.62D-08 -V/T= 2.0002
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 4.990573336445D+02 PE=-1.288576607743D+03 EE= 2.393789716780D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Mar 26 17:22:28 2019, MaxMem= 33554432 cpu: 2.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 1.03D-01 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 3.98D-04
Largest core mixing into a valence orbital is 1.19D-04
Largest valence mixing into a core orbital is 3.98D-04
Largest core mixing into a valence orbital is 1.19D-04
Range of M.O.s used for correlation: 7 106
NBasis= 106 NAE= 13 NBE= 13 NFC= 6 NFV= 0
NROrb= 100 NOA= 7 NOB= 7 NVA= 93 NVB= 93
**** Warning!!: The largest alpha MO coefficient is 0.11666606D+02
**** Warning!!: The largest beta MO coefficient is 0.11666606D+02
Singles contribution to E2= -0.3621719870D-14
Leave Link 801 at Tue Mar 26 17:22:29 2019, MaxMem= 33554432 cpu: 0.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 7 LenV= 33055596
LASXX= 1663849 LTotXX= 1663849 LenRXX= 3390323
LTotAB= 1726474 MaxLAS= 4069800 LenRXY= 0
NonZer= 5054172 LenScr= 7929856 LnRSAI= 4069800
LnScr1= 6553600 LExtra= 0 Total= 21943579
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 7.
(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= 7 LenV= 33055596
LASXX= 1663849 LTotXX= 1663849 LenRXX= 3157282
LTotAB= 1493433 MaxLAS= 4069800 LenRXY= 0
NonZer= 4821131 LenScr= 7929856 LnRSAI= 4069800
LnScr1= 6553600 LExtra= 0 Total= 21710538
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 7.
(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 = 0.1534081874D-01 E2= -0.4201130276D-01
alpha-beta T2 = 0.9453968947D-01 E2= -0.2884611162D+00
beta-beta T2 = 0.1534081874D-01 E2= -0.4201130276D-01
ANorm= 0.1060764501D+01
E2 = -0.3724837217D+00 EUMP2 = -0.49952002217799D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.49914753846D+03 E(PMP2)= -0.49952002218D+03
Leave Link 804 at Tue Mar 26 17:22:36 2019, MaxMem= 33554432 cpu: 5.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 6 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=24291494.
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= 5671 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= 140
NAB= 49 NAA= 21 NBB= 21.
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
MP4(R+Q)= 0.39470657D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 9.3858283D-02 conv= 1.00D-05.
RLE energy= -0.3632548682
E3= -0.30007335D-01 EROMP3= -0.49955002951D+03
E4(SDQ)= -0.11310916D-02 ROMP4(SDQ)= -0.49955116060D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.36302040 E(Corr)= -499.51055886
NORM(A)= 0.10573583D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.3348255D-01 conv= 1.00D-05.
RLE energy= -0.3715435172
DE(Corr)= -0.39252918 E(CORR)= -499.54006764 Delta=-2.95D-02
NORM(A)= 0.10600624D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.3869080D-01 conv= 1.00D-05.
RLE energy= -0.3889913398
DE(Corr)= -0.39486274 E(CORR)= -499.54240120 Delta=-2.33D-03
NORM(A)= 0.10668422D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.6342485D-01 conv= 1.00D-05.
RLE energy= -0.4013861277
DE(Corr)= -0.39910541 E(CORR)= -499.54664387 Delta=-4.24D-03
NORM(A)= 0.10727185D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.1156526D-02 conv= 1.00D-05.
RLE energy= -0.4031811494
DE(Corr)= -0.40265523 E(CORR)= -499.55019369 Delta=-3.55D-03
NORM(A)= 0.10736747D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.3106288D-03 conv= 1.00D-05.
RLE energy= -0.4031303338
DE(Corr)= -0.40313932 E(CORR)= -499.55067778 Delta=-4.84D-04
NORM(A)= 0.10736655D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 6.5790202D-04 conv= 1.00D-05.
RLE energy= -0.4031285057
DE(Corr)= -0.40312836 E(CORR)= -499.55066682 Delta= 1.10D-05
NORM(A)= 0.10736672D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.9844603D-04 conv= 1.00D-05.
RLE energy= -0.4031295616
DE(Corr)= -0.40313029 E(CORR)= -499.55066874 Delta=-1.92D-06
NORM(A)= 0.10736667D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 6.1647290D-05 conv= 1.00D-05.
RLE energy= -0.4031292156
DE(Corr)= -0.40312924 E(CORR)= -499.55066770 Delta= 1.05D-06
NORM(A)= 0.10736666D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.2683273D-05 conv= 1.00D-05.
RLE energy= -0.4031293642
DE(Corr)= -0.40312939 E(CORR)= -499.55066785 Delta=-1.51D-07
NORM(A)= 0.10736666D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 6.4711758D-06 conv= 1.00D-05.
RLE energy= -0.4031293429
DE(Corr)= -0.40312934 E(CORR)= -499.55066779 Delta= 5.61D-08
NORM(A)= 0.10736666D+01
CI/CC converged in 11 iterations to DelEn= 5.61D-08 Conv= 1.00D-07 ErrA1= 6.47D-06 Conv= 1.00D-05
Largest amplitude= 4.26D-02
Time for triples= 143.63 seconds.
T4(CCSD)= -0.15529185D-01
T5(CCSD)= 0.29277184D-03
CCSD(T)= -0.49956590421D+03
Discarding MO integrals.
Leave Link 913 at Tue Mar 26 17:40:21 2019, MaxMem= 33554432 cpu: 184.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E)
(A1) (E) (E)
Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E)
(E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2)
(A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E)
(A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1)
(E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E)
(A2) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E)
(A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E)
(E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E)
(A2) (A1) (E) (E) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -104.82240 -11.29304 -10.54734 -8.01416 -8.01236
Alpha occ. eigenvalues -- -8.01236 -1.12208 -0.91482 -0.61619 -0.61619
Alpha occ. eigenvalues -- -0.54063 -0.43455 -0.43455
Alpha virt. eigenvalues -- 0.13062 0.19233 0.20289 0.20289 0.37096
Alpha virt. eigenvalues -- 0.37624 0.37624 0.46737 0.51814 0.51814
Alpha virt. eigenvalues -- 0.56619 0.56619 0.61114 0.63840 0.63840
Alpha virt. eigenvalues -- 0.68806 0.68806 0.68882 0.87193 0.96412
Alpha virt. eigenvalues -- 0.96412 1.03990 1.14406 1.15459 1.15459
Alpha virt. eigenvalues -- 1.24606 1.27863 1.27863 1.33061 1.49685
Alpha virt. eigenvalues -- 1.49685 1.53893 1.53893 1.76151 2.23512
Alpha virt. eigenvalues -- 2.23512 2.24701 2.29051 2.29051 2.31290
Alpha virt. eigenvalues -- 2.31290 2.42303 2.42705 2.50020 2.53350
Alpha virt. eigenvalues -- 2.53350 2.58279 2.59467 2.59467 2.68712
Alpha virt. eigenvalues -- 2.68712 2.69529 2.98940 3.03291 3.03291
Alpha virt. eigenvalues -- 3.09562 3.23578 3.23578 3.36082 3.36082
Alpha virt. eigenvalues -- 3.42198 3.42198 3.56732 3.64307 3.69598
Alpha virt. eigenvalues -- 3.69598 3.78157 3.90833 3.90833 4.09459
Alpha virt. eigenvalues -- 4.09731 4.09731 4.20878 4.28138 4.28138
Alpha virt. eigenvalues -- 4.32845 4.39784 4.39784 4.50999 4.80605
Alpha virt. eigenvalues -- 5.05322 5.05322 5.25894 5.33577 5.33577
Alpha virt. eigenvalues -- 5.47456 5.51546 5.51546 5.53722 5.63247
Alpha virt. eigenvalues -- 6.14961 6.14961 13.10484
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (A1)--O (A1)--O (E)--O
Eigenvalues -- -104.82240 -11.29304 -10.54734 -8.01416 -8.01236
1 1 C 1S 0.00000 0.97889 -0.00018 0.00006 0.00000
2 2S -0.00001 -0.00699 0.00024 -0.00038 0.00000
3 3S 0.00001 0.04111 -0.00015 0.00041 0.00000
4 4S 0.00001 0.00502 -0.00042 -0.00334 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 -0.00003
7 5PZ 0.00001 0.00120 -0.00003 0.00020 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00004
10 6PZ -0.00004 -0.00231 0.00104 -0.00261 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00001
13 7PZ 0.00000 -0.00076 -0.00024 -0.00155 0.00000
14 8D 0 0.00000 -0.00035 0.00015 -0.00019 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00003
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00002 -0.00119 0.00034 -0.00117 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00074
22 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00023
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 -0.00001 0.00024 0.00000 0.00005 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00003
27 10F+2 0.00000 0.00000 0.00000 0.00000 -0.00006
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 -0.00065 0.00000 0.00009 0.00000
31 2 Cl 1S 0.99953 -0.00002 -0.28119 -0.00128 0.00000
32 2S 0.00196 0.00031 0.97851 0.00518 0.00000
33 3S 0.00017 0.00048 -0.00761 -0.00039 0.00000
34 4S -0.00041 -0.00040 0.07970 -0.00130 0.00000
35 5S -0.00006 0.00091 0.00260 0.00370 0.00000
36 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 6PY 0.00000 0.00000 0.00000 0.00000 0.97339
38 6PZ -0.00006 -0.00001 -0.00382 0.97211 0.00000
39 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 7PY 0.00000 0.00000 0.00000 0.00000 -0.00536
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86 5PY 0.00000 -0.00023 0.00005 -0.00008 0.00006
87 5PZ 0.00000 -0.00010 -0.00003 0.00025 0.00018
88 6D 0 0.00000 0.00009 -0.00006 0.00013 0.00004
89 6D+1 0.00000 0.00010 0.00002 -0.00005 -0.00004
90 6D-1 0.00000 -0.00006 -0.00001 0.00003 -0.00002
91 6D+2 0.00000 -0.00008 0.00001 -0.00002 -0.00004
92 6D-2 0.00000 0.00014 -0.00002 0.00003 -0.00001
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94 2S -0.00001 -0.00103 0.00028 0.00004 -0.00009
95 3S 0.00000 -0.00085 -0.00010 0.00023 0.00012
96 4PX 0.00000 -0.00023 0.00002 -0.00002 0.00000
97 4PY 0.00000 -0.00013 0.00001 -0.00001 0.00000
98 4PZ 0.00000 -0.00011 -0.00001 0.00002 0.00000
99 5PX 0.00000 -0.00040 0.00009 -0.00014 -0.00015
100 5PY 0.00000 -0.00023 0.00005 -0.00008 0.00006
101 5PZ 0.00000 -0.00010 -0.00003 0.00025 0.00018
102 6D 0 0.00000 0.00009 -0.00006 0.00013 0.00004
103 6D+1 0.00000 -0.00010 -0.00002 0.00005 0.00004
104 6D-1 0.00000 -0.00006 -0.00001 0.00003 -0.00002
105 6D+2 0.00000 -0.00008 0.00001 -0.00002 -0.00004
106 6D-2 0.00000 -0.00014 0.00002 -0.00003 0.00001
6 7 8 9 10
(E)--O (A1)--O (A1)--O (E)--O (E)--O
Eigenvalues -- -8.01236 -1.12208 -0.91482 -0.61619 -0.61619
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3 3S 0.00000 0.04823 0.08040 0.00000 0.00000
4 4S 0.00000 0.06103 0.16924 0.00000 0.00000
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6 5PY 0.00000 0.00000 0.00000 0.23204 0.00000
7 5PZ 0.00000 0.03325 -0.05811 0.00000 0.00000
8 6PX 0.00004 0.00000 0.00000 0.00000 0.28536
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23 9D-2 -0.00023 0.00000 0.00000 0.00000 -0.01678
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30 10F-3 0.00000 -0.00298 -0.00509 0.00000 0.00000
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34 4S 0.00000 0.05280 -0.04175 0.00000 0.00000
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41 7PZ 0.00000 -0.06772 -0.08355 0.00000 0.00000
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55 11D-1 0.00000 0.00000 0.00000 -0.01750 0.00000
56 11D+2 0.00000 0.00000 0.00000 -0.00100 0.00000
57 11D-2 0.00000 0.00000 0.00000 0.00000 -0.00100
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66 2S 0.00000 0.04184 0.09713 0.23944 0.00000
67 3S 0.00000 0.00421 0.00952 0.08094 0.00000
68 4PX 0.00000 0.00000 0.00000 0.00000 0.00445
69 4PY 0.00000 -0.00296 -0.00820 -0.01238 0.00000
70 4PZ 0.00000 0.00181 0.00164 0.00621 0.00000
71 5PX 0.00015 0.00000 0.00000 0.00000 0.01126
72 5PY 0.00000 -0.00310 -0.00488 -0.01704 0.00000
73 5PZ 0.00000 0.00220 0.00039 0.00527 0.00000
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75 6D+1 -0.00005 0.00000 0.00000 0.00000 0.00043
76 6D-1 0.00000 -0.00070 -0.00048 -0.00262 0.00000
77 6D+2 0.00000 -0.00033 -0.00126 -0.00292 0.00000
78 6D-2 -0.00005 0.00000 0.00000 0.00000 -0.00205
79 4 H 1S 0.00000 0.03448 0.08184 -0.07557 0.13089
80 2S 0.00016 0.04184 0.09713 -0.11972 0.20736
81 3S -0.00020 0.00421 0.00952 -0.04047 0.07009
82 4PX 0.00000 -0.00256 -0.00710 0.00729 -0.00817
83 4PY 0.00000 0.00148 0.00410 0.00024 0.00729
84 4PZ 0.00000 0.00181 0.00164 -0.00310 0.00537
85 5PX -0.00010 -0.00268 -0.00422 0.01226 -0.00997
86 5PY 0.00015 0.00155 0.00244 0.00419 0.01226
87 5PZ -0.00031 0.00220 0.00039 -0.00264 0.00457
88 6D 0 -0.00007 0.00005 -0.00051 0.00053 -0.00092
89 6D+1 0.00002 -0.00061 -0.00041 0.00132 -0.00186
90 6D-1 -0.00004 0.00035 0.00024 -0.00033 0.00132
91 6D+2 -0.00001 0.00016 0.00063 -0.00227 0.00038
92 6D-2 -0.00004 -0.00028 -0.00109 0.00038 -0.00271
93 5 H 1S 0.00000 0.03448 0.08184 -0.07557 -0.13089
94 2S -0.00016 0.04184 0.09713 -0.11972 -0.20736
95 3S 0.00020 0.00421 0.00952 -0.04047 -0.07009
96 4PX 0.00000 0.00256 0.00710 -0.00729 -0.00817
97 4PY 0.00000 0.00148 0.00410 0.00024 -0.00729
98 4PZ 0.00000 0.00181 0.00164 -0.00310 -0.00537
99 5PX -0.00010 0.00268 0.00422 -0.01226 -0.00997
100 5PY -0.00015 0.00155 0.00244 0.00419 -0.01226
101 5PZ 0.00031 0.00220 0.00039 -0.00264 -0.00457
102 6D 0 0.00007 0.00005 -0.00051 0.00053 0.00092
103 6D+1 0.00002 0.00061 0.00041 -0.00132 -0.00186
104 6D-1 0.00004 0.00035 0.00024 -0.00033 -0.00132
105 6D+2 0.00001 0.00016 0.00063 -0.00227 -0.00038
106 6D-2 -0.00004 0.00028 0.00109 -0.00038 -0.00271
11 12 13 14 15
(A1)--O (E)--O (E)--O (A1)--V (A1)--V
Eigenvalues -- -0.54063 -0.43455 -0.43455 0.13062 0.19233
1 1 C 1S 0.00032 0.00000 0.00000 -0.08483 -0.02995
2 2S -0.00715 0.00000 0.00000 0.28390 0.02241
3 3S 0.00146 0.00000 0.00000 0.05263 -0.00524
4 4S 0.01777 0.00000 0.00000 3.43961 -0.28493
5 5PX 0.00000 -0.08386 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 -0.08386 0.00000 0.00000
7 5PZ -0.17764 0.00000 0.00000 0.02036 0.16949
8 6PX 0.00000 -0.09985 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 -0.09985 0.00000 0.00000
10 6PZ -0.25497 0.00000 0.00000 -0.07621 0.32978
11 7PX 0.00000 -0.05588 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 -0.05588 0.00000 0.00000
13 7PZ -0.08831 0.00000 0.00000 -0.08157 1.68963
14 8D 0 -0.01754 0.00000 0.00000 -0.00920 -0.02347
15 8D+1 0.00000 0.01055 0.00000 0.00000 0.00000
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18 8D-2 0.00000 0.00694 0.00000 0.00000 0.00000
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20 9D+1 0.00000 0.02386 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.02386 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00680 0.00000 0.00000
23 9D-2 0.00000 0.00680 0.00000 0.00000 0.00000
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25 10F+1 0.00000 0.00384 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00384 0.00000 0.00000
27 10F+2 0.00000 0.00000 -0.00011 0.00000 0.00000
28 10F-2 0.00000 -0.00011 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 -0.00223 0.00000 0.00000 -0.01710 0.00569
31 2 Cl 1S 0.01412 0.00000 0.00000 -0.00241 -0.02428
32 2S -0.05873 0.00000 0.00000 0.03897 0.14433
33 3S 0.10276 0.00000 0.00000 0.03696 -0.09738
34 4S 0.02322 0.00000 0.00000 0.00083 -0.01824
35 5S 0.13563 0.00000 0.00000 -0.44628 -1.41234
36 6PX 0.00000 -0.24550 0.00000 0.00000 0.00000
37 6PY 0.00000 0.00000 -0.24550 0.00000 0.00000
38 6PZ -0.20312 0.00000 0.00000 -0.05389 -0.09811
39 7PX 0.00000 0.51956 0.00000 0.00000 0.00000
40 7PY 0.00000 0.00000 0.51956 0.00000 0.00000
41 7PZ 0.42696 0.00000 0.00000 0.16046 0.23220
42 8PX 0.00000 0.24505 0.00000 0.00000 0.00000
43 8PY 0.00000 0.00000 0.24505 0.00000 0.00000
44 8PZ 0.18955 0.00000 0.00000 0.04482 0.09595
45 9PX 0.00000 0.36705 0.00000 0.00000 0.00000
46 9PY 0.00000 0.00000 0.36705 0.00000 0.00000
47 9PZ 0.21526 0.00000 0.00000 0.44248 1.21046
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50 10D-1 0.00000 0.00000 0.00088 0.00000 0.00000
51 10D+2 0.00000 0.00000 0.00059 0.00000 0.00000
52 10D-2 0.00000 0.00059 0.00000 0.00000 0.00000
53 11D 0 -0.04766 0.00000 0.00000 0.00384 -0.05459
54 11D+1 0.00000 -0.00340 0.00000 0.00000 0.00000
55 11D-1 0.00000 0.00000 -0.00340 0.00000 0.00000
56 11D+2 0.00000 0.00000 0.00172 0.00000 0.00000
57 11D-2 0.00000 0.00172 0.00000 0.00000 0.00000
58 12F 0 0.01279 0.00000 0.00000 -0.00134 0.01318
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60 12F-1 0.00000 0.00000 0.00394 0.00000 0.00000
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62 12F-2 0.00000 -0.00047 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 -0.00001 0.00000 0.00000 -0.00036 -0.00008
65 3 H 1S 0.04399 0.00000 -0.06822 0.00098 0.00493
66 2S 0.05514 0.00000 -0.12076 -0.23047 0.13353
67 3S 0.03630 0.00000 -0.06603 -1.22132 0.62644
68 4PX 0.00000 -0.00151 0.00000 0.00000 0.00000
69 4PY -0.00414 0.00000 0.00501 -0.01214 0.00887
70 4PZ -0.00222 0.00000 -0.00123 0.00535 0.01269
71 5PX 0.00000 -0.00348 0.00000 0.00000 0.00000
72 5PY -0.00195 0.00000 0.00562 0.15771 -0.06785
73 5PZ -0.01092 0.00000 -0.00207 -0.04322 0.00439
74 6D 0 -0.00146 0.00000 0.00080 0.00485 -0.00227
75 6D+1 0.00000 -0.00004 0.00000 0.00000 0.00000
76 6D-1 0.00146 0.00000 0.00065 0.00400 -0.00490
77 6D+2 -0.00060 0.00000 0.00123 0.00838 0.00059
78 6D-2 0.00000 0.00049 0.00000 0.00000 0.00000
79 4 H 1S 0.04399 -0.05908 0.03411 0.00098 0.00493
80 2S 0.05514 -0.10458 0.06038 -0.23047 0.13353
81 3S 0.03630 -0.05718 0.03301 -1.22132 0.62644
82 4PX -0.00359 0.00338 -0.00282 -0.01052 0.00769
83 4PY 0.00207 -0.00282 0.00012 0.00607 -0.00444
84 4PZ -0.00222 -0.00107 0.00062 0.00535 0.01269
85 5PX -0.00169 0.00335 -0.00394 0.13658 -0.05876
86 5PY 0.00098 -0.00394 -0.00120 -0.07886 0.03392
87 5PZ -0.01092 -0.00179 0.00103 -0.04322 0.00439
88 6D 0 -0.00146 0.00069 -0.00040 0.00485 -0.00227
89 6D+1 0.00127 0.00048 -0.00030 0.00347 -0.00424
90 6D-1 -0.00073 -0.00030 0.00013 -0.00200 0.00245
91 6D+2 0.00030 -0.00032 0.00068 -0.00419 -0.00030
92 6D-2 -0.00052 0.00105 -0.00032 0.00726 0.00051
93 5 H 1S 0.04399 0.05908 0.03411 0.00098 0.00493
94 2S 0.05514 0.10458 0.06038 -0.23047 0.13353
95 3S 0.03630 0.05718 0.03301 -1.22132 0.62644
96 4PX 0.00359 0.00338 0.00282 0.01052 -0.00769
97 4PY 0.00207 0.00282 0.00012 0.00607 -0.00444
98 4PZ -0.00222 0.00107 0.00062 0.00535 0.01269
99 5PX 0.00169 0.00335 0.00394 -0.13658 0.05876
100 5PY 0.00098 0.00394 -0.00120 -0.07886 0.03392
101 5PZ -0.01092 0.00179 0.00103 -0.04322 0.00439
102 6D 0 -0.00146 -0.00069 -0.00040 0.00485 -0.00227
103 6D+1 -0.00127 0.00048 0.00030 -0.00347 0.00424
104 6D-1 -0.00073 0.00030 0.00013 -0.00200 0.00245
105 6D+2 0.00030 0.00032 0.00068 -0.00419 -0.00030
106 6D-2 0.00052 0.00105 0.00032 -0.00726 -0.00051
16 17 18 19 20
(E)--V (E)--V (A1)--V (E)--V (E)--V
Eigenvalues -- 0.20289 0.20289 0.37096 0.37624 0.37624
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2 2S 0.00000 0.00000 -0.18025 0.00000 0.00000
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4 4S 0.00000 0.00000 0.71665 0.00000 0.00000
5 5PX -0.13594 0.00000 0.00000 -0.07969 0.00000
6 5PY 0.00000 -0.13594 0.00000 0.00000 -0.07969
7 5PZ 0.00000 0.00000 -0.18787 0.00000 0.00000
8 6PX -0.42193 0.00000 0.00000 0.54169 0.00000
9 6PY 0.00000 -0.42193 0.00000 0.00000 0.54169
10 6PZ 0.00000 0.00000 -0.50992 0.00000 0.00000
11 7PX -1.86384 0.00000 0.00000 2.51232 0.00000
