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srDFT_G2/G09/Large_core/Molecules/avtz/C2H6.out
Pierre-Francois Loos 2d8a5b1ed5 aug
2019-04-05 09:54:06 +02:00

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Entering Gaussian System, Link 0=g09
Input=C2H6.inp
Output=C2H6.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-117078.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 117079.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
4-Apr-2019
******************************************
%nproc=24
Will use up to 24 processors via shared memory.
%mem=100GB
-----------------------------------------
#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint
-----------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Thu Apr 4 21:08:34 2019, MaxMem= 13421772800 cpu: 1.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
C 1 AA
H 1 AH 2 HAA
H 1 AH 2 HAA 3 120. 0
H 1 AH 2 HAA 3 -120. 0
H 2 AH 1 HAA 3 180. 0
H 2 AH 1 HAA 6 120. 0
H 2 AH 1 HAA 6 -120. 0
Variables:
AA 1.53004
AH 1.09485
HAA 111.37414
NAtoms= 8 NQM= 8 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 6 7 8
IAtWgt= 12 12 1 1 1 1 1 1
AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 1 1 1 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Thu Apr 4 21:08:34 2019, MaxMem= 13421772800 cpu: 1.3
(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 6 0 0.000000 0.000000 1.530036
3 1 0 1.019544 0.000000 -0.399024
4 1 0 -0.509772 -0.882951 -0.399024
5 1 0 -0.509772 0.882951 -0.399024
6 1 0 -1.019544 0.000000 1.929061
7 1 0 0.509772 -0.882951 1.929061
8 1 0 0.509772 0.882951 1.929061
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.530036 0.000000
3 H 1.094847 2.181913 0.000000
4 H 1.094847 2.181913 1.765902 0.000000
5 H 1.094847 2.181913 1.765902 1.765902 0.000000
6 H 2.181913 1.094847 3.094812 2.541545 2.541545
7 H 2.181913 1.094847 2.541545 2.541545 3.094812
8 H 2.181913 1.094847 2.541545 3.094812 2.541545
6 7 8
6 H 0.000000
7 H 1.765902 0.000000
8 H 1.765902 1.765902 0.000000
Stoichiometry C2H6
Framework group D3D[C3(C.C),3SGD(H2)]
Deg. of freedom 3
Full point group D3D NOp 12
Largest Abelian subgroup C2H NOp 4
Largest concise Abelian subgroup C2H NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.765018
2 6 0 0.000000 0.000000 -0.765018
3 1 0 0.000000 1.019544 1.164042
4 1 0 -0.882951 -0.509772 1.164042
5 1 0 0.882951 -0.509772 1.164042
6 1 0 0.000000 -1.019544 -1.164042
7 1 0 -0.882951 0.509772 -1.164042
8 1 0 0.882951 0.509772 -1.164042
---------------------------------------------------------------------
Rotational constants (GHZ): 80.4023464 19.9105564 19.9105564
Leave Link 202 at Thu Apr 4 21:08:34 2019, MaxMem= 13421772800 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 6 primitive shells out of 126 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.445674818533
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 1.445674818533
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 1.445674818533
0.9059000000D+00 0.1000000000D+01
Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.445674818533
0.1285000000D+00 0.1000000000D+01
Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.445674818533
0.4402000000D-01 0.1000000000D+01
Atom C1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 1.445674818533
0.1871000000D+02 0.3942638716D-01
0.4133000000D+01 0.2440889849D+00
0.1200000000D+01 0.8154920089D+00
Atom C1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 1.445674818533
0.3827000000D+00 0.1000000000D+01
Atom C1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.445674818533
0.1209000000D+00 0.1000000000D+01
Atom C1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.445674818533
0.3569000000D-01 0.1000000000D+01
Atom C1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.445674818533
0.1097000000D+01 0.1000000000D+01
Atom C1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.445674818533
0.3180000000D+00 0.1000000000D+01
Atom C1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 1.445674818533
0.1000000000D+00 0.1000000000D+01
Atom C1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 1.445674818533
0.7610000000D+00 0.1000000000D+01
Atom C1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 1.445674818533
0.2680000000D+00 0.1000000000D+01
Atom C2 Shell 15 S 7 bf 47 - 47 0.000000000000 0.000000000000 -1.445674818533
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 C2 Shell 16 S 6 bf 48 - 48 0.000000000000 0.000000000000 -1.445674818533
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 C2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 -1.445674818533
0.9059000000D+00 0.1000000000D+01
Atom C2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 -1.445674818533
0.1285000000D+00 0.1000000000D+01
Atom C2 Shell 19 S 1 bf 51 - 51 0.000000000000 0.000000000000 -1.445674818533
0.4402000000D-01 0.1000000000D+01
Atom C2 Shell 20 P 3 bf 52 - 54 0.000000000000 0.000000000000 -1.445674818533
0.1871000000D+02 0.3942638716D-01
0.4133000000D+01 0.2440889849D+00
0.1200000000D+01 0.8154920089D+00
Atom C2 Shell 21 P 1 bf 55 - 57 0.000000000000 0.000000000000 -1.445674818533
0.3827000000D+00 0.1000000000D+01
Atom C2 Shell 22 P 1 bf 58 - 60 0.000000000000 0.000000000000 -1.445674818533
0.1209000000D+00 0.1000000000D+01
Atom C2 Shell 23 P 1 bf 61 - 63 0.000000000000 0.000000000000 -1.445674818533
0.3569000000D-01 0.1000000000D+01
Atom C2 Shell 24 D 1 bf 64 - 68 0.000000000000 0.000000000000 -1.445674818533
0.1097000000D+01 0.1000000000D+01
Atom C2 Shell 25 D 1 bf 69 - 73 0.000000000000 0.000000000000 -1.445674818533
0.3180000000D+00 0.1000000000D+01
Atom C2 Shell 26 D 1 bf 74 - 78 0.000000000000 0.000000000000 -1.445674818533
0.1000000000D+00 0.1000000000D+01
Atom C2 Shell 27 F 1 bf 79 - 85 0.000000000000 0.000000000000 -1.445674818533
0.7610000000D+00 0.1000000000D+01
Atom C2 Shell 28 F 1 bf 86 - 92 0.000000000000 0.000000000000 -1.445674818533
0.2680000000D+00 0.1000000000D+01
Atom H3 Shell 29 S 3 bf 93 - 93 0.000000000000 1.926659236075 2.199721355249
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H3 Shell 30 S 1 bf 94 - 94 0.000000000000 1.926659236075 2.199721355249
0.3258000000D+00 0.1000000000D+01
Atom H3 Shell 31 S 1 bf 95 - 95 0.000000000000 1.926659236075 2.199721355249
0.1027000000D+00 0.1000000000D+01
Atom H3 Shell 32 S 1 bf 96 - 96 0.000000000000 1.926659236075 2.199721355249
0.2526000000D-01 0.1000000000D+01
Atom H3 Shell 33 P 1 bf 97 - 99 0.000000000000 1.926659236075 2.199721355249
0.1407000000D+01 0.1000000000D+01
Atom H3 Shell 34 P 1 bf 100 - 102 0.000000000000 1.926659236075 2.199721355249
0.3880000000D+00 0.1000000000D+01
Atom H3 Shell 35 P 1 bf 103 - 105 0.000000000000 1.926659236075 2.199721355249
0.1020000000D+00 0.1000000000D+01
Atom H3 Shell 36 D 1 bf 106 - 110 0.000000000000 1.926659236075 2.199721355249
0.1057000000D+01 0.1000000000D+01
Atom H3 Shell 37 D 1 bf 111 - 115 0.000000000000 1.926659236075 2.199721355249
0.2470000000D+00 0.1000000000D+01
Atom H4 Shell 38 S 3 bf 116 - 116 -1.668535842877 -0.963329618038 2.199721355249
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H4 Shell 39 S 1 bf 117 - 117 -1.668535842877 -0.963329618038 2.199721355249
0.3258000000D+00 0.1000000000D+01
Atom H4 Shell 40 S 1 bf 118 - 118 -1.668535842877 -0.963329618038 2.199721355249
0.1027000000D+00 0.1000000000D+01
Atom H4 Shell 41 S 1 bf 119 - 119 -1.668535842877 -0.963329618038 2.199721355249
0.2526000000D-01 0.1000000000D+01
Atom H4 Shell 42 P 1 bf 120 - 122 -1.668535842877 -0.963329618038 2.199721355249
0.1407000000D+01 0.1000000000D+01
Atom H4 Shell 43 P 1 bf 123 - 125 -1.668535842877 -0.963329618038 2.199721355249
0.3880000000D+00 0.1000000000D+01
Atom H4 Shell 44 P 1 bf 126 - 128 -1.668535842877 -0.963329618038 2.199721355249
0.1020000000D+00 0.1000000000D+01
Atom H4 Shell 45 D 1 bf 129 - 133 -1.668535842877 -0.963329618038 2.199721355249
0.1057000000D+01 0.1000000000D+01
Atom H4 Shell 46 D 1 bf 134 - 138 -1.668535842877 -0.963329618038 2.199721355249
0.2470000000D+00 0.1000000000D+01
Atom H5 Shell 47 S 3 bf 139 - 139 1.668535842877 -0.963329618038 2.199721355249
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H5 Shell 48 S 1 bf 140 - 140 1.668535842877 -0.963329618038 2.199721355249
0.3258000000D+00 0.1000000000D+01
Atom H5 Shell 49 S 1 bf 141 - 141 1.668535842877 -0.963329618038 2.199721355249
0.1027000000D+00 0.1000000000D+01
Atom H5 Shell 50 S 1 bf 142 - 142 1.668535842877 -0.963329618038 2.199721355249
0.2526000000D-01 0.1000000000D+01
Atom H5 Shell 51 P 1 bf 143 - 145 1.668535842877 -0.963329618038 2.199721355249
0.1407000000D+01 0.1000000000D+01
Atom H5 Shell 52 P 1 bf 146 - 148 1.668535842877 -0.963329618038 2.199721355249
0.3880000000D+00 0.1000000000D+01
Atom H5 Shell 53 P 1 bf 149 - 151 1.668535842877 -0.963329618038 2.199721355249
0.1020000000D+00 0.1000000000D+01
Atom H5 Shell 54 D 1 bf 152 - 156 1.668535842877 -0.963329618038 2.199721355249
0.1057000000D+01 0.1000000000D+01
Atom H5 Shell 55 D 1 bf 157 - 161 1.668535842877 -0.963329618038 2.199721355249
0.2470000000D+00 0.1000000000D+01
Atom H6 Shell 56 S 3 bf 162 - 162 0.000000000000 -1.926659236075 -2.199721355249
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H6 Shell 57 S 1 bf 163 - 163 0.000000000000 -1.926659236075 -2.199721355249
0.3258000000D+00 0.1000000000D+01
Atom H6 Shell 58 S 1 bf 164 - 164 0.000000000000 -1.926659236075 -2.199721355249
0.1027000000D+00 0.1000000000D+01
Atom H6 Shell 59 S 1 bf 165 - 165 0.000000000000 -1.926659236075 -2.199721355249
0.2526000000D-01 0.1000000000D+01
Atom H6 Shell 60 P 1 bf 166 - 168 0.000000000000 -1.926659236075 -2.199721355249
0.1407000000D+01 0.1000000000D+01
Atom H6 Shell 61 P 1 bf 169 - 171 0.000000000000 -1.926659236075 -2.199721355249
0.3880000000D+00 0.1000000000D+01
Atom H6 Shell 62 P 1 bf 172 - 174 0.000000000000 -1.926659236075 -2.199721355249
0.1020000000D+00 0.1000000000D+01
Atom H6 Shell 63 D 1 bf 175 - 179 0.000000000000 -1.926659236075 -2.199721355249
0.1057000000D+01 0.1000000000D+01
Atom H6 Shell 64 D 1 bf 180 - 184 0.000000000000 -1.926659236075 -2.199721355249
0.2470000000D+00 0.1000000000D+01
Atom H7 Shell 65 S 3 bf 185 - 185 -1.668535842877 0.963329618038 -2.199721355249
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H7 Shell 66 S 1 bf 186 - 186 -1.668535842877 0.963329618038 -2.199721355249
0.3258000000D+00 0.1000000000D+01
Atom H7 Shell 67 S 1 bf 187 - 187 -1.668535842877 0.963329618038 -2.199721355249
0.1027000000D+00 0.1000000000D+01
Atom H7 Shell 68 S 1 bf 188 - 188 -1.668535842877 0.963329618038 -2.199721355249
0.2526000000D-01 0.1000000000D+01
Atom H7 Shell 69 P 1 bf 189 - 191 -1.668535842877 0.963329618038 -2.199721355249
0.1407000000D+01 0.1000000000D+01
Atom H7 Shell 70 P 1 bf 192 - 194 -1.668535842877 0.963329618038 -2.199721355249
0.3880000000D+00 0.1000000000D+01
Atom H7 Shell 71 P 1 bf 195 - 197 -1.668535842877 0.963329618038 -2.199721355249
0.1020000000D+00 0.1000000000D+01
Atom H7 Shell 72 D 1 bf 198 - 202 -1.668535842877 0.963329618038 -2.199721355249
0.1057000000D+01 0.1000000000D+01
Atom H7 Shell 73 D 1 bf 203 - 207 -1.668535842877 0.963329618038 -2.199721355249
0.2470000000D+00 0.1000000000D+01
Atom H8 Shell 74 S 3 bf 208 - 208 1.668535842877 0.963329618038 -2.199721355249
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H8 Shell 75 S 1 bf 209 - 209 1.668535842877 0.963329618038 -2.199721355249
0.3258000000D+00 0.1000000000D+01
Atom H8 Shell 76 S 1 bf 210 - 210 1.668535842877 0.963329618038 -2.199721355249
0.1027000000D+00 0.1000000000D+01
Atom H8 Shell 77 S 1 bf 211 - 211 1.668535842877 0.963329618038 -2.199721355249
0.2526000000D-01 0.1000000000D+01
Atom H8 Shell 78 P 1 bf 212 - 214 1.668535842877 0.963329618038 -2.199721355249
0.1407000000D+01 0.1000000000D+01
Atom H8 Shell 79 P 1 bf 215 - 217 1.668535842877 0.963329618038 -2.199721355249
0.3880000000D+00 0.1000000000D+01
Atom H8 Shell 80 P 1 bf 218 - 220 1.668535842877 0.963329618038 -2.199721355249
0.1020000000D+00 0.1000000000D+01
Atom H8 Shell 81 D 1 bf 221 - 225 1.668535842877 0.963329618038 -2.199721355249
0.1057000000D+01 0.1000000000D+01
Atom H8 Shell 82 D 1 bf 226 - 230 1.668535842877 0.963329618038 -2.199721355249
0.2470000000D+00 0.1000000000D+01
There are 80 symmetry adapted cartesian basis functions of AG symmetry.