12 7PY 0.00000 -1.86384 0.00000 0.00000 2.51232
13 7PZ 0.00000 0.00000 1.80802 0.00000 0.00000
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18 8D-2 -0.00355 0.00000 0.00000 0.00699 0.00000
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22 9D+2 0.00000 0.12857 0.00000 0.00000 -0.45077
23 9D-2 0.12857 0.00000 0.00000 -0.45077 0.00000
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26 10F-1 0.00000 0.00245 0.00000 0.00000 -0.02673
27 10F+2 0.00000 -0.00353 0.00000 0.00000 0.05194
28 10F-2 -0.00353 0.00000 0.00000 0.05194 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 -0.00330 0.00000 0.00000
31 2 Cl 1S 0.00000 0.00000 0.00100 0.00000 0.00000
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33 3S 0.00000 0.00000 0.03109 0.00000 0.00000
34 4S 0.00000 0.00000 0.04951 0.00000 0.00000
35 5S 0.00000 0.00000 -1.17541 0.00000 0.00000
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37 6PY 0.00000 0.00023 0.00000 0.00000 0.03328
38 6PZ 0.00000 0.00000 0.06008 0.00000 0.00000
39 7PX -0.03121 0.00000 0.00000 -0.10281 0.00000
40 7PY 0.00000 -0.03121 0.00000 0.00000 -0.10281
41 7PZ 0.00000 0.00000 0.28000 0.00000 0.00000
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66 2S 0.00000 0.29044 0.18766 0.00000 -1.96612
67 3S 0.00000 2.79755 -0.04017 0.00000 -0.68598
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72 5PY 0.00000 -0.21659 0.03900 0.00000 0.40028
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77 6D+2 0.00000 -0.01135 0.01269 0.00000 0.03428
78 6D-2 -0.00108 0.00000 0.00000 -0.00101 0.00000
79 4 H 1S 0.01428 -0.00825 0.02560 -0.03285 0.01897
80 2S 0.25152 -0.14522 0.18766 -1.70271 0.98306
81 3S 2.42275 -1.39878 -0.04017 -0.59408 0.34299
82 4PX 0.01172 -0.01426 0.00258 0.03022 -0.00906
83 4PY -0.01426 -0.00475 -0.00149 -0.00906 0.01976
84 4PZ -0.00887 0.00512 0.01908 -0.00107 0.00062
85 5PX -0.15165 0.11249 0.03378 0.30830 -0.15933
86 5PY 0.11249 -0.02175 -0.01950 -0.15933 0.12432
87 5PZ 0.07548 -0.04358 -0.10250 -0.16662 0.09620
88 6D 0 -0.00333 0.00192 0.00014 0.00684 -0.00395
89 6D+1 -0.00613 0.00215 0.00098 0.01769 -0.00405
90 6D-1 0.00215 -0.00364 -0.00056 -0.00405 0.01301
91 6D+2 0.00445 -0.00365 -0.00634 -0.01528 0.00781
92 6D-2 -0.00879 0.00445 0.01099 0.02546 -0.01528
93 5 H 1S -0.01428 -0.00825 0.02560 0.03285 0.01897
94 2S -0.25152 -0.14522 0.18766 1.70271 0.98306
95 3S -2.42275 -1.39878 -0.04017 0.59408 0.34299
96 4PX 0.01172 0.01426 -0.00258 0.03022 0.00906
97 4PY 0.01426 -0.00475 -0.00149 0.00906 0.01976
98 4PZ 0.00887 0.00512 0.01908 0.00107 0.00062
99 5PX -0.15165 -0.11249 -0.03378 0.30830 0.15933
100 5PY -0.11249 -0.02175 -0.01950 0.15933 0.12432
101 5PZ -0.07548 -0.04358 -0.10250 0.16662 0.09620
102 6D 0 0.00333 0.00192 0.00014 -0.00684 -0.00395
103 6D+1 -0.00613 -0.00215 -0.00098 0.01769 0.00405
104 6D-1 -0.00215 -0.00364 -0.00056 0.00405 0.01301
105 6D+2 -0.00445 -0.00365 -0.00634 0.01528 0.00781
106 6D-2 -0.00879 -0.00445 -0.01099 0.02546 0.01528
21 22 23 24 25
(A1)--V (E)--V (E)--V (E)--V (E)--V
Eigenvalues -- 0.46737 0.51814 0.51814 0.56619 0.56619
1 1 C 1S 0.01924 0.00000 0.00000 0.00000 0.00000
2 2S -0.10115 0.00000 0.00000 0.00000 0.00000
3 3S -0.09038 0.00000 0.00000 0.00000 0.00000
4 4S 3.10591 0.00000 0.00000 0.00000 0.00000
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6 5PY 0.00000 0.00000 -0.00258 0.00000 -0.16690
7 5PZ -0.13224 0.00000 0.00000 0.00000 0.00000
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12 7PY 0.00000 0.00000 0.07148 0.00000 1.93716
13 7PZ 0.81180 0.00000 0.00000 0.00000 0.00000
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23 9D-2 0.00000 -0.06812 0.00000 -0.51478 0.00000
24 10F 0 0.03577 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 -0.00416 0.00000 -0.03515 0.00000
26 10F-1 0.00000 0.00000 -0.00416 0.00000 -0.03515
27 10F+2 0.00000 0.00000 0.01488 0.00000 0.02671
28 10F-2 0.00000 0.01488 0.00000 0.02671 0.00000
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32 2S 0.06523 0.00000 0.00000 0.00000 0.00000
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34 4S 0.03082 0.00000 0.00000 0.00000 0.00000
35 5S -1.28256 0.00000 0.00000 0.00000 0.00000
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37 6PY 0.00000 0.00000 0.12308 0.00000 -0.05749
38 6PZ 0.15090 0.00000 0.00000 0.00000 0.00000
39 7PX 0.00000 -1.07729 0.00000 0.30092 0.00000
40 7PY 0.00000 0.00000 -1.07729 0.00000 0.30092
41 7PZ -0.79633 0.00000 0.00000 0.00000 0.00000
42 8PX 0.00000 -0.02953 0.00000 0.04878 0.00000
43 8PY 0.00000 0.00000 -0.02953 0.00000 0.04878
44 8PZ -0.11892 0.00000 0.00000 0.00000 0.00000
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46 9PY 0.00000 0.00000 1.46637 0.00000 -0.49364
47 9PZ 2.08851 0.00000 0.00000 0.00000 0.00000
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50 10D-1 0.00000 0.00000 0.06260 0.00000 0.07589
51 10D+2 0.00000 0.00000 0.00398 0.00000 0.03090
52 10D-2 0.00000 0.00398 0.00000 0.03090 0.00000
53 11D 0 -0.34588 0.00000 0.00000 0.00000 0.00000
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55 11D-1 0.00000 0.00000 0.14024 0.00000 0.46542
56 11D+2 0.00000 0.00000 0.01888 0.00000 0.22347
57 11D-2 0.00000 0.01888 0.00000 0.22347 0.00000
58 12F 0 0.03794 0.00000 0.00000 0.00000 0.00000
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60 12F-1 0.00000 0.00000 0.00467 0.00000 -0.01982
61 12F+2 0.00000 0.00000 -0.00038 0.00000 -0.01423
62 12F-2 0.00000 -0.00038 0.00000 -0.01423 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00156 0.00000 0.00000 0.00000 0.00000
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66 2S -0.49831 0.00000 -0.16204 0.00000 -0.84645
67 3S -0.16039 0.00000 -0.55793 0.00000 -1.68624
68 4PX 0.00000 -0.00114 0.00000 -0.00196 0.00000
69 4PY 0.01097 0.00000 -0.00274 0.00000 0.00633
70 4PZ -0.00063 0.00000 0.00085 0.00000 0.02385
71 5PX 0.00000 -0.00717 0.00000 0.05149 0.00000
72 5PY 0.06791 0.00000 0.18697 0.00000 0.56087
73 5PZ -0.10541 0.00000 0.01873 0.00000 -0.50875
74 6D 0 0.00430 0.00000 0.00832 0.00000 0.00222
75 6D+1 0.00000 0.00545 0.00000 0.00109 0.00000
76 6D-1 0.00647 0.00000 -0.00140 0.00000 0.02907
77 6D+2 0.00898 0.00000 0.01348 0.00000 0.03507
78 6D-2 0.00000 0.00627 0.00000 0.00084 0.00000
79 4 H 1S -0.00025 0.01268 -0.00732 0.07918 -0.04571
80 2S -0.49831 -0.14033 0.08102 -0.73305 0.42323
81 3S -0.16039 -0.48318 0.27896 -1.46033 0.84312
82 4PX 0.00950 -0.00234 0.00070 0.00426 -0.00359
83 4PY -0.00548 0.00070 -0.00154 -0.00359 0.00011
84 4PZ -0.00063 0.00074 -0.00043 0.02065 -0.01192
85 5PX 0.05881 0.13844 -0.08407 0.43353 -0.22057
86 5PY -0.03395 -0.08407 0.04136 -0.22057 0.17884
87 5PZ -0.10541 0.01622 -0.00937 -0.44059 0.25438
88 6D 0 0.00430 0.00720 -0.00416 0.00192 -0.00111
89 6D+1 0.00560 0.00031 0.00296 0.02207 -0.01212
90 6D-1 -0.00323 0.00296 0.00373 -0.01212 0.00808
91 6D+2 -0.00449 -0.00312 0.00807 -0.01482 0.00940
92 6D-2 0.00778 0.01167 -0.00312 0.02651 -0.01482
93 5 H 1S -0.00025 -0.01268 -0.00732 -0.07918 -0.04571
94 2S -0.49831 0.14033 0.08102 0.73305 0.42323
95 3S -0.16039 0.48318 0.27896 1.46033 0.84312
96 4PX -0.00950 -0.00234 -0.00070 0.00426 0.00359
97 4PY -0.00548 -0.00070 -0.00154 0.00359 0.00011
98 4PZ -0.00063 -0.00074 -0.00043 -0.02065 -0.01192
99 5PX -0.05881 0.13844 0.08407 0.43353 0.22057
100 5PY -0.03395 0.08407 0.04136 0.22057 0.17884
101 5PZ -0.10541 -0.01622 -0.00937 0.44059 0.25438
102 6D 0 0.00430 -0.00720 -0.00416 -0.00192 -0.00111
103 6D+1 -0.00560 0.00031 -0.00296 0.02207 0.01212
104 6D-1 -0.00323 -0.00296 0.00373 0.01212 0.00808
105 6D+2 -0.00449 0.00312 0.00807 0.01482 0.00940
106 6D-2 -0.00778 0.01167 0.00312 0.02651 0.01482
26 27 28 29 30
(A1)--V (E)--V (E)--V (E)--V (E)--V
Eigenvalues -- 0.61114 0.63840 0.63840 0.68806 0.68806
1 1 C 1S 0.14993 0.00000 0.00000 0.00000 0.00000
2 2S -0.27557 0.00000 0.00000 0.00000 0.00000
3 3S -0.14382 0.00000 0.00000 0.00000 0.00000
4 4S 6.37305 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 -0.25031 0.00000 -0.03933 0.00000
6 5PY 0.00000 0.00000 -0.25031 0.00000 -0.03933
7 5PZ 0.13141 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.30288 0.00000 -0.14807 0.00000
9 6PY 0.00000 0.00000 0.30288 0.00000 -0.14807
10 6PZ -0.27468 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 2.43456 0.00000 -0.38413 0.00000
12 7PY 0.00000 0.00000 2.43456 0.00000 -0.38413
13 7PZ -0.95296 0.00000 0.00000 0.00000 0.00000
14 8D 0 -0.03145 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 -0.01022 0.00000 0.00020 0.00000
16 8D-1 0.00000 0.00000 -0.01022 0.00000 0.00020
17 8D+2 0.00000 0.00000 -0.03134 0.00000 -0.01756
18 8D-2 0.00000 -0.03134 0.00000 -0.01756 0.00000
19 9D 0 -0.45646 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 -0.33015 0.00000 0.19063 0.00000
21 9D-1 0.00000 0.00000 -0.33015 0.00000 0.19063
22 9D+2 0.00000 0.00000 -0.63916 0.00000 0.26127
23 9D-2 0.00000 -0.63916 0.00000 0.26127 0.00000
24 10F 0 0.05768 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 -0.01210 0.00000 0.00335 0.00000
26 10F-1 0.00000 0.00000 -0.01210 0.00000 0.00335
27 10F+2 0.00000 0.00000 0.03154 0.00000 -0.02068
28 10F-2 0.00000 0.03154 0.00000 -0.02068 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 -0.08242 0.00000 0.00000 0.00000 0.00000
31 2 Cl 1S 0.00131 0.00000 0.00000 0.00000 0.00000
32 2S 0.01750 0.00000 0.00000 0.00000 0.00000
33 3S 0.05340 0.00000 0.00000 0.00000 0.00000
34 4S 0.00308 0.00000 0.00000 0.00000 0.00000
35 5S -0.25510 0.00000 0.00000 0.00000 0.00000
36 6PX 0.00000 0.00811 0.00000 0.01452 0.00000
37 6PY 0.00000 0.00000 0.00811 0.00000 0.01452
38 6PZ 0.01480 0.00000 0.00000 0.00000 0.00000
39 7PX 0.00000 -0.03857 0.00000 -0.11779 0.00000
40 7PY 0.00000 0.00000 -0.03857 0.00000 -0.11779
41 7PZ -0.07961 0.00000 0.00000 0.00000 0.00000
42 8PX 0.00000 -0.00721 0.00000 -0.00628 0.00000
43 8PY 0.00000 0.00000 -0.00721 0.00000 -0.00628
44 8PZ -0.01887 0.00000 0.00000 0.00000 0.00000
45 9PX 0.00000 -0.21994 0.00000 0.17520 0.00000
46 9PY 0.00000 0.00000 -0.21994 0.00000 0.17520
47 9PZ 0.33902 0.00000 0.00000 0.00000 0.00000
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49 10D+1 0.00000 -0.05767 0.00000 -0.05436 0.00000
50 10D-1 0.00000 0.00000 -0.05767 0.00000 -0.05436
51 10D+2 0.00000 0.00000 -0.04600 0.00000 0.15096
52 10D-2 0.00000 -0.04600 0.00000 0.15096 0.00000
53 11D 0 -0.04724 0.00000 0.00000 0.00000 0.00000
54 11D+1 0.00000 -0.20492 0.00000 -0.24412 0.00000
55 11D-1 0.00000 0.00000 -0.20492 0.00000 -0.24412
56 11D+2 0.00000 0.00000 -0.27067 0.00000 0.77547
57 11D-2 0.00000 -0.27067 0.00000 0.77547 0.00000
58 12F 0 0.00327 0.00000 0.00000 0.00000 0.00000
59 12F+1 0.00000 -0.00557 0.00000 -0.00293 0.00000
60 12F-1 0.00000 0.00000 -0.00557 0.00000 -0.00293
61 12F+2 0.00000 0.00000 0.00795 0.00000 -0.00043
62 12F-2 0.00000 0.00795 0.00000 -0.00043 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00027 0.00000 0.00000 0.00000 0.00000
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66 2S -0.79494 0.00000 -0.81188 0.00000 0.51097
67 3S -1.54685 0.00000 -2.25519 0.00000 0.10321
68 4PX 0.00000 0.02534 0.00000 0.01043 0.00000
69 4PY -0.00236 0.00000 -0.00662 0.00000 -0.01797
70 4PZ -0.00461 0.00000 -0.01557 0.00000 0.00153
71 5PX 0.00000 -0.31225 0.00000 -0.24461 0.00000
72 5PY 0.73622 0.00000 0.76641 0.00000 0.02405
73 5PZ -0.16503 0.00000 -0.03650 0.00000 0.04308
74 6D 0 0.02212 0.00000 0.01967 0.00000 0.00109
75 6D+1 0.00000 0.00948 0.00000 -0.00177 0.00000
76 6D-1 0.02163 0.00000 0.01819 0.00000 0.00369
77 6D+2 0.03388 0.00000 0.03231 0.00000 -0.00447
78 6D-2 0.00000 0.01068 0.00000 0.01674 0.00000
79 4 H 1S 0.08785 0.06176 -0.03566 0.02284 -0.01319
80 2S -0.79494 -0.70311 0.40594 0.44251 -0.25548
81 3S -1.54685 -1.95305 1.12760 0.08939 -0.05161
82 4PX -0.00204 0.00137 0.01384 -0.01087 0.01230
83 4PY 0.00118 0.01384 0.01735 0.01230 0.00333
84 4PZ -0.00461 -0.01348 0.00778 0.00133 -0.00077
85 5PX 0.63759 0.49675 -0.46707 -0.04312 -0.11633
86 5PY -0.36811 -0.46707 -0.04258 -0.11633 -0.17745
87 5PZ -0.16503 -0.03161 0.01825 0.03731 -0.02154
88 6D 0 0.02212 0.01704 -0.00984 0.00094 -0.00055
89 6D+1 0.01873 0.01601 -0.00377 0.00233 -0.00237
90 6D-1 -0.01082 -0.00377 0.01166 -0.00237 -0.00041
91 6D+2 -0.01694 -0.00937 0.01608 0.00918 0.01144
92 6D-2 0.02934 0.02690 -0.00937 0.00083 0.00918
93 5 H 1S 0.08785 -0.06176 -0.03566 -0.02284 -0.01319
94 2S -0.79494 0.70311 0.40594 -0.44251 -0.25548
95 3S -1.54685 1.95305 1.12760 -0.08939 -0.05161
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97 4PY 0.00118 -0.01384 0.01735 -0.01230 0.00333
98 4PZ -0.00461 0.01348 0.00778 -0.00133 -0.00077
99 5PX -0.63759 0.49675 0.46707 -0.04312 0.11633
100 5PY -0.36811 0.46707 -0.04258 0.11633 -0.17745
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102 6D 0 0.02212 -0.01704 -0.00984 -0.00094 -0.00055
103 6D+1 -0.01873 0.01601 0.00377 0.00233 0.00237
104 6D-1 -0.01082 0.00377 0.01166 0.00237 -0.00041
105 6D+2 -0.01694 0.00937 0.01608 -0.00918 0.01144
106 6D-2 -0.02934 0.02690 0.00937 0.00083 -0.00918
31 32 33 34 35
(A1)--V (A1)--V (E)--V (E)--V (A2)--V
Eigenvalues -- 0.68882 0.87193 0.96412 0.96412 1.03990
1 1 C 1S -0.01894 0.03591 0.00000 0.00000 0.00000
2 2S 0.06389 -0.23638 0.00000 0.00000 0.00000
3 3S -0.07012 -0.18188 0.00000 0.00000 0.00000
4 4S 4.55567 5.25940 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.06134 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.06134 0.00000
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12 7PY 0.00000 0.00000 0.00000 0.88278 0.00000
13 7PZ -1.10293 1.38876 0.00000 0.00000 0.00000
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28 10F-2 0.00000 0.00000 0.03544 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.08844
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34 4S -0.04587 0.09146 0.00000 0.00000 0.00000
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80 2S -1.52650 -1.20926 -0.65477 0.37803 0.00000
81 3S -0.77005 -0.34933 -0.14671 0.08470 0.00000
82 4PX 0.02555 0.01942 -0.00349 0.00966 0.02546
83 4PY -0.01475 -0.01121 0.00966 0.00766 0.04410
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86 5PY -0.12790 -0.15239 -0.21874 -0.01021 -0.68356
87 5PZ -0.05439 -0.17997 0.56947 -0.32878 0.00000
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90 6D-1 -0.01040 -0.00884 0.00760 0.00607 -0.01633
91 6D+2 -0.01180 -0.01691 -0.00581 0.00793 0.01331
92 6D-2 0.02043 0.02929 0.01463 -0.00581 0.00769
93 5 H 1S -0.03123 -0.02312 -0.00409 -0.00236 0.00000
94 2S -1.52650 -1.20926 0.65477 0.37803 0.00000
95 3S -0.77005 -0.34933 0.14671 0.08470 0.00000
96 4PX -0.02555 -0.01942 -0.00349 -0.00966 0.02546
97 4PY -0.01475 -0.01121 -0.00966 0.00766 -0.04410
98 4PZ -0.01467 0.00033 0.03981 0.02299 0.00000
99 5PX -0.22152 -0.26395 0.24236 0.21874 -0.39465
100 5PY -0.12790 -0.15239 0.21874 -0.01021 0.68356
101 5PZ -0.05439 -0.17997 -0.56947 -0.32878 0.00000
102 6D 0 0.01769 0.01211 -0.00604 -0.00349 0.00000
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104 6D-1 -0.01040 -0.00884 -0.00760 0.00607 0.01633
105 6D+2 -0.01180 -0.01691 0.00581 0.00793 -0.01331
106 6D-2 -0.02043 -0.02929 0.01463 0.00581 0.00769
36 37 38 39 40
(A1)--V (E)--V (E)--V (A1)--V (E)--V
Eigenvalues -- 1.14406 1.15459 1.15459 1.24606 1.27863
1 1 C 1S -0.01681 0.00000 0.00000 0.02892 0.00000
2 2S 0.08868 0.00000 0.00000 -0.02445 0.00000
3 3S -0.05344 0.00000 0.00000 0.05010 0.00000
4 4S 2.50299 0.00000 0.00000 -2.40931 0.00000
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6 5PY 0.00000 0.00000 -0.13003 0.00000 0.09805
7 5PZ -0.05391 0.00000 0.00000 -0.25114 0.00000
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12 7PY 0.00000 0.00000 -2.34045 0.00000 1.42230
13 7PZ -0.12809 0.00000 0.00000 -2.49285 0.00000
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28 10F-2 0.00000 -0.08543 0.00000 0.00000 0.00000
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32 2S 0.20438 0.00000 0.00000 -0.19871 0.00000
33 3S 1.54856 0.00000 0.00000 -0.95399 0.00000
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43 8PY 0.00000 0.00000 -0.00451 0.00000 -0.05211
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51 10D+2 0.00000 0.00000 -0.02159 0.00000 -0.07417
52 10D-2 0.00000 -0.02159 0.00000 0.00000 0.00000
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55 11D-1 0.00000 0.00000 -0.01274 0.00000 0.58816
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57 11D-2 0.00000 -0.15851 0.00000 0.00000 0.00000
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61 12F+2 0.00000 0.00000 -0.02589 0.00000 -0.05249
62 12F-2 0.00000 -0.02589 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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66 2S -0.85169 0.00000 3.22138 0.04915 0.86324
67 3S -0.03771 0.00000 0.49241 -0.07887 -0.86740
68 4PX 0.00000 -0.03281 0.00000 0.00000 0.00000
69 4PY 0.02485 0.00000 -0.07859 -0.02184 -0.03588
70 4PZ -0.01546 0.00000 0.00024 -0.06420 0.05749
71 5PX 0.00000 0.35223 0.00000 0.00000 0.00000
72 5PY -0.05022 0.00000 -0.26510 0.18081 -0.42036
73 5PZ 0.06596 0.00000 0.36131 0.89194 -0.59487
74 6D 0 -0.02351 0.00000 -0.02106 0.01575 -0.01665
75 6D+1 0.00000 -0.00885 0.00000 0.00000 0.00000
76 6D-1 0.01687 0.00000 -0.02230 -0.01019 0.01807
77 6D+2 0.00218 0.00000 -0.03848 -0.00932 -0.02520
78 6D-2 0.00000 0.02476 0.00000 0.00000 0.00000
79 4 H 1S 0.01295 -0.06163 0.03558 0.03739 0.01180
80 2S -0.85169 2.78980 -1.61069 0.04915 -0.43162
81 3S -0.03771 0.42644 -0.24621 -0.07887 0.43370
82 4PX 0.02152 -0.06714 0.01982 -0.01891 0.04232
83 4PY -0.01242 0.01982 -0.04426 0.01092 0.03742
84 4PZ -0.01546 0.00021 -0.00012 -0.06420 -0.02875
85 5PX -0.04349 -0.11077 0.26731 0.15659 -0.29300
86 5PY 0.02511 0.26731 0.19790 -0.09041 -0.92786
87 5PZ 0.06596 0.31291 -0.18066 0.89194 0.29744
88 6D 0 -0.02351 -0.01824 0.01053 0.01575 0.00832
89 6D+1 0.01461 -0.01894 0.00582 -0.00882 -0.00779
90 6D-1 -0.00843 0.00582 -0.01221 0.00509 0.00459
91 6D+2 -0.00109 0.02738 0.00895 0.00466 0.02505
92 6D-2 0.00189 -0.02267 0.02738 -0.00807 0.02901
93 5 H 1S 0.01295 0.06163 0.03558 0.03739 0.01180
94 2S -0.85169 -2.78980 -1.61069 0.04915 -0.43162
95 3S -0.03771 -0.42644 -0.24621 -0.07887 0.43370
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97 4PY -0.01242 -0.01982 -0.04426 0.01092 0.03742
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99 5PX 0.04349 -0.11077 -0.26731 -0.15659 0.29300
100 5PY 0.02511 -0.26731 0.19790 -0.09041 -0.92786
101 5PZ 0.06596 -0.31291 -0.18066 0.89194 0.29744
102 6D 0 -0.02351 0.01824 0.01053 0.01575 0.00832
103 6D+1 -0.01461 -0.01894 -0.00582 0.00882 0.00779
104 6D-1 -0.00843 -0.00582 -0.01221 0.00509 0.00459
105 6D+2 -0.00109 -0.02738 0.00895 0.00466 0.02505
106 6D-2 -0.00189 -0.02267 -0.02738 0.00807 -0.02901
41 42 43 44 45
(E)--V (A1)--V (E)--V (E)--V (E)--V