There are 50 symmetry adapted cartesian basis functions of BG symmetry.
There are 50 symmetry adapted cartesian basis functions of AU symmetry.
There are 80 symmetry adapted cartesian basis functions of BU symmetry.
There are 69 symmetry adapted basis functions of AG symmetry.
There are 46 symmetry adapted basis functions of BG symmetry.
There are 46 symmetry adapted basis functions of AU symmetry.
There are 69 symmetry adapted basis functions of BU symmetry.
230 basis functions, 306 primitive gaussians, 260 cartesian basis functions
9 alpha electrons 9 beta electrons
nuclear repulsion energy 42.1422241030 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= 8 NActive= 8 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Thu Apr 4 21:08:34 2019, MaxMem= 13421772800 cpu: 1.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 230 RedAO= T EigKep= 2.79D-05 NBF= 69 46 46 69
NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 69 46 46 69
Leave Link 302 at Thu Apr 4 21:08:35 2019, MaxMem= 13421772800 cpu: 6.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Apr 4 21:08:35 2019, MaxMem= 13421772800 cpu: 0.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.53D-02 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -79.5446390324080
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG)
Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (A2U) (EG)
(EG) (EU) (EU) (A1G) (A2U) (EU) (EU) (EG) (EG)
(A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (A1U) (A1G)
(EU) (EU) (EU) (EU) (A2U) (EG) (EG) (A2U) (A1G)
(EG) (EG) (A2G) (EG) (EG) (A1G) (EU) (EU) (EG)
(EG) (A2U) (EU) (EU) (A1G) (A1G) (EG) (EG) (A2U)
(EU) (EU) (EU) (EU) (A2U) (EG) (EG) (A1U) (EG)
(EG) (A1G) (A2G) (A2U) (EU) (EU) (EG) (EG) (A1G)
(A1U) (EU) (EU) (EU) (EU) (A2U) (EG) (EG) (EU)
(EU) (A1G) (EU) (EU) (EG) (EG) (EG) (EG) (A2U)
(A2G) (A1G) (EG) (EG) (EU) (EU) (A2U) (A1G) (EG)
(EG) (A2U) (EG) (EG) (A1U) (EU) (EU) (A2U) (A2G)
(A1G) (EU) (EU) (A1G) (EG) (EG) (A2U) (EU) (EU)
(A1U) (EU) (EU) (EG) (EG) (A1G) (EU) (EU) (EG)
(EG) (EU) (EU) (A2U) (EG) (EG) (A2G) (A2U) (A1G)
(A2U) (A1G) (A1G) (EU) (EU) (EG) (EG) (EU) (EU)
(EG) (EG) (A1U) (A1G) (EG) (EG) (A2G) (A2U) (EU)
(EU) (A2U) (EU) (EU) (EU) (EU) (EG) (EG) (EG)
(EG) (A1G) (A1U) (EU) (EU) (EU) (EU) (EG) (EG)
(A2G) (A1G) (A2U) (EG) (EG) (A2U) (EU) (EU) (A1G)
(EG) (EG) (EU) (EU) (EG) (EG) (A2U) (A1U) (A1G)
(A2U) (EG) (EG) (EU) (EU) (EU) (EU) (A1G) (A2G)
(A1U) (A2U) (EG) (EG) (EG) (EG) (A1G) (A2G) (EU)
(EU) (A2U) (A1G) (EG) (EG) (A2U) (EU) (EU) (EU)
(EU) (EG) (EG) (A2U) (A1G)
The electronic state of the initial guess is 1-A1G.
Leave Link 401 at Thu Apr 4 21:08:35 2019, MaxMem= 13421772800 cpu: 9.0
(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=441551954.
IVT= 231082 IEndB= 231082 NGot= 13421772800 MDV= 13244682989
LenX= 13244682989 LenY= 13244614948
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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -79.0585644288392
DIIS: error= 3.87D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -79.0585644288392 IErMin= 1 ErrMin= 3.87D-02
ErrMax= 3.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-01 BMatP= 2.76D-01
IDIUse=3 WtCom= 6.13D-01 WtEn= 3.87D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.486 Goal= None Shift= 0.000
GapD= 0.486 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=1.39D-03 MaxDP=5.60D-02 OVMax= 1.43D-01
Cycle 2 Pass 1 IDiag 1:
E= -79.2211752030981 Delta-E= -0.162610774259 Rises=F Damp=F
DIIS: error= 2.79D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -79.2211752030981 IErMin= 2 ErrMin= 2.79D-02
ErrMax= 2.79D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-02 BMatP= 2.76D-01
IDIUse=3 WtCom= 7.21D-01 WtEn= 2.79D-01
Coeff-Com: 0.232D+00 0.768D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.167D+00 0.833D+00
Gap= 0.538 Goal= None Shift= 0.000
RMSDP=7.17D-04 MaxDP=2.50D-02 DE=-1.63D-01 OVMax= 6.80D-02
Cycle 3 Pass 1 IDiag 1:
E= -79.2576538418200 Delta-E= -0.036478638722 Rises=F Damp=F
DIIS: error= 4.44D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -79.2576538418200 IErMin= 3 ErrMin= 4.44D-03
ErrMax= 4.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-03 BMatP= 4.09D-02
IDIUse=3 WtCom= 9.56D-01 WtEn= 4.44D-02
Coeff-Com: -0.276D-01 0.144D+00 0.884D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.264D-01 0.137D+00 0.889D+00
Gap= 0.517 Goal= None Shift= 0.000
RMSDP=1.25D-04 MaxDP=3.56D-03 DE=-3.65D-02 OVMax= 1.30D-02
Cycle 4 Pass 1 IDiag 1:
E= -79.2599442742994 Delta-E= -0.002290432479 Rises=F Damp=F
DIIS: error= 8.28D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -79.2599442742994 IErMin= 4 ErrMin= 8.28D-04
ErrMax= 8.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-05 BMatP= 2.23D-03
IDIUse=3 WtCom= 9.92D-01 WtEn= 8.28D-03
Coeff-Com: 0.174D-02-0.349D-01-0.131D+00 0.116D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.173D-02-0.346D-01-0.129D+00 0.116D+01
Gap= 0.518 Goal= None Shift= 0.000
RMSDP=2.23D-05 MaxDP=8.52D-04 DE=-2.29D-03 OVMax= 3.63D-03
Cycle 5 Pass 1 IDiag 1:
E= -79.2599935113286 Delta-E= -0.000049237029 Rises=F Damp=F
DIIS: error= 1.80D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -79.2599935113286 IErMin= 5 ErrMin= 1.80D-04
ErrMax= 1.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 2.01D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.80D-03
Coeff-Com: 0.133D-02-0.524D-02-0.350D-01-0.166D+00 0.121D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.132D-02-0.523D-02-0.349D-01-0.166D+00 0.120D+01
Gap= 0.518 Goal= None Shift= 0.000
RMSDP=7.26D-06 MaxDP=1.35D-04 DE=-4.92D-05 OVMax= 1.05D-03
Cycle 6 Pass 1 IDiag 1:
E= -79.2599967453908 Delta-E= -0.000003234062 Rises=F Damp=F
DIIS: error= 1.53D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -79.2599967453908 IErMin= 6 ErrMin= 1.53D-05
ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-09 BMatP= 1.20D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.161D-03 0.967D-03 0.637D-02 0.791D-02-0.172D+00 0.116D+01
Coeff: -0.161D-03 0.967D-03 0.637D-02 0.791D-02-0.172D+00 0.116D+01
Gap= 0.518 Goal= None Shift= 0.000
RMSDP=6.72D-07 MaxDP=2.03D-05 DE=-3.23D-06 OVMax= 8.45D-05
Cycle 7 Pass 1 IDiag 1:
E= -79.2599967672000 Delta-E= -0.000000021809 Rises=F Damp=F
DIIS: error= 1.15D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -79.2599967672000 IErMin= 7 ErrMin= 1.15D-06
ErrMax= 1.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-10 BMatP= 9.01D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.173D-04-0.145D-03-0.983D-03 0.357D-03 0.236D-01-0.270D+00
Coeff-Com: 0.125D+01
Coeff: 0.173D-04-0.145D-03-0.983D-03 0.357D-03 0.236D-01-0.270D+00
Coeff: 0.125D+01
Gap= 0.518 Goal= None Shift= 0.000
RMSDP=1.39D-07 MaxDP=3.57D-06 DE=-2.18D-08 OVMax= 7.38D-06
Cycle 8 Pass 1 IDiag 1:
E= -79.2599967675356 Delta-E= -0.000000000336 Rises=F Damp=F
DIIS: error= 1.74D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -79.2599967675356 IErMin= 8 ErrMin= 1.74D-07
ErrMax= 1.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-12 BMatP= 1.35D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.281D-05 0.268D-04 0.196D-03-0.343D-03-0.369D-02 0.551D-01
Coeff-Com: -0.313D+00 0.126D+01
Coeff: -0.281D-05 0.268D-04 0.196D-03-0.343D-03-0.369D-02 0.551D-01
Coeff: -0.313D+00 0.126D+01
Gap= 0.518 Goal= None Shift= 0.000
RMSDP=2.30D-08 MaxDP=6.57D-07 DE=-3.36D-10 OVMax= 8.04D-07
Cycle 9 Pass 1 IDiag 1:
E= -79.2599967675474 Delta-E= -0.000000000012 Rises=F Damp=F
DIIS: error= 3.93D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -79.2599967675474 IErMin= 9 ErrMin= 3.93D-08
ErrMax= 3.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-14 BMatP= 1.96D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.389D-06-0.434D-05-0.356D-04 0.880D-04 0.631D-03-0.109D-01
Coeff-Com: 0.668D-01-0.372D+00 0.132D+01
Coeff: 0.389D-06-0.434D-05-0.356D-04 0.880D-04 0.631D-03-0.109D-01
Coeff: 0.668D-01-0.372D+00 0.132D+01
Gap= 0.518 Goal= None Shift= 0.000
RMSDP=2.42D-09 MaxDP=1.01D-07 DE=-1.18D-11 OVMax= 2.74D-07
SCF Done: E(ROHF) = -79.2599967675 A.U. after 9 cycles
NFock= 9 Conv=0.24D-08 -V/T= 2.0018
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.912056044878D+01 PE=-2.680200927319D+02 EE= 6.749731141261D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Thu Apr 4 21:08:40 2019, MaxMem= 13421772800 cpu: 114.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 12 NOp2=4 NOpUse= 12 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 2.53D-02 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 1.98D-04
Largest core mixing into a valence orbital is 3.19D-05
Largest valence mixing into a core orbital is 1.98D-04
Largest core mixing into a valence orbital is 3.19D-05
Range of M.O.s used for correlation: 3 230
NBasis= 230 NAE= 9 NBE= 9 NFC= 2 NFV= 0
NROrb= 228 NOA= 7 NOB= 7 NVA= 221 NVB= 221
**** Warning!!: The largest alpha MO coefficient is 0.54949526D+02
**** Warning!!: The largest beta MO coefficient is 0.54949526D+02
Singles contribution to E2= -0.1439699378D-14
Leave Link 801 at Thu Apr 4 21:08:41 2019, MaxMem= 13421772800 cpu: 19.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 7 LenV= 13420157621
LASXX= 10162677 LTotXX= 10162677 LenRXX= 20477521
LTotAB= 10314844 MaxLAS= 19643568 LenRXY= 0
NonZer= 30640198 LenScr= 46530560 LnRSAI= 19643568
LnScr1= 29884416 LExtra= 0 Total= 116536065
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
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= 13420157621
LASXX= 10162677 LTotXX= 10162677 LenRXX= 19853070
LTotAB= 9690393 MaxLAS= 19643568 LenRXY= 0
NonZer= 30015747 LenScr= 45416448 LnRSAI= 19643568
LnScr1= 29884416 LExtra= 0 Total= 114797502
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
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 = 0.1264017453D-01 E2= -0.3750467452D-01
alpha-beta T2 = 0.9070625137D-01 E2= -0.3002111731D+00
beta-beta T2 = 0.1264017453D-01 E2= -0.3750467452D-01
ANorm= 0.1056402670D+01
E2 = -0.3752205221D+00 EUMP2 = -0.79635217289634D+02
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.79259996768D+02 E(PMP2)= -0.79635217290D+02
Leave Link 804 at Thu Apr 4 21:08:49 2019, MaxMem= 13421772800 cpu: 200.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
Frozen-core window: NFC= 2 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=441323494.
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= 26565 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)= 0.36819621D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 8.5013387D-02 conv= 1.00D-05.
RLE energy= -0.3671033784
E3= -0.28522997D-01 EROMP3= -0.79663740286D+02
E4(SDQ)= -0.22339932D-02 ROMP4(SDQ)= -0.79665974280D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.36692390 E(Corr)= -79.626920665
NORM(A)= 0.10536224D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.3160193D-01 conv= 1.00D-05.
RLE energy= -0.3727311083
DE(Corr)= -0.39489409 E(CORR)= -79.654890861 Delta=-2.80D-02
NORM(A)= 0.10554673D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.6691664D-01 conv= 1.00D-05.
RLE energy= -0.3908015584
DE(Corr)= -0.39659037 E(CORR)= -79.656587134 Delta=-1.70D-03
NORM(A)= 0.10624716D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.7823062D-01 conv= 1.00D-05.
RLE energy= -0.4064441105
DE(Corr)= -0.40137599 E(CORR)= -79.661372760 Delta=-4.79D-03
NORM(A)= 0.10700421D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.0345455D-02 conv= 1.00D-05.
RLE energy= -0.4066852242
DE(Corr)= -0.40604619 E(CORR)= -79.666042955 Delta=-4.67D-03
NORM(A)= 0.10702224D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 8.8422123D-03 conv= 1.00D-05.
RLE energy= -0.4059005972
DE(Corr)= -0.40611964 E(CORR)= -79.666116407 Delta=-7.35D-05
NORM(A)= 0.10698329D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 6.9656870D-04 conv= 1.00D-05.
RLE energy= -0.4059023267
DE(Corr)= -0.40590094 E(CORR)= -79.665897712 Delta= 2.19D-04
NORM(A)= 0.10698359D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.3728457D-04 conv= 1.00D-05.
RLE energy= -0.4059027532
DE(Corr)= -0.40590350 E(CORR)= -79.665900265 Delta=-2.55D-06
NORM(A)= 0.10698348D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 6.8363815D-05 conv= 1.00D-05.
RLE energy= -0.4059024771
DE(Corr)= -0.40590247 E(CORR)= -79.665899243 Delta= 1.02D-06
NORM(A)= 0.10698346D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.6420515D-05 conv= 1.00D-05.
RLE energy= -0.4059025141
DE(Corr)= -0.40590247 E(CORR)= -79.665899235 Delta= 7.56D-09
NORM(A)= 0.10698346D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 5.9286181D-06 conv= 1.00D-05.
RLE energy= -0.4059024954
DE(Corr)= -0.40590250 E(CORR)= -79.665899266 Delta=-3.15D-08
NORM(A)= 0.10698346D+01
CI/CC converged in 11 iterations to DelEn=-3.15D-08 Conv= 1.00D-07 ErrA1= 5.93D-06 Conv= 1.00D-05
Largest amplitude= 2.98D-02
Time for triples= 82738.61 seconds.
T4(CCSD)= -0.14369284D-01
T5(CCSD)= 0.34408046D-03
CCSD(T)= -0.79679924471D+02
Discarding MO integrals.
Leave Link 913 at Thu Apr 4 22:11:46 2019, MaxMem= 13421772800 cpu: 87255.9
(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 (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG)
Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (EG) (EG)
(A2U) (EU) (EU) (A1G) (A2U) (EG) (EG) (EU) (EU)
(EU) (EU) (A1G) (A2U) (EG) (EG) (A2U) (A1U) (EU)
(EU) (A1G) (EG) (EG) (A2G) (A1G) (A2U) (EU) (EU)
(EG) (EG) (A1G) (EG) (EG) (EG) (EG) (A2U) (EU)
(EU) (A2U) (EU) (EU) (A1G) (EU) (EU) (EG) (EG)
(A1G) (A2U) (EU) (EU) (EG) (EG) (A1U) (A2U) (A2G)
(EG) (EG) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1U)
(A1G) (EU) (EU) (EU) (EU) (A2U) (EG) (EG) (EU)
(EU) (A1G) (EG) (EG) (EU) (EU) (EG) (EG) (A2G)
(A2U) (EG) (EG) (EU) (EU) (A1G) (A2U) (EG) (EG)
(A1U) (A1G) (EG) (EG) (A2U) (A2U) (EU) (EU) (A2G)
(A1G) (EU) (EU) (A2U) (A1G) (EG) (EG) (EU) (EU)
(A1U) (EU) (EU) (EG) (EG) (EU) (EU) (A1G) (EG)
(EG) (EU) (EU) (A2U) (A2G) (EG) (EG) (A2U) (A1G)
(A2U) (A1G) (A1G) (EU) (EU) (EG) (EG) (EU) (EU)
(A1U) (EG) (EG) (A1G) (A2G) (EG) (EG) (A2U) (EU)
(EU) (A2U) (EU) (EU) (EU) (EU) (EG) (EG) (EG)
(EG) (A1U) (A1G) (EU) (EU) (A2G) (EU) (EU) (EG)
(EG) (A2U) (A1G) (EG) (EG) (A2U) (EU) (EU) (EG)
(EG) (A1G) (EU) (EU) (EG) (EG) (A1U) (A2U) (A1G)
(A2U) (EG) (EG) (EU) (EU) (EU) (EU) (A2G) (A1G)
(A1U) (A2U) (EG) (EG) (EG) (EG) (A2G) (A1G) (EU)
(EU) (A2U) (A1G) (EG) (EG) (EU) (EU) (A2U) (EU)
(EU) (EG) (EG) (A2U) (A1G)
The electronic state is 1-A1G.
Alpha occ. eigenvalues -- -11.21343 -11.21283 -1.01563 -0.84049 -0.59459
Alpha occ. eigenvalues -- -0.59459 -0.50955 -0.48567 -0.48567
Alpha virt. eigenvalues -- 0.03223 0.04230 0.04351 0.04351 0.06771
Alpha virt. eigenvalues -- 0.06771 0.10095 0.12034 0.12034 0.12396
Alpha virt. eigenvalues -- 0.14447 0.14447 0.14453 0.18235 0.22069
Alpha virt. eigenvalues -- 0.22069 0.24247 0.24247 0.27735 0.27735
Alpha virt. eigenvalues -- 0.29165 0.31167 0.32589 0.32589 0.32833
Alpha virt. eigenvalues -- 0.33260 0.36575 0.36575 0.37893 0.39522
Alpha virt. eigenvalues -- 0.39522 0.40466 0.41340 0.42678 0.44234
Alpha virt. eigenvalues -- 0.44234 0.44860 0.44860 0.45476 0.47198
Alpha virt. eigenvalues -- 0.47198 0.49627 0.49627 0.50403 0.51700
Alpha virt. eigenvalues -- 0.51700 0.53687 0.57032 0.57032 0.69801
Alpha virt. eigenvalues -- 0.78714 0.78714 0.78792 0.78792 0.81764
Alpha virt. eigenvalues -- 0.82446 0.85012 0.85012 0.86675 0.86675
Alpha virt. eigenvalues -- 0.87508 0.90692 0.92846 0.95446 0.95446
Alpha virt. eigenvalues -- 0.95738 0.97228 0.98541 0.98541 1.00765
Alpha virt. eigenvalues -- 1.00765 1.01391 1.04187 1.08679 1.08679
Alpha virt. eigenvalues -- 1.09992 1.09992 1.11045 1.14533 1.14533
Alpha virt. eigenvalues -- 1.14890 1.14890 1.17255 1.23865 1.23865
Alpha virt. eigenvalues -- 1.23930 1.23930 1.27506 1.27506 1.29009
Alpha virt. eigenvalues -- 1.31149 1.40410 1.40410 1.41303 1.41303
Alpha virt. eigenvalues -- 1.43578 1.51964 1.60410 1.60410 1.62102
Alpha virt. eigenvalues -- 1.63107 1.64563 1.64563 1.66987 1.70710
Alpha virt. eigenvalues -- 1.70717 1.70717 1.71550 1.73956 1.80289
Alpha virt. eigenvalues -- 1.80289 1.83727 1.85959 1.86196 1.86196
Alpha virt. eigenvalues -- 1.92758 1.92758 1.97605 2.01677 2.01677
Alpha virt. eigenvalues -- 2.06150 2.06150 2.18977 2.18977 2.20634
Alpha virt. eigenvalues -- 2.22671 2.22671 2.27117 2.27117 2.33957
Alpha virt. eigenvalues -- 2.36419 2.40048 2.40048 2.61821 2.84608
Alpha virt. eigenvalues -- 3.09704 3.13812 3.31145 3.34231 3.34231
Alpha virt. eigenvalues -- 3.38767 3.38767 3.52980 3.52980 3.57861
Alpha virt. eigenvalues -- 3.58411 3.58411 3.64928 3.69100 3.69610
Alpha virt. eigenvalues -- 3.69610 3.71997 3.76447 3.76447 3.79749
Alpha virt. eigenvalues -- 3.81439 3.81439 3.93774 3.93774 3.94717
Alpha virt. eigenvalues -- 3.94717 3.98089 3.98089 4.09043 4.11183
Alpha virt. eigenvalues -- 4.15541 4.15541 4.18395 4.18947 4.18947
Alpha virt. eigenvalues -- 4.21491 4.21491 4.45950 4.47276 4.51697
Alpha virt. eigenvalues -- 4.51697 4.60707 4.62048 4.62048 4.76192
Alpha virt. eigenvalues -- 4.76192 4.77218 4.81664 4.81664 4.83453
Alpha virt. eigenvalues -- 4.83453 4.87112 4.96705 4.97809 5.02152
Alpha virt. eigenvalues -- 5.08542 5.08542 5.14357 5.14357 5.29416
Alpha virt. eigenvalues -- 5.29416 5.34737 5.35707 5.43766 5.47385
Alpha virt. eigenvalues -- 5.48403 5.48403 5.64017 5.64017 5.75181
Alpha virt. eigenvalues -- 5.78360 5.88189 5.88189 5.93520 6.05341
Alpha virt. eigenvalues -- 6.16616 6.16616 6.24414 6.24414 6.24723
Alpha virt. eigenvalues -- 6.68268 6.68268 6.79698 6.79698 17.24316
Alpha virt. eigenvalues -- 17.85827
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A2U)--O (A1G)--O (A2U)--O (EU)--O
Eigenvalues -- -11.21343 -11.21283 -1.01563 -0.84049 -0.59459
1 1 C 1S 0.69220 0.69230 -0.13272 -0.11516 0.00000
2 2S -0.00322 -0.00379 0.32865 0.29034 0.00000
3 3S 0.02984 0.02952 0.06901 0.06099 0.00000
4 4S 0.00240 -0.00631 0.09828 0.14748 0.00000
5 5S 0.00079 -0.00242 -0.00776 -0.03785 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.16593
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ -0.00015 0.00014 -0.03022 0.06812 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.22247
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ -0.00118 0.00027 -0.03691 0.09003 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.15874
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ -0.00004 0.00144 -0.01135 0.05727 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00677
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ -0.00006 0.00086 -0.00023 0.01192 0.00000
18 10D 0 0.00001 -0.00012 0.00416 -0.00669 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00330
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.00936
23 11D 0 -0.00105 0.00154 0.01040 -0.01506 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00651
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.02406
28 12D 0 -0.00033 -0.00030 0.00292 -0.00797 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.02071
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 -0.02057
33 13F 0 -0.00025 -0.00068 -0.00617 -0.00368 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00255
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.00129
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 -0.00058 -0.00043 -0.00328 -0.00352 0.00000
40 14F 0 0.00134 0.00014 0.00140 0.00046 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.00223
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 -0.00266
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00050 0.00137 0.00323 -0.00214 0.00000
47 2 C 1S 0.69220 -0.69230 -0.13272 0.11516 0.00000
48 2S -0.00322 0.00379 0.32865 -0.29034 0.00000
49 3S 0.02984 -0.02952 0.06901 -0.06099 0.00000
50 4S 0.00240 0.00631 0.09828 -0.14748 0.00000
51 5S 0.00079 0.00242 -0.00776 0.03785 0.00000
52 6PX 0.00000 0.00000 0.00000 0.00000 0.16593
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
54 6PZ 0.00015 0.00014 0.03022 0.06812 0.00000
55 7PX 0.00000 0.00000 0.00000 0.00000 0.22247
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
57 7PZ 0.00118 0.00027 0.03691 0.09003 0.00000
58 8PX 0.00000 0.00000 0.00000 0.00000 0.15874
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
60 8PZ 0.00004 0.00144 0.01135 0.05727 0.00000
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00677
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
63 9PZ 0.00006 0.00086 0.00023 0.01192 0.00000
64 10D 0 0.00001 0.00012 0.00416 0.00669 0.00000
65 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00330
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00936
69 11D 0 -0.00105 -0.00154 0.01040 0.01506 0.00000
70 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00651
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.02406
74 12D 0 -0.00033 0.00030 0.00292 0.00797 0.00000
75 12D+1 0.00000 0.00000 0.00000 0.00000 -0.02071
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.02057
79 13F 0 0.00025 -0.00068 0.00617 -0.00368 0.00000
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00255
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
83 13F-2 0.00000 0.00000 0.00000 0.00000 -0.00129
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
85 13F-3 0.00058 -0.00043 0.00328 -0.00352 0.00000