Eigenvalues -- 1.27863 1.33061 1.49685 1.49685 1.53893
1 1 C 1S 0.00000 0.04919 0.00000 0.00000 0.00000
2 2S 0.00000 -0.05099 0.00000 0.00000 0.00000
3 3S 0.00000 0.02105 0.00000 0.00000 0.00000
4 4S 0.00000 -3.16624 0.00000 0.00000 0.00000
5 5PX 0.09805 0.00000 -0.22141 0.00000 -0.15489
6 5PY 0.00000 0.00000 0.00000 -0.22141 0.00000
7 5PZ 0.00000 -0.10623 0.00000 0.00000 0.00000
8 6PX -0.27350 0.00000 -4.53260 0.00000 -1.86815
9 6PY 0.00000 0.00000 0.00000 -4.53260 0.00000
10 6PZ 0.00000 -0.21030 0.00000 0.00000 0.00000
11 7PX 1.42230 0.00000 -1.96756 0.00000 -1.26963
12 7PY 0.00000 0.00000 0.00000 -1.96756 0.00000
13 7PZ 0.00000 -0.87522 0.00000 0.00000 0.00000
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18 8D-2 -0.01097 0.00000 0.07945 0.00000 0.03520
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20 9D+1 1.00349 0.00000 0.63523 0.00000 2.04192
21 9D-1 0.00000 0.00000 0.00000 0.63523 0.00000
22 9D+2 0.00000 0.00000 0.00000 2.61439 0.00000
23 9D-2 1.07101 0.00000 2.61439 0.00000 -0.88895
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27 10F+2 0.00000 0.00000 0.00000 -0.13149 0.00000
28 10F-2 -0.09783 0.00000 -0.13149 0.00000 -0.03867
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 -0.07258 0.00000 0.00000 0.00000
31 2 Cl 1S 0.00000 -0.03185 0.00000 0.00000 0.00000
32 2S 0.00000 -0.12775 0.00000 0.00000 0.00000
33 3S 0.00000 -0.78007 0.00000 0.00000 0.00000
34 4S 0.00000 -0.21476 0.00000 0.00000 0.00000
35 5S 0.00000 3.38676 0.00000 0.00000 0.00000
36 6PX 0.03801 0.00000 -0.01201 0.00000 0.06130
37 6PY 0.00000 0.00000 0.00000 -0.01201 0.00000
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39 7PX -0.12295 0.00000 0.13388 0.00000 -0.18128
40 7PY 0.00000 0.00000 0.00000 0.13388 0.00000
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42 8PX -0.05211 0.00000 0.00255 0.00000 -0.10454
43 8PY 0.00000 0.00000 0.00000 0.00255 0.00000
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51 10D+2 0.00000 0.00000 0.00000 0.04452 0.00000
52 10D-2 -0.07417 0.00000 0.04452 0.00000 0.03080
53 11D 0 0.00000 1.11681 0.00000 0.00000 0.00000
54 11D+1 0.58816 0.00000 -0.15813 0.00000 0.48804
55 11D-1 0.00000 0.00000 0.00000 -0.15813 0.00000
56 11D+2 0.00000 0.00000 0.00000 -0.09569 0.00000
57 11D-2 -0.17761 0.00000 -0.09569 0.00000 0.10309
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60 12F-1 0.00000 0.00000 0.00000 -0.01320 0.00000
61 12F+2 0.00000 0.00000 0.00000 -0.00693 0.00000
62 12F-2 -0.05249 0.00000 -0.00693 0.00000 0.05842
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.01920 0.00000 0.00000 0.00000
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66 2S 0.00000 -0.03909 0.00000 5.44512 0.00000
67 3S 0.00000 0.21456 0.00000 1.52817 0.00000
68 4PX 0.06185 0.00000 0.02328 0.00000 -0.08997
69 4PY 0.00000 0.04047 0.00000 0.02854 0.00000
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72 5PY 0.00000 -0.36581 0.00000 -3.10050 0.00000
73 5PZ 0.00000 -0.65344 0.00000 1.46916 0.00000
74 6D 0 0.00000 -0.03333 0.00000 -0.04350 0.00000
75 6D+1 0.00009 0.00000 -0.02287 0.00000 0.00449
76 6D-1 0.00000 0.03282 0.00000 -0.10874 0.00000
77 6D+2 0.00000 -0.02129 0.00000 -0.13579 0.00000
78 6D-2 0.04180 0.00000 0.01185 0.00000 -0.06330
79 4 H 1S -0.02044 0.02628 0.01912 -0.01104 0.00434
80 2S 0.74759 -0.03909 4.71561 -2.72256 1.58785
81 3S -0.75119 0.21456 1.32343 -0.76409 0.80769
82 4PX -0.01144 0.03505 0.02723 -0.00228 0.02007
83 4PY 0.04232 -0.02024 -0.00228 0.02459 -0.06353
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85 5PX -0.58953 -0.31680 -2.45932 1.11055 -0.78101
86 5PY -0.29300 0.18291 1.11055 -1.17696 1.23340
87 5PZ -0.51517 -0.65344 1.27233 -0.73458 -0.47992
88 6D 0 -0.01442 -0.03333 -0.03767 0.02175 -0.03780
89 6D+1 0.01358 0.02843 -0.08727 0.03718 0.00944
90 6D-1 -0.00779 -0.01641 0.03718 -0.04434 -0.00286
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92 6D-2 -0.00845 -0.01843 -0.09888 0.06393 -0.06700
93 5 H 1S 0.02044 0.02628 -0.01912 -0.01104 -0.00434
94 2S -0.74759 -0.03909 -4.71561 -2.72256 -1.58785
95 3S 0.75119 0.21456 -1.32343 -0.76409 -0.80769
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100 5PY 0.29300 0.18291 -1.11055 -1.17696 -1.23340
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105 6D+2 -0.02901 0.01064 -0.06393 -0.02506 -0.00214
106 6D-2 -0.00845 0.01843 -0.09888 -0.06393 -0.06700
46 47 48 49 50
(E)--V (A1)--V (E)--V (E)--V (A1)--V
Eigenvalues -- 1.53893 1.76151 2.23512 2.23512 2.24701
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2 2S 0.00000 1.57399 0.00000 0.00000 0.08501
3 3S 0.00000 0.85231 0.00000 0.00000 -0.06217
4 4S 0.00000 3.14064 0.00000 0.00000 1.65260
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12 7PY -1.26963 0.00000 0.00000 -0.00092 0.00000
13 7PZ 0.00000 -0.86185 0.00000 0.00000 0.02247
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28 10F-2 0.00000 0.00000 -0.23201 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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34 4S 0.00000 -0.10590 0.00000 0.00000 0.13781
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40 7PY -0.18128 0.00000 0.00000 0.13555 0.00000
41 7PZ 0.00000 -0.37325 0.00000 0.00000 0.26918
42 8PX 0.00000 0.00000 -0.13791 0.00000 0.00000
43 8PY -0.10454 0.00000 0.00000 -0.13791 0.00000
44 8PZ 0.00000 0.08595 0.00000 0.00000 -0.11176
45 9PX 0.00000 0.00000 0.01698 0.00000 0.00000
46 9PY -0.01562 0.00000 0.00000 0.01698 0.00000
47 9PZ 0.00000 -0.26933 0.00000 0.00000 0.50975
48 10D 0 0.00000 -0.10147 0.00000 0.00000 0.93539
49 10D+1 0.00000 0.00000 0.00186 0.00000 0.00000
50 10D-1 -0.02153 0.00000 0.00000 0.00186 0.00000
51 10D+2 0.03080 0.00000 0.00000 0.85887 0.00000
52 10D-2 0.00000 0.00000 0.85887 0.00000 0.00000
53 11D 0 0.00000 0.33317 0.00000 0.00000 -1.02331
54 11D+1 0.00000 0.00000 -0.01323 0.00000 0.00000
55 11D-1 0.48804 0.00000 0.00000 -0.01323 0.00000
56 11D+2 0.10309 0.00000 0.00000 -0.58960 0.00000
57 11D-2 0.00000 0.00000 -0.58960 0.00000 0.00000
58 12F 0 0.00000 -0.06555 0.00000 0.00000 -0.48710
59 12F+1 0.00000 0.00000 0.21804 0.00000 0.00000
60 12F-1 0.07222 0.00000 0.00000 0.21804 0.00000
61 12F+2 0.05842 0.00000 0.00000 0.21545 0.00000
62 12F-2 0.00000 0.00000 0.21545 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.03778 0.00000 0.00000 0.01728
65 3 H 1S 0.00501 -0.17491 0.00000 -0.54082 -0.04255
66 2S 1.83349 -1.28717 0.00000 1.53243 -0.18548
67 3S 0.93264 -0.82582 0.00000 -0.44287 -0.20793
68 4PX 0.00000 0.00000 0.03775 0.00000 0.00000
69 4PY 0.05675 -0.14223 0.00000 -0.02887 0.01832
70 4PZ 0.05085 0.04156 0.00000 -0.02052 -0.00859
71 5PX 0.00000 0.00000 -0.24357 0.00000 0.00000
72 5PY -1.49311 1.14346 0.00000 -0.41635 0.05916
73 5PZ -0.55416 -0.46177 0.00000 0.23494 0.07213
74 6D 0 -0.04365 -0.02204 0.00000 0.00560 -0.04407
75 6D+1 0.00000 0.00000 -0.04919 0.00000 0.00000
76 6D-1 0.01109 -0.01513 0.00000 -0.03871 0.00982
77 6D+2 -0.06824 -0.03993 0.00000 -0.05368 0.01521
78 6D-2 0.00000 0.00000 -0.05479 0.00000 0.00000
79 4 H 1S -0.00250 -0.17491 -0.46837 0.27041 -0.04255
80 2S -0.91674 -1.28717 1.32712 -0.76621 -0.18548
81 3S -0.46632 -0.82582 -0.38354 0.22144 -0.20793
82 4PX -0.06353 -0.12318 -0.01221 0.02885 0.01586
83 4PY -0.05329 0.07112 0.02885 0.02110 -0.00916
84 4PZ -0.02543 0.04156 -0.01777 0.01026 -0.00859
85 5PX 1.23340 0.99027 -0.37316 0.07481 0.05123
86 5PY 0.64320 -0.57173 0.07481 -0.28677 -0.02958
87 5PZ 0.27708 -0.46177 0.20346 -0.11747 0.07213
88 6D 0 0.02183 -0.02204 0.00485 -0.00280 -0.04407
89 6D+1 -0.00286 -0.01311 -0.04133 -0.00454 0.00851
90 6D-1 0.00614 0.00757 -0.00454 -0.04657 -0.00491
91 6D+2 -0.06453 0.01996 -0.00048 -0.05451 -0.00761
92 6D-2 0.00214 -0.03458 -0.05396 -0.00048 0.01318
93 5 H 1S -0.00250 -0.17491 0.46837 0.27041 -0.04255
94 2S -0.91674 -1.28717 -1.32712 -0.76621 -0.18548
95 3S -0.46632 -0.82582 0.38354 0.22144 -0.20793
96 4PX 0.06353 0.12318 -0.01221 -0.02885 -0.01586
97 4PY -0.05329 0.07112 -0.02885 0.02110 -0.00916
98 4PZ -0.02543 0.04156 0.01777 0.01026 -0.00859
99 5PX -1.23340 -0.99027 -0.37316 -0.07481 -0.05123
100 5PY 0.64320 -0.57173 -0.07481 -0.28677 -0.02958
101 5PZ 0.27708 -0.46177 -0.20346 -0.11747 0.07213
102 6D 0 0.02183 -0.02204 -0.00485 -0.00280 -0.04407
103 6D+1 0.00286 0.01311 -0.04133 0.00454 -0.00851
104 6D-1 0.00614 0.00757 0.00454 -0.04657 -0.00491
105 6D+2 -0.06453 0.01996 0.00048 -0.05451 -0.00761
106 6D-2 -0.00214 0.03458 -0.05396 0.00048 -0.01318
51 52 53 54 55
(E)--V (E)--V (E)--V (E)--V (A1)--V
Eigenvalues -- 2.29051 2.29051 2.31290 2.31290 2.42303
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00237
2 2S 0.00000 0.00000 0.00000 0.00000 0.34023
3 3S 0.00000 0.00000 0.00000 0.00000 0.14134
4 4S 0.00000 0.00000 0.00000 0.00000 1.35771
5 5PX 0.13521 0.00000 -0.04299 0.00000 0.00000
6 5PY 0.00000 0.13521 0.00000 -0.04299 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.03278
8 6PX -0.11694 0.00000 -0.75853 0.00000 0.00000
9 6PY 0.00000 -0.11694 0.00000 -0.75853 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.23954
11 7PX -0.35156 0.00000 -0.72998 0.00000 0.00000
12 7PY 0.00000 -0.35156 0.00000 -0.72998 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00974
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.04632
15 8D+1 -0.03473 0.00000 0.05260 0.00000 0.00000
16 8D-1 0.00000 -0.03473 0.00000 0.05260 0.00000
17 8D+2 0.00000 -0.02530 0.00000 0.15902 0.00000
18 8D-2 -0.02530 0.00000 0.15902 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00277
20 9D+1 0.27247 0.00000 0.12493 0.00000 0.00000
21 9D-1 0.00000 0.27247 0.00000 0.12493 0.00000
22 9D+2 0.00000 -0.17899 0.00000 0.26799 0.00000
23 9D-2 -0.17899 0.00000 0.26799 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.06371
25 10F+1 -0.20184 0.00000 -0.01102 0.00000 0.00000
26 10F-1 0.00000 -0.20184 0.00000 -0.01102 0.00000
27 10F+2 0.00000 0.09468 0.00000 -0.22777 0.00000
28 10F-2 0.09468 0.00000 -0.22777 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 -0.14060
31 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00316
32 2S 0.00000 0.00000 0.00000 0.00000 -0.01034
33 3S 0.00000 0.00000 0.00000 0.00000 0.05097
34 4S 0.00000 0.00000 0.00000 0.00000 0.05626
35 5S 0.00000 0.00000 0.00000 0.00000 -0.38487
36 6PX 0.03137 0.00000 0.06038 0.00000 0.00000
37 6PY 0.00000 0.03137 0.00000 0.06038 0.00000
38 6PZ 0.00000 0.00000 0.00000 0.00000 -0.01436
39 7PX 0.05732 0.00000 0.16104 0.00000 0.00000
40 7PY 0.00000 0.05732 0.00000 0.16104 0.00000
41 7PZ 0.00000 0.00000 0.00000 0.00000 0.02169
42 8PX -0.09476 0.00000 -0.17994 0.00000 0.00000
43 8PY 0.00000 -0.09476 0.00000 -0.17994 0.00000
44 8PZ 0.00000 0.00000 0.00000 0.00000 0.03449
45 9PX 0.08364 0.00000 0.12910 0.00000 0.00000
46 9PY 0.00000 0.08364 0.00000 0.12910 0.00000
47 9PZ 0.00000 0.00000 0.00000 0.00000 0.18554
48 10D 0 0.00000 0.00000 0.00000 0.00000 0.03834
49 10D+1 0.79410 0.00000 0.62568 0.00000 0.00000
50 10D-1 0.00000 0.79410 0.00000 0.62568 0.00000
51 10D+2 0.00000 0.55699 0.00000 -0.60702 0.00000
52 10D-2 0.55699 0.00000 -0.60702 0.00000 0.00000
53 11D 0 0.00000 0.00000 0.00000 0.00000 -0.07547
54 11D+1 -0.62933 0.00000 -0.53649 0.00000 0.00000
55 11D-1 0.00000 -0.62933 0.00000 -0.53649 0.00000
56 11D+2 0.00000 -0.40249 0.00000 0.46343 0.00000
57 11D-2 -0.40249 0.00000 0.46343 0.00000 0.00000
58 12F 0 0.00000 0.00000 0.00000 0.00000 0.04099
59 12F+1 -0.47119 0.00000 -0.16600 0.00000 0.00000
60 12F-1 0.00000 -0.47119 0.00000 -0.16600 0.00000
61 12F+2 0.00000 -0.19864 0.00000 0.53667 0.00000
62 12F-2 -0.19864 0.00000 0.53667 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.95793
65 3 H 1S 0.00000 0.11409 0.00000 -0.37254 0.18373
66 2S 0.00000 -0.08189 0.00000 1.45863 -0.67348
67 3S 0.00000 0.17276 0.00000 0.16701 -0.09555
68 4PX -0.00335 0.00000 0.03381 0.00000 0.00000
69 4PY 0.00000 0.01110 0.00000 -0.01347 0.02485
70 4PZ 0.00000 0.00788 0.00000 -0.01203 0.00195
71 5PX 0.26728 0.00000 0.00367 0.00000 0.00000
72 5PY 0.00000 0.01540 0.00000 -0.49338 0.20632
73 5PZ 0.00000 -0.24755 0.00000 0.11532 -0.03573
74 6D 0 0.00000 0.02081 0.00000 -0.00433 0.01461
75 6D+1 0.03921 0.00000 -0.01456 0.00000 0.00000
76 6D-1 0.00000 0.00036 0.00000 -0.00516 0.01723
77 6D+2 0.00000 -0.01586 0.00000 -0.05702 0.00517
78 6D-2 0.02058 0.00000 -0.03151 0.00000 0.00000
79 4 H 1S 0.09881 -0.05705 -0.32263 0.18627 0.18373
80 2S -0.07092 0.04094 1.26321 -0.72932 -0.67348
81 3S 0.14962 -0.08638 0.14464 -0.08351 -0.09555
82 4PX 0.00749 -0.00626 -0.00165 0.02047 0.02152
83 4PY -0.00626 0.00026 0.02047 0.02199 -0.01243
84 4PZ 0.00682 -0.00394 -0.01042 0.00602 0.00195
85 5PX 0.07837 0.10907 -0.36911 0.21523 0.17868
86 5PY 0.10907 0.20431 0.21523 -0.12059 -0.10316
87 5PZ -0.21439 0.12378 0.09987 -0.05766 -0.03573
88 6D 0 0.01802 -0.01041 -0.00375 0.00216 0.01461
89 6D+1 0.01007 0.01682 -0.00751 -0.00407 0.01492
90 6D-1 0.01682 0.02950 -0.00407 -0.01221 -0.00861
91 6D+2 0.01578 0.01147 0.01104 -0.03789 -0.00258
92 6D-2 -0.00675 0.01578 -0.05064 0.01104 0.00447
93 5 H 1S -0.09881 -0.05705 0.32263 0.18627 0.18373
94 2S 0.07092 0.04094 -1.26321 -0.72932 -0.67348
95 3S -0.14962 -0.08638 -0.14464 -0.08351 -0.09555
96 4PX 0.00749 0.00626 -0.00165 -0.02047 -0.02152
97 4PY 0.00626 0.00026 -0.02047 0.02199 -0.01243
98 4PZ -0.00682 -0.00394 0.01042 0.00602 0.00195
99 5PX 0.07837 -0.10907 -0.36911 -0.21523 -0.17868
100 5PY -0.10907 0.20431 -0.21523 -0.12059 -0.10316
101 5PZ 0.21439 0.12378 -0.09987 -0.05766 -0.03573
102 6D 0 -0.01802 -0.01041 0.00375 0.00216 0.01461
103 6D+1 0.01007 -0.01682 -0.00751 0.00407 -0.01492
104 6D-1 -0.01682 0.02950 0.00407 -0.01221 -0.00861
105 6D+2 -0.01578 0.01147 -0.01104 -0.03789 -0.00258
106 6D-2 -0.00675 -0.01578 -0.05064 -0.01104 -0.00447
56 57 58 59 60
(A2)--V (A1)--V (E)--V (E)--V (A1)--V
Eigenvalues -- 2.42705 2.50020 2.53350 2.53350 2.58279
1 1 C 1S 0.00000 -0.01956 0.00000 0.00000 -0.09191
2 2S 0.00000 0.65848 0.00000 0.00000 1.17755
3 3S 0.00000 0.31293 0.00000 0.00000 0.73809
4 4S 0.00000 3.71893 0.00000 0.00000 5.47051
5 5PX 0.00000 0.00000 0.17612 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.17612 0.00000
7 5PZ 0.00000 -0.29286 0.00000 0.00000 0.60710
8 6PX 0.00000 0.00000 -0.75278 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 -0.75278 0.00000
10 6PZ 0.00000 0.21298 0.00000 0.00000 -1.77566
11 7PX 0.00000 0.00000 0.25704 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.25704 0.00000
13 7PZ 0.00000 0.18394 0.00000 0.00000 -0.05865
14 8D 0 0.00000 -0.12046 0.00000 0.00000 -0.12850
15 8D+1 0.00000 0.00000 -0.06576 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 -0.06576 0.00000
17 8D+2 0.00000 0.00000 0.00000 -0.00535 0.00000
18 8D-2 0.00000 0.00000 -0.00535 0.00000 0.00000
19 9D 0 0.00000 -0.05499 0.00000 0.00000 -0.31805
20 9D+1 0.00000 0.00000 0.76252 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.76252 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.42549 0.00000
23 9D-2 0.00000 0.00000 0.42549 0.00000 0.00000
24 10F 0 0.00000 0.09921 0.00000 0.00000 0.41214
25 10F+1 0.00000 0.00000 -0.27177 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 -0.27177 0.00000
27 10F+2 0.00000 0.00000 0.00000 -0.02126 0.00000
28 10F-2 0.00000 0.00000 -0.02126 0.00000 0.00000
29 10F+3 0.04352 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 -0.36783 0.00000 0.00000 -0.37206
31 2 Cl 1S 0.00000 0.01557 0.00000 0.00000 0.00613
32 2S 0.00000 -0.02254 0.00000 0.00000 -0.06015
33 3S 0.00000 0.29043 0.00000 0.00000 0.04148
34 4S 0.00000 0.24011 0.00000 0.00000 0.13897
35 5S 0.00000 -1.55761 0.00000 0.00000 -0.78280
36 6PX 0.00000 0.00000 0.00576 0.00000 0.00000
37 6PY 0.00000 0.00000 0.00000 0.00576 0.00000
38 6PZ 0.00000 -0.34421 0.00000 0.00000 0.34197
39 7PX 0.00000 0.00000 0.01838 0.00000 0.00000
40 7PY 0.00000 0.00000 0.00000 0.01838 0.00000
41 7PZ 0.00000 -0.81261 0.00000 0.00000 1.10642
42 8PX 0.00000 0.00000 -0.01824 0.00000 0.00000
43 8PY 0.00000 0.00000 0.00000 -0.01824 0.00000
44 8PZ 0.00000 0.98665 0.00000 0.00000 -1.03195
45 9PX 0.00000 0.00000 -0.25086 0.00000 0.00000
46 9PY 0.00000 0.00000 0.00000 -0.25086 0.00000
47 9PZ 0.00000 1.18685 0.00000 0.00000 -0.12700
48 10D 0 0.00000 0.44381 0.00000 0.00000 -0.03892
49 10D+1 0.00000 0.00000 -0.62860 0.00000 0.00000
50 10D-1 0.00000 0.00000 0.00000 -0.62860 0.00000
51 10D+2 0.00000 0.00000 0.00000 0.25318 0.00000
52 10D-2 0.00000 0.00000 0.25318 0.00000 0.00000
53 11D 0 0.00000 -0.66180 0.00000 0.00000 0.11169
54 11D+1 0.00000 0.00000 0.65928 0.00000 0.00000
55 11D-1 0.00000 0.00000 0.00000 0.65928 0.00000
56 11D+2 0.00000 0.00000 0.00000 -0.23676 0.00000
57 11D-2 0.00000 0.00000 -0.23676 0.00000 0.00000
58 12F 0 0.00000 0.38142 0.00000 0.00000 -0.06765
59 12F+1 0.00000 0.00000 -0.45240 0.00000 0.00000
60 12F-1 0.00000 0.00000 0.00000 -0.45240 0.00000
61 12F+2 0.00000 0.00000 0.00000 0.60070 0.00000
62 12F-2 0.00000 0.00000 0.60070 0.00000 0.00000
63 12F+3 0.99892 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 -0.20720 0.00000 0.00000 -0.17640
65 3 H 1S 0.00000 0.35362 0.00000 0.12063 0.34174
66 2S 0.00000 -1.38397 0.00000 0.75607 -2.44033
67 3S 0.00000 -0.28053 0.00000 -0.07044 -0.65022
68 4PX 0.00764 0.00000 -0.00411 0.00000 0.00000
69 4PY 0.00000 0.03866 0.00000 -0.00660 0.05619
70 4PZ 0.00000 -0.00054 0.00000 0.03122 -0.02617
71 5PX 0.02610 0.00000 -0.08980 0.00000 0.00000
72 5PY 0.00000 0.39205 0.00000 -0.46463 0.93012
73 5PZ 0.00000 -0.22159 0.00000 -0.15916 -0.19153
74 6D 0 0.00000 0.03286 0.00000 -0.07524 0.04364
75 6D+1 -0.00440 0.00000 0.11116 0.00000 0.00000
76 6D-1 0.00000 0.00566 0.00000 -0.00608 0.01780
77 6D+2 0.00000 -0.01517 0.00000 0.00504 0.07110
78 6D-2 -0.00584 0.00000 0.02423 0.00000 0.00000
79 4 H 1S 0.00000 0.35362 0.10447 -0.06031 0.34174
80 2S 0.00000 -1.38397 0.65478 -0.37803 -2.44033
81 3S 0.00000 -0.28053 -0.06100 0.03522 -0.65022
82 4PX -0.00382 0.03348 -0.00598 0.00108 0.04866
83 4PY -0.00662 -0.01933 0.00108 -0.00473 -0.02810
84 4PZ 0.00000 -0.00054 0.02704 -0.01561 -0.02617
85 5PX -0.01305 0.33952 -0.37093 0.16231 0.80551
86 5PY -0.02260 -0.19602 0.16231 -0.18351 -0.46506
87 5PZ 0.00000 -0.22159 -0.13784 0.07958 -0.19153
88 6D 0 0.00000 0.03286 -0.06516 0.03762 0.04364
89 6D+1 0.00220 0.00490 0.02323 0.05077 0.01542
90 6D-1 0.00381 -0.00283 0.05077 0.08185 -0.00890
91 6D+2 0.00506 0.00759 0.00831 0.01943 -0.03555
92 6D-2 0.00292 -0.01314 0.00984 0.00831 0.06158
93 5 H 1S 0.00000 0.35362 -0.10447 -0.06031 0.34174
94 2S 0.00000 -1.38397 -0.65478 -0.37803 -2.44033
95 3S 0.00000 -0.28053 0.06100 0.03522 -0.65022
96 4PX -0.00382 -0.03348 -0.00598 -0.00108 -0.04866
97 4PY 0.00662 -0.01933 -0.00108 -0.00473 -0.02810
98 4PZ 0.00000 -0.00054 -0.02704 -0.01561 -0.02617
99 5PX -0.01305 -0.33952 -0.37093 -0.16231 -0.80551
100 5PY 0.02260 -0.19602 -0.16231 -0.18351 -0.46506