86 14F 0 -0.00134 0.00014 -0.00140 0.00046 0.00000
87 14F+1 0.00000 0.00000 0.00000 0.00000 -0.00223
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
90 14F-2 0.00000 0.00000 0.00000 0.00000 -0.00266
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
92 14F-3 -0.00050 0.00137 -0.00323 -0.00214 0.00000
93 3 H 1S 0.00011 0.00008 0.05172 0.07135 0.00000
94 2S 0.00093 0.00220 0.06740 0.08349 0.00000
95 3S -0.00127 0.00016 0.00945 -0.00038 0.00000
96 4S -0.00009 -0.00026 0.00036 -0.00302 0.00000
97 5PX 0.00000 0.00000 0.00000 0.00000 0.00334
98 5PY 0.00019 0.00018 -0.00495 -0.00703 0.00000
99 5PZ 0.00008 0.00009 -0.00250 -0.00163 0.00000
100 6PX 0.00000 0.00000 0.00000 0.00000 0.00952
101 6PY 0.00004 0.00026 -0.00143 -0.00232 0.00000
102 6PZ 0.00057 -0.00069 -0.00431 0.00204 0.00000
103 7PX 0.00000 0.00000 0.00000 0.00000 0.00204
104 7PY 0.00037 0.00025 0.00517 0.00760 0.00000
105 7PZ 0.00045 -0.00003 0.00137 0.00454 0.00000
106 8D 0 -0.00003 0.00014 0.00034 -0.00071 0.00000
107 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00080
108 8D-1 -0.00020 -0.00006 0.00106 0.00048 0.00000
109 8D+2 0.00011 0.00017 -0.00068 -0.00118 0.00000
110 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00137
111 9D 0 -0.00018 0.00038 0.00190 0.00051 0.00000
112 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00048
113 9D-1 -0.00014 -0.00012 -0.00162 -0.00217 0.00000
114 9D+2 0.00011 0.00019 0.00342 0.00259 0.00000
115 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00131
116 4 H 1S 0.00011 0.00008 0.05172 0.07135 -0.09392
117 2S 0.00093 0.00220 0.06740 0.08349 -0.11691
118 3S -0.00127 0.00016 0.00945 -0.00038 0.03786
119 4S -0.00009 -0.00026 0.00036 -0.00302 0.00472
120 5PX -0.00016 -0.00015 0.00429 0.00609 -0.00516
121 5PY -0.00009 -0.00009 0.00248 0.00352 -0.00491
122 5PZ 0.00008 0.00009 -0.00250 -0.00163 0.00447
123 6PX -0.00003 -0.00022 0.00124 0.00201 0.00381
124 6PY -0.00002 -0.00013 0.00071 0.00116 -0.00330
125 6PZ 0.00057 -0.00069 -0.00431 0.00204 0.00164
126 7PX -0.00032 -0.00022 -0.00448 -0.00658 0.01762
127 7PY -0.00018 -0.00013 -0.00258 -0.00380 0.00900
128 7PZ 0.00045 -0.00003 0.00137 0.00454 -0.00065
129 8D 0 -0.00003 0.00014 0.00034 -0.00071 -0.00003
130 8D+1 0.00017 0.00005 -0.00092 -0.00041 0.00123
131 8D-1 0.00010 0.00003 -0.00053 -0.00024 0.00117
132 8D+2 -0.00006 -0.00008 0.00034 0.00059 0.00009
133 8D-2 -0.00010 -0.00015 0.00059 0.00102 -0.00121
134 9D 0 -0.00018 0.00038 0.00190 0.00051 -0.00139
135 9D+1 0.00012 0.00010 0.00141 0.00188 -0.00123
136 9D-1 0.00007 0.00006 0.00081 0.00109 -0.00044
137 9D+2 -0.00006 -0.00009 -0.00171 -0.00130 0.00133
138 9D-2 -0.00010 -0.00016 -0.00297 -0.00224 0.00100
139 5 H 1S 0.00011 0.00008 0.05172 0.07135 0.09392
140 2S 0.00093 0.00220 0.06740 0.08349 0.11691
141 3S -0.00127 0.00016 0.00945 -0.00038 -0.03786
142 4S -0.00009 -0.00026 0.00036 -0.00302 -0.00472
143 5PX 0.00016 0.00015 -0.00429 -0.00609 -0.00516
144 5PY -0.00009 -0.00009 0.00248 0.00352 0.00491
145 5PZ 0.00008 0.00009 -0.00250 -0.00163 -0.00447
146 6PX 0.00003 0.00022 -0.00124 -0.00201 0.00381
147 6PY -0.00002 -0.00013 0.00071 0.00116 0.00330
148 6PZ 0.00057 -0.00069 -0.00431 0.00204 -0.00164
149 7PX 0.00032 0.00022 0.00448 0.00658 0.01762
150 7PY -0.00018 -0.00013 -0.00258 -0.00380 -0.00900
151 7PZ 0.00045 -0.00003 0.00137 0.00454 0.00065
152 8D 0 -0.00003 0.00014 0.00034 -0.00071 0.00003
153 8D+1 -0.00017 -0.00005 0.00092 0.00041 0.00123
154 8D-1 0.00010 0.00003 -0.00053 -0.00024 -0.00117
155 8D+2 -0.00006 -0.00008 0.00034 0.00059 -0.00009
156 8D-2 0.00010 0.00015 -0.00059 -0.00102 -0.00121
157 9D 0 -0.00018 0.00038 0.00190 0.00051 0.00139
158 9D+1 -0.00012 -0.00010 -0.00141 -0.00188 -0.00123
159 9D-1 0.00007 0.00006 0.00081 0.00109 0.00044
160 9D+2 -0.00006 -0.00009 -0.00171 -0.00130 -0.00133
161 9D-2 0.00010 0.00016 0.00297 0.00224 0.00100
162 6 H 1S 0.00011 -0.00008 0.05172 -0.07135 0.00000
163 2S 0.00093 -0.00220 0.06740 -0.08349 0.00000
164 3S -0.00127 -0.00016 0.00945 0.00038 0.00000
165 4S -0.00009 0.00026 0.00036 0.00302 0.00000
166 5PX 0.00000 0.00000 0.00000 0.00000 0.00334
167 5PY -0.00019 0.00018 0.00495 -0.00703 0.00000
168 5PZ -0.00008 0.00009 0.00250 -0.00163 0.00000
169 6PX 0.00000 0.00000 0.00000 0.00000 0.00952
170 6PY -0.00004 0.00026 0.00143 -0.00232 0.00000
171 6PZ -0.00057 -0.00069 0.00431 0.00204 0.00000
172 7PX 0.00000 0.00000 0.00000 0.00000 0.00204
173 7PY -0.00037 0.00025 -0.00517 0.00760 0.00000
174 7PZ -0.00045 -0.00003 -0.00137 0.00454 0.00000
175 8D 0 -0.00003 -0.00014 0.00034 0.00071 0.00000
176 8D+1 0.00000 0.00000 0.00000 0.00000 0.00080
177 8D-1 -0.00020 0.00006 0.00106 -0.00048 0.00000
178 8D+2 0.00011 -0.00017 -0.00068 0.00118 0.00000
179 8D-2 0.00000 0.00000 0.00000 0.00000 0.00137
180 9D 0 -0.00018 -0.00038 0.00190 -0.00051 0.00000
181 9D+1 0.00000 0.00000 0.00000 0.00000 0.00048
182 9D-1 -0.00014 0.00012 -0.00162 0.00217 0.00000
183 9D+2 0.00011 -0.00019 0.00342 -0.00259 0.00000
184 9D-2 0.00000 0.00000 0.00000 0.00000 0.00131
185 7 H 1S 0.00011 -0.00008 0.05172 -0.07135 -0.09392
186 2S 0.00093 -0.00220 0.06740 -0.08349 -0.11691
187 3S -0.00127 -0.00016 0.00945 0.00038 0.03786
188 4S -0.00009 0.00026 0.00036 0.00302 0.00472
189 5PX -0.00016 0.00015 0.00429 -0.00609 -0.00516
190 5PY 0.00009 -0.00009 -0.00248 0.00352 0.00491
191 5PZ -0.00008 0.00009 0.00250 -0.00163 -0.00447
192 6PX -0.00003 0.00022 0.00124 -0.00201 0.00381
193 6PY 0.00002 -0.00013 -0.00071 0.00116 0.00330
194 6PZ -0.00057 -0.00069 0.00431 0.00204 -0.00164
195 7PX -0.00032 0.00022 -0.00448 0.00658 0.01762
196 7PY 0.00018 -0.00013 0.00258 -0.00380 -0.00900
197 7PZ -0.00045 -0.00003 -0.00137 0.00454 0.00065
198 8D 0 -0.00003 -0.00014 0.00034 0.00071 -0.00003
199 8D+1 -0.00017 0.00005 0.00092 -0.00041 -0.00123
200 8D-1 0.00010 -0.00003 -0.00053 0.00024 0.00117
201 8D+2 -0.00006 0.00008 0.00034 -0.00059 0.00009
202 8D-2 0.00010 -0.00015 -0.00059 0.00102 0.00121
203 9D 0 -0.00018 -0.00038 0.00190 -0.00051 -0.00139
204 9D+1 -0.00012 0.00010 -0.00141 0.00188 0.00123
205 9D-1 0.00007 -0.00006 0.00081 -0.00109 -0.00044
206 9D+2 -0.00006 0.00009 -0.00171 0.00130 0.00133
207 9D-2 0.00010 -0.00016 0.00297 -0.00224 -0.00100
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230 9D-2 -0.00010 0.00016 -0.00297 0.00224 -0.00100
6 7 8 9 10
(EU)--O (A1G)--O (EG)--O (EG)--O (A1G)--V
Eigenvalues -- -0.59459 -0.50955 -0.48567 -0.48567 0.03223
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117 2S -0.06750 0.04339 -0.13210 -0.07627 -0.17937
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119 4S 0.00272 -0.00071 0.00075 0.00043 -0.66682
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11 12 13 14 15
(A2U)--V (EU)--V (EU)--V (EG)--V (EG)--V
Eigenvalues -- 0.04230 0.04351 0.04351 0.06771 0.06771
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73 11D-2 0.00000 0.00000 0.04686 -0.00453 0.00000
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77 12D+2 0.00000 -0.08984 0.00000 0.00000 -0.01762
78 12D-2 0.00000 0.00000 0.08984 0.01762 0.00000
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81 13F-1 0.00000 0.00048 0.00000 0.00000 -0.00095
82 13F+2 0.00000 0.00190 0.00000 0.00000 -0.00244
83 13F-2 0.00000 0.00000 -0.00190 0.00244 0.00000
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89 14F+2 0.00000 -0.00235 0.00000 0.00000 0.00579
90 14F-2 0.00000 0.00000 0.00235 -0.00579 0.00000
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
92 14F-3 0.00924 0.00000 0.00000 0.00000 0.00000
93 3 H 1S -0.00432 -0.00760 0.00000 0.00000 -0.00733
94 2S 0.08641 0.12891 0.00000 0.00000 0.09977
95 3S 0.91976 1.33853 0.00000 0.00000 2.96697
96 4S 1.95415 3.78314 0.00000 0.00000 6.29864
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109 8D+2 -0.00078 -0.00224 0.00000 0.00000 -0.00228
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115 9D-2 0.00000 0.00000 0.02221 0.04235 0.00000
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117 2S 0.08641 -0.06445 0.11164 0.08640 -0.04988
118 3S 0.91976 -0.66927 1.15920 2.56947 -1.48348
119 4S 1.95415 -1.89157 3.27629 5.45479 -3.14932
120 5PX -0.00186 0.00103 0.00014 -0.00066 0.00239
121 5PY -0.00108 -0.00132 -0.00103 -0.00239 -0.00210
122 5PZ -0.00059 -0.00116 0.00201 0.00029 -0.00017
123 6PX 0.03069 -0.02427 0.02741 0.03223 -0.03893
124 6PY 0.01772 0.00062 0.02427 0.03893 0.01273
125 6PZ 0.00351 0.01935 -0.03351 -0.00775 0.00447
126 7PX 0.19118 -0.15863 0.08300 0.51054 -0.53828
127 7PY 0.11038 0.10016 0.15863 0.53828 0.11102
128 7PZ 0.03375 0.11810 -0.20455 -0.02852 0.01647
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130 8D+1 -0.00097 0.00033 -0.00154 -0.00090 0.00044
131 8D-1 -0.00056 0.00116 -0.00033 -0.00044 0.00040
132 8D+2 0.00039 -0.00009 0.00124 0.00086 -0.00078
133 8D-2 0.00067 -0.00124 0.00152 0.00178 -0.00086
134 9D 0 -0.01124 -0.00971 0.01681 -0.00908 0.00524
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136 9D-1 0.00432 -0.00302 -0.01082 -0.00304 -0.00005
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138 9D-2 0.00206 0.01210 0.00124 0.02095 0.01235
139 5 H 1S -0.00432 0.00380 0.00658 0.00635 0.00367
140 2S 0.08641 -0.06445 -0.11164 -0.08640 -0.04988
141 3S 0.91976 -0.66927 -1.15920 -2.56947 -1.48348
142 4S 1.95415 -1.89157 -3.27629 -5.45479 -3.14932
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144 5PY -0.00108 -0.00132 0.00103 0.00239 -0.00210
145 5PZ -0.00059 -0.00116 -0.00201 -0.00029 -0.00017
146 6PX -0.03069 0.02427 0.02741 0.03223 0.03893
147 6PY 0.01772 0.00062 -0.02427 -0.03893 0.01273
148 6PZ 0.00351 0.01935 0.03351 0.00775 0.00447
149 7PX -0.19118 0.15863 0.08300 0.51054 0.53828
150 7PY 0.11038 0.10016 -0.15863 -0.53828 0.11102
151 7PZ 0.03375 0.11810 0.20455 0.02852 0.01647
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154 8D-1 -0.00056 0.00116 0.00033 0.00044 0.00040
155 8D+2 0.00039 -0.00009 -0.00124 -0.00086 -0.00078
156 8D-2 -0.00067 0.00124 0.00152 0.00178 0.00086
157 9D 0 -0.01124 -0.00971 -0.01681 0.00908 0.00524
158 9D+1 -0.00749 -0.01082 -0.00948 -0.00346 -0.00304
159 9D-1 0.00432 -0.00302 0.01082 0.00304 -0.00005
160 9D+2 0.00119 -0.01522 0.01210 0.01235 -0.03522
161 9D-2 -0.00206 -0.01210 0.00124 0.02095 -0.01235
162 6 H 1S 0.00432 0.00760 0.00000 0.00000 -0.00733
163 2S -0.08641 -0.12891 0.00000 0.00000 0.09977
164 3S -0.91976 -1.33853 0.00000 0.00000 2.96697
165 4S -1.95415 -3.78314 0.00000 0.00000 6.29864
166 5PX 0.00000 0.00000 0.00191 -0.00348 0.00000
167 5PY 0.00215 0.00046 0.00000 0.00000 -0.00204
168 5PZ -0.00059 0.00232 0.00000 0.00000 -0.00033
169 6PX 0.00000 0.00000 -0.01463 0.03520 0.00000
170 6PY -0.03543 -0.04142 0.00000 0.00000 0.05471
171 6PZ 0.00351 -0.03869 0.00000 0.00000 0.00895
172 7PX 0.00000 0.00000 -0.19175 0.42180 0.00000
173 7PY -0.22076 -0.17459 0.00000 0.00000 0.82131
174 7PZ 0.03375 -0.23620 0.00000 0.00000 0.03294
175 8D 0 0.00040 0.00134 0.00000 0.00000 -0.00144
176 8D+1 0.00000 0.00000 0.00097 -0.00015 0.00000
177 8D-1 -0.00112 -0.00173 0.00000 0.00000 0.00115
178 8D+2 0.00078 0.00224 0.00000 0.00000 -0.00228
179 8D-2 0.00000 0.00000 0.00062 0.00028 0.00000
180 9D 0 0.01124 -0.01941 0.00000 0.00000 -0.01048
181 9D+1 0.00000 0.00000 -0.00927 0.00180 0.00000
182 9D-1 0.00865 -0.01573 0.00000 0.00000 0.00522
183 9D+2 0.00238 -0.00574 0.00000 0.00000 -0.01382
184 9D-2 0.00000 0.00000 -0.02221 0.04235 0.00000
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186 2S -0.08641 0.06445 0.11164 -0.08640 -0.04988
187 3S -0.91976 0.66927 1.15920 -2.56947 -1.48348
188 4S -1.95415 1.89157 3.27629 -5.45479 -3.14932
189 5PX 0.00186 -0.00103 0.00014 0.00066 0.00239
190 5PY -0.00108 -0.00132 0.00103 -0.00239 0.00210
191 5PZ -0.00059 -0.00116 -0.00201 0.00029 0.00017
192 6PX -0.03069 0.02427 0.02741 -0.03223 -0.03893
193 6PY 0.01772 0.00062 -0.02427 0.03893 -0.01273
194 6PZ 0.00351 0.01935 0.03351 -0.00775 -0.00447
195 7PX -0.19118 0.15863 0.08300 -0.51054 -0.53828
196 7PY 0.11038 0.10016 -0.15863 0.53828 -0.11102
197 7PZ 0.03375 0.11810 0.20455 -0.02852 -0.01647
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200 8D-1 0.00056 -0.00116 -0.00033 0.00044 0.00040
201 8D+2 -0.00039 0.00009 0.00124 -0.00086 -0.00078
202 8D-2 0.00067 -0.00124 -0.00152 0.00178 0.00086
203 9D 0 0.01124 0.00971 0.01681 0.00908 0.00524
204 9D+1 0.00749 0.01082 0.00948 -0.00346 -0.00304
205 9D-1 -0.00432 0.00302 -0.01082 0.00304 -0.00005
206 9D+2 -0.00119 0.01522 -0.01210 0.01235 -0.03522
207 9D-2 0.00206 0.01210 -0.00124 0.02095 -0.01235
208 8 H 1S 0.00432 -0.00380 0.00658 -0.00635 0.00367
209 2S -0.08641 0.06445 -0.11164 0.08640 -0.04988
210 3S -0.91976 0.66927 -1.15920 2.56947 -1.48348
211 4S -1.95415 1.89157 -3.27629 5.45479 -3.14932
212 5PX -0.00186 0.00103 0.00014 0.00066 -0.00239
213 5PY -0.00108 -0.00132 -0.00103 0.00239 0.00210
214 5PZ -0.00059 -0.00116 0.00201 -0.00029 0.00017
215 6PX 0.03069 -0.02427 0.02741 -0.03223 0.03893
216 6PY 0.01772 0.00062 0.02427 -0.03893 -0.01273
217 6PZ 0.00351 0.01935 -0.03351 0.00775 -0.00447
218 7PX 0.19118 -0.15863 0.08300 -0.51054 0.53828
219 7PY 0.11038 0.10016 0.15863 -0.53828 -0.11102
220 7PZ 0.03375 0.11810 -0.20455 0.02852 -0.01647
221 8D 0 0.00040 -0.00067 0.00116 -0.00125 0.00072
222 8D+1 0.00097 -0.00033 0.00154 -0.00090 0.00044
223 8D-1 0.00056 -0.00116 0.00033 -0.00044 0.00040
224 8D+2 -0.00039 0.00009 -0.00124 0.00086 -0.00078
225 8D-2 -0.00067 0.00124 -0.00152 0.00178 -0.00086
226 9D 0 0.01124 0.00971 -0.01681 -0.00908 0.00524
227 9D+1 -0.00749 -0.01082 0.00948 -0.00346 0.00304
228 9D-1 -0.00432 0.00302 0.01082 -0.00304 -0.00005
229 9D+2 -0.00119 0.01522 0.01210 -0.01235 -0.03522
230 9D-2 -0.00206 -0.01210 -0.00124 0.02095 0.01235
16 17 18 19 20
(A1G)--V (EG)--V (EG)--V (A2U)--V (EU)--V
Eigenvalues -- 0.10095 0.12034 0.12034 0.12396 0.14447
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2 2S 0.01343 0.00000 0.00000 0.04113 0.00000
3 3S -0.01108 0.00000 0.00000 -0.02346 0.00000
4 4S 1.39177 0.00000 0.00000 4.23084 0.00000
5 5S 1.10919 0.00000 0.00000 19.22691 0.00000
6 6PX 0.00000 -0.01011 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 -0.01011 0.00000 0.05190
8 6PZ -0.01499 0.00000 0.00000 0.00429 0.00000
9 7PX 0.00000 -0.14708 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 -0.14708 0.00000 -0.03332
11 7PZ -0.01499 0.00000 0.00000 -0.03029 0.00000
12 8PX 0.00000 1.89576 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 1.89576 0.00000 -2.08311
14 8PZ 1.20678 0.00000 0.00000 -3.28735 0.00000
15 9PX 0.00000 5.14298 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 5.14298 0.00000 -3.49108
17 9PZ 2.54194 0.00000 0.00000 -9.84799 0.00000
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22 10D-2 0.00000 0.00486 0.00000 0.00000 0.00000
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24 11D+1 0.00000 -0.07399 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 -0.07399 0.00000 -0.08453
26 11D+2 0.00000 0.00000 0.08671 0.00000 0.08550
27 11D-2 0.00000 0.08671 0.00000 0.00000 0.00000
28 12D 0 -0.15219 0.00000 0.00000 0.83184 0.00000
29 12D+1 0.00000 -0.48259 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 -0.48259 0.00000 -0.43940
31 12D+2 0.00000 0.00000 -0.36989 0.00000 0.66599
32 12D-2 0.00000 -0.36989 0.00000 0.00000 0.00000
33 13F 0 -0.00215 0.00000 0.00000 -0.00912 0.00000
34 13F+1 0.00000 -0.00436 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 -0.00436 0.00000 0.00187
36 13F+2 0.00000 0.00000 0.00255 0.00000 0.00501
37 13F-2 0.00000 0.00255 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00016 0.00000 0.00000 -0.00394 0.00000
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42 14F-1 0.00000 0.00000 0.12968 0.00000 0.03329
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44 14F-2 0.00000 0.00488 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 -0.03470 0.00000 0.00000 -0.05403 0.00000
47 2 C 1S -0.00851 0.00000 0.00000 0.02400 0.00000
48 2S 0.01343 0.00000 0.00000 -0.04113 0.00000
49 3S -0.01108 0.00000 0.00000 0.02346 0.00000
50 4S 1.39177 0.00000 0.00000 -4.23084 0.00000
51 5S 1.10919 0.00000 0.00000 -19.22691 0.00000
52 6PX 0.00000 0.01011 0.00000 0.00000 0.00000
53 6PY 0.00000 0.00000 0.01011 0.00000 0.05190
54 6PZ 0.01499 0.00000 0.00000 0.00429 0.00000
55 7PX 0.00000 0.14708 0.00000 0.00000 0.00000
56 7PY 0.00000 0.00000 0.14708 0.00000 -0.03332
57 7PZ 0.01499 0.00000 0.00000 -0.03029 0.00000
58 8PX 0.00000 -1.89576 0.00000 0.00000 0.00000
59 8PY 0.00000 0.00000 -1.89576 0.00000 -2.08311
60 8PZ -1.20678 0.00000 0.00000 -3.28735 0.00000
61 9PX 0.00000 -5.14298 0.00000 0.00000 0.00000
62 9PY 0.00000 0.00000 -5.14298 0.00000 -3.49108
63 9PZ -2.54194 0.00000 0.00000 -9.84799 0.00000
64 10D 0 0.00558 0.00000 0.00000 0.00719 0.00000
65 10D+1 0.00000 -0.00031 0.00000 0.00000 0.00000
66 10D-1 0.00000 0.00000 -0.00031 0.00000 -0.00084
67 10D+2 0.00000 0.00000 0.00486 0.00000 0.00069
68 10D-2 0.00000 0.00486 0.00000 0.00000 0.00000
69 11D 0 0.00726 0.00000 0.00000 -0.04781 0.00000
70 11D+1 0.00000 -0.07399 0.00000 0.00000 0.00000
71 11D-1 0.00000 0.00000 -0.07399 0.00000 0.08453
72 11D+2 0.00000 0.00000 0.08671 0.00000 -0.08550
73 11D-2 0.00000 0.08671 0.00000 0.00000 0.00000
74 12D 0 -0.15219 0.00000 0.00000 -0.83184 0.00000
75 12D+1 0.00000 -0.48259 0.00000 0.00000 0.00000
76 12D-1 0.00000 0.00000 -0.48259 0.00000 0.43940
77 12D+2 0.00000 0.00000 -0.36989 0.00000 -0.66599
78 12D-2 0.00000 -0.36989 0.00000 0.00000 0.00000
79 13F 0 0.00215 0.00000 0.00000 -0.00912 0.00000
80 13F+1 0.00000 0.00436 0.00000 0.00000 0.00000
81 13F-1 0.00000 0.00000 0.00436 0.00000 0.00187
82 13F+2 0.00000 0.00000 -0.00255 0.00000 0.00501
83 13F-2 0.00000 -0.00255 0.00000 0.00000 0.00000
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
85 13F-3 -0.00016 0.00000 0.00000 -0.00394 0.00000
86 14F 0 0.01402 0.00000 0.00000 -0.03221 0.00000
87 14F+1 0.00000 -0.12968 0.00000 0.00000 0.00000
88 14F-1 0.00000 0.00000 -0.12968 0.00000 0.03329
89 14F+2 0.00000 0.00000 -0.00488 0.00000 -0.02465
90 14F-2 0.00000 -0.00488 0.00000 0.00000 0.00000
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
92 14F-3 0.03470 0.00000 0.00000 -0.05403 0.00000
93 3 H 1S -0.00227 0.00000 -0.00872 0.00653 0.00810
94 2S -0.14925 0.00000 -0.02701 -0.15578 0.34178
95 3S -0.33860 0.00000 -0.91754 0.22726 3.36689
96 4S -0.22309 0.00000 -3.80304 3.78827 5.09123
97 5PX 0.00000 0.00449 0.00000 0.00000 0.00000
98 5PY -0.00006 0.00000 0.00262 -0.00004 -0.00671
99 5PZ 0.00539 0.00000 0.00315 -0.00523 0.00160
100 6PX 0.00000 -0.03645 0.00000 0.00000 0.00000
101 6PY 0.01708 0.00000 -0.07411 0.04086 -0.07159
102 6PZ -0.02815 0.00000 -0.06422 0.05323 -0.08138
103 7PX 0.00000 -0.19837 0.00000 0.00000 0.00000
104 7PY 0.17847 0.00000 -0.56928 -0.08590 -0.03207
105 7PZ -0.39175 0.00000 -0.01323 0.08116 -0.27156
106 8D 0 -0.00113 0.00000 -0.00258 0.00074 -0.00279
107 8D+1 0.00000 0.00002 0.00000 0.00000 0.00000
108 8D-1 -0.00106 0.00000 0.00155 -0.00116 0.00479
109 8D+2 0.00005 0.00000 -0.00027 0.00243 -0.00505
110 8D-2 0.00000 -0.00090 0.00000 0.00000 0.00000
111 9D 0 0.03880 0.00000 -0.02187 -0.01756 0.05543
112 9D+1 0.00000 -0.01492 0.00000 0.00000 0.00000
113 9D-1 0.04639 0.00000 0.10551 -0.01381 -0.00543
114 9D+2 0.00581 0.00000 -0.07315 0.00144 0.04737
115 9D-2 0.00000 0.06135 0.00000 0.00000 0.00000
116 4 H 1S -0.00227 0.00756 0.00436 0.00653 -0.00405
117 2S -0.14925 0.02339 0.01351 -0.15578 -0.17089
118 3S -0.33860 0.79461 0.45877 0.22726 -1.68344
119 4S -0.22309 3.29353 1.90152 3.78827 -2.54561
120 5PX 0.00005 0.00308 -0.00081 0.00003 -0.00102
121 5PY 0.00003 -0.00081 0.00402 0.00002 -0.00494
122 5PZ 0.00539 -0.00272 -0.00157 -0.00523 -0.00080
123 6PX -0.01479 -0.06470 -0.01631 -0.03539 -0.04900
124 6PY -0.00854 -0.01631 -0.04587 -0.02043 0.01327
125 6PZ -0.02815 0.05562 0.03211 0.05323 0.04069
126 7PX -0.15456 -0.47655 -0.16061 0.07439 -0.17289
127 7PY -0.08924 -0.16061 -0.29109 0.04295 0.26740
128 7PZ -0.39175 0.01146 0.00662 0.08116 0.13578
129 8D 0 -0.00113 0.00223 0.00129 0.00074 0.00139