101 5PZ 0.00000 -0.22159 0.13784 0.07958 -0.19153
102 6D 0 0.00000 0.03286 0.06516 0.03762 0.04364
103 6D+1 0.00220 -0.00490 0.02323 -0.05077 -0.01542
104 6D-1 -0.00381 -0.00283 -0.05077 0.08185 -0.00890
105 6D+2 -0.00506 0.00759 -0.00831 0.01943 -0.03555
106 6D-2 0.00292 0.01314 0.00984 -0.00831 -0.06158
61 62 63 64 65
(E)--V (E)--V (E)--V (E)--V (A1)--V
Eigenvalues -- 2.59467 2.59467 2.68712 2.68712 2.69529
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.04839
2 2S 0.00000 0.00000 0.00000 0.00000 0.08776
3 3S 0.00000 0.00000 0.00000 0.00000 -0.02328
4 4S 0.00000 0.00000 0.00000 0.00000 1.29715
5 5PX 0.00000 0.07389 0.47729 0.00000 0.00000
6 5PY 0.07389 0.00000 0.00000 0.47729 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.49001
8 6PX 0.00000 -0.66660 -3.12868 0.00000 0.00000
9 6PY -0.66660 0.00000 0.00000 -3.12868 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.01969
11 7PX 0.00000 -0.04184 -0.97784 0.00000 0.00000
12 7PY -0.04184 0.00000 0.00000 -0.97784 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.23165
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.29225
15 8D+1 0.00000 0.01513 0.17158 0.00000 0.00000
16 8D-1 0.01513 0.00000 0.00000 0.17158 0.00000
17 8D+2 0.01612 0.00000 0.00000 0.05007 0.00000
18 8D-2 0.00000 0.01612 0.05007 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 -0.76735
20 9D+1 0.00000 0.16923 1.02220 0.00000 0.00000
21 9D-1 0.16923 0.00000 0.00000 1.02220 0.00000
22 9D+2 0.13323 0.00000 0.00000 0.72206 0.00000
23 9D-2 0.00000 0.13323 0.72206 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 -0.09242
25 10F+1 0.00000 0.05416 -0.01965 0.00000 0.00000
26 10F-1 0.05416 0.00000 0.00000 -0.01965 0.00000
27 10F+2 -0.12936 0.00000 0.00000 -0.34476 0.00000
28 10F-2 0.00000 -0.12936 -0.34476 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 -0.37260
31 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00572
32 2S 0.00000 0.00000 0.00000 0.00000 0.10029
33 3S 0.00000 0.00000 0.00000 0.00000 0.02169
34 4S 0.00000 0.00000 0.00000 0.00000 -0.19003
35 5S 0.00000 0.00000 0.00000 0.00000 0.35263
36 6PX 0.00000 0.54393 -0.28595 0.00000 0.00000
37 6PY 0.54393 0.00000 0.00000 -0.28595 0.00000
38 6PZ 0.00000 0.00000 0.00000 0.00000 -0.05955
39 7PX 0.00000 1.72918 -0.93086 0.00000 0.00000
40 7PY 1.72918 0.00000 0.00000 -0.93086 0.00000
41 7PZ 0.00000 0.00000 0.00000 0.00000 -0.22602
42 8PX 0.00000 -1.64904 0.87149 0.00000 0.00000
43 8PY -1.64904 0.00000 0.00000 0.87149 0.00000
44 8PZ 0.00000 0.00000 0.00000 0.00000 0.17005
45 9PX 0.00000 -0.72913 0.41407 0.00000 0.00000
46 9PY -0.72913 0.00000 0.00000 0.41407 0.00000
47 9PZ 0.00000 0.00000 0.00000 0.00000 -0.28859
48 10D 0 0.00000 0.00000 0.00000 0.00000 -0.63071
49 10D+1 0.00000 -0.29010 -0.23230 0.00000 0.00000
50 10D-1 -0.29010 0.00000 0.00000 -0.23230 0.00000
51 10D+2 -0.12685 0.00000 0.00000 -0.15742 0.00000
52 10D-2 0.00000 -0.12685 -0.15742 0.00000 0.00000
53 11D 0 0.00000 0.00000 0.00000 0.00000 0.76350
54 11D+1 0.00000 0.28689 0.24374 0.00000 0.00000
55 11D-1 0.28689 0.00000 0.00000 0.24374 0.00000
56 11D+2 0.11769 0.00000 0.00000 0.14571 0.00000
57 11D-2 0.00000 0.11769 0.14571 0.00000 0.00000
58 12F 0 0.00000 0.00000 0.00000 0.00000 -0.62944
59 12F+1 0.00000 -0.28752 -0.31129 0.00000 0.00000
60 12F-1 -0.28752 0.00000 0.00000 -0.31129 0.00000
61 12F+2 -0.28168 0.00000 0.00000 -0.33092 0.00000
62 12F-2 0.00000 -0.28168 -0.33092 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 -0.06048
65 3 H 1S -0.22422 0.00000 0.00000 -0.70244 0.23821
66 2S 0.88921 0.00000 0.00000 3.98285 -0.90913
67 3S 0.03926 0.00000 0.00000 0.06875 -0.11711
68 4PX 0.00000 -0.01236 -0.03980 0.00000 0.00000
69 4PY -0.03806 0.00000 0.00000 -0.10914 0.07524
70 4PZ 0.04573 0.00000 0.00000 0.14668 -0.05923
71 5PX 0.00000 0.03450 0.29048 0.00000 0.00000
72 5PY -0.33967 0.00000 0.00000 -1.57403 0.08934
73 5PZ 0.15944 0.00000 0.00000 0.23182 -0.29237
74 6D 0 -0.02177 0.00000 0.00000 -0.01687 0.02367
75 6D+1 0.00000 -0.06275 -0.02166 0.00000 0.00000
76 6D-1 -0.00746 0.00000 0.00000 -0.08006 0.05979
77 6D+2 -0.02541 0.00000 0.00000 -0.09511 -0.05032
78 6D-2 0.00000 -0.01103 0.04352 0.00000 0.00000
79 4 H 1S 0.11211 -0.19418 -0.60833 0.35122 0.23821
80 2S -0.44461 0.77008 3.44925 -1.99142 -0.90913
81 3S -0.01963 0.03400 0.05954 -0.03438 -0.11711
82 4PX 0.01113 -0.03163 -0.09181 0.03002 0.06516
83 4PY -0.01879 0.01113 0.03002 -0.05714 -0.03762
84 4PZ -0.02286 0.03960 0.12703 -0.07334 -0.05923
85 5PX 0.16202 -0.24612 -1.10790 0.80736 0.07737
86 5PY -0.05904 0.16202 0.80736 -0.17565 -0.04467
87 5PZ -0.07972 0.13808 0.20076 -0.11591 -0.29237
88 6D 0 0.01089 -0.01886 -0.01461 0.00843 0.02367
89 6D+1 -0.02394 -0.02128 -0.06546 0.02529 0.05178
90 6D-1 -0.04892 -0.02394 0.02529 -0.03626 -0.02990
91 6D+2 -0.01463 0.00623 0.06003 0.00886 0.02516
92 6D-2 0.00623 -0.02182 -0.06045 0.06003 -0.04358
93 5 H 1S 0.11211 0.19418 0.60833 0.35122 0.23821
94 2S -0.44461 -0.77008 -3.44925 -1.99142 -0.90913
95 3S -0.01963 -0.03400 -0.05954 -0.03438 -0.11711
96 4PX -0.01113 -0.03163 -0.09181 -0.03002 -0.06516
97 4PY -0.01879 -0.01113 -0.03002 -0.05714 -0.03762
98 4PZ -0.02286 -0.03960 -0.12703 -0.07334 -0.05923
99 5PX -0.16202 -0.24612 -1.10790 -0.80736 -0.07737
100 5PY -0.05904 -0.16202 -0.80736 -0.17565 -0.04467
101 5PZ -0.07972 -0.13808 -0.20076 -0.11591 -0.29237
102 6D 0 0.01089 0.01886 0.01461 0.00843 0.02367
103 6D+1 0.02394 -0.02128 -0.06546 -0.02529 -0.05178
104 6D-1 -0.04892 0.02394 -0.02529 -0.03626 -0.02990
105 6D+2 -0.01463 -0.00623 -0.06003 0.00886 0.02516
106 6D-2 -0.00623 -0.02182 -0.06045 -0.06003 0.04358
66 67 68 69 70
(A1)--V (E)--V (E)--V (A2)--V (E)--V
Eigenvalues -- 2.98940 3.03291 3.03291 3.09562 3.23578
1 1 C 1S 0.00167 0.00000 0.00000 0.00000 0.00000
2 2S 0.23954 0.00000 0.00000 0.00000 0.00000
3 3S 0.13683 0.00000 0.00000 0.00000 0.00000
4 4S -0.99904 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 -0.86764 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.86764 0.00000 -0.05611
7 5PZ 0.51515 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 4.22995 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 -4.22995 0.00000 0.15142
10 6PZ -1.22595 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 1.29266 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 -1.29266 0.00000 -0.42743
13 7PZ -1.06425 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.50560 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.36479 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 -0.36479 0.00000 -0.00559
17 8D+2 0.00000 0.00000 -0.00814 0.00000 -0.77729
18 8D-2 0.00000 0.00814 0.00000 0.00000 0.00000
19 9D 0 -0.74624 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 -1.11414 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 1.11414 0.00000 -0.21500
22 9D+2 0.00000 0.00000 1.33110 0.00000 1.44004
23 9D-2 0.00000 -1.33110 0.00000 0.00000 0.00000
24 10F 0 0.29422 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 -0.27992 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.27992 0.00000 -0.09272
27 10F+2 0.00000 0.00000 0.06998 0.00000 -0.41530
28 10F-2 0.00000 -0.06998 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.86202 0.00000
30 10F-3 0.07834 0.00000 0.00000 0.00000 0.00000
31 2 Cl 1S -0.01235 0.00000 0.00000 0.00000 0.00000
32 2S 0.08133 0.00000 0.00000 0.00000 0.00000
33 3S -0.15519 0.00000 0.00000 0.00000 0.00000
34 4S -0.31426 0.00000 0.00000 0.00000 0.00000
35 5S 1.81915 0.00000 0.00000 0.00000 0.00000
36 6PX 0.00000 -0.05017 0.00000 0.00000 0.00000
37 6PY 0.00000 0.00000 0.05017 0.00000 0.03787
38 6PZ -0.29874 0.00000 0.00000 0.00000 0.00000
39 7PX 0.00000 -0.15061 0.00000 0.00000 0.00000
40 7PY 0.00000 0.00000 0.15061 0.00000 0.13151
41 7PZ -1.43230 0.00000 0.00000 0.00000 0.00000
42 8PX 0.00000 0.15700 0.00000 0.00000 0.00000
43 8PY 0.00000 0.00000 -0.15700 0.00000 -0.12576
44 8PZ 0.95899 0.00000 0.00000 0.00000 0.00000
45 9PX 0.00000 -0.05978 0.00000 0.00000 0.00000
46 9PY 0.00000 0.00000 0.05978 0.00000 0.17502
47 9PZ -0.45460 0.00000 0.00000 0.00000 0.00000
48 10D 0 -0.25124 0.00000 0.00000 0.00000 0.00000
49 10D+1 0.00000 -0.10434 0.00000 0.00000 0.00000
50 10D-1 0.00000 0.00000 0.10434 0.00000 0.19783
51 10D+2 0.00000 0.00000 0.00739 0.00000 0.10874
52 10D-2 0.00000 -0.00739 0.00000 0.00000 0.00000
53 11D 0 0.62010 0.00000 0.00000 0.00000 0.00000
54 11D+1 0.00000 0.10796 0.00000 0.00000 0.00000
55 11D-1 0.00000 0.00000 -0.10796 0.00000 -0.34492
56 11D+2 0.00000 0.00000 -0.05153 0.00000 -0.18610
57 11D-2 0.00000 0.05153 0.00000 0.00000 0.00000
58 12F 0 0.06571 0.00000 0.00000 0.00000 0.00000
59 12F+1 0.00000 -0.14710 0.00000 0.00000 0.00000
60 12F-1 0.00000 0.00000 0.14710 0.00000 0.22196
61 12F+2 0.00000 0.00000 0.14968 0.00000 0.17783
62 12F-2 0.00000 -0.14968 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 -0.03442 0.00000
64 12F-3 0.00053 0.00000 0.00000 0.00000 0.00000
65 3 H 1S 0.01300 0.00000 -0.23832 0.00000 0.13052
66 2S -0.31708 0.00000 4.29304 0.00000 0.50473
67 3S -0.02176 0.00000 0.41308 0.00000 -0.02541
68 4PX 0.00000 0.05000 0.00000 -0.22590 0.00000
69 4PY 0.07641 0.00000 -0.29871 0.00000 -0.27384
70 4PZ -0.14972 0.00000 -0.16454 0.00000 0.20702
71 5PX 0.00000 -0.35866 0.00000 0.44933 0.00000
72 5PY 0.12190 0.00000 -1.52962 0.00000 0.36925
73 5PZ 0.27481 0.00000 0.76594 0.00000 -0.04623
74 6D 0 -0.17811 0.00000 -0.11371 0.00000 -0.18479
75 6D+1 0.00000 -0.11166 0.00000 -0.16111 0.00000
76 6D-1 0.07202 0.00000 0.02053 0.00000 -0.14731
77 6D+2 0.03785 0.00000 -0.22965 0.00000 0.11378
78 6D-2 0.00000 -0.10201 0.00000 -0.02693 0.00000
79 4 H 1S 0.01300 0.20639 0.11916 0.00000 -0.06526
80 2S -0.31708 -3.71788 -2.14652 0.00000 -0.25236
81 3S -0.02176 -0.35773 -0.20654 0.00000 0.01271
82 4PX 0.06618 0.23653 0.10769 0.11295 0.06392
83 4PY -0.03821 -0.10769 -0.11217 0.19563 -0.16313
84 4PZ -0.14972 0.14250 0.08227 0.00000 -0.10351
85 5PX 0.10557 1.05755 0.81765 -0.22466 -0.38036
86 5PY -0.06095 -0.81765 -0.11341 -0.38913 -0.28956
87 5PZ 0.27481 -0.66332 -0.38297 0.00000 0.02312
88 6D 0 -0.17811 0.09847 0.05685 0.00000 0.09239
89 6D+1 0.06237 -0.04331 0.03946 0.08055 -0.01956
90 6D-1 -0.03601 -0.03946 0.08888 0.13952 -0.18119
91 6D+2 -0.01892 -0.14361 0.01910 0.02333 0.17373
92 6D-2 0.03278 0.14673 0.14361 0.01347 0.03461
93 5 H 1S 0.01300 -0.20639 0.11916 0.00000 -0.06526
94 2S -0.31708 3.71788 -2.14652 0.00000 -0.25236
95 3S -0.02176 0.35773 -0.20654 0.00000 0.01271
96 4PX -0.06618 0.23653 -0.10769 0.11295 -0.06392
97 4PY -0.03821 0.10769 -0.11217 -0.19563 -0.16313
98 4PZ -0.14972 -0.14250 0.08227 0.00000 -0.10351
99 5PX -0.10557 1.05755 -0.81765 -0.22466 0.38036
100 5PY -0.06095 0.81765 -0.11341 0.38913 -0.28956
101 5PZ 0.27481 0.66332 -0.38297 0.00000 0.02312
102 6D 0 -0.17811 -0.09847 0.05685 0.00000 0.09239
103 6D+1 -0.06237 -0.04331 -0.03946 0.08055 0.01956
104 6D-1 -0.03601 0.03946 0.08888 -0.13952 -0.18119
105 6D+2 -0.01892 0.14361 0.01910 -0.02333 0.17373
106 6D-2 -0.03278 0.14673 -0.14361 0.01347 -0.03461
71 72 73 74 75
(E)--V (E)--V (E)--V (E)--V (E)--V
Eigenvalues -- 3.23578 3.36082 3.36082 3.42198 3.42198
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5PX -0.05611 -0.59671 0.00000 -0.50872 0.00000
6 5PY 0.00000 0.00000 -0.59671 0.00000 -0.50872
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.15142 2.81071 0.00000 2.42053 0.00000
9 6PY 0.00000 0.00000 2.81071 0.00000 2.42053
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX -0.42743 1.04746 0.00000 0.18549 0.00000
12 7PY 0.00000 0.00000 1.04746 0.00000 0.18549
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 -0.00559 -0.84116 0.00000 0.25349 0.00000
16 8D-1 0.00000 0.00000 -0.84116 0.00000 0.25349
17 8D+2 0.00000 0.00000 -0.12316 0.00000 -0.48914
18 8D-2 -0.77729 -0.12316 0.00000 -0.48914 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 -0.21500 0.66078 0.00000 -0.79034 0.00000
21 9D-1 0.00000 0.00000 0.66078 0.00000 -0.79034
22 9D+2 0.00000 0.00000 -0.94230 0.00000 0.17373
23 9D-2 1.44004 -0.94230 0.00000 0.17373 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 -0.09272 -0.22096 0.00000 0.57667 0.00000
26 10F-1 0.00000 0.00000 -0.22096 0.00000 0.57667
27 10F+2 0.00000 0.00000 -0.36972 0.00000 0.33229
28 10F-2 -0.41530 -0.36972 0.00000 0.33229 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
35 5S 0.00000 0.00000 0.00000 0.00000 0.00000
36 6PX 0.03787 -0.06844 0.00000 -0.05602 0.00000
37 6PY 0.00000 0.00000 -0.06844 0.00000 -0.05602
38 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
39 7PX 0.13151 -0.39978 0.00000 -0.19950 0.00000
40 7PY 0.00000 0.00000 -0.39978 0.00000 -0.19950
41 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
42 8PX -0.12576 0.24420 0.00000 0.19476 0.00000
43 8PY 0.00000 0.00000 0.24420 0.00000 0.19476
44 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 9PX 0.17502 -0.18429 0.00000 0.01655 0.00000
46 9PY 0.00000 0.00000 -0.18429 0.00000 0.01655
47 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
48 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D+1 0.19783 -0.12623 0.00000 -0.12531 0.00000
50 10D-1 0.00000 0.00000 -0.12623 0.00000 -0.12531
51 10D+2 0.00000 0.00000 0.00948 0.00000 0.04661
52 10D-2 0.10874 0.00948 0.00000 0.04661 0.00000
53 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D+1 -0.34492 0.45040 0.00000 0.25938 0.00000
55 11D-1 0.00000 0.00000 0.45040 0.00000 0.25938
56 11D+2 0.00000 0.00000 0.02552 0.00000 -0.09093
57 11D-2 -0.18610 0.02552 0.00000 -0.09093 0.00000
58 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 12F+1 0.22196 -0.18573 0.00000 -0.45074 0.00000
60 12F-1 0.00000 0.00000 -0.18573 0.00000 -0.45074
61 12F+2 0.00000 0.00000 -0.13105 0.00000 0.14468
62 12F-2 0.17783 -0.13105 0.00000 0.14468 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
65 3 H 1S 0.00000 0.00000 0.08991 0.00000 -0.07282
66 2S 0.00000 0.00000 -2.50279 0.00000 -1.70230
67 3S 0.00000 0.00000 -0.62694 0.00000 -0.20508
68 4PX -0.12623 0.19713 0.00000 -0.17315 0.00000
69 4PY 0.00000 0.00000 -0.26914 0.00000 -0.14991
70 4PZ 0.00000 0.00000 0.06910 0.00000 -0.06027
71 5PX -0.50916 -0.14138 0.00000 -0.23549 0.00000
72 5PY 0.00000 0.00000 1.30587 0.00000 1.25564
73 5PZ 0.00000 0.00000 -1.03763 0.00000 0.10810
74 6D 0 0.00000 0.00000 0.14201 0.00000 0.31510
75 6D+1 -0.19248 0.07993 0.00000 -0.03154 0.00000
76 6D-1 0.00000 0.00000 0.29929 0.00000 0.11895
77 6D+2 0.00000 0.00000 -0.07582 0.00000 -0.01340
78 6D-2 0.19372 -0.03117 0.00000 0.10434 0.00000
79 4 H 1S 0.11303 0.07786 -0.04495 -0.06307 0.03641
80 2S 0.43711 -2.16748 1.25139 -1.47423 0.85115
81 3S -0.02201 -0.54295 0.31347 -0.17760 0.10254
82 4PX -0.23694 -0.15257 0.20190 -0.15572 -0.01006
83 4PY 0.06392 0.20190 0.08056 -0.01006 -0.16734
84 4PZ 0.17928 0.05984 -0.03455 -0.05220 0.03014
85 5PX 0.14965 0.94405 -0.62667 0.88285 -0.64568
86 5PY -0.38036 -0.62667 0.22043 -0.64568 0.13729
87 5PZ -0.04004 -0.89861 0.51881 0.09362 -0.05405
88 6D 0 -0.16003 0.12299 -0.07101 0.27288 -0.15755
89 6D+1 -0.15860 0.24445 -0.09499 0.08133 -0.06517
90 6D-1 -0.01956 -0.09499 0.13477 -0.06517 0.00608
91 6D+2 0.03461 0.01933 -0.04233 0.05099 0.07491
92 6D-2 0.13376 -0.06466 0.01933 0.01604 0.05099
93 5 H 1S -0.11303 -0.07786 -0.04495 0.06307 0.03641
94 2S -0.43711 2.16748 1.25139 1.47423 0.85115
95 3S 0.02201 0.54295 0.31347 0.17760 0.10254
96 4PX -0.23694 -0.15257 -0.20190 -0.15572 0.01006
97 4PY -0.06392 -0.20190 0.08056 0.01006 -0.16734
98 4PZ -0.17928 -0.05984 -0.03455 0.05220 0.03014
99 5PX 0.14965 0.94405 0.62667 0.88285 0.64568
100 5PY 0.38036 0.62667 0.22043 0.64568 0.13729
101 5PZ 0.04004 0.89861 0.51881 -0.09362 -0.05405
102 6D 0 0.16003 -0.12299 -0.07101 -0.27288 -0.15755
103 6D+1 -0.15860 0.24445 0.09499 0.08133 0.06517
104 6D-1 0.01956 0.09499 0.13477 0.06517 0.00608
105 6D+2 -0.03461 -0.01933 -0.04233 -0.05099 0.07491
106 6D-2 0.13376 -0.06466 -0.01933 0.01604 -0.05099
76 77 78 79 80
(A2)--V (A1)--V (E)--V (E)--V (A1)--V
Eigenvalues -- 3.56732 3.64307 3.69598 3.69598 3.78157
1 1 C 1S 0.00000 0.05733 0.00000 0.00000 -0.07107
2 2S 0.00000 -0.28877 0.00000 0.00000 0.29553
3 3S 0.00000 -0.23011 0.00000 0.00000 0.45971
4 4S 0.00000 1.26199 0.00000 0.00000 0.20571
5 5PX 0.00000 0.00000 0.00000 -0.56211 0.00000
6 5PY 0.00000 0.00000 -0.56211 0.00000 0.00000
7 5PZ 0.00000 -0.32741 0.00000 0.00000 -0.12587
8 6PX 0.00000 0.00000 0.00000 4.05841 0.00000
9 6PY 0.00000 0.00000 4.05841 0.00000 0.00000
10 6PZ 0.00000 0.36223 0.00000 0.00000 -0.17660
11 7PX 0.00000 0.00000 0.00000 0.89439 0.00000
12 7PY 0.00000 0.00000 0.89439 0.00000 0.00000
13 7PZ 0.00000 0.52354 0.00000 0.00000 -0.13524
14 8D 0 0.00000 -0.78843 0.00000 0.00000 -0.03928
15 8D+1 0.00000 0.00000 0.00000 -0.18385 0.00000
16 8D-1 0.00000 0.00000 -0.18385 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.09788 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.09788 0.00000
19 9D 0 0.00000 1.78170 0.00000 0.00000 -0.17856
20 9D+1 0.00000 0.00000 0.00000 -0.87097 0.00000
21 9D-1 0.00000 0.00000 -0.87097 0.00000 0.00000
22 9D+2 0.00000 0.00000 -2.20069 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 -2.20069 0.00000
24 10F 0 0.00000 0.52163 0.00000 0.00000 0.60383
25 10F+1 0.00000 0.00000 0.00000 -0.16478 0.00000
26 10F-1 0.00000 0.00000 -0.16478 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.50860 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.50860 0.00000
29 10F+3 0.16802 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.49233 0.00000 0.00000 -0.51317
31 2 Cl 1S 0.00000 -0.01496 0.00000 0.00000 -0.00693
32 2S 0.00000 0.22135 0.00000 0.00000 0.09783
33 3S 0.00000 0.01732 0.00000 0.00000 -0.00523
34 4S 0.00000 -0.27324 0.00000 0.00000 -0.16989
35 5S 0.00000 -1.29137 0.00000 0.00000 0.25811
36 6PX 0.00000 0.00000 0.00000 -0.00765 0.00000
37 6PY 0.00000 0.00000 -0.00765 0.00000 0.00000
38 6PZ 0.00000 -0.04505 0.00000 0.00000 -0.07452
39 7PX 0.00000 0.00000 0.00000 -0.04807 0.00000
40 7PY 0.00000 0.00000 -0.04807 0.00000 0.00000
41 7PZ 0.00000 0.79158 0.00000 0.00000 -0.16696
42 8PX 0.00000 0.00000 0.00000 0.02981 0.00000
43 8PY 0.00000 0.00000 0.02981 0.00000 0.00000
44 8PZ 0.00000 0.07630 0.00000 0.00000 0.21154
45 9PX 0.00000 0.00000 0.00000 -0.00498 0.00000
46 9PY 0.00000 0.00000 -0.00498 0.00000 0.00000
47 9PZ 0.00000 0.36457 0.00000 0.00000 -0.07428
48 10D 0 0.00000 -0.35040 0.00000 0.00000 -0.14929
49 10D+1 0.00000 0.00000 0.00000 0.02867 0.00000
50 10D-1 0.00000 0.00000 0.02867 0.00000 0.00000
51 10D+2 0.00000 0.00000 -0.03902 0.00000 0.00000
52 10D-2 0.00000 0.00000 0.00000 -0.03902 0.00000
53 11D 0 0.00000 -0.14739 0.00000 0.00000 0.09082
54 11D+1 0.00000 0.00000 0.00000 -0.02498 0.00000
55 11D-1 0.00000 0.00000 -0.02498 0.00000 0.00000
56 11D+2 0.00000 0.00000 0.11504 0.00000 0.00000
57 11D-2 0.00000 0.00000 0.00000 0.11504 0.00000
58 12F 0 0.00000 -0.05956 0.00000 0.00000 0.08689
59 12F+1 0.00000 0.00000 0.00000 -0.02025 0.00000
60 12F-1 0.00000 0.00000 -0.02025 0.00000 0.00000
61 12F+2 0.00000 0.00000 -0.11709 0.00000 0.00000
62 12F-2 0.00000 0.00000 0.00000 -0.11709 0.00000
63 12F+3 0.01360 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00281 0.00000 0.00000 0.03024
65 3 H 1S 0.00000 0.25134 -0.50578 0.00000 -0.55796
66 2S 0.00000 0.06918 -3.88331 0.00000 0.23007
67 3S 0.00000 -0.05875 -0.64062 0.00000 -0.22338
68 4PX -0.28762 0.00000 0.00000 -0.04507 0.00000
69 4PY 0.00000 -0.18708 -0.23926 0.00000 -0.20404
70 4PZ 0.00000 -0.06312 -0.16380 0.00000 0.03481
71 5PX 0.21347 0.00000 0.00000 0.37105 0.00000
72 5PY 0.00000 0.21539 2.05846 0.00000 0.28733
73 5PZ 0.00000 0.38160 -0.62149 0.00000 -0.08084
74 6D 0 0.00000 -0.07448 -0.22585 0.00000 0.23361
75 6D+1 0.49461 0.00000 0.00000 0.11122 0.00000
76 6D-1 0.00000 -0.19029 0.07977 0.00000 0.17883
77 6D+2 0.00000 0.07406 0.62898 0.00000 0.22436
78 6D-2 0.18315 0.00000 0.00000 0.08103 0.00000
79 4 H 1S 0.00000 0.25134 0.25289 -0.43802 -0.55796
80 2S 0.00000 0.06918 1.94165 -3.36304 0.23007
81 3S 0.00000 -0.05875 0.32031 -0.55479 -0.22338
82 4PX 0.14381 -0.16201 0.08409 -0.19071 -0.17670
83 4PY 0.24908 0.09354 -0.09362 0.08409 0.10202
84 4PZ 0.00000 -0.06312 0.08190 -0.14186 0.03481
85 5PX -0.10674 0.18653 -0.73067 1.63661 0.24884
86 5PY -0.18487 -0.10770 0.79290 -0.73067 -0.14367
87 5PZ 0.00000 0.38160 0.31074 -0.53823 -0.08084
88 6D 0 0.00000 -0.07448 0.11293 -0.19559 0.23361
89 6D+1 -0.24731 -0.16480 0.01362 0.08763 0.15487
90 6D-1 -0.42835 0.09515 0.10336 0.01362 -0.08942
91 6D+2 -0.15861 -0.03703 0.21801 -0.23727 -0.11218
92 6D-2 -0.09158 0.06414 -0.23727 0.49199 0.19430
93 5 H 1S 0.00000 0.25134 0.25289 0.43802 -0.55796
94 2S 0.00000 0.06918 1.94165 3.36304 0.23007
95 3S 0.00000 -0.05875 0.32031 0.55479 -0.22338
96 4PX 0.14381 0.16201 -0.08409 -0.19071 0.17670
97 4PY -0.24908 0.09354 -0.09362 -0.08409 0.10202
98 4PZ 0.00000 -0.06312 0.08190 0.14186 0.03481
99 5PX -0.10674 -0.18653 0.73067 1.63661 -0.24884
100 5PY 0.18487 -0.10770 0.79290 0.73067 -0.14367
101 5PZ 0.00000 0.38160 0.31074 0.53823 -0.08084
102 6D 0 0.00000 -0.07448 0.11293 0.19559 0.23361
103 6D+1 -0.24731 0.16480 -0.01362 0.08763 -0.15487
104 6D-1 0.42835 0.09515 0.10336 -0.01362 -0.08942
105 6D+2 0.15861 -0.03703 0.21801 0.23727 -0.11218
106 6D-2 -0.09158 -0.06414 0.23727 0.49199 -0.19430
81 82 83 84 85
(E)--V (E)--V (A1)--V (E)--V (E)--V
Eigenvalues -- 3.90833 3.90833 4.09459 4.09731 4.09731
1 1 C 1S 0.00000 0.00000 0.02980 0.00000 0.00000
2 2S 0.00000 0.00000 0.08237 0.00000 0.00000
3 3S 0.00000 0.00000 0.05387 0.00000 0.00000
4 4S 0.00000 0.00000 -0.70411 0.00000 0.00000
5 5PX 0.00000 0.05747 0.00000 0.00000 0.01815
6 5PY 0.05747 0.00000 0.00000 0.01815 0.00000
7 5PZ 0.00000 0.00000 0.26251 0.00000 0.00000
8 6PX 0.00000 -1.35226 0.00000 0.00000 0.06592
9 6PY -1.35226 0.00000 0.00000 0.06592 0.00000
10 6PZ 0.00000 0.00000 -0.83214 0.00000 0.00000
11 7PX 0.00000 -0.31482 0.00000 0.00000 -0.71573
12 7PY -0.31482 0.00000 0.00000 -0.71573 0.00000
13 7PZ 0.00000 0.00000 -1.30266 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.06523 0.00000 0.00000
15 8D+1 0.00000 -0.37284 0.00000 0.00000 -0.37378
16 8D-1 -0.37284 0.00000 0.00000 -0.37378 0.00000
17 8D+2 0.20926 0.00000 0.00000 0.16339 0.00000
18 8D-2 0.00000 0.20926 0.00000 0.00000 0.16339
19 9D 0 0.00000 0.00000 -0.71286 0.00000 0.00000
20 9D+1 0.00000 1.53104 0.00000 0.00000 0.88937
21 9D-1 1.53104 0.00000 0.00000 0.88937 0.00000
22 9D+2 0.33296 0.00000 0.00000 -0.64126 0.00000
23 9D-2 0.00000 0.33296 0.00000 0.00000 -0.64126
24 10F 0 0.00000 0.00000 -0.05071 0.00000 0.00000
25 10F+1 0.00000 0.41153 0.00000 0.00000 -0.34268
26 10F-1 0.41153 0.00000 0.00000 -0.34268 0.00000
27 10F+2 -0.16747 0.00000 0.00000 0.39968 0.00000
28 10F-2 0.00000 -0.16747 0.00000 0.00000 0.39968
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.39617 0.00000 0.00000
31 2 Cl 1S 0.00000 0.00000 -0.00103 0.00000 0.00000
32 2S 0.00000 0.00000 -0.47581 0.00000 0.00000
33 3S 0.00000 0.00000 -0.63289 0.00000 0.00000
34 4S 0.00000 0.00000 0.53162 0.00000 0.00000
35 5S 0.00000 0.00000 1.83118 0.00000 0.00000
36 6PX 0.00000 -0.10358 0.00000 0.00000 -0.02925
37 6PY -0.10358 0.00000 0.00000 -0.02925 0.00000
38 6PZ 0.00000 0.00000 -0.07900 0.00000 0.00000
39 7PX 0.00000 -0.57510 0.00000 0.00000 -0.22020
40 7PY -0.57510 0.00000 0.00000 -0.22020 0.00000
41 7PZ 0.00000 0.00000 -0.92868 0.00000 0.00000
42 8PX 0.00000 0.37777 0.00000 0.00000 0.10423
43 8PY 0.37777 0.00000 0.00000 0.10423 0.00000
44 8PZ 0.00000 0.00000 0.32503 0.00000 0.00000
45 9PX 0.00000 -0.10094 0.00000 0.00000 0.15501
46 9PY -0.10094 0.00000 0.00000 0.15501 0.00000
47 9PZ 0.00000 0.00000 -0.42292 0.00000 0.00000
48 10D 0 0.00000 0.00000 0.07782 0.00000 0.00000
49 10D+1 0.00000 -0.18388 0.00000 0.00000 0.02997
50 10D-1 -0.18388 0.00000 0.00000 0.02997 0.00000
51 10D+2 -0.01322 0.00000 0.00000 0.01764 0.00000
52 10D-2 0.00000 -0.01322 0.00000 0.00000 0.01764
53 11D 0 0.00000 0.00000 0.33420 0.00000 0.00000
54 11D+1 0.00000 0.65570 0.00000 0.00000 0.03953
55 11D-1 0.65570 0.00000 0.00000 0.03953 0.00000
56 11D+2 0.01929 0.00000 0.00000 -0.01498 0.00000
57 11D-2 0.00000 0.01929 0.00000 0.00000 -0.01498
58 12F 0 0.00000 0.00000 -0.14582 0.00000 0.00000
59 12F+1 0.00000 -0.47568 0.00000 0.00000 -0.00473
60 12F-1 -0.47568 0.00000 0.00000 -0.00473 0.00000
61 12F+2 -0.02415 0.00000 0.00000 0.05183 0.00000
62 12F-2 0.00000 -0.02415 0.00000 0.00000 0.05183
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.01108 0.00000 0.00000
65 3 H 1S 0.29156 0.00000 0.09464 -0.23141 0.00000
66 2S 1.41174 0.00000 -0.23623 0.17284 0.00000
67 3S 0.33132 0.00000 -0.10975 0.25949 0.00000
68 4PX 0.00000 0.02595 0.00000 0.00000 -0.66190
69 4PY -0.01079 0.00000 -0.22265 0.12106 0.00000
70 4PZ -0.45226 0.00000 -0.51359 0.34631 0.00000
71 5PX 0.00000 0.17276 0.00000 0.00000 0.93461
72 5PY -0.81895 0.00000 0.20855 -0.04911 0.00000
73 5PZ 0.23000 0.00000 0.47696 -0.62348 0.00000
74 6D 0 -0.24289 0.00000 0.33625 0.01856 0.00000
75 6D+1 0.00000 -0.46090 0.00000 0.00000 -0.44666
76 6D-1 -0.33340 0.00000 0.04858 0.22627 0.00000
77 6D+2 0.04284 0.00000 -0.24199 -0.04338 0.00000
78 6D-2 0.00000 -0.12543 0.00000 0.00000 -0.27850
79 4 H 1S -0.14578 0.25250 0.09464 0.11570 -0.20040
80 2S -0.70587 1.22260 -0.23623 -0.08642 0.14969
81 3S -0.16566 0.28693 -0.10975 -0.12975 0.22473
82 4PX 0.01591 -0.00161 -0.19282 -0.33903 -0.07468
83 4PY 0.01676 0.01591 0.11133 -0.46616 -0.33903
84 4PZ 0.22613 -0.39167 -0.51359 -0.17316 0.29991
85 5PX 0.42943 -0.57102 0.18061 0.42596 0.19682
86 5PY -0.07517 0.42943 -0.10427 0.68868 0.42596
87 5PZ -0.11500 0.19919 0.47696 0.31174 -0.53995
88 6D 0 0.12144 -0.21035 0.33625 -0.00928 0.01607
89 6D+1 -0.05521 -0.36527 0.04207 -0.29138 0.05804
90 6D-1 -0.42903 -0.05521 -0.02429 -0.27843 -0.29138
91 6D+2 -0.08336 -0.07286 0.12099 -0.21972 -0.10181
92 6D-2 -0.07286 0.00077 -0.20957 -0.10181 -0.10216
93 5 H 1S -0.14578 -0.25250 0.09464 0.11570 0.20040
94 2S -0.70587 -1.22260 -0.23623 -0.08642 -0.14969
95 3S -0.16566 -0.28693 -0.10975 -0.12975 -0.22473
96 4PX -0.01591 -0.00161 0.19282 0.33903 -0.07468
97 4PY 0.01676 -0.01591 0.11133 -0.46616 0.33903
98 4PZ 0.22613 0.39167 -0.51359 -0.17316 -0.29991
99 5PX -0.42943 -0.57102 -0.18061 -0.42596 0.19682
100 5PY -0.07517 -0.42943 -0.10427 0.68868 -0.42596
101 5PZ -0.11500 -0.19919 0.47696 0.31174 0.53995
102 6D 0 0.12144 0.21035 0.33625 -0.00928 -0.01607
103 6D+1 0.05521 -0.36527 -0.04207 0.29138 0.05804
104 6D-1 -0.42903 0.05521 -0.02429 -0.27843 0.29138
105 6D+2 -0.08336 0.07286 0.12099 -0.21972 0.10181
106 6D-2 0.07286 0.00077 0.20957 0.10181 -0.10216
86 87 88 89 90
(A1)--V (E)--V (E)--V (A2)--V (E)--V
Eigenvalues -- 4.20878 4.28138 4.28138 4.32845 4.39784
1 1 C 1S 0.12618 0.00000 0.00000 0.00000 0.00000
2 2S 0.42299 0.00000 0.00000 0.00000 0.00000
3 3S 0.26936 0.00000 0.00000 0.00000 0.00000
4 4S -1.95582 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 -0.20112 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.20112 0.00000 0.03472
7 5PZ 0.92251 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 -0.34865 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.34865 0.00000 -0.55397
10 6PZ -3.03700 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 -0.64245 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.64245 0.00000 -0.73753
13 7PZ -1.30158 0.00000 0.00000 0.00000 0.00000
14 8D 0 -0.27695 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 -0.04797 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.04797 0.00000 0.01213
17 8D+2 0.00000 0.00000 -0.01449 0.00000 -0.15038
18 8D-2 0.00000 0.01449 0.00000 0.00000 0.00000
19 9D 0 -1.60090 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.45967 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 -0.45967 0.00000 -0.77379
22 9D+2 0.00000 0.00000 0.54327 0.00000 0.18037
23 9D-2 0.00000 -0.54327 0.00000 0.00000 0.00000
24 10F 0 -0.58298 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.34480 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 -0.34480 0.00000 -0.30577
27 10F+2 0.00000 0.00000 0.45064 0.00000 0.15264
28 10F-2 0.00000 -0.45064 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 -0.31546 0.00000
30 10F-3 -0.04320 0.00000 0.00000 0.00000 0.00000
31 2 Cl 1S -0.01937 0.00000 0.00000 0.00000 0.00000
32 2S -0.95306 0.00000 0.00000 0.00000 0.00000
33 3S -1.65166 0.00000 0.00000 0.00000 0.00000
34 4S 0.77987 0.00000 0.00000 0.00000 0.00000
35 5S 4.45647 0.00000 0.00000 0.00000 0.00000
36 6PX 0.00000 -0.03199 0.00000 0.00000 0.00000
37 6PY 0.00000 0.00000 0.03199 0.00000 0.06428
38 6PZ -0.34857 0.00000 0.00000 0.00000 0.00000
39 7PX 0.00000 -0.22198 0.00000 0.00000 0.00000
40 7PY 0.00000 0.00000 0.22198 0.00000 0.44889
41 7PZ -2.77949 0.00000 0.00000 0.00000 0.00000
42 8PX 0.00000 0.12496 0.00000 0.00000 0.00000
43 8PY 0.00000 0.00000 -0.12496 0.00000 -0.24963
44 8PZ 1.37513 0.00000 0.00000 0.00000 0.00000
45 9PX 0.00000 0.10687 0.00000 0.00000 0.00000
46 9PY 0.00000 0.00000 -0.10687 0.00000 0.08547
47 9PZ -1.43251 0.00000 0.00000 0.00000 0.00000
48 10D 0 -0.25602 0.00000 0.00000 0.00000 0.00000
49 10D+1 0.00000 0.02459 0.00000 0.00000 0.00000
50 10D-1 0.00000 0.00000 -0.02459 0.00000 0.04287
51 10D+2 0.00000 0.00000 0.03398 0.00000 -0.05471
52 10D-2 0.00000 -0.03398 0.00000 0.00000 0.00000
53 11D 0 1.88996 0.00000 0.00000 0.00000 0.00000
54 11D+1 0.00000 0.10632 0.00000 0.00000 0.00000
55 11D-1 0.00000 0.00000 -0.10632 0.00000 -0.39248
56 11D+2 0.00000 0.00000 -0.09839 0.00000 0.07293
57 11D-2 0.00000 0.09839 0.00000 0.00000 0.00000
58 12F 0 -0.87659 0.00000 0.00000 0.00000 0.00000
59 12F+1 0.00000 -0.18052 0.00000 0.00000 0.00000
60 12F-1 0.00000 0.00000 0.18052 0.00000 0.30217
61 12F+2 0.00000 0.00000 0.14087 0.00000 -0.03389
62 12F-2 0.00000 -0.14087 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 -0.01308 0.00000
64 12F-3 -0.01564 0.00000 0.00000 0.00000 0.00000
65 3 H 1S -0.02069 0.00000 -0.11086 0.00000 -0.17987
66 2S -0.64106 0.00000 -0.23216 0.00000 0.39141
67 3S -0.14821 0.00000 -0.50343 0.00000 0.31730
68 4PX 0.00000 -0.64704 0.00000 0.44542 0.00000
69 4PY -0.18266 0.00000 -0.19335 0.00000 -0.21131
70 4PZ 0.24381 0.00000 -0.01370 0.00000 -0.62148
71 5PX 0.00000 0.81302 0.00000 -0.59585 0.00000
72 5PY 0.48942 0.00000 0.43720 0.00000 0.20854
73 5PZ -0.30729 0.00000 0.12373 0.00000 0.88817
74 6D 0 -0.02328 0.00000 0.38937 0.00000 0.49834
75 6D+1 0.00000 0.54598 0.00000 -0.09805 0.00000
76 6D-1 0.00956 0.00000 0.07735 0.00000 -0.36361
77 6D+2 -0.04254 0.00000 0.08996 0.00000 -0.00094
78 6D-2 0.00000 -0.13524 0.00000 0.62272 0.00000
79 4 H 1S -0.02069 0.09601 0.05543 0.00000 0.08993
80 2S -0.64106 0.20106 0.11608 0.00000 -0.19571
81 3S -0.14821 0.43599 0.25172 0.00000 -0.15865
82 4PX -0.15819 -0.01675 0.36390 -0.22271 -0.07712
83 4PY 0.09133 -0.36390 0.43694 -0.38575 -0.34488
84 4PZ 0.24381 0.01186 0.00685 0.00000 0.31074
85 5PX 0.42385 -0.12464 -0.54136 0.29793 0.08046
86 5PY -0.24471 0.54136 -0.50047 0.51602 0.34789
87 5PZ -0.30729 -0.10715 -0.06186 0.00000 -0.44408
88 6D 0 -0.02328 -0.33720 -0.19469 0.00000 -0.24917
89 6D+1 0.00828 0.07849 -0.26991 0.04902 0.21729
90 6D-1 -0.00478 0.26991 -0.39015 0.08491 0.01275
91 6D+2 0.02127 -0.01961 0.12392 -0.53929 -0.19302
92 6D-2 -0.03684 -0.10128 0.01961 -0.31136 -0.11090
93 5 H 1S -0.02069 -0.09601 0.05543 0.00000 0.08993
94 2S -0.64106 -0.20106 0.11608 0.00000 -0.19571
95 3S -0.14821 -0.43599 0.25172 0.00000 -0.15865
96 4PX 0.15819 -0.01675 -0.36390 -0.22271 0.07712
97 4PY 0.09133 0.36390 0.43694 0.38575 -0.34488
98 4PZ 0.24381 -0.01186 0.00685 0.00000 0.31074
99 5PX -0.42385 -0.12464 0.54136 0.29793 -0.08046
100 5PY -0.24471 -0.54136 -0.50047 -0.51602 0.34789
101 5PZ -0.30729 0.10715 -0.06186 0.00000 -0.44408
102 6D 0 -0.02328 0.33720 -0.19469 0.00000 -0.24917
103 6D+1 -0.00828 0.07849 0.26991 0.04902 -0.21729
104 6D-1 -0.00478 -0.26991 -0.39015 -0.08491 0.01275
105 6D+2 0.02127 0.01961 0.12392 0.53929 -0.19302
106 6D-2 0.03684 -0.10128 -0.01961 -0.31136 0.11090
91 92 93 94 95
(E)--V (A1)--V (A1)--V (E)--V (E)--V
Eigenvalues -- 4.39784 4.50999 4.80605 5.05322 5.05322
1 1 C 1S 0.00000 -0.04902 -0.29821 0.00000 0.00000
2 2S 0.00000 -0.35068 -0.33929 0.00000 0.00000
3 3S 0.00000 -0.14756 0.51098 0.00000 0.00000
4 4S 0.00000 0.11350 -1.71461 0.00000 0.00000
5 5PX -0.03472 0.00000 0.00000 -0.70074 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 -0.70074
7 5PZ 0.00000 -0.08761 0.09085 0.00000 0.00000
8 6PX 0.55397 0.00000 0.00000 1.85690 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 1.85690
10 6PZ 0.00000 0.84789 -1.45015 0.00000 0.00000
11 7PX 0.73753 0.00000 0.00000 0.25210 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.25210
13 7PZ 0.00000 0.69554 -0.42104 0.00000 0.00000
14 8D 0 0.00000 -0.23464 -0.16562 0.00000 0.00000
15 8D+1 -0.01213 0.00000 0.00000 0.15518 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.15518
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.21578
18 8D-2 0.15038 0.00000 0.00000 0.21578 0.00000
19 9D 0 0.00000 -0.14839 0.22425 0.00000 0.00000
20 9D+1 0.77379 0.00000 0.00000 -0.60049 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.60049
22 9D+2 0.00000 0.00000 0.00000 0.00000 -0.23134
23 9D-2 -0.18037 0.00000 0.00000 -0.23134 0.00000
24 10F 0 0.00000 0.49314 0.58837 0.00000 0.00000
25 10F+1 0.30577 0.00000 0.00000 -0.80690 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 -0.80690
27 10F+2 0.00000 0.00000 0.00000 0.00000 -0.18904
28 10F-2 -0.15264 0.00000 0.00000 -0.18904 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.31316 -0.15190 0.00000 0.00000
31 2 Cl 1S 0.00000 -0.00056 -0.01958 0.00000 0.00000
32 2S 0.00000 0.12271 -0.93149 0.00000 0.00000
33 3S 0.00000 0.16316 -1.51867 0.00000 0.00000
34 4S 0.00000 -0.08965 1.10685 0.00000 0.00000
35 5S 0.00000 -0.75535 1.84889 0.00000 0.00000
36 6PX -0.06428 0.00000 0.00000 0.01248 0.00000
37 6PY 0.00000 0.00000 0.00000 0.00000 0.01248
38 6PZ 0.00000 -0.00232 -0.11238 0.00000 0.00000
39 7PX -0.44889 0.00000 0.00000 0.14681 0.00000
40 7PY 0.00000 0.00000 0.00000 0.00000 0.14681
41 7PZ 0.00000 0.31244 -0.56747 0.00000 0.00000
42 8PX 0.24963 0.00000 0.00000 -0.06007 0.00000
43 8PY 0.00000 0.00000 0.00000 0.00000 -0.06007
44 8PZ 0.00000 -0.04593 0.40944 0.00000 0.00000
45 9PX -0.08547 0.00000 0.00000 -0.06877 0.00000
46 9PY 0.00000 0.00000 0.00000 0.00000 -0.06877
47 9PZ 0.00000 0.20062 -0.60269 0.00000 0.00000
48 10D 0 0.00000 -0.10954 -0.22642 0.00000 0.00000
49 10D+1 -0.04287 0.00000 0.00000 -0.04100 0.00000
50 10D-1 0.00000 0.00000 0.00000 0.00000 -0.04100
51 10D+2 0.00000 0.00000 0.00000 0.00000 -0.02202
52 10D-2 0.05471 0.00000 0.00000 -0.02202 0.00000
53 11D 0 0.00000 -0.10252 0.55634 0.00000 0.00000
54 11D+1 0.39248 0.00000 0.00000 -0.07665 0.00000
55 11D-1 0.00000 0.00000 0.00000 0.00000 -0.07665
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.05320
57 11D-2 -0.07293 0.00000 0.00000 0.05320 0.00000
58 12F 0 0.00000 0.10076 -0.12651 0.00000 0.00000
59 12F+1 -0.30217 0.00000 0.00000 0.14140 0.00000
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.14140
61 12F+2 0.00000 0.00000 0.00000 0.00000 -0.06050
62 12F-2 0.03389 0.00000 0.00000 -0.06050 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 -0.02490 0.02906 0.00000 0.00000
65 3 H 1S 0.00000 -0.01634 -0.33530 0.00000 -0.47367
66 2S 0.00000 0.17709 0.23987 0.00000 -0.73104
67 3S 0.00000 0.12755 0.17243 0.00000 0.14595
68 4PX 0.38941 0.00000 0.00000 -0.04693 0.00000
69 4PY 0.00000 0.26366 0.62176 0.00000 0.41813
70 4PZ 0.00000 0.37780 -0.12306 0.00000 -0.46087
71 5PX -0.39434 0.00000 0.00000 -0.58230 0.00000
72 5PY 0.00000 -0.38078 -0.20809 0.00000 -0.32720
73 5PZ 0.00000 -0.45891 0.48454 0.00000 0.00569
74 6D 0 0.00000 0.16484 0.30780 0.00000 -0.30369
75 6D+1 -0.13820 0.00000 0.00000 -0.16971 0.00000
76 6D-1 0.00000 0.31717 -0.31250 0.00000 0.14456
77 6D+2 0.00000 -0.40322 0.22841 0.00000 -0.62436
78 6D-2 0.25705 0.00000 0.00000 0.64875 0.00000
79 4 H 1S 0.15577 -0.01634 -0.33530 -0.41021 0.23684
80 2S -0.33897 0.17709 0.23987 -0.63310 0.36552
81 3S -0.27479 0.12755 0.17243 0.12640 -0.07298
82 4PX 0.25583 0.22834 0.53846 0.30186 -0.20138
83 4PY 0.07712 -0.13183 -0.31088 -0.20138 0.06934
84 4PZ 0.53821 0.37780 -0.12306 -0.39913 0.23044
85 5PX -0.25499 -0.32976 -0.18021 -0.39098 -0.11046
86 5PY -0.08046 0.19039 0.10405 -0.11046 -0.51853
87 5PZ -0.76917 -0.45891 0.48454 0.00493 -0.00284
88 6D 0 -0.43158 0.16484 0.30780 -0.26301 0.15185
89 6D+1 0.23816 0.27468 -0.27063 0.06599 -0.13608
90 6D-1 -0.21729 -0.15859 0.15625 -0.13608 -0.09114
91 6D+2 0.11090 0.20161 -0.11420 0.55127 0.33047
92 6D-2 0.06497 -0.34920 0.19781 -0.30608 0.55127
93 5 H 1S -0.15577 -0.01634 -0.33530 0.41021 0.23684
94 2S 0.33897 0.17709 0.23987 0.63310 0.36552
95 3S 0.27479 0.12755 0.17243 -0.12640 -0.07298
96 4PX 0.25583 -0.22834 -0.53846 0.30186 0.20138
97 4PY -0.07712 -0.13183 -0.31088 0.20138 0.06934
98 4PZ -0.53821 0.37780 -0.12306 0.39913 0.23044
99 5PX -0.25499 0.32976 0.18021 -0.39098 0.11046
100 5PY 0.08046 0.19039 0.10405 0.11046 -0.51853
101 5PZ 0.76917 -0.45891 0.48454 -0.00493 -0.00284
102 6D 0 0.43158 0.16484 0.30780 0.26301 0.15185
103 6D+1 0.23816 -0.27468 0.27063 0.06599 0.13608
104 6D-1 0.21729 -0.15859 0.15625 0.13608 -0.09114
105 6D+2 -0.11090 0.20161 -0.11420 -0.55127 0.33047
106 6D-2 0.06497 0.34920 -0.19781 -0.30608 -0.55127
96 97 98 99 100
(A1)--V (E)--V (E)--V (A1)--V (E)--V
Eigenvalues -- 5.25894 5.33577 5.33577 5.47456 5.51546
1 1 C 1S 0.23446 0.00000 0.00000 -0.12949 0.00000
2 2S -0.38405 0.00000 0.00000 -0.80358 0.00000
3 3S -0.95156 0.00000 0.00000 -0.31277 0.00000