130 8D+1 0.00092 0.00117 0.00066 0.00100 0.00150
131 8D-1 0.00053 0.00066 0.00040 0.00058 0.00220
132 8D+2 -0.00003 0.00027 -0.00074 -0.00121 -0.00076
133 8D-2 -0.00005 -0.00042 0.00027 -0.00210 -0.00248
134 9D 0 0.03880 0.01894 0.01094 -0.01756 -0.02771
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136 9D-1 -0.02320 0.05215 0.01519 0.00690 -0.00778
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160 9D+2 -0.00290 0.05824 0.02773 -0.00072 -0.03884
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205 9D-1 -0.02320 -0.05215 0.01519 -0.00690 0.00778
206 9D+2 -0.00290 0.05824 0.02773 0.00072 0.03884
207 9D-2 0.00503 -0.03953 0.05824 -0.00125 0.04977
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211 4S -0.22309 3.29353 1.90152 -3.78827 2.54561
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213 5PY -0.00003 0.00081 -0.00402 0.00002 -0.00494
214 5PZ -0.00539 0.00272 0.00157 -0.00523 -0.00080
215 6PX 0.01479 0.06470 0.01631 -0.03539 -0.04900
216 6PY 0.00854 0.01631 0.04587 -0.02043 0.01327
217 6PZ 0.02815 -0.05562 -0.03211 0.05323 0.04069
218 7PX 0.15456 0.47655 0.16061 0.07439 -0.17289
219 7PY 0.08924 0.16061 0.29109 0.04295 0.26740
220 7PZ 0.39175 -0.01146 -0.00662 0.08116 0.13578
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222 8D+1 0.00092 0.00117 0.00066 -0.00100 -0.00150
223 8D-1 0.00053 0.00066 0.00040 -0.00058 -0.00220
224 8D+2 -0.00003 0.00027 -0.00074 0.00121 0.00076
225 8D-2 -0.00005 -0.00042 0.00027 0.00210 0.00248
226 9D 0 0.03880 0.01894 0.01094 0.01756 0.02771
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228 9D-1 -0.02320 0.05215 0.01519 -0.00690 0.00778
229 9D+2 -0.00290 -0.05824 0.02773 0.00072 0.03884
230 9D-2 -0.00503 -0.03953 -0.05824 0.00125 -0.04977
21 22 23 24 25
(EU)--V (A1G)--V (A2U)--V (EG)--V (EG)--V
Eigenvalues -- 0.14447 0.14453 0.18235 0.22069 0.22069
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56 7PY 0.00000 0.00000 0.00000 0.00000 0.17482
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59 8PY 0.00000 0.00000 0.00000 0.00000 2.96445
60 8PZ 0.00000 -1.07859 0.65045 0.00000 0.00000
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62 9PY 0.00000 0.00000 0.00000 0.00000 3.15697
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68 10D-2 -0.00069 0.00000 0.00000 -0.01402 0.00000
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72 11D+2 0.00000 0.00000 0.00000 0.00000 0.05453
73 11D-2 0.08550 0.00000 0.00000 -0.05453 0.00000
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75 12D+1 -0.43940 0.00000 0.00000 3.37951 0.00000
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77 12D+2 0.00000 0.00000 0.00000 0.00000 -0.41453
78 12D-2 0.66599 0.00000 0.00000 0.41453 0.00000
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80 13F+1 -0.00187 0.00000 0.00000 -0.00083 0.00000
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00083
82 13F+2 0.00000 0.00000 0.00000 0.00000 -0.00802
83 13F-2 -0.00501 0.00000 0.00000 0.00802 0.00000
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92 14F-3 0.00000 0.10506 -0.11437 0.00000 0.00000
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94 2S 0.00000 -0.53520 -0.60886 0.00000 0.30943
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96 4S 0.00000 -0.90002 0.94221 0.00000 4.62414
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115 9D-2 0.06757 0.00000 0.00000 0.11682 0.00000
116 4 H 1S 0.00701 0.00446 0.01075 -0.00714 0.00412
117 2S 0.29599 -0.53520 -0.60886 0.26797 -0.15471
118 3S 2.91581 -2.96296 -3.78269 8.41853 -4.86044
119 4S 4.40913 -0.90002 0.94221 4.00462 -2.31207
120 5PX 0.00612 -0.00298 -0.00029 0.00149 0.00092
121 5PY 0.00102 -0.00172 -0.00017 -0.00092 -0.00256
122 5PZ 0.00139 0.00069 0.00121 -0.00116 0.00067
123 6PX 0.04330 -0.18477 -0.20018 0.13554 -0.14588
124 6PY 0.04900 -0.10668 -0.11557 0.14588 0.03291
125 6PZ -0.07047 0.07292 0.07968 -0.04417 0.02550
126 7PX -0.06776 -0.53436 -0.76771 2.09952 -2.15444
127 7PY 0.17289 -0.30851 -0.44324 2.15444 0.38821
128 7PZ -0.23518 0.31458 0.00494 0.09643 -0.05567
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131 8D-1 -0.00150 0.00333 0.00364 -0.00218 0.00087
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133 8D-2 0.00362 -0.00887 -0.00751 0.00593 -0.00190
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137 9D+2 -0.04977 -0.00283 -0.00361 -0.01770 -0.10660
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139 5 H 1S -0.00701 0.00446 0.01075 0.00714 0.00412
140 2S -0.29599 -0.53520 -0.60886 -0.26797 -0.15471
141 3S -2.91581 -2.96296 -3.78269 -8.41853 -4.86044
142 4S -4.40913 -0.90002 0.94221 -4.00462 -2.31207
143 5PX 0.00612 0.00298 0.00029 0.00149 -0.00092
144 5PY -0.00102 -0.00172 -0.00017 0.00092 -0.00256
145 5PZ -0.00139 0.00069 0.00121 0.00116 0.00067
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147 6PY -0.04900 -0.10668 -0.11557 -0.14588 0.03291
148 6PZ 0.07047 0.07292 0.07968 0.04417 0.02550
149 7PX -0.06776 0.53436 0.76771 2.09952 2.15444
150 7PY -0.17289 -0.30851 -0.44324 -2.15444 0.38821
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160 9D+2 0.04977 -0.00283 -0.00361 0.01770 -0.10660
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164 3S 0.00000 -2.96296 3.78269 0.00000 9.72089
165 4S 0.00000 -0.90002 -0.94221 0.00000 4.62414
166 5PX 0.00436 0.00000 0.00000 -0.00309 0.00000
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206 9D+2 -0.04977 -0.00283 0.00361 0.01770 -0.10660
207 9D-2 0.01864 0.00490 -0.00625 0.08616 -0.01770
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209 2S -0.29599 -0.53520 0.60886 0.26797 -0.15471
210 3S -2.91581 -2.96296 3.78269 8.41853 -4.86044
211 4S -4.40913 -0.90002 -0.94221 4.00462 -2.31207
212 5PX 0.00612 0.00298 -0.00029 -0.00149 -0.00092
213 5PY 0.00102 0.00172 -0.00017 0.00092 0.00256
214 5PZ 0.00139 -0.00069 0.00121 0.00116 -0.00067
215 6PX 0.04330 0.18477 -0.20018 -0.13554 0.14588
216 6PY 0.04900 0.10668 -0.11557 -0.14588 -0.03291
217 6PZ -0.07047 -0.07292 0.07968 0.04417 -0.02550
218 7PX -0.06776 0.53436 -0.76771 -2.09952 2.15444
219 7PY 0.17289 0.30851 -0.44324 -2.15444 -0.38821
220 7PZ -0.23518 -0.31458 0.00494 -0.09643 0.05567
221 8D 0 0.00241 0.00504 -0.00374 -0.00506 0.00292
222 8D+1 0.00393 0.00576 -0.00630 -0.00338 0.00218
223 8D-1 0.00150 0.00333 -0.00364 -0.00218 0.00087
224 8D+2 -0.00248 -0.00512 0.00434 0.00190 -0.00373
225 8D-2 -0.00362 -0.00887 0.00751 0.00593 -0.00190
226 9D 0 -0.04800 0.01514 -0.02704 -0.04907 0.02833
227 9D+1 -0.00622 0.01972 0.01796 -0.03485 0.02981
228 9D-1 0.00135 0.01138 0.01037 -0.02981 0.00043
229 9D+2 0.04977 -0.00283 0.00361 -0.01770 -0.10660
230 9D-2 0.01864 -0.00490 0.00625 0.08616 0.01770
26 27 28 29 30
(EU)--V (EU)--V (EU)--V (EU)--V (A1G)--V
Eigenvalues -- 0.24247 0.24247 0.27735 0.27735 0.29165
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3 3S 0.00000 0.00000 0.00000 0.00000 -0.03858
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7 6PY 0.00000 -0.06520 -0.00081 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.04808
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10 7PY 0.00000 0.19261 0.04341 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00863
12 8PX 1.10483 0.00000 0.00000 1.03705 0.00000
13 8PY 0.00000 1.10483 1.03705 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 2.89837
15 9PX -0.59566 0.00000 0.00000 0.04599 0.00000
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27 11D-2 -0.11928 0.00000 0.00000 0.26297 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 -0.15419
29 12D+1 -0.76835 0.00000 0.00000 1.92182 0.00000
30 12D-1 0.00000 -0.76835 1.92182 0.00000 0.00000
31 12D+2 0.00000 1.56029 3.18193 0.00000 0.00000
32 12D-2 1.56029 0.00000 0.00000 3.18193 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00232
34 13F+1 -0.00699 0.00000 0.00000 0.00503 0.00000
35 13F-1 0.00000 -0.00699 0.00503 0.00000 0.00000
36 13F+2 0.00000 -0.00095 0.00108 0.00000 0.00000
37 13F-2 -0.00095 0.00000 0.00000 0.00108 0.00000
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44 14F-2 -0.05153 0.00000 0.00000 0.02763 0.00000
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47 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.01873
48 2S 0.00000 0.00000 0.00000 0.00000 -0.07447
49 3S 0.00000 0.00000 0.00000 0.00000 -0.03858
50 4S 0.00000 0.00000 0.00000 0.00000 1.72730
51 5S 0.00000 0.00000 0.00000 0.00000 -0.67567
52 6PX -0.06520 0.00000 0.00000 -0.00081 0.00000
53 6PY 0.00000 -0.06520 -0.00081 0.00000 0.00000
54 6PZ 0.00000 0.00000 0.00000 0.00000 -0.04808
55 7PX 0.19261 0.00000 0.00000 0.04341 0.00000
56 7PY 0.00000 0.19261 0.04341 0.00000 0.00000
57 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00863
58 8PX 1.10483 0.00000 0.00000 1.03705 0.00000
59 8PY 0.00000 1.10483 1.03705 0.00000 0.00000
60 8PZ 0.00000 0.00000 0.00000 0.00000 -2.89837
61 9PX -0.59566 0.00000 0.00000 0.04599 0.00000
62 9PY 0.00000 -0.59566 0.04599 0.00000 0.00000
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65 10D+1 -0.01640 0.00000 0.00000 0.01092 0.00000
66 10D-1 0.00000 -0.01640 0.01092 0.00000 0.00000
67 10D+2 0.00000 0.01082 0.01236 0.00000 0.00000
68 10D-2 0.01082 0.00000 0.00000 0.01236 0.00000
69 11D 0 0.00000 0.00000 0.00000 0.00000 -0.01094
70 11D+1 -0.03427 0.00000 0.00000 -0.13895 0.00000
71 11D-1 0.00000 -0.03427 -0.13895 0.00000 0.00000
72 11D+2 0.00000 0.11928 -0.26297 0.00000 0.00000
73 11D-2 0.11928 0.00000 0.00000 -0.26297 0.00000
74 12D 0 0.00000 0.00000 0.00000 0.00000 -0.15419
75 12D+1 0.76835 0.00000 0.00000 -1.92182 0.00000
76 12D-1 0.00000 0.76835 -1.92182 0.00000 0.00000
77 12D+2 0.00000 -1.56029 -3.18193 0.00000 0.00000
78 12D-2 -1.56029 0.00000 0.00000 -3.18193 0.00000
79 13F 0 0.00000 0.00000 0.00000 0.00000 -0.00232
80 13F+1 -0.00699 0.00000 0.00000 0.00503 0.00000
81 13F-1 0.00000 -0.00699 0.00503 0.00000 0.00000
82 13F+2 0.00000 -0.00095 0.00108 0.00000 0.00000
83 13F-2 -0.00095 0.00000 0.00000 0.00108 0.00000
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