4 4S 0.17663 0.00000 0.00000 -0.79647 0.00000
5 5PX 0.00000 0.00000 0.34763 0.00000 0.18048
6 5PY 0.00000 -0.34763 0.00000 0.00000 0.00000
7 5PZ 0.39791 0.00000 0.00000 0.41616 0.00000
8 6PX 0.00000 0.00000 1.38349 0.00000 3.11228
9 6PY 0.00000 -1.38349 0.00000 0.00000 0.00000
10 6PZ -0.83518 0.00000 0.00000 -0.51169 0.00000
11 7PX 0.00000 0.00000 0.23743 0.00000 0.68687
12 7PY 0.00000 -0.23743 0.00000 0.00000 0.00000
13 7PZ -0.01571 0.00000 0.00000 0.15903 0.00000
14 8D 0 0.82392 0.00000 0.00000 -0.35895 0.00000
15 8D+1 0.00000 0.00000 0.32694 0.00000 -0.55089
16 8D-1 0.00000 -0.32694 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.37999 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 -0.37999 0.00000 0.17764
19 9D 0 0.05751 0.00000 0.00000 -0.89029 0.00000
20 9D+1 0.00000 0.00000 0.75431 0.00000 -1.21038
21 9D-1 0.00000 -0.75431 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.30579 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 -0.30579 0.00000 0.73477
24 10F 0 0.36316 0.00000 0.00000 -0.13851 0.00000
25 10F+1 0.00000 0.00000 -0.75197 0.00000 0.23857
26 10F-1 0.00000 0.75197 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.78021 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 -0.78021 0.00000 -0.50546
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.48063 0.00000 0.00000 -0.94253 0.00000
31 2 Cl 1S 0.01233 0.00000 0.00000 0.03002 0.00000
32 2S 0.79699 0.00000 0.00000 1.80836 0.00000
33 3S 1.18713 0.00000 0.00000 2.68300 0.00000
34 4S -1.06728 0.00000 0.00000 -2.53366 0.00000
35 5S -0.66371 0.00000 0.00000 -0.81457 0.00000
36 6PX 0.00000 0.00000 -0.01983 0.00000 0.02403
37 6PY 0.00000 0.01983 0.00000 0.00000 0.00000
38 6PZ -0.02241 0.00000 0.00000 -0.09865 0.00000
39 7PX 0.00000 0.00000 -0.17861 0.00000 0.15747
40 7PY 0.00000 0.17861 0.00000 0.00000 0.00000
41 7PZ -0.19791 0.00000 0.00000 -1.11274 0.00000
42 8PX 0.00000 0.00000 0.07237 0.00000 -0.08505
43 8PY 0.00000 -0.07237 0.00000 0.00000 0.00000
44 8PZ 0.06636 0.00000 0.00000 0.40936 0.00000
45 9PX 0.00000 0.00000 -0.01900 0.00000 -0.05173
46 9PY 0.00000 0.01900 0.00000 0.00000 0.00000
47 9PZ 0.26689 0.00000 0.00000 0.29191 0.00000
48 10D 0 0.04602 0.00000 0.00000 0.10157 0.00000
49 10D+1 0.00000 0.00000 -0.00885 0.00000 0.03474
50 10D-1 0.00000 0.00885 0.00000 0.00000 0.00000
51 10D+2 0.00000 -0.02084 0.00000 0.00000 0.00000
52 10D-2 0.00000 0.00000 0.02084 0.00000 0.04561
53 11D 0 -0.11495 0.00000 0.00000 0.32729 0.00000
54 11D+1 0.00000 0.00000 0.12081 0.00000 -0.12076
55 11D-1 0.00000 -0.12081 0.00000 0.00000 0.00000
56 11D+2 0.00000 0.00735 0.00000 0.00000 0.00000
57 11D-2 0.00000 0.00000 -0.00735 0.00000 -0.10552
58 12F 0 0.11204 0.00000 0.00000 -0.26150 0.00000
59 12F+1 0.00000 0.00000 -0.01958 0.00000 0.03890
60 12F-1 0.00000 0.01958 0.00000 0.00000 0.00000
61 12F+2 0.00000 0.06156 0.00000 0.00000 0.00000
62 12F-2 0.00000 0.00000 -0.06156 0.00000 0.06524
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00924 0.00000 0.00000 0.02334 0.00000
65 3 H 1S 0.03076 -0.50104 0.00000 -0.59830 0.00000
66 2S 0.24896 1.57132 0.00000 0.44099 0.00000
67 3S 0.00868 0.19227 0.00000 0.25350 0.00000
68 4PX 0.00000 0.00000 -0.19674 0.00000 -0.28503
69 4PY -0.21424 0.32554 0.00000 0.37957 0.00000
70 4PZ 0.23009 0.42821 0.00000 -0.34032 0.00000
71 5PX 0.00000 0.00000 0.13774 0.00000 -1.03156
72 5PY -0.08407 -0.97376 0.00000 -0.60791 0.00000
73 5PZ 0.41439 0.98597 0.00000 0.09615 0.00000
74 6D 0 0.26064 0.23128 0.00000 -0.20259 0.00000
75 6D+1 0.00000 0.00000 -0.14275 0.00000 -0.05691
76 6D-1 -0.63889 -1.09843 0.00000 0.02309 0.00000
77 6D+2 -0.28125 -0.16322 0.00000 -0.24847 0.00000
78 6D-2 0.00000 0.00000 -0.05364 0.00000 0.97053
79 4 H 1S 0.03076 0.25052 0.43391 -0.59830 0.45953
80 2S 0.24896 -0.78566 -1.36081 0.44099 -2.44645
81 3S 0.00868 -0.09613 -0.16651 0.25350 -0.29940
82 4PX -0.18554 -0.05577 -0.29334 0.32872 -0.05645
83 4PY 0.10712 0.22894 0.05577 -0.18979 -0.13197
84 4PZ 0.23009 -0.21411 -0.37084 -0.34032 0.02389
85 5PX -0.07281 0.36201 0.76476 -0.52647 1.09283
86 5PY 0.04204 -0.34675 -0.36201 0.30395 -1.22652
87 5PZ 0.41439 -0.49299 -0.85388 0.09615 -0.04753
88 6D 0 0.26064 -0.11564 -0.20030 -0.20259 0.47760
89 6D+1 -0.55330 0.53745 0.78813 0.02000 0.03514
90 6D-1 0.31945 -0.16754 -0.53745 -0.01155 -0.05315
91 6D+2 0.14063 -0.00057 -0.09390 0.12424 0.17358
92 6D-2 -0.24357 0.09390 0.10900 -0.21518 0.66989
93 5 H 1S 0.03076 0.25052 -0.43391 -0.59830 -0.45953
94 2S 0.24896 -0.78566 1.36081 0.44099 2.44645
95 3S 0.00868 -0.09613 0.16651 0.25350 0.29940
96 4PX 0.18554 0.05577 -0.29334 -0.32872 -0.05645
97 4PY 0.10712 0.22894 -0.05577 -0.18979 0.13197
98 4PZ 0.23009 -0.21411 0.37084 -0.34032 -0.02389
99 5PX 0.07281 -0.36201 0.76476 0.52647 1.09283
100 5PY 0.04204 -0.34675 0.36201 0.30395 1.22652
101 5PZ 0.41439 -0.49299 0.85388 0.09615 0.04753
102 6D 0 0.26064 -0.11564 0.20030 -0.20259 -0.47760
103 6D+1 0.55330 -0.53745 0.78813 -0.02000 0.03514
104 6D-1 0.31945 -0.16754 0.53745 -0.01155 0.05315
105 6D+2 0.14063 -0.00057 0.09390 0.12424 -0.17358
106 6D-2 0.24357 -0.09390 0.10900 0.21518 0.66989
101 102 103 104 105
(E)--V (A2)--V (A1)--V (E)--V (E)--V
Eigenvalues -- 5.51546 5.53722 5.63247 6.14961 6.14961
1 1 C 1S 0.00000 0.00000 -0.04574 0.00000 0.00000
2 2S 0.00000 0.00000 1.34185 0.00000 0.00000
3 3S 0.00000 0.00000 1.25978 0.00000 0.00000
4 4S 0.00000 0.00000 2.52610 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.02047
6 5PY 0.18048 0.00000 0.00000 -0.02047 0.00000
7 5PZ 0.00000 0.00000 0.20885 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 5.34019
9 6PY 3.11228 0.00000 0.00000 -5.34019 0.00000
10 6PZ 0.00000 0.00000 -2.22969 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 1.04509
12 7PY 0.68687 0.00000 0.00000 -1.04509 0.00000
13 7PZ 0.00000 0.00000 -0.04858 0.00000 0.00000
14 8D 0 0.00000 0.00000 -0.15385 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.81564
16 8D-1 -0.55089 0.00000 0.00000 0.81564 0.00000
17 8D+2 0.17764 0.00000 0.00000 1.36020 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 -1.36020
19 9D 0 0.00000 0.00000 -0.64785 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.96501
21 9D-1 -1.21038 0.00000 0.00000 0.96501 0.00000
22 9D+2 0.73477 0.00000 0.00000 1.84398 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 -1.84398
24 10F 0 0.00000 0.00000 -0.35765 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.23643
26 10F-1 0.23857 0.00000 0.00000 0.23643 0.00000
27 10F+2 -0.50546 0.00000 0.00000 -0.78355 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.78355
29 10F+3 0.00000 1.76615 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.53247 0.00000 0.00000
31 2 Cl 1S 0.00000 0.00000 0.02847 0.00000 0.00000
32 2S 0.00000 0.00000 1.79458 0.00000 0.00000
33 3S 0.00000 0.00000 2.61421 0.00000 0.00000
34 4S 0.00000 0.00000 -2.58015 0.00000 0.00000
35 5S 0.00000 0.00000 -0.92513 0.00000 0.00000
36 6PX 0.00000 0.00000 0.00000 0.00000 0.00021
37 6PY 0.02403 0.00000 0.00000 -0.00021 0.00000
38 6PZ 0.00000 0.00000 -0.13788 0.00000 0.00000
39 7PX 0.00000 0.00000 0.00000 0.00000 -0.01402
40 7PY 0.15747 0.00000 0.00000 0.01402 0.00000
41 7PZ 0.00000 0.00000 -1.31128 0.00000 0.00000
42 8PX 0.00000 0.00000 0.00000 0.00000 0.00383
43 8PY -0.08505 0.00000 0.00000 -0.00383 0.00000
44 8PZ 0.00000 0.00000 0.58162 0.00000 0.00000
45 9PX 0.00000 0.00000 0.00000 0.00000 -0.11264
46 9PY -0.05173 0.00000 0.00000 0.11264 0.00000
47 9PZ 0.00000 0.00000 0.35368 0.00000 0.00000
48 10D 0 0.00000 0.00000 0.06170 0.00000 0.00000
49 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00238
50 10D-1 0.03474 0.00000 0.00000 0.00238 0.00000
51 10D+2 0.04561 0.00000 0.00000 -0.00532 0.00000
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00532
53 11D 0 0.00000 0.00000 0.53687 0.00000 0.00000
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.04089
55 11D-1 -0.12076 0.00000 0.00000 -0.04089 0.00000
56 11D+2 -0.10552 0.00000 0.00000 -0.02342 0.00000
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.02342
58 12F 0 0.00000 0.00000 -0.35857 0.00000 0.00000
59 12F+1 0.00000 0.00000 0.00000 0.00000 -0.00679
60 12F-1 0.03890 0.00000 0.00000 0.00679 0.00000
61 12F+2 0.06524 0.00000 0.00000 0.00874 0.00000
62 12F-2 0.00000 0.00000 0.00000 0.00000 -0.00874
63 12F+3 0.00000 -0.03134 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 -0.02815 0.00000 0.00000
65 3 H 1S 0.53062 0.00000 0.52227 0.40998 0.00000
66 2S -2.82491 0.00000 -1.89801 5.54150 0.00000
67 3S -0.34571 0.00000 -0.25216 0.23672 0.00000
68 4PX 0.00000 0.63323 0.00000 0.00000 0.17628
69 4PY 0.01975 0.00000 -0.07038 -1.16753 0.00000
70 4PZ 0.02759 0.00000 0.12807 0.30792 0.00000
71 5PX 0.00000 0.27605 0.00000 0.00000 0.07871
72 5PY 1.80096 0.00000 1.03569 -2.30478 0.00000
73 5PZ -0.05488 0.00000 -0.21676 0.82349 0.00000
74 6D 0 0.55148 0.00000 0.37962 -0.34484 0.00000
75 6D+1 0.00000 0.47085 0.00000 0.00000 0.05160
76 6D-1 0.06583 0.00000 0.12970 -0.46031 0.00000
77 6D+2 0.56967 0.00000 0.39313 -0.81557 0.00000
78 6D-2 0.00000 -0.63266 0.00000 0.00000 -0.25891
79 4 H 1S -0.26531 0.00000 0.52227 -0.20499 -0.35505
80 2S 1.41246 0.00000 -1.89801 -2.77075 -4.79908
81 3S 0.17286 0.00000 -0.25216 -0.11836 -0.20501
82 4PX -0.13197 -0.31661 -0.06095 0.42922 0.91971
83 4PY -0.20884 -0.54839 0.03519 -0.42409 -0.42922
84 4PZ -0.01380 0.00000 0.12807 -0.15396 -0.26666
85 5PX -1.22652 -0.13803 0.89693 0.96392 1.74826
86 5PY -0.32343 -0.23907 -0.51785 -0.63523 -0.96392
87 5PZ 0.02744 0.00000 -0.21676 -0.41174 -0.71316
88 6D 0 -0.27574 0.00000 0.37962 0.17242 0.29864
89 6D+1 -0.05315 -0.23542 0.11232 0.17698 0.35813
90 6D-1 -0.02622 -0.40777 -0.06485 -0.15378 -0.17698
91 6D+2 0.87032 0.54790 -0.19656 -0.00971 -0.46527
92 6D-2 0.17358 0.31633 0.34046 0.46527 0.54695
93 5 H 1S -0.26531 0.00000 0.52227 -0.20499 0.35505
94 2S 1.41246 0.00000 -1.89801 -2.77075 4.79908
95 3S 0.17286 0.00000 -0.25216 -0.11836 0.20501
96 4PX 0.13197 -0.31661 0.06095 -0.42922 0.91971
97 4PY -0.20884 0.54839 0.03519 -0.42409 0.42922
98 4PZ -0.01380 0.00000 0.12807 -0.15396 0.26666
99 5PX 1.22652 -0.13803 -0.89693 -0.96392 1.74826
100 5PY -0.32343 0.23907 -0.51785 -0.63523 0.96392
101 5PZ 0.02744 0.00000 -0.21676 -0.41174 0.71316
102 6D 0 -0.27574 0.00000 0.37962 0.17242 -0.29864
103 6D+1 0.05315 -0.23542 -0.11232 -0.17698 0.35813
104 6D-1 -0.02622 0.40777 -0.06485 -0.15378 0.17698
105 6D+2 0.87032 -0.54790 -0.19656 -0.00971 0.46527
106 6D-2 -0.17358 0.31633 -0.34046 -0.46527 0.54695
106
(A1)--V
Eigenvalues -- 13.10484
1 1 C 1S 2.32252
2 2S 11.66661
3 3S -2.61907
4 4S 6.26573
5 5PX 0.00000
6 5PY 0.00000
7 5PZ 0.09021
8 6PX 0.00000
9 6PY 0.00000
10 6PZ -3.29145
11 7PX 0.00000
12 7PY 0.00000
13 7PZ -0.67493
14 8D 0 -0.57040
15 8D+1 0.00000
16 8D-1 0.00000
17 8D+2 0.00000
18 8D-2 0.00000
19 9D 0 -1.43581
20 9D+1 0.00000
21 9D-1 0.00000
22 9D+2 0.00000
23 9D-2 0.00000
24 10F 0 0.66177
25 10F+1 0.00000
26 10F-1 0.00000
27 10F+2 0.00000
28 10F-2 0.00000
29 10F+3 0.00000
30 10F-3 -1.01287
31 2 Cl 1S 0.00500
32 2S 0.02562
33 3S 0.17032
34 4S 0.11208
35 5S -0.68215
36 6PX 0.00000
37 6PY 0.00000
38 6PZ 0.03429
39 7PX 0.00000
40 7PY 0.00000
41 7PZ 0.26122
42 8PX 0.00000
43 8PY 0.00000
44 8PZ -0.19542
45 9PX 0.00000
46 9PY 0.00000
47 9PZ 0.27235
48 10D 0 0.03630
49 10D+1 0.00000
50 10D-1 0.00000
51 10D+2 0.00000
52 10D-2 0.00000
53 11D 0 -0.20463
54 11D+1 0.00000
55 11D-1 0.00000
56 11D+2 0.00000
57 11D-2 0.00000
58 12F 0 0.13521
59 12F+1 0.00000
60 12F-1 0.00000
61 12F+2 0.00000
62 12F-2 0.00000
63 12F+3 0.00000
64 12F-3 -0.03175
65 3 H 1S -0.11012
66 2S -5.47974
67 3S -0.76850
68 4PX 0.00000
69 4PY 0.57657
70 4PZ -0.19718
71 5PX 0.00000
72 5PY 2.62516
73 5PZ -0.83293
74 6D 0 0.25814
75 6D+1 0.00000
76 6D-1 0.34806
77 6D+2 0.52478
78 6D-2 0.00000
79 4 H 1S -0.11012
80 2S -5.47974
81 3S -0.76850
82 4PX 0.49933
83 4PY -0.28829
84 4PZ -0.19718
85 5PX 2.27345
86 5PY -1.31258
87 5PZ -0.83293
88 6D 0 0.25814
89 6D+1 0.30143
90 6D-1 -0.17403
91 6D+2 -0.26239
92 6D-2 0.45447
93 5 H 1S -0.11012
94 2S -5.47974
95 3S -0.76850
96 4PX -0.49933
97 4PY -0.28829
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72 5PY -0.00547 -0.00188 0.00000 0.00030 -0.00012
73 5PZ 0.00104 0.00018 0.00000 -0.00004 0.00006
74 6D 0 -0.00048 -0.00020 0.00000 0.00003 -0.00001
75 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
76 6D-1 -0.00070 -0.00021 0.00000 0.00004 -0.00002
77 6D+2 -0.00102 -0.00035 0.00000 0.00006 -0.00002
78 6D-2 0.00000 0.00000 -0.00001 0.00000 0.00000
79 4 H 1S -0.01040 -0.00585 0.00067 0.00015 -0.00041
80 2S -0.02173 -0.01057 0.00108 0.00064 -0.00071
81 3S -0.01057 -0.00403 0.00040 0.00043 -0.00035
82 4PX 0.00109 0.00057 -0.00004 -0.00002 0.00004
83 4PY 0.00062 0.00013 0.00004 -0.00005 0.00001
84 4PZ -0.00071 -0.00035 0.00003 0.00003 -0.00001
85 5PX 0.00279 0.00114 -0.00005 -0.00012 0.00007
86 5PY 0.00150 0.00048 0.00006 -0.00009 0.00003
87 5PZ -0.00123 -0.00067 0.00002 0.00007 0.00001
88 6D 0 0.00005 0.00001 -0.00001 0.00000 0.00001
89 6D+1 0.00036 0.00017 -0.00001 -0.00002 0.00000
90 6D-1 -0.00010 -0.00006 0.00001 0.00000 0.00000
91 6D+2 -0.00054 -0.00021 0.00000 0.00002 -0.00001
92 6D-2 -0.00002 0.00002 -0.00001 0.00001 0.00000
93 5 H 1S -0.01040 -0.00585 -0.00067 0.00015 -0.00041
94 2S -0.02173 -0.01057 -0.00108 0.00064 -0.00071
95 3S -0.01057 -0.00403 -0.00040 0.00043 -0.00035
96 4PX -0.00109 -0.00057 -0.00004 0.00002 -0.00004
97 4PY 0.00062 0.00013 -0.00004 -0.00005 0.00001
98 4PZ -0.00071 -0.00035 -0.00003 0.00003 -0.00001
99 5PX -0.00279 -0.00114 -0.00005 0.00012 -0.00007
100 5PY 0.00150 0.00048 -0.00006 -0.00009 0.00003
101 5PZ -0.00123 -0.00067 -0.00002 0.00007 0.00001
102 6D 0 0.00005 0.00001 0.00001 0.00000 0.00001
103 6D+1 -0.00036 -0.00017 -0.00001 0.00002 0.00000
104 6D-1 -0.00010 -0.00006 -0.00001 0.00000 0.00000
105 6D+2 -0.00054 -0.00021 0.00000 0.00002 -0.00001
106 6D-2 0.00002 -0.00002 -0.00001 -0.00001 0.00000
71 72 73 74 75
71 5PX 0.00014
72 5PY 0.00000 0.00036
73 5PZ 0.00000 -0.00009 0.00016
74 6D 0 0.00000 0.00003 0.00001 0.00000
75 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
76 6D-1 0.00000 0.00005 -0.00003 0.00000 0.00000
77 6D+2 0.00000 0.00007 -0.00001 0.00001 0.00000
78 6D-2 -0.00002 0.00000 0.00000 0.00000 0.00000
79 4 H 1S 0.00168 0.00089 -0.00084 0.00000 0.00006
80 2S 0.00270 0.00167 -0.00123 0.00005 0.00009
81 3S 0.00099 0.00074 -0.00067 0.00001 0.00003
82 4PX -0.00010 -0.00009 0.00008 0.00000 0.00000
83 4PY 0.00009 -0.00003 -0.00002 -0.00001 0.00000
84 4PZ 0.00006 0.00005 0.00001 0.00001 0.00000
85 5PX -0.00012 -0.00020 0.00008 -0.00001 0.00000
86 5PY 0.00015 -0.00010 0.00002 -0.00001 0.00001
87 5PZ 0.00006 0.00006 0.00011 0.00002 0.00000
88 6D 0 -0.00001 -0.00001 0.00002 0.00000 0.00000
89 6D+1 -0.00002 -0.00002 -0.00001 0.00000 0.00000
90 6D-1 0.00002 0.00001 0.00001 0.00000 0.00000
91 6D+2 0.00001 0.00004 -0.00002 0.00000 0.00000
92 6D-2 -0.00003 0.00000 0.00001 0.00000 0.00000
93 5 H 1S -0.00168 0.00089 -0.00084 0.00000 -0.00006
94 2S -0.00270 0.00167 -0.00123 0.00005 -0.00009
95 3S -0.00099 0.00074 -0.00067 0.00001 -0.00003
96 4PX -0.00010 0.00009 -0.00008 0.00000 0.00000
97 4PY -0.00009 -0.00003 -0.00002 -0.00001 0.00000
98 4PZ -0.00006 0.00005 0.00001 0.00001 0.00000
99 5PX -0.00012 0.00020 -0.00008 0.00001 0.00000
100 5PY -0.00015 -0.00010 0.00002 -0.00001 -0.00001
101 5PZ -0.00006 0.00006 0.00011 0.00002 0.00000
102 6D 0 0.00001 -0.00001 0.00002 0.00000 0.00000
103 6D+1 -0.00002 0.00002 0.00001 0.00000 0.00000
104 6D-1 -0.00002 0.00001 0.00001 0.00000 0.00000
105 6D+2 -0.00001 0.00004 -0.00002 0.00000 0.00000
106 6D-2 -0.00003 0.00000 -0.00001 0.00000 0.00000
76 77 78 79 80
76 6D-1 0.00001
77 6D+2 0.00001 0.00001
78 6D-2 0.00000 0.00000 0.00000
79 4 H 1S 0.00022 0.00012 -0.00030 0.03732
80 2S 0.00036 0.00026 -0.00048 0.05625 0.08614
81 3S 0.00017 0.00012 -0.00017 0.01926 0.03046
82 4PX -0.00002 -0.00001 0.00002 -0.00274 -0.00409
83 4PY 0.00000 -0.00001 -0.00002 0.00158 0.00236
84 4PZ 0.00000 0.00001 -0.00001 0.00112 0.00175
85 5PX -0.00003 -0.00003 0.00002 -0.00308 -0.00474
86 5PY -0.00001 -0.00002 -0.00003 0.00178 0.00274
87 5PZ -0.00001 0.00001 -0.00001 0.00056 0.00104
88 6D 0 0.00000 0.00000 0.00000 -0.00032 -0.00048
89 6D+1 0.00000 0.00000 0.00000 -0.00038 -0.00061
90 6D-1 0.00000 0.00000 0.00000 0.00022 0.00035
91 6D+2 0.00001 0.00001 0.00000 0.00033 0.00051
92 6D-2 0.00000 0.00000 0.00001 -0.00058 -0.00088
93 5 H 1S 0.00022 0.00012 0.00030 -0.00393 -0.01040
94 2S 0.00036 0.00026 0.00048 -0.01040 -0.02173
95 3S 0.00017 0.00012 0.00017 -0.00585 -0.01057
96 4PX 0.00002 0.00001 0.00002 0.00020 -0.00001
97 4PY 0.00000 -0.00001 0.00002 -0.00066 -0.00125
98 4PZ 0.00000 0.00001 0.00001 -0.00041 -0.00071
99 5PX 0.00003 0.00003 0.00002 0.00007 -0.00010
100 5PY -0.00001 -0.00002 0.00003 -0.00190 -0.00317
101 5PZ -0.00001 0.00001 0.00001 -0.00084 -0.00123
102 6D 0 0.00000 0.00000 0.00000 0.00000 0.00005
103 6D+1 0.00000 0.00000 0.00000 -0.00016 -0.00026
104 6D-1 0.00000 0.00000 0.00000 -0.00016 -0.00026
105 6D+2 0.00001 0.00001 0.00000 0.00020 0.00029
106 6D-2 0.00000 0.00000 0.00001 -0.00025 -0.00046
81 82 83 84 85
81 3S 0.01234
82 4PX -0.00136 0.00021
83 4PY 0.00079 -0.00011 0.00008
84 4PZ 0.00053 -0.00008 0.00005 0.00005
85 5PX -0.00163 0.00024 -0.00010 -0.00011 0.00030
86 5PY 0.00094 -0.00010 0.00012 0.00006 -0.00010
87 5PZ 0.00018 -0.00003 0.00002 0.00006 -0.00008
88 6D 0 -0.00020 0.00002 -0.00001 -0.00001 0.00002
89 6D+1 -0.00018 0.00003 -0.00001 -0.00002 0.00004
90 6D-1 0.00010 -0.00001 0.00001 0.00001 -0.00002
91 6D+2 0.00018 -0.00003 0.00001 0.00001 -0.00004
92 6D-2 -0.00031 0.00004 -0.00003 -0.00002 0.00004
93 5 H 1S -0.00585 -0.00020 -0.00066 -0.00041 -0.00007
94 2S -0.01057 0.00001 -0.00125 -0.00071 0.00010
95 3S -0.00403 0.00017 -0.00056 -0.00035 0.00015
96 4PX -0.00017 -0.00005 -0.00003 -0.00001 -0.00005
97 4PY -0.00056 0.00003 -0.00004 -0.00004 0.00006
98 4PZ -0.00035 0.00001 -0.00004 -0.00001 0.00001
99 5PX -0.00015 -0.00005 -0.00006 -0.00001 -0.00008
100 5PY -0.00123 0.00012 -0.00009 -0.00008 0.00018
101 5PZ -0.00067 0.00005 -0.00006 0.00001 0.00003
102 6D 0 0.00001 0.00000 0.00000 0.00001 0.00000
103 6D+1 -0.00013 0.00001 -0.00002 0.00000 0.00000
104 6D-1 -0.00011 0.00001 -0.00001 0.00000 0.00001
105 6D+2 0.00009 -0.00002 0.00000 0.00001 -0.00003
106 6D-2 -0.00019 0.00001 -0.00002 -0.00001 0.00002
86 87 88 89 90
86 5PY 0.00019
87 5PZ 0.00004 0.00016
88 6D 0 -0.00001 0.00001 0.00000
89 6D+1 -0.00002 -0.00003 0.00000 0.00001
90 6D-1 0.00002 0.00002 0.00000 0.00000 0.00000
91 6D+2 0.00000 0.00001 0.00000 0.00000 0.00000
92 6D-2 -0.00004 -0.00001 0.00000 0.00001 0.00000
93 5 H 1S -0.00190 -0.00084 0.00000 0.00016 -0.00016
94 2S -0.00317 -0.00123 0.00005 0.00026 -0.00026
95 3S -0.00123 -0.00067 0.00001 0.00013 -0.00011