85 13F-3 0.00000 0.00000 0.00000 0.00000 -0.00424
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00239
87 14F+1 -0.01688 0.00000 0.00000 0.08854 0.00000
88 14F-1 0.00000 -0.01688 0.08854 0.00000 0.00000
89 14F+2 0.00000 -0.05153 0.02763 0.00000 0.00000
90 14F-2 -0.05153 0.00000 0.00000 0.02763 0.00000
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.07834
93 3 H 1S 0.00000 0.03160 -0.00292 0.00000 0.02057
94 2S 0.00000 -0.09415 0.13156 0.00000 -0.19736
95 3S 0.00000 -1.38794 1.45709 0.00000 0.09133
96 4S 0.00000 0.12398 0.02181 0.00000 -0.00113
97 5PX -0.00199 0.00000 0.00000 0.00534 0.00000
98 5PY 0.00000 -0.00132 -0.00563 0.00000 0.00240
99 5PZ 0.00000 0.00069 0.00419 0.00000 0.00784
100 6PX -0.00475 0.00000 0.00000 -0.15692 0.00000
101 6PY 0.00000 0.17945 0.06216 0.00000 0.00160
102 6PZ 0.00000 0.10328 -0.15915 0.00000 -0.09004
103 7PX -0.71657 0.00000 0.00000 -2.78054 0.00000
104 7PY 0.00000 1.93672 1.16851 0.00000 0.45489
105 7PZ 0.00000 1.56645 -2.37032 0.00000 -1.12720
106 8D 0 0.00000 0.00147 -0.00067 0.00000 -0.00500
107 8D+1 -0.00177 0.00000 0.00000 0.00001 0.00000
108 8D-1 0.00000 -0.00358 0.00295 0.00000 -0.00143
109 8D+2 0.00000 0.00450 0.00254 0.00000 -0.00265
110 8D-2 0.00064 0.00000 0.00000 0.00558 0.00000
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112 9D+1 0.06172 0.00000 0.00000 0.02514 0.00000
113 9D-1 0.00000 -0.16003 0.09349 0.00000 0.11526
114 9D+2 0.00000 0.09790 0.06941 0.00000 0.02291
115 9D-2 -0.00878 0.00000 0.00000 0.17380 0.00000
116 4 H 1S -0.02737 -0.01580 0.00146 0.00253 0.02057
117 2S 0.08154 0.04708 -0.06578 -0.11393 -0.19736
118 3S 1.20199 0.69397 -0.72854 -1.26187 0.09133
119 4S -0.10737 -0.06199 -0.01090 -0.01889 -0.00113
120 5PX -0.00149 0.00029 -0.00475 -0.00288 -0.00207
121 5PY 0.00029 -0.00183 0.00260 -0.00475 -0.00120
122 5PZ -0.00060 -0.00035 -0.00209 -0.00363 0.00784
123 6PX 0.13340 0.07976 0.09486 0.00739 -0.00139
124 6PY 0.07976 0.04130 -0.10215 0.09486 -0.00080
125 6PZ -0.08944 -0.05164 0.07958 0.13783 -0.09004
126 7PX 1.27340 1.14891 1.70999 0.18124 -0.39394
127 7PY 1.14891 -0.05325 -1.79328 1.70999 -0.22744
128 7PZ -1.35658 -0.78322 1.18516 2.05276 -1.12720
129 8D 0 -0.00127 -0.00074 0.00034 0.00058 -0.00500
130 8D+1 -0.00312 -0.00078 0.00127 0.00222 0.00124
131 8D-1 -0.00078 -0.00222 0.00075 0.00127 0.00072
132 8D+2 0.00167 0.00161 0.00482 -0.00132 0.00133
133 8D-2 0.00354 0.00167 -0.00132 0.00330 0.00230
134 9D 0 -0.00285 -0.00165 -0.09013 -0.15611 0.07812
135 9D+1 -0.10460 -0.09602 0.02960 0.07640 -0.09982
136 9D-1 -0.09602 0.00628 0.04223 0.02960 -0.05763
137 9D+2 0.04619 0.01789 0.14770 -0.04520 -0.01145
138 9D-2 0.07123 0.04619 -0.04520 0.09551 -0.01984
139 5 H 1S 0.02737 -0.01580 0.00146 -0.00253 0.02057
140 2S -0.08154 0.04708 -0.06578 0.11393 -0.19736
141 3S -1.20199 0.69397 -0.72854 1.26187 0.09133
142 4S 0.10737 -0.06199 -0.01090 0.01889 -0.00113
143 5PX -0.00149 -0.00029 0.00475 -0.00288 0.00207
144 5PY -0.00029 -0.00183 0.00260 0.00475 -0.00120
145 5PZ 0.00060 -0.00035 -0.00209 0.00363 0.00784
146 6PX 0.13340 -0.07976 -0.09486 0.00739 0.00139
147 6PY -0.07976 0.04130 -0.10215 -0.09486 -0.00080
148 6PZ 0.08944 -0.05164 0.07958 -0.13783 -0.09004
149 7PX 1.27340 -1.14891 -1.70999 0.18124 0.39394
150 7PY -1.14891 -0.05325 -1.79328 -1.70999 -0.22744
151 7PZ 1.35658 -0.78322 1.18516 -2.05276 -1.12720
152 8D 0 0.00127 -0.00074 0.00034 -0.00058 -0.00500
153 8D+1 -0.00312 0.00078 -0.00127 0.00222 -0.00124
154 8D-1 0.00078 -0.00222 0.00075 -0.00127 0.00072
155 8D+2 -0.00167 0.00161 0.00482 0.00132 0.00133
156 8D-2 0.00354 -0.00167 0.00132 0.00330 -0.00230
157 9D 0 0.00285 -0.00165 -0.09013 0.15611 0.07812
158 9D+1 -0.10460 0.09602 -0.02960 0.07640 0.09982
159 9D-1 0.09602 0.00628 0.04223 -0.02960 -0.05763
160 9D+2 -0.04619 0.01789 0.14770 0.04520 -0.01145
161 9D-2 0.07123 -0.04619 0.04520 0.09551 0.01984
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163 2S 0.00000 0.09415 -0.13156 0.00000 -0.19736
164 3S 0.00000 1.38794 -1.45709 0.00000 0.09133
165 4S 0.00000 -0.12398 -0.02181 0.00000 -0.00113
166 5PX -0.00199 0.00000 0.00000 0.00534 0.00000
167 5PY 0.00000 -0.00132 -0.00563 0.00000 -0.00240
168 5PZ 0.00000 0.00069 0.00419 0.00000 -0.00784
169 6PX -0.00475 0.00000 0.00000 -0.15692 0.00000
170 6PY 0.00000 0.17945 0.06216 0.00000 -0.00160
171 6PZ 0.00000 0.10328 -0.15915 0.00000 0.09004
172 7PX -0.71657 0.00000 0.00000 -2.78054 0.00000
173 7PY 0.00000 1.93672 1.16851 0.00000 -0.45489
174 7PZ 0.00000 1.56645 -2.37032 0.00000 1.12720
175 8D 0 0.00000 -0.00147 0.00067 0.00000 -0.00500
176 8D+1 0.00177 0.00000 0.00000 -0.00001 0.00000
177 8D-1 0.00000 0.00358 -0.00295 0.00000 -0.00143
178 8D+2 0.00000 -0.00450 -0.00254 0.00000 -0.00265
179 8D-2 -0.00064 0.00000 0.00000 -0.00558 0.00000
180 9D 0 0.00000 -0.00329 -0.18026 0.00000 0.07812
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184 9D-2 0.00878 0.00000 0.00000 -0.17380 0.00000
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186 2S 0.08154 -0.04708 0.06578 -0.11393 -0.19736
187 3S 1.20199 -0.69397 0.72854 -1.26187 0.09133
188 4S -0.10737 0.06199 0.01090 -0.01889 -0.00113
189 5PX -0.00149 -0.00029 0.00475 -0.00288 -0.00207
190 5PY -0.00029 -0.00183 0.00260 0.00475 0.00120
191 5PZ 0.00060 -0.00035 -0.00209 0.00363 -0.00784
192 6PX 0.13340 -0.07976 -0.09486 0.00739 -0.00139
193 6PY -0.07976 0.04130 -0.10215 -0.09486 0.00080
194 6PZ 0.08944 -0.05164 0.07958 -0.13783 0.09004
195 7PX 1.27340 -1.14891 -1.70999 0.18124 -0.39394
196 7PY -1.14891 -0.05325 -1.79328 -1.70999 0.22744
197 7PZ 1.35658 -0.78322 1.18516 -2.05276 1.12720
198 8D 0 -0.00127 0.00074 -0.00034 0.00058 -0.00500
199 8D+1 0.00312 -0.00078 0.00127 -0.00222 -0.00124
200 8D-1 -0.00078 0.00222 -0.00075 0.00127 0.00072
201 8D+2 0.00167 -0.00161 -0.00482 -0.00132 0.00133
202 8D-2 -0.00354 0.00167 -0.00132 -0.00330 -0.00230
203 9D 0 -0.00285 0.00165 0.09013 -0.15611 0.07812
204 9D+1 0.10460 -0.09602 0.02960 -0.07640 0.09982
205 9D-1 -0.09602 -0.00628 -0.04223 0.02960 -0.05763
206 9D+2 0.04619 -0.01789 -0.14770 -0.04520 -0.01145
207 9D-2 -0.07123 0.04619 -0.04520 -0.09551 0.01984
208 8 H 1S 0.02737 0.01580 -0.00146 -0.00253 0.02057
209 2S -0.08154 -0.04708 0.06578 0.11393 -0.19736
210 3S -1.20199 -0.69397 0.72854 1.26187 0.09133
211 4S 0.10737 0.06199 0.01090 0.01889 -0.00113
212 5PX -0.00149 0.00029 -0.00475 -0.00288 0.00207
213 5PY 0.00029 -0.00183 0.00260 -0.00475 0.00120
214 5PZ -0.00060 -0.00035 -0.00209 -0.00363 -0.00784
215 6PX 0.13340 0.07976 0.09486 0.00739 0.00139
216 6PY 0.07976 0.04130 -0.10215 0.09486 0.00080
217 6PZ -0.08944 -0.05164 0.07958 0.13783 0.09004
218 7PX 1.27340 1.14891 1.70999 0.18124 0.39394
219 7PY 1.14891 -0.05325 -1.79328 1.70999 0.22744
220 7PZ -1.35658 -0.78322 1.18516 2.05276 1.12720
221 8D 0 0.00127 0.00074 -0.00034 -0.00058 -0.00500
222 8D+1 0.00312 0.00078 -0.00127 -0.00222 0.00124
223 8D-1 0.00078 0.00222 -0.00075 -0.00127 0.00072
224 8D+2 -0.00167 -0.00161 -0.00482 0.00132 0.00133
225 8D-2 -0.00354 -0.00167 0.00132 -0.00330 0.00230
226 9D 0 0.00285 0.00165 0.09013 0.15611 0.07812
227 9D+1 0.10460 0.09602 -0.02960 -0.07640 -0.09982
228 9D-1 0.09602 -0.00628 -0.04223 -0.02960 -0.05763
229 9D+2 -0.04619 -0.01789 -0.14770 0.04520 -0.01145
230 9D-2 -0.07123 -0.04619 0.04520 -0.09551 -0.01984
31 32 33 34 35
(A2U)--V (EG)--V (EG)--V (A2U)--V (A1U)--V
Eigenvalues -- 0.31167 0.32589 0.32589 0.32833 0.33260
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4 4S 2.72809 0.00000 0.00000 -8.34561 0.00000
5 5S 16.44935 0.00000 0.00000 10.43980 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.17669
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48 2S 0.11786 0.00000 0.00000 -0.08016 0.00000
49 3S 0.07713 0.00000 0.00000 -0.03642 0.00000
50 4S -2.72809 0.00000 0.00000 8.34561 0.00000
51 5S -16.44935 0.00000 0.00000 -10.43980 0.00000
52 6PX 0.00000 0.00000 -0.06122 0.00000 0.00000
53 6PY 0.00000 -0.06122 0.00000 0.00000 0.00000
54 6PZ 0.07252 0.00000 0.00000 -0.01773 0.00000
55 7PX 0.00000 0.00000 0.30551 0.00000 0.00000
56 7PY 0.00000 0.30551 0.00000 0.00000 0.00000
57 7PZ -0.07748 0.00000 0.00000 -0.15978 0.00000
58 8PX 0.00000 0.00000 -1.33789 0.00000 0.00000
59 8PY 0.00000 -1.33789 0.00000 0.00000 0.00000
60 8PZ -6.81127 0.00000 0.00000 6.03440 0.00000
61 9PX 0.00000 0.00000 -4.46949 0.00000 0.00000
62 9PY 0.00000 -4.46949 0.00000 0.00000 0.00000
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230 9D-2 0.15450 0.06098 0.04914 -0.10848 0.09794
41 42 43 44 45
(A2G)--V (A1G)--V (A2U)--V (EU)--V (EU)--V
Eigenvalues -- 0.40466 0.41340 0.42678 0.44234 0.44234
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222 8D+1 0.00236 0.00392 -0.01156 0.00655 -0.00018
223 8D-1 -0.00409 0.00226 -0.00668 0.00018 -0.00634
224 8D+2 0.00467 -0.00487 0.00563 -0.00315 0.00239
225 8D-2 -0.00270 -0.00844 0.00975 -0.00602 0.00315
226 9D 0 0.00000 0.09319 -0.05165 -0.03882 0.02241
227 9D+1 0.07460 0.09497 0.09852 0.16600 -0.15001
228 9D-1 -0.12920 0.05483 0.05688 0.15001 0.00721
229 9D+2 -0.28399 -0.05619 0.04208 -0.08304 0.00545
230 9D-2 0.16396 -0.09732 0.07288 -0.10135 0.08304
46 47 48 49 50
(EG)--V (EG)--V (A1G)--V (EG)--V (EG)--V
Eigenvalues -- 0.44860 0.44860 0.45476 0.47198 0.47198
1 1 C 1S 0.00000 0.00000 0.00147 0.00000 0.00000
2 2S 0.00000 0.00000 -0.00193 0.00000 0.00000
3 3S 0.00000 0.00000 -0.03881 0.00000 0.00000
4 4S 0.00000 0.00000 6.52787 0.00000 0.00000
5 5S 0.00000 0.00000 1.30283 0.00000 0.00000
6 6PX 0.07993 0.00000 0.00000 -0.01928 0.00000
7 6PY 0.00000 0.07993 0.00000 0.00000 0.01928
8 6PZ 0.00000 0.00000 0.01227 0.00000 0.00000
9 7PX 0.42506 0.00000 0.00000 0.22658 0.00000
10 7PY 0.00000 0.42506 0.00000 0.00000 -0.22658
11 7PZ 0.00000 0.00000 -0.24365 0.00000 0.00000
12 8PX 4.56969 0.00000 0.00000 11.30068 0.00000
13 8PY 0.00000 4.56969 0.00000 0.00000 -11.30068
14 8PZ 0.00000 0.00000 -1.03278 0.00000 0.00000
15 9PX 2.26729 0.00000 0.00000 -2.11600 0.00000
16 9PY 0.00000 2.26729 0.00000 0.00000 2.11600