96 4PX -0.00012 -0.00005 0.00000 0.00001 -0.00001
97 4PY -0.00009 -0.00006 0.00000 0.00002 -0.00001
98 4PZ -0.00008 0.00001 0.00001 0.00000 0.00000
99 5PX -0.00018 -0.00003 0.00000 0.00000 -0.00001
100 5PY -0.00014 -0.00008 0.00001 0.00003 -0.00002
101 5PZ -0.00008 0.00011 0.00002 -0.00001 0.00000
102 6D 0 0.00001 0.00002 0.00000 0.00000 0.00000
103 6D+1 -0.00003 0.00001 0.00000 0.00000 0.00000
104 6D-1 -0.00002 0.00000 0.00000 0.00000 0.00000
105 6D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
106 6D-2 -0.00004 -0.00002 0.00000 0.00000 0.00000
91 92 93 94 95
91 6D+2 0.00001
92 6D-2 0.00000 0.00001
93 5 H 1S 0.00020 0.00025 0.03732
94 2S 0.00029 0.00046 0.05625 0.08614
95 3S 0.00009 0.00019 0.01926 0.03046 0.01234
96 4PX 0.00002 0.00001 0.00274 0.00409 0.00136
97 4PY 0.00000 0.00002 0.00158 0.00236 0.00079
98 4PZ 0.00001 0.00001 0.00112 0.00175 0.00053
99 5PX 0.00003 0.00002 0.00308 0.00474 0.00163
100 5PY -0.00001 0.00004 0.00178 0.00274 0.00094
101 5PZ 0.00000 0.00002 0.00056 0.00104 0.00018
102 6D 0 0.00000 0.00000 -0.00032 -0.00048 -0.00020
103 6D+1 0.00000 0.00000 0.00038 0.00061 0.00018
104 6D-1 0.00000 0.00000 0.00022 0.00035 0.00010
105 6D+2 0.00001 0.00000 0.00033 0.00051 0.00018
106 6D-2 0.00000 0.00001 0.00058 0.00088 0.00031
96 97 98 99 100
96 4PX 0.00021
97 4PY 0.00011 0.00008
98 4PZ 0.00008 0.00005 0.00005
99 5PX 0.00024 0.00010 0.00011 0.00030
100 5PY 0.00010 0.00012 0.00006 0.00010 0.00019
101 5PZ 0.00003 0.00002 0.00006 0.00008 0.00004
102 6D 0 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001
103 6D+1 0.00003 0.00001 0.00002 0.00004 0.00002
104 6D-1 0.00001 0.00001 0.00001 0.00002 0.00002
105 6D+2 0.00003 0.00001 0.00001 0.00004 0.00000
106 6D-2 0.00004 0.00003 0.00002 0.00004 0.00004
101 102 103 104 105
101 5PZ 0.00016
102 6D 0 0.00001 0.00000
103 6D+1 0.00003 0.00000 0.00001
104 6D-1 0.00002 0.00000 0.00000 0.00000
105 6D+2 0.00001 0.00000 0.00000 0.00000 0.00001
106 6D-2 0.00001 0.00000 0.00001 0.00000 0.00000
106
106 6D-2 0.00001
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 0.98985
2 2S -0.08506 0.19357
3 3S 0.02359 0.04091 0.01048
4 4S -0.02616 0.07687 0.01678 0.03272
5 5PX 0.00000 0.00000 0.00000 0.00000 0.06088
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00646 -0.01217 -0.00328 -0.01096 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.07459
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00278 -0.01113 -0.00352 -0.01314 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.03289
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00329 -0.00948 -0.00239 -0.00646 0.00000
14 8D 0 0.00050 -0.00200 -0.00053 -0.00156 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00232
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00382
19 9D 0 -0.00005 -0.00262 -0.00077 -0.00244 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00144
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00446
24 10F 0 -0.00093 0.00288 0.00060 0.00091 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00029
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00002
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00041 -0.00257 -0.00058 -0.00109 0.00000
31 2 Cl 1S -0.00015 -0.00003 -0.00018 -0.00294 0.00000
32 2S 0.00013 0.00168 0.00106 0.01150 0.00000
33 3S -0.00036 -0.00071 -0.00188 -0.02252 0.00000
34 4S 0.00060 -0.00285 -0.00081 -0.00346 0.00000
35 5S 0.00686 -0.01699 -0.00452 -0.01988 0.00000
36 6PX 0.00000 0.00000 0.00000 0.00000 0.00249
37 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 6PZ -0.00970 0.02504 0.00518 0.00240 0.00000
39 7PX 0.00000 0.00000 0.00000 0.00000 -0.00508
40 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
41 7PZ 0.01783 -0.05009 -0.00942 -0.01066 0.00000
42 8PX 0.00000 0.00000 0.00000 0.00000 -0.00340
43 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
44 8PZ 0.00876 -0.02238 -0.00416 -0.00514 0.00000
45 9PX 0.00000 0.00000 0.00000 0.00000 -0.01423
46 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
47 9PZ 0.00497 -0.01451 -0.00248 -0.00149 0.00000
48 10D 0 -0.00269 0.00705 0.00139 0.00191 0.00000
49 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00309
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-2 0.00000 0.00000 0.00000 0.00000 -0.00019
53 11D 0 -0.00258 0.00866 0.00172 0.00229 0.00000
54 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00377
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-2 0.00000 0.00000 0.00000 0.00000 -0.00038
58 12F 0 0.00071 -0.00228 -0.00044 -0.00046 0.00000
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00122
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00015
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00001 -0.00003 -0.00001 -0.00002 0.00000
65 3 H 1S -0.01536 0.03813 0.00831 0.01674 0.00000
66 2S -0.01950 0.04546 0.00986 0.01997 0.00000
67 3S -0.00264 0.00427 0.00099 0.00251 0.00000
68 4PX 0.00000 0.00000 0.00000 0.00000 0.00116
69 4PY 0.00176 -0.00370 -0.00080 -0.00164 0.00000
70 4PZ -0.00053 0.00105 0.00021 0.00035 0.00000
71 5PX 0.00000 0.00000 0.00000 0.00000 0.00291
72 5PY 0.00148 -0.00253 -0.00053 -0.00105 0.00000
73 5PZ -0.00037 0.00075 0.00012 0.00000 0.00000
74 6D 0 0.00016 -0.00017 -0.00004 -0.00011 0.00000
75 6D+1 0.00000 0.00000 0.00000 0.00000 0.00010
76 6D-1 0.00025 -0.00036 -0.00007 -0.00010 0.00000
77 6D+2 0.00038 -0.00054 -0.00011 -0.00024 0.00000
78 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00052
79 4 H 1S -0.01536 0.03813 0.00831 0.01674 0.03533
80 2S -0.01950 0.04546 0.00986 0.01997 0.05689
81 3S -0.00264 0.00427 0.00099 0.00251 0.02106
82 4PX 0.00153 -0.00321 -0.00069 -0.00142 -0.00218
83 4PY -0.00088 0.00185 0.00040 0.00082 0.00193
84 4PZ -0.00053 0.00105 0.00021 0.00035 0.00134
85 5PX 0.00128 -0.00219 -0.00045 -0.00091 -0.00259
86 5PY -0.00074 0.00126 0.00026 0.00052 0.00317
87 5PZ -0.00037 0.00075 0.00012 0.00000 0.00121
88 6D 0 0.00016 -0.00017 -0.00004 -0.00011 -0.00027
89 6D+1 0.00022 -0.00031 -0.00006 -0.00008 -0.00047
90 6D-1 -0.00013 0.00018 0.00003 0.00005 0.00033
91 6D+2 -0.00019 0.00027 0.00006 0.00012 0.00011
92 6D-2 0.00032 -0.00047 -0.00010 -0.00021 -0.00072
93 5 H 1S -0.01536 0.03813 0.00831 0.01674 -0.03533
94 2S -0.01950 0.04546 0.00986 0.01997 -0.05689
95 3S -0.00264 0.00427 0.00099 0.00251 -0.02106
96 4PX -0.00153 0.00321 0.00069 0.00142 -0.00218
97 4PY -0.00088 0.00185 0.00040 0.00082 -0.00193
98 4PZ -0.00053 0.00105 0.00021 0.00035 -0.00134
99 5PX -0.00128 0.00219 0.00045 0.00091 -0.00259
100 5PY -0.00074 0.00126 0.00026 0.00052 -0.00317
101 5PZ -0.00037 0.00075 0.00012 0.00000 -0.00121
102 6D 0 0.00016 -0.00017 -0.00004 -0.00011 0.00027
103 6D+1 -0.00022 0.00031 0.00006 0.00008 -0.00047
104 6D-1 -0.00013 0.00018 0.00003 0.00005 -0.00033
105 6D+2 -0.00019 0.00027 0.00006 0.00012 -0.00011
106 6D-2 -0.00032 0.00047 0.00010 0.00021 -0.00072
6 7 8 9 10
6 5PY 0.06088
7 5PZ 0.00000 0.03604
8 6PX 0.00000 0.00000 0.09140
9 6PY 0.07459 0.00000 0.00000 0.09140
10 6PZ 0.00000 0.05116 0.00000 0.00000 0.07285
11 7PX 0.00000 0.00000 0.04027 0.00000 0.00000
12 7PY 0.03289 0.00000 0.00000 0.04027 0.00000
13 7PZ 0.00000 0.01763 0.00000 0.00000 0.02494
14 8D 0 0.00000 0.00384 0.00000 0.00000 0.00543
15 8D+1 0.00000 0.00000 -0.00282 0.00000 0.00000
16 8D-1 -0.00232 0.00000 0.00000 -0.00282 0.00000
17 8D+2 -0.00382 0.00000 0.00000 -0.00467 0.00000
18 8D-2 0.00000 0.00000 -0.00467 0.00000 0.00000
19 9D 0 0.00000 0.00677 0.00000 0.00000 0.00959
20 9D+1 0.00000 0.00000 -0.00169 0.00000 0.00000
21 9D-1 -0.00144 0.00000 0.00000 -0.00169 0.00000
22 9D+2 -0.00446 0.00000 0.00000 -0.00547 0.00000
23 9D-2 0.00000 0.00000 -0.00547 0.00000 0.00000
24 10F 0 0.00000 0.00075 0.00000 0.00000 0.00116
25 10F+1 0.00000 0.00000 0.00037 0.00000 0.00000
26 10F-1 0.00029 0.00000 0.00000 0.00037 0.00000
27 10F+2 0.00002 0.00000 0.00000 0.00002 0.00000
28 10F-2 0.00000 0.00000 0.00002 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00059 0.00000 0.00000 0.00077
31 2 Cl 1S 0.00000 0.00239 0.00000 0.00000 0.00290
32 2S 0.00000 -0.00781 0.00000 0.00000 -0.00949
33 3S 0.00000 0.01694 0.00000 0.00000 0.02307
34 4S 0.00000 0.00005 0.00000 0.00000 -0.00006
35 5S 0.00000 0.00001 0.00000 0.00000 -0.00133
36 6PX 0.00000 0.00000 0.00234 0.00000 0.00000
37 6PY 0.00249 0.00000 0.00000 0.00234 0.00000
38 6PZ 0.00000 0.03502 0.00000 0.00000 0.04821
39 7PX 0.00000 0.00000 -0.00455 0.00000 0.00000
40 7PY -0.00508 0.00000 0.00000 -0.00455 0.00000
41 7PZ 0.00000 -0.07324 0.00000 0.00000 -0.10661
42 8PX 0.00000 0.00000 -0.00337 0.00000 0.00000
43 8PY -0.00340 0.00000 0.00000 -0.00337 0.00000
44 8PZ 0.00000 -0.03228 0.00000 0.00000 -0.04719
45 9PX 0.00000 0.00000 -0.01629 0.00000 0.00000
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104 6D-1 -0.00002 0.00000 0.00000 0.00000 0.00000
105 6D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
106 6D-2 -0.00004 -0.00002 0.00000 0.00000 0.00000
91 92 93 94 95
91 6D+2 0.00001
92 6D-2 0.00000 0.00001
93 5 H 1S 0.00020 0.00025 0.03732
94 2S 0.00029 0.00046 0.05625 0.08614
95 3S 0.00009 0.00019 0.01926 0.03046 0.01234
96 4PX 0.00002 0.00001 0.00274 0.00409 0.00136
97 4PY 0.00000 0.00002 0.00158 0.00236 0.00079
98 4PZ 0.00001 0.00001 0.00112 0.00175 0.00053
99 5PX 0.00003 0.00002 0.00308 0.00474 0.00163
100 5PY -0.00001 0.00004 0.00178 0.00274 0.00094
101 5PZ 0.00000 0.00002 0.00056 0.00104 0.00018
102 6D 0 0.00000 0.00000 -0.00032 -0.00048 -0.00020
103 6D+1 0.00000 0.00000 0.00038 0.00061 0.00018
104 6D-1 0.00000 0.00000 0.00022 0.00035 0.00010
105 6D+2 0.00001 0.00000 0.00033 0.00051 0.00018
106 6D-2 0.00000 0.00001 0.00058 0.00088 0.00031
96 97 98 99 100
96 4PX 0.00021
97 4PY 0.00011 0.00008
98 4PZ 0.00008 0.00005 0.00005
99 5PX 0.00024 0.00010 0.00011 0.00030
100 5PY 0.00010 0.00012 0.00006 0.00010 0.00019
101 5PZ 0.00003 0.00002 0.00006 0.00008 0.00004
102 6D 0 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001
103 6D+1 0.00003 0.00001 0.00002 0.00004 0.00002
104 6D-1 0.00001 0.00001 0.00001 0.00002 0.00002
105 6D+2 0.00003 0.00001 0.00001 0.00004 0.00000
106 6D-2 0.00004 0.00003 0.00002 0.00004 0.00004
101 102 103 104 105
101 5PZ 0.00016
102 6D 0 0.00001 0.00000
103 6D+1 0.00003 0.00000 0.00001
104 6D-1 0.00002 0.00000 0.00000 0.00000
105 6D+2 0.00001 0.00000 0.00000 0.00000 0.00001
106 6D-2 0.00001 0.00000 0.00001 0.00000 0.00000
106
106 6D-2 0.00001
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 1.97969
2 2S -0.01758 0.38715
3 3S 0.02439 0.06260 0.02096
4 4S -0.00772 0.12834 0.01798 0.06544
5 5PX 0.00000 0.00000 0.00000 0.00000 0.12175
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.09123
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.01460
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 Cl 1S 0.00000 0.00000 0.00000 -0.00004 0.00000
32 2S 0.00000 0.00004 0.00000 0.00124 0.00000
33 3S 0.00000 -0.00017 -0.00013 -0.01173 0.00000
34 4S 0.00000 -0.00024 -0.00001 -0.00096 0.00000
35 5S 0.00039 -0.00852 -0.00112 -0.01718 0.00000
36 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 6PZ 0.00000 -0.00042 0.00000 -0.00008 0.00000
39 7PX 0.00000 0.00000 0.00000 0.00000 -0.00021
40 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
41 7PZ -0.00072 0.02494 0.00219 0.00602 0.00000
42 8PX 0.00000 0.00000 0.00000 0.00000 -0.00001
43 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
44 8PZ 0.00000 0.00321 0.00010 0.00106 0.00000
45 9PX 0.00000 0.00000 0.00000 0.00000 -0.00174
46 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
47 9PZ -0.00082 0.01458 0.00154 0.00172 0.00000
48 10D 0 0.00000 0.00101 0.00006 0.00017 0.00000
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00003
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D 0 -0.00029 0.00552 0.00079 0.00089 0.00000
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00059
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 12F 0 -0.00002 0.00051 0.00008 0.00003 0.00000
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00009
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
65 3 H 1S -0.00029 0.01806 0.00170 0.00878 0.00000
66 2S -0.00299 0.04470 0.00593 0.02311 0.00000
67 3S -0.00043 0.00469 0.00063 0.00390 0.00000
68 4PX 0.00000 0.00000 0.00000 0.00000 0.00013
69 4PY -0.00008 0.00155 0.00027 0.00032 0.00000
70 4PZ -0.00001 0.00015 0.00002 0.00002 0.00000
71 5PX 0.00000 0.00000 0.00000 0.00000 0.00101
72 5PY -0.00045 0.00263 0.00050 0.00068 0.00000
73 5PZ -0.00004 0.00026 0.00004 0.00000 0.00000
74 6D 0 -0.00001 0.00002 0.00001 0.00000 0.00000
75 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001
76 6D-1 -0.00003 0.00006 0.00002 0.00000 0.00000
77 6D+2 -0.00006 0.00013 0.00005 0.00001 0.00000
78 6D-2 0.00000 0.00000 0.00000 0.00000 0.00018
79 4 H 1S -0.00029 0.01806 0.00170 0.00878 0.00812
80 2S -0.00299 0.04470 0.00593 0.02311 0.01991
81 3S -0.00043 0.00469 0.00063 0.00390 0.00286
82 4PX -0.00006 0.00117 0.00020 0.00024 0.00066
83 4PY -0.00002 0.00039 0.00007 0.00008 0.00046
84 4PZ -0.00001 0.00015 0.00002 0.00002 0.00021
85 5PX -0.00034 0.00198 0.00037 0.00051 0.00064
86 5PY -0.00011 0.00066 0.00012 0.00017 0.00109
87 5PZ -0.00004 0.00026 0.00004 0.00000 0.00027
88 6D 0 -0.00001 0.00002 0.00001 0.00000 0.00003
89 6D+1 -0.00002 0.00004 0.00001 0.00000 0.00013
90 6D-1 -0.00001 0.00001 0.00000 0.00000 0.00007
91 6D+2 -0.00001 0.00003 0.00001 0.00000 0.00000
92 6D-2 -0.00004 0.00010 0.00004 0.00001 0.00029
93 5 H 1S -0.00029 0.01806 0.00170 0.00878 0.00812
94 2S -0.00299 0.04470 0.00593 0.02311 0.01991
95 3S -0.00043 0.00469 0.00063 0.00390 0.00286
96 4PX -0.00006 0.00117 0.00020 0.00024 0.00066
97 4PY -0.00002 0.00039 0.00007 0.00008 0.00046
98 4PZ -0.00001 0.00015 0.00002 0.00002 0.00021
99 5PX -0.00034 0.00198 0.00037 0.00051 0.00064
100 5PY -0.00011 0.00066 0.00012 0.00017 0.00109
101 5PZ -0.00004 0.00026 0.00004 0.00000 0.00027
102 6D 0 -0.00001 0.00002 0.00001 0.00000 0.00003
103 6D+1 -0.00002 0.00004 0.00001 0.00000 0.00013
104 6D-1 -0.00001 0.00001 0.00000 0.00000 0.00007
105 6D+2 -0.00001 0.00003 0.00001 0.00000 0.00000
106 6D-2 -0.00004 0.00010 0.00004 0.00001 0.00029
6 7 8 9 10
6 5PY 0.12175
7 5PZ 0.00000 0.07208
8 6PX 0.00000 0.00000 0.18280
9 6PY 0.09123 0.00000 0.00000 0.18280
10 6PZ 0.00000 0.06258 0.00000 0.00000 0.14571
11 7PX 0.00000 0.00000 0.05432 0.00000 0.00000
12 7PY 0.01460 0.00000 0.00000 0.05432 0.00000
13 7PZ 0.00000 0.00783 0.00000 0.00000 0.03364
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00002
32 2S 0.00000 0.00000 0.00000 0.00000 -0.00062
33 3S 0.00000 0.00140 0.00000 0.00000 0.01073
34 4S 0.00000 0.00000 0.00000 0.00000 -0.00001
35 5S 0.00000 0.00000 0.00000 0.00000 -0.00078
36 6PX 0.00000 0.00000 0.00002 0.00000 0.00000
37 6PY 0.00000 0.00000 0.00000 0.00002 0.00000
38 6PZ 0.00000 -0.00002 0.00000 0.00000 -0.00228
39 7PX 0.00000 0.00000 -0.00100 0.00000 0.00000
40 7PY -0.00021 0.00000 0.00000 -0.00100 0.00000
41 7PZ 0.00000 0.01733 0.00000 0.00000 0.08021
42 8PX 0.00000 0.00000 -0.00020 0.00000 0.00000
43 8PY -0.00001 0.00000 0.00000 -0.00020 0.00000
44 8PZ 0.00000 0.00106 0.00000 0.00000 0.01537
45 9PX 0.00000 0.00000 -0.00750 0.00000 0.00000
46 9PY -0.00174 0.00000 0.00000 -0.00750 0.00000
47 9PZ 0.00000 0.00784 0.00000 0.00000 0.03075
48 10D 0 0.00000 0.00033 0.00000 0.00000 0.00224
49 10D+1 0.00000 0.00000 0.00041 0.00000 0.00000
50 10D-1 0.00003 0.00000 0.00000 0.00041 0.00000
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D 0 0.00000 0.00310 0.00000 0.00000 0.00778
54 11D+1 0.00000 0.00000 0.00240 0.00000 0.00000
55 11D-1 0.00059 0.00000 0.00000 0.00240 0.00000
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 12F 0 0.00000 0.00054 0.00000 0.00000 0.00100
59 12F+1 0.00000 0.00000 0.00039 0.00000 0.00000
60 12F-1 0.00009 0.00000 0.00000 0.00039 0.00000
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
65 3 H 1S 0.01083 0.00100 0.00000 0.04031 0.00404
66 2S 0.02655 0.00188 0.00000 0.08441 0.00647
67 3S 0.00381 0.00036 0.00000 0.01591 0.00172
68 4PX 0.00000 0.00000 0.00048 0.00000 0.00000
69 4PY 0.00145 0.00020 0.00000 0.00178 0.00038
70 4PZ 0.00028 0.00002 0.00000 0.00049 0.00014
71 5PX 0.00000 0.00000 0.00315 0.00000 0.00000
72 5PY 0.00197 0.00014 0.00000 0.00226 0.00029
73 5PZ 0.00037 0.00052 0.00000 0.00074 0.00213
74 6D 0 0.00005 0.00007 0.00000 -0.00002 0.00011
75 6D+1 0.00000 0.00000 0.00002 0.00000 0.00000
76 6D-1 0.00026 0.00005 0.00000 0.00015 0.00014
77 6D+2 0.00033 0.00004 0.00000 0.00003 0.00004
78 6D-2 0.00000 0.00000 0.00030 0.00000 0.00000
79 4 H 1S 0.00271 0.00100 0.03023 0.01008 0.00404
80 2S 0.00664 0.00188 0.06331 0.02110 0.00647
81 3S 0.00095 0.00036 0.01193 0.00398 0.00172
82 4PX 0.00046 0.00015 0.00066 0.00080 0.00029
83 4PY 0.00000 0.00005 0.00080 0.00001 0.00010
84 4PZ 0.00007 0.00002 0.00037 0.00012 0.00014
85 5PX 0.00109 0.00010 0.00029 0.00219 0.00022
86 5PY 0.00016 0.00003 0.00219 0.00074 0.00007
87 5PZ 0.00009 0.00052 0.00055 0.00018 0.00213
88 6D 0 0.00001 0.00007 -0.00001 0.00000 0.00011
89 6D+1 0.00007 0.00003 0.00006 0.00006 0.00010
90 6D-1 0.00000 0.00001 0.00006 -0.00001 0.00003
91 6D+2 0.00021 0.00001 -0.00003 0.00026 0.00001
92 6D-2 0.00000 0.00003 0.00013 -0.00003 0.00003
93 5 H 1S 0.00271 0.00100 0.03023 0.01008 0.00404
94 2S 0.00664 0.00188 0.06331 0.02110 0.00647
95 3S 0.00095 0.00036 0.01193 0.00398 0.00172
96 4PX 0.00046 0.00015 0.00066 0.00080 0.00029
97 4PY 0.00000 0.00005 0.00080 0.00001 0.00010
98 4PZ 0.00007 0.00002 0.00037 0.00012 0.00014
99 5PX 0.00109 0.00010 0.00029 0.00219 0.00022
100 5PY 0.00016 0.00003 0.00219 0.00074 0.00007
101 5PZ 0.00009 0.00052 0.00055 0.00018 0.00213
102 6D 0 0.00001 0.00007 -0.00001 0.00000 0.00011
103 6D+1 0.00007 0.00003 0.00006 0.00006 0.00010
104 6D-1 0.00000 0.00001 0.00006 -0.00001 0.00003
105 6D+2 0.00021 0.00001 -0.00003 0.00026 0.00001
106 6D-2 0.00000 0.00003 0.00013 -0.00003 0.00003
11 12 13 14 15
11 7PX 0.03580
12 7PY 0.00000 0.03580
13 7PZ 0.00000 0.00000 0.01753
14 8D 0 0.00000 0.00000 0.00000 0.00085
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00030
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00080 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00025
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 Cl 1S 0.00000 0.00000 0.00002 0.00000 0.00000
32 2S 0.00000 0.00000 -0.00037 0.00000 0.00000
33 3S 0.00000 0.00000 0.00313 0.00051 0.00000
34 4S 0.00000 0.00000 -0.00032 0.00001 0.00000
35 5S 0.00000 0.00000 -0.00371 0.00016 0.00000
36 6PX 0.00011 0.00000 0.00000 0.00000 0.00000
37 6PY 0.00000 0.00011 0.00000 0.00000 0.00000
38 6PZ 0.00000 0.00000 -0.00070 -0.00001 0.00000
39 7PX -0.00416 0.00000 0.00000 0.00000 0.00045
40 7PY 0.00000 -0.00416 0.00000 0.00000 0.00000
41 7PZ 0.00000 0.00000 0.01863 0.00186 0.00000
42 8PX -0.00080 0.00000 0.00000 0.00000 0.00003
43 8PY 0.00000 -0.00080 0.00000 0.00000 0.00000
44 8PZ 0.00000 0.00000 0.00402 0.00028 0.00000
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46 9PY 0.00000 -0.01146 0.00000 0.00000 0.00000
47 9PZ 0.00000 0.00000 0.00792 0.00017 0.00000
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60 12F-1 0.00000 0.00007 0.00000 0.00000 0.00000
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62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
65 3 H 1S 0.00000 0.01425 0.00132 0.00023 0.00000
66 2S 0.00000 0.04097 0.00289 0.00017 0.00000
67 3S 0.00000 0.01328 0.00113 0.00001 0.00000
68 4PX 0.00017 0.00000 0.00000 0.00000 0.00000
69 4PY 0.00000 -0.00007 0.00005 0.00002 0.00000
70 4PZ 0.00000 0.00006 0.00004 -0.00001 0.00000
71 5PX 0.00141 0.00000 0.00000 0.00000 0.00002
72 5PY 0.00000 -0.00064 0.00006 0.00000 0.00000
73 5PZ 0.00000 0.00016 0.00080 -0.00005 0.00000
74 6D 0 0.00000 -0.00001 0.00001 0.00000 0.00000
75 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
76 6D-1 0.00000 0.00000 0.00002 -0.00001 0.00000
77 6D+2 0.00000 -0.00004 0.00000 0.00000 0.00000
78 6D-2 0.00004 0.00000 0.00000 0.00000 0.00000
79 4 H 1S 0.01069 0.00356 0.00132 0.00023 0.00031
80 2S 0.03073 0.01024 0.00289 0.00017 0.00032
81 3S 0.00996 0.00332 0.00113 0.00001 0.00002
82 4PX -0.00011 0.00010 0.00003 0.00002 0.00002
83 4PY 0.00010 0.00000 0.00001 0.00001 0.00002
84 4PZ 0.00005 0.00002 0.00004 -0.00001 -0.00001
85 5PX -0.00060 0.00047 0.00005 0.00000 0.00001
86 5PY 0.00047 0.00043 0.00002 0.00000 0.00002
87 5PZ 0.00012 0.00004 0.00080 -0.00005 -0.00001
88 6D 0 -0.00001 0.00000 0.00001 0.00000 0.00000
89 6D+1 0.00000 0.00000 0.00001 -0.00001 0.00000
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91 6D+2 -0.00001 0.00003 0.00000 0.00000 0.00000
92 6D-2 -0.00001 -0.00001 0.00000 0.00000 0.00001
93 5 H 1S 0.01069 0.00356 0.00132 0.00023 0.00031
94 2S 0.03073 0.01024 0.00289 0.00017 0.00032
95 3S 0.00996 0.00332 0.00113 0.00001 0.00002
96 4PX -0.00011 0.00010 0.00003 0.00002 0.00002
97 4PY 0.00010 0.00000 0.00001 0.00001 0.00002
98 4PZ 0.00005 0.00002 0.00004 -0.00001 -0.00001
99 5PX -0.00060 0.00047 0.00005 0.00000 0.00001
100 5PY 0.00047 0.00043 0.00002 0.00000 0.00002
101 5PZ 0.00012 0.00004 0.00080 -0.00005 -0.00001
102 6D 0 -0.00001 0.00000 0.00001 0.00000 0.00000
103 6D+1 0.00000 0.00000 0.00001 -0.00001 0.00000
104 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
105 6D+2 -0.00001 0.00003 0.00000 0.00000 0.00000
106 6D-2 -0.00001 -0.00001 0.00000 0.00000 0.00001
16 17 18 19 20
16 8D-1 0.00030
17 8D+2 0.00000 0.00049
18 8D-2 0.00000 0.00000 0.00049
19 9D 0 0.00000 0.00000 0.00000 0.00266
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00115
21 9D-1 0.00025 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00030 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00030 0.00000 0.00000
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99 5PX 0.00000 -0.00008 0.00000 0.00000 0.00000
100 5PY 0.00006 0.00005 0.00000 0.00000 0.00000
101 5PZ 0.00000 0.00000 0.00002 0.00000 0.00000
102 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
103 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
104 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
106 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
76 77 78 79 80
76 6D-1 0.00002
77 6D+2 0.00000 0.00002
78 6D-2 0.00000 0.00000 0.00001
79 4 H 1S 0.00000 0.00000 0.00001 0.07464
80 2S 0.00000 -0.00002 0.00005 0.07945 0.17228
81 3S 0.00000 0.00000 0.00001 0.01439 0.04805
82 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
83 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
84 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
85 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
86 5PY 0.00000 0.00000 0.00001 0.00000 0.00000
87 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
88 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
89 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
90 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
91 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
92 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
93 5 H 1S 0.00000 0.00000 0.00001 -0.00001 -0.00077
94 2S 0.00000 -0.00002 0.00005 -0.00077 -0.00673
95 3S 0.00000 0.00000 0.00001 -0.00148 -0.00682
96 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
97 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
98 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
99 5PX 0.00000 0.00000 0.00000 0.00001 -0.00005
100 5PY 0.00000 0.00000 0.00001 0.00000 0.00000
101 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
102 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
103 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
104 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00003
106 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
81 82 83 84 85
81 3S 0.02467
82 4PX 0.00000 0.00042
83 4PY 0.00000 0.00000 0.00017
84 4PZ 0.00000 0.00000 0.00000 0.00010
85 5PX 0.00000 0.00029 0.00000 0.00000 0.00061
86 5PY 0.00000 0.00000 0.00014 0.00000 0.00000
87 5PZ 0.00000 0.00000 0.00000 0.00008 0.00000
88 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
89 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
90 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
91 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
92 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
93 5 H 1S -0.00148 0.00000 0.00000 0.00000 0.00001
94 2S -0.00682 0.00000 0.00000 0.00000 -0.00005
95 3S -0.00448 -0.00002 0.00000 0.00000 -0.00008
96 4PX -0.00002 0.00000 0.00000 0.00000 0.00001
97 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
98 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
99 5PX -0.00008 0.00001 0.00000 0.00000 0.00006
100 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
101 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
102 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
103 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
104 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00001
106 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
86 87 88 89 90
86 5PY 0.00039
87 5PZ 0.00000 0.00031
88 6D 0 0.00000 0.00000 0.00001
89 6D+1 0.00000 0.00000 0.00000 0.00002
90 6D-1 0.00000 0.00000 0.00000 0.00000 0.00001
91 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
92 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
93 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
94 2S 0.00000 0.00000 0.00000 0.00000 0.00000
95 3S 0.00000 0.00000 0.00000 0.00000 0.00000
96 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
97 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
98 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
99 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
100 5PY -0.00003 0.00000 0.00000 0.00000 0.00000
101 5PZ 0.00000 0.00002 0.00000 0.00000 0.00000
102 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
103 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
104 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
106 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
91 92 93 94 95
91 6D+2 0.00001
92 6D-2 0.00000 0.00002
93 5 H 1S 0.00000 0.00000 0.07464
94 2S 0.00003 0.00000 0.07945 0.17228
95 3S 0.00000 0.00000 0.01439 0.04805 0.02467
96 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
97 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
98 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
99 5PX 0.00001 0.00000 0.00000 0.00000 0.00000
100 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
101 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
102 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
103 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
104 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
106 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
96 97 98 99 100
96 4PX 0.00042
97 4PY 0.00000 0.00017
98 4PZ 0.00000 0.00000 0.00010
99 5PX 0.00029 0.00000 0.00000 0.00061
100 5PY 0.00000 0.00014 0.00000 0.00000 0.00039
101 5PZ 0.00000 0.00000 0.00008 0.00000 0.00000
102 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
103 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
104 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
106 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
101 102 103 104 105
101 5PZ 0.00031
102 6D 0 0.00000 0.00001
103 6D+1 0.00000 0.00000 0.00002
104 6D-1 0.00000 0.00000 0.00000 0.00001
105 6D+2 0.00000 0.00000 0.00000 0.00000 0.00001
106 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
106
106 6D-2 0.00002
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.96415 0.98208 0.98208 0.00000
2 2S 0.81773 0.40887 0.40887 0.00000
3 3S 0.15692 0.07846 0.07846 0.00000
4 4S 0.29569 0.14784 0.14784 0.00000
5 5PX 0.29716 0.14858 0.14858 0.00000
6 5PY 0.29716 0.14858 0.14858 0.00000
7 5PZ 0.18689 0.09345 0.09345 0.00000
8 6PX 0.54789 0.27395 0.27395 0.00000
9 6PY 0.54789 0.27395 0.27395 0.00000
10 6PZ 0.43269 0.21635 0.21635 0.00000
11 7PX 0.19408 0.09704 0.09704 0.00000
12 7PY 0.19408 0.09704 0.09704 0.00000
13 7PZ 0.10671 0.05335 0.05335 0.00000
14 8D 0 0.00608 0.00304 0.00304 0.00000
15 8D+1 0.00284 0.00142 0.00142 0.00000
16 8D-1 0.00284 0.00142 0.00142 0.00000
17 8D+2 0.00385 0.00193 0.00193 0.00000
18 8D-2 0.00385 0.00193 0.00193 0.00000
19 9D 0 0.02521 0.01261 0.01261 0.00000
20 9D+1 0.01793 0.00896 0.00896 0.00000
21 9D-1 0.01793 0.00896 0.00896 0.00000
22 9D+2 0.00871 0.00435 0.00435 0.00000
23 9D-2 0.00871 0.00435 0.00435 0.00000
24 10F 0 0.00198 0.00099 0.00099 0.00000
25 10F+1 0.00085 0.00042 0.00042 0.00000
26 10F-1 0.00085 0.00042 0.00042 0.00000
27 10F+2 0.00001 0.00001 0.00001 0.00000
28 10F-2 0.00001 0.00001 0.00001 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00133 0.00066 0.00066 0.00000
31 2 Cl 1S 1.99998 0.99999 0.99999 0.00000
32 2S 1.90296 0.95148 0.95148 0.00000
33 3S 1.13794 0.56897 0.56897 0.00000
34 4S 0.19195 0.09597 0.09597 0.00000
35 5S 0.69668 0.34834 0.34834 0.00000
36 6PX 1.96269 0.98135 0.98135 0.00000
37 6PY 1.96269 0.98135 0.98135 0.00000
38 6PZ 1.95488 0.97744 0.97744 0.00000
39 7PX 1.03852 0.51926 0.51926 0.00000
40 7PY 1.03852 0.51926 0.51926 0.00000
41 7PZ 0.76175 0.38087 0.38087 0.00000
42 8PX 0.39483 0.19742 0.19742 0.00000
43 8PY 0.39483 0.19742 0.19742 0.00000
44 8PZ 0.27969 0.13984 0.13984 0.00000
45 9PX 0.57811 0.28906 0.28906 0.00000
46 9PY 0.57811 0.28906 0.28906 0.00000
47 9PZ 0.28124 0.14062 0.14062 0.00000
48 10D 0 0.00891 0.00445 0.00445 0.00000
49 10D+1 0.00141 0.00070 0.00070 0.00000
50 10D-1 0.00141 0.00070 0.00070 0.00000
51 10D+2 0.00001 0.00000 0.00000 0.00000
52 10D-2 0.00001 0.00000 0.00000 0.00000
53 11D 0 0.02504 0.01252 0.01252 0.00000
54 11D+1 0.00661 0.00330 0.00330 0.00000
55 11D-1 0.00661 0.00330 0.00330 0.00000
56 11D+2 0.00006 0.00003 0.00003 0.00000
57 11D-2 0.00006 0.00003 0.00003 0.00000
58 12F 0 0.00267 0.00134 0.00134 0.00000
59 12F+1 0.00086 0.00043 0.00043 0.00000
60 12F-1 0.00086 0.00043 0.00043 0.00000
61 12F+2 0.00001 0.00001 0.00001 0.00000
62 12F-2 0.00001 0.00001 0.00001 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000
65 3 H 1S 0.26631 0.13315 0.13315 0.00000
66 2S 0.49587 0.24793 0.24793 0.00000
67 3S 0.08821 0.04411 0.04411 0.00000
68 4PX 0.00099 0.00050 0.00050 0.00000
69 4PY 0.00666 0.00333 0.00333 0.00000
70 4PZ 0.00150 0.00075 0.00075 0.00000
71 5PX 0.00788 0.00394 0.00394 0.00000
72 5PY 0.00594 0.00297 0.00297 0.00000
73 5PZ 0.00711 0.00355 0.00355 0.00000
74 6D 0 0.00029 0.00014 0.00014 0.00000
75 6D+1 0.00003 0.00002 0.00002 0.00000
76 6D-1 0.00073 0.00036 0.00036 0.00000
77 6D+2 0.00053 0.00027 0.00027 0.00000
78 6D-2 0.00065 0.00033 0.00033 0.00000
79 4 H 1S 0.26631 0.13315 0.13315 0.00000
80 2S 0.49587 0.24793 0.24793 0.00000
81 3S 0.08821 0.04411 0.04411 0.00000
82 4PX 0.00525 0.00262 0.00262 0.00000
83 4PY 0.00241 0.00121 0.00121 0.00000
84 4PZ 0.00150 0.00075 0.00075 0.00000
85 5PX 0.00642 0.00321 0.00321 0.00000
86 5PY 0.00739 0.00370 0.00370 0.00000
87 5PZ 0.00711 0.00355 0.00355 0.00000
88 6D 0 0.00029 0.00014 0.00014 0.00000
89 6D+1 0.00055 0.00028 0.00028 0.00000
90 6D-1 0.00021 0.00010 0.00010 0.00000
91 6D+2 0.00062 0.00031 0.00031 0.00000
92 6D-2 0.00056 0.00028 0.00028 0.00000
93 5 H 1S 0.26631 0.13315 0.13315 0.00000
94 2S 0.49587 0.24793 0.24793 0.00000
95 3S 0.08821 0.04411 0.04411 0.00000
96 4PX 0.00525 0.00262 0.00262 0.00000
97 4PY 0.00241 0.00121 0.00121 0.00000
98 4PZ 0.00150 0.00075 0.00075 0.00000
99 5PX 0.00642 0.00321 0.00321 0.00000
100 5PY 0.00739 0.00370 0.00370 0.00000
101 5PZ 0.00711 0.00355 0.00355 0.00000
102 6D 0 0.00029 0.00014 0.00014 0.00000
103 6D+1 0.00055 0.00028 0.00028 0.00000
104 6D-1 0.00021 0.00010 0.00010 0.00000
105 6D+2 0.00062 0.00031 0.00031 0.00000
106 6D-2 0.00056 0.00028 0.00028 0.00000
Condensed to atoms (all electrons):
1 2 3 4 5
1 C 4.646818 0.238843 0.418786 0.418786 0.418786
2 Cl 0.238843 17.078003 -0.035648 -0.035648 -0.035648
3 H 0.418786 -0.035648 0.558465 -0.029455 -0.029455
4 H 0.418786 -0.035648 -0.029455 0.558465 -0.029455
5 H 0.418786 -0.035648 -0.029455 -0.029455 0.558465
Atomic-Atomic Spin Densities.
1 2 3 4 5
1 C 0.000000 0.000000 0.000000 0.000000 0.000000
2 Cl 0.000000 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000 0.000000
4 H 0.000000 0.000000 0.000000 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 C -0.142020 0.000000
2 Cl -0.209902 0.000000
3 H 0.117307 0.000000
4 H 0.117307 0.000000
5 H 0.117307 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 C 0.209902 0.000000
2 Cl -0.209902 0.000000
Electronic spatial extent (au): <R**2>= 132.2819
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -2.1825 Tot= 2.1825
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -19.9286 YY= -19.9286 ZZ= -18.1227
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.6020 YY= -0.6020 ZZ= 1.2039
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.8109 ZZZ= 1.4655 XYY= 0.0000
XXY= -0.8109 XXZ= -1.0304 XZZ= 0.0000 YZZ= 0.0000
YYZ= -1.0304 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -28.1003 YYYY= -28.1003 ZZZZ= -117.1766 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.2406 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -9.3668 XXZZ= -24.2677 YYZZ= -24.2677
XXYZ= 1.2406 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 5.099276396429D+01 E-N=-1.288576608140D+03 KE= 4.990573336445D+02
Symmetry A' KE= 4.512591894290D+02
Symmetry A" KE= 4.779814421545D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -104.822403 137.134681
2 (A1)--O -11.293037 16.022443
3 (A1)--O -10.547340 21.789304
4 (A1)--O -8.014159 20.619065
5 (E)--O -8.012357 20.657861
6 (E)--O -8.012357 20.657861
7 (A1)--O -1.122083 2.398029
8 (A1)--O -0.914819 1.849820
9 (E)--O -0.616189 1.063718
10 (E)--O -0.616189 1.063718
11 (A1)--O -0.540628 1.917181
12 (E)--O -0.434552 2.177493
13 (E)--O -0.434552 2.177493
14 (A1)--V 0.130625 0.600869
15 (A1)--V 0.192328 1.276974
16 (E)--V 0.202887 0.441742
17 (E)--V 0.202887 0.441742
18 (A1)--V 0.370963 0.996467
19 (E)--V 0.376241 0.665724
20 (E)--V 0.376241 0.665724
21 (A1)--V 0.467375 1.612315
22 (E)--V 0.518140 1.317711
23 (E)--V 0.518140 1.317711
24 (E)--V 0.566187 1.276796
25 (E)--V 0.566187 1.276796
26 (A1)--V 0.611136 1.558495
27 (E)--V 0.638400 1.327153
28 (E)--V 0.638400 1.327153
29 (E)--V 0.688056 1.366484
30 (E)--V 0.688056 1.366484
31 (A1)--V 0.688822 1.694116
32 (A1)--V 0.871929 1.857471
33 (E)--V 0.964120 1.494008
34 (E)--V 0.964120 1.494008
35 (A2)--V 1.039897 1.223740
36 (A1)--V 1.144060 2.373593
37 (E)--V 1.154586 1.577467
38 (E)--V 1.154586 1.577467
39 (A1)--V 1.246059 2.085741
40 (E)--V 1.278627 1.647400
41 (E)--V 1.278627 1.647400
42 (A1)--V 1.330609 1.964481
43 (E)--V 1.496849 2.080321
44 (E)--V 1.496849 2.080321
45 (E)--V 1.538929 2.045788
46 (E)--V 1.538929 2.045788
47 (A1)--V 1.761513 3.214127
48 (E)--V 2.235122 3.675385
49 (E)--V 2.235122 3.675385
50 (A1)--V 2.247006 3.615980
51 (E)--V 2.290510 3.733239
52 (E)--V 2.290510 3.733239
53 (E)--V 2.312904 3.699062
54 (E)--V 2.312904 3.699062
55 (A1)--V 2.423032 3.208913
56 (A2)--V 2.427046 3.175691
57 (A1)--V 2.500200 5.292384
58 (E)--V 2.533505 3.588574
59 (E)--V 2.533505 3.588574
60 (A1)--V 2.582794 5.790799
61 (E)--V 2.594668 7.244026
62 (E)--V 2.594668 7.244026
63 (E)--V 2.687122 4.884814
64 (E)--V 2.687122 4.884814
65 (A1)--V 2.695287 4.272719
66 (A1)--V 2.989403 5.101973
67 (E)--V 3.032910 4.450827
68 (E)--V 3.032910 4.450827
69 (A2)--V 3.095620 3.635572
70 (E)--V 3.235775 4.076879
71 (E)--V 3.235775 4.076879
72 (E)--V 3.360824 4.590191
73 (E)--V 3.360824 4.590191
74 (E)--V 3.421980 4.402664
75 (E)--V 3.421980 4.402664
76 (A2)--V 3.567319 3.923405
77 (A1)--V 3.643070 5.028768
78 (E)--V 3.695977 4.505757
79 (E)--V 3.695977 4.505757
80 (A1)--V 3.781574 4.715559
81 (E)--V 3.908329 4.552067
82 (E)--V 3.908329 4.552067
83 (A1)--V 4.094588 5.001539
84 (E)--V 4.097311 4.684500
85 (E)--V 4.097311 4.684500
86 (A1)--V 4.208785 7.511114
87 (E)--V 4.281383 4.795499
88 (E)--V 4.281383 4.795499
89 (A2)--V 4.328450 4.710365
90 (E)--V 4.397842 4.925547
91 (E)--V 4.397842 4.925547
92 (A1)--V 4.509995 5.001478
93 (A1)--V 4.806048 7.122201
94 (E)--V 5.053218 5.872933
95 (E)--V 5.053218 5.872933
96 (A1)--V 5.258937 7.365183
97 (E)--V 5.335771 6.075484
98 (E)--V 5.335771 6.075484
99 (A1)--V 5.474560 9.666954
100 (E)--V 5.515461 6.197961
101 (E)--V 5.515461 6.197961
102 (A2)--V 5.537218 6.091623
103 (A1)--V 5.632471 9.894165
104 (E)--V 6.149607 7.305338
105 (E)--V 6.149607 7.305338
106 (A1)--V 13.104843 30.286698
Total kinetic energy from orbitals= 4.990573336445D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 C(13) 0.00000 0.00000 0.00000 0.00000
2 Cl(35) 0.00000 0.00000 0.00000 0.00000
3 H(1) 0.00000 0.00000 0.00000 0.00000
4 H(1) 0.00000 0.00000 0.00000 0.00000
5 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
5 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
5 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Tue Mar 26 17:40:21 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1H3Cl1\LOOS\26-Mar-2019\
0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\C\Cl,1,1.79885648\H,
1,1.08881113,2,108.3077969\H,1,1.08881113,2,108.3077969,3,120.,0\H,1,1
.08881113,2,108.3077969,3,240.,0\\Version=ES64L-G09RevD.01\State=1-A1\
HF=-499.1475385\MP2=-499.5200222\MP3=-499.5500295\PUHF=-499.1475385\PM
P2-0=-499.5200222\MP4SDQ=-499.5511606\CCSD=-499.5506678\CCSD(T)=-499.5
659042\RMSD=6.230e-09\PG=C03V [C3(C1Cl1),3SGV(H1)]\\@
In the beginning the Universe was created.
This has made a lot of people very angry
and been widely regarded as a bad move.
-D.Adams
Job cpu time: 0 days 0 hours 3 minutes 13.6 seconds.
File lengths (MBytes): RWF= 287 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 26 17:40:21 2019.
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