17 9PZ 0.00000 0.00000 -0.24642 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.01902 0.00000 0.00000
19 10D+1 0.01008 0.00000 0.00000 0.01031 0.00000
20 10D-1 0.00000 0.01008 0.00000 0.00000 -0.01031
21 10D+2 0.00000 -0.00524 0.00000 0.00000 0.00100
22 10D-2 -0.00524 0.00000 0.00000 -0.00100 0.00000
23 11D 0 0.00000 0.00000 -0.35665 0.00000 0.00000
24 11D+1 0.04592 0.00000 0.00000 0.13785 0.00000
25 11D-1 0.00000 0.04592 0.00000 0.00000 -0.13785
26 11D+2 0.00000 0.11852 0.00000 0.00000 0.85523
27 11D-2 0.11852 0.00000 0.00000 -0.85523 0.00000
28 12D 0 0.00000 0.00000 -5.54454 0.00000 0.00000
29 12D+1 -2.65994 0.00000 0.00000 -8.18192 0.00000
30 12D-1 0.00000 -2.65994 0.00000 0.00000 8.18192
31 12D+2 0.00000 1.88610 0.00000 0.00000 6.70998
32 12D-2 1.88610 0.00000 0.00000 -6.70998 0.00000
33 13F 0 0.00000 0.00000 -0.00811 0.00000 0.00000
34 13F+1 -0.00636 0.00000 0.00000 -0.02668 0.00000
35 13F-1 0.00000 -0.00636 0.00000 0.00000 0.02668
36 13F+2 0.00000 -0.00375 0.00000 0.00000 0.01534
37 13F-2 -0.00375 0.00000 0.00000 -0.01534 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 -0.01766 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.01790 0.00000 0.00000
41 14F+1 0.06982 0.00000 0.00000 0.31455 0.00000
42 14F-1 0.00000 0.06982 0.00000 0.00000 -0.31455
43 14F+2 0.00000 0.03095 0.00000 0.00000 0.40508
44 14F-2 0.03095 0.00000 0.00000 -0.40508 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 -0.05551 0.00000 0.00000
47 2 C 1S 0.00000 0.00000 0.00147 0.00000 0.00000
48 2S 0.00000 0.00000 -0.00193 0.00000 0.00000
49 3S 0.00000 0.00000 -0.03881 0.00000 0.00000
50 4S 0.00000 0.00000 6.52787 0.00000 0.00000
51 5S 0.00000 0.00000 1.30283 0.00000 0.00000
52 6PX -0.07993 0.00000 0.00000 0.01928 0.00000
53 6PY 0.00000 -0.07993 0.00000 0.00000 -0.01928
54 6PZ 0.00000 0.00000 -0.01227 0.00000 0.00000
55 7PX -0.42506 0.00000 0.00000 -0.22658 0.00000
56 7PY 0.00000 -0.42506 0.00000 0.00000 0.22658
57 7PZ 0.00000 0.00000 0.24365 0.00000 0.00000
58 8PX -4.56969 0.00000 0.00000 -11.30068 0.00000
59 8PY 0.00000 -4.56969 0.00000 0.00000 11.30068
60 8PZ 0.00000 0.00000 1.03278 0.00000 0.00000
61 9PX -2.26729 0.00000 0.00000 2.11600 0.00000
62 9PY 0.00000 -2.26729 0.00000 0.00000 -2.11600
63 9PZ 0.00000 0.00000 0.24642 0.00000 0.00000
64 10D 0 0.00000 0.00000 0.01902 0.00000 0.00000
65 10D+1 0.01008 0.00000 0.00000 0.01031 0.00000
66 10D-1 0.00000 0.01008 0.00000 0.00000 -0.01031
67 10D+2 0.00000 -0.00524 0.00000 0.00000 0.00100
68 10D-2 -0.00524 0.00000 0.00000 -0.00100 0.00000
69 11D 0 0.00000 0.00000 -0.35665 0.00000 0.00000
70 11D+1 0.04592 0.00000 0.00000 0.13785 0.00000
71 11D-1 0.00000 0.04592 0.00000 0.00000 -0.13785
72 11D+2 0.00000 0.11852 0.00000 0.00000 0.85523
73 11D-2 0.11852 0.00000 0.00000 -0.85523 0.00000
74 12D 0 0.00000 0.00000 -5.54454 0.00000 0.00000
75 12D+1 -2.65994 0.00000 0.00000 -8.18192 0.00000
76 12D-1 0.00000 -2.65994 0.00000 0.00000 8.18192
77 12D+2 0.00000 1.88610 0.00000 0.00000 6.70998
78 12D-2 1.88610 0.00000 0.00000 -6.70998 0.00000
79 13F 0 0.00000 0.00000 0.00811 0.00000 0.00000
80 13F+1 0.00636 0.00000 0.00000 0.02668 0.00000
81 13F-1 0.00000 0.00636 0.00000 0.00000 -0.02668
82 13F+2 0.00000 0.00375 0.00000 0.00000 -0.01534
83 13F-2 0.00375 0.00000 0.00000 0.01534 0.00000
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
85 13F-3 0.00000 0.00000 0.01766 0.00000 0.00000
86 14F 0 0.00000 0.00000 -0.01790 0.00000 0.00000
87 14F+1 -0.06982 0.00000 0.00000 -0.31455 0.00000
88 14F-1 0.00000 -0.06982 0.00000 0.00000 0.31455
89 14F+2 0.00000 -0.03095 0.00000 0.00000 -0.40508
90 14F-2 -0.03095 0.00000 0.00000 0.40508 0.00000
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
92 14F-3 0.00000 0.00000 0.05551 0.00000 0.00000
93 3 H 1S 0.00000 0.00006 0.00821 0.00000 -0.04491
94 2S 0.00000 -0.13616 -0.35942 0.00000 1.67060
95 3S 0.00000 -1.32357 -2.32741 0.00000 13.67647
96 4S 0.00000 -2.49220 -0.06918 0.00000 -1.48215
97 5PX 0.01116 0.00000 0.00000 -0.01251 0.00000
98 5PY 0.00000 -0.01587 0.00569 0.00000 -0.00750
99 5PZ 0.00000 -0.00364 0.00222 0.00000 -0.00258
100 6PX -0.11333 0.00000 0.00000 0.27921 0.00000
101 6PY 0.00000 0.20236 0.03399 0.00000 -0.45682
102 6PZ 0.00000 0.04268 0.09323 0.00000 -0.06876
103 7PX -1.55842 0.00000 0.00000 6.72095 0.00000
104 7PY 0.00000 1.97661 -1.31545 0.00000 -2.71532
105 7PZ 0.00000 0.99243 2.29650 0.00000 -5.27243
106 8D 0 0.00000 -0.00277 -0.00848 0.00000 0.00294
107 8D+1 -0.01162 0.00000 0.00000 -0.00645 0.00000
108 8D-1 0.00000 -0.00251 -0.00236 0.00000 0.01111
109 8D+2 0.00000 0.00873 0.00736 0.00000 -0.01164
110 8D-2 0.00516 0.00000 0.00000 -0.00725 0.00000
111 9D 0 0.00000 0.16254 0.03220 0.00000 -0.05325
112 9D+1 0.21062 0.00000 0.00000 -0.08097 0.00000
113 9D-1 0.00000 -0.10416 -0.13397 0.00000 -0.14996
114 9D+2 0.00000 0.12857 -0.20001 0.00000 -0.08851
115 9D-2 0.10478 0.00000 0.00000 -0.35560 0.00000
116 4 H 1S -0.00005 -0.00003 0.00821 -0.03889 0.02246
117 2S 0.11791 0.06808 -0.35942 1.44678 -0.83530
118 3S 1.14625 0.66179 -2.32741 11.84417 -6.83823
119 4S 2.15831 1.24610 -0.06918 -1.28358 0.74107
120 5PX -0.00911 -0.01170 -0.00493 0.00250 -0.00867
121 5PY -0.01170 0.00440 -0.00285 0.00867 0.00751
122 5PZ 0.00316 0.00182 0.00222 -0.00224 0.00129
123 6PX 0.12344 0.13670 -0.02944 0.41242 -0.07691
124 6PY 0.13670 -0.03441 -0.01700 0.07691 -0.32361
125 6PZ -0.03696 -0.02134 0.09323 -0.05955 0.03438
126 7PX 1.09286 1.53071 1.13921 3.71673 1.73449
127 7PY 1.53071 -0.67466 0.65773 -1.73449 -5.71954
128 7PZ -0.85947 -0.49621 2.29650 -4.56606 2.63622
129 8D 0 0.00240 0.00139 -0.00848 0.00255 -0.00147
130 8D+1 -0.00479 0.00395 0.00204 -0.00995 0.00202
131 8D-1 0.00395 -0.00934 0.00118 -0.00202 0.00762
132 8D+2 0.00155 0.00606 -0.00368 0.00818 0.00253
133 8D-2 0.00784 0.00155 -0.00637 0.00692 -0.00818
134 9D 0 -0.14076 -0.08127 0.03220 -0.04612 0.02663
135 9D+1 -0.02547 -0.13630 0.11602 0.09222 -0.10000
136 9D-1 -0.13630 0.13192 0.06698 0.10000 0.02324
137 9D+2 0.01030 0.11072 0.10001 0.19231 0.24457
138 9D-2 0.12262 0.01030 0.17322 -0.02251 -0.19231
139 5 H 1S 0.00005 -0.00003 0.00821 0.03889 0.02246
140 2S -0.11791 0.06808 -0.35942 -1.44678 -0.83530
141 3S -1.14625 0.66179 -2.32741 -11.84417 -6.83823
142 4S -2.15831 1.24610 -0.06918 1.28358 0.74107
143 5PX -0.00911 0.01170 0.00493 0.00250 0.00867
144 5PY 0.01170 0.00440 -0.00285 -0.00867 0.00751
145 5PZ -0.00316 0.00182 0.00222 0.00224 0.00129
146 6PX 0.12344 -0.13670 0.02944 0.41242 0.07691
147 6PY -0.13670 -0.03441 -0.01700 -0.07691 -0.32361
148 6PZ 0.03696 -0.02134 0.09323 0.05955 0.03438
149 7PX 1.09286 -1.53071 -1.13921 3.71673 -1.73449
150 7PY -1.53071 -0.67466 0.65773 1.73449 -5.71954
151 7PZ 0.85947 -0.49621 2.29650 4.56606 2.63622
152 8D 0 -0.00240 0.00139 -0.00848 -0.00255 -0.00147
153 8D+1 -0.00479 -0.00395 -0.00204 -0.00995 -0.00202
154 8D-1 -0.00395 -0.00934 0.00118 0.00202 0.00762
155 8D+2 -0.00155 0.00606 -0.00368 -0.00818 0.00253
156 8D-2 0.00784 -0.00155 0.00637 0.00692 0.00818
157 9D 0 0.14076 -0.08127 0.03220 0.04612 0.02663
158 9D+1 -0.02547 0.13630 -0.11602 0.09222 0.10000
159 9D-1 0.13630 0.13192 0.06698 -0.10000 0.02324
160 9D+2 -0.01030 0.11072 0.10001 -0.19231 0.24457
161 9D-2 0.12262 -0.01030 -0.17322 -0.02251 0.19231
162 6 H 1S 0.00000 0.00006 0.00821 0.00000 -0.04491
163 2S 0.00000 -0.13616 -0.35942 0.00000 1.67060
164 3S 0.00000 -1.32357 -2.32741 0.00000 13.67647
165 4S 0.00000 -2.49220 -0.06918 0.00000 -1.48215
166 5PX -0.01116 0.00000 0.00000 0.01251 0.00000
167 5PY 0.00000 0.01587 -0.00569 0.00000 0.00750
168 5PZ 0.00000 0.00364 -0.00222 0.00000 0.00258
169 6PX 0.11333 0.00000 0.00000 -0.27921 0.00000
170 6PY 0.00000 -0.20236 -0.03399 0.00000 0.45682
171 6PZ 0.00000 -0.04268 -0.09323 0.00000 0.06876
172 7PX 1.55842 0.00000 0.00000 -6.72095 0.00000
173 7PY 0.00000 -1.97661 1.31545 0.00000 2.71532
174 7PZ 0.00000 -0.99243 -2.29650 0.00000 5.27243
175 8D 0 0.00000 -0.00277 -0.00848 0.00000 0.00294
176 8D+1 -0.01162 0.00000 0.00000 -0.00645 0.00000
177 8D-1 0.00000 -0.00251 -0.00236 0.00000 0.01111
178 8D+2 0.00000 0.00873 0.00736 0.00000 -0.01164
179 8D-2 0.00516 0.00000 0.00000 -0.00725 0.00000
180 9D 0 0.00000 0.16254 0.03220 0.00000 -0.05325
181 9D+1 0.21062 0.00000 0.00000 -0.08097 0.00000
182 9D-1 0.00000 -0.10416 -0.13397 0.00000 -0.14996
183 9D+2 0.00000 0.12857 -0.20001 0.00000 -0.08851
184 9D-2 0.10478 0.00000 0.00000 -0.35560 0.00000
185 7 H 1S 0.00005 -0.00003 0.00821 0.03889 0.02246
186 2S -0.11791 0.06808 -0.35942 -1.44678 -0.83530
187 3S -1.14625 0.66179 -2.32741 -11.84417 -6.83823
188 4S -2.15831 1.24610 -0.06918 1.28358 0.74107
189 5PX 0.00911 -0.01170 -0.00493 -0.00250 -0.00867
190 5PY -0.01170 -0.00440 0.00285 0.00867 -0.00751
191 5PZ 0.00316 -0.00182 -0.00222 -0.00224 -0.00129
192 6PX -0.12344 0.13670 -0.02944 -0.41242 -0.07691
193 6PY 0.13670 0.03441 0.01700 0.07691 0.32361
194 6PZ -0.03696 0.02134 -0.09323 -0.05955 -0.03438
195 7PX -1.09286 1.53071 1.13921 -3.71673 1.73449
196 7PY 1.53071 0.67466 -0.65773 -1.73449 5.71954
197 7PZ -0.85947 0.49621 -2.29650 -4.56606 -2.63622
198 8D 0 -0.00240 0.00139 -0.00848 -0.00255 -0.00147
199 8D+1 -0.00479 -0.00395 -0.00204 -0.00995 -0.00202
200 8D-1 -0.00395 -0.00934 0.00118 0.00202 0.00762
201 8D+2 -0.00155 0.00606 -0.00368 -0.00818 0.00253
202 8D-2 0.00784 -0.00155 0.00637 0.00692 0.00818
203 9D 0 0.14076 -0.08127 0.03220 0.04612 0.02663
204 9D+1 -0.02547 0.13630 -0.11602 0.09222 0.10000
205 9D-1 0.13630 0.13192 0.06698 -0.10000 0.02324
206 9D+2 -0.01030 0.11072 0.10001 -0.19231 0.24457
207 9D-2 0.12262 -0.01030 -0.17322 -0.02251 0.19231
208 8 H 1S -0.00005 -0.00003 0.00821 -0.03889 0.02246
209 2S 0.11791 0.06808 -0.35942 1.44678 -0.83530
210 3S 1.14625 0.66179 -2.32741 11.84417 -6.83823
211 4S 2.15831 1.24610 -0.06918 -1.28358 0.74107
212 5PX 0.00911 0.01170 0.00493 -0.00250 0.00867
213 5PY 0.01170 -0.00440 0.00285 -0.00867 -0.00751
214 5PZ -0.00316 -0.00182 -0.00222 0.00224 -0.00129
215 6PX -0.12344 -0.13670 0.02944 -0.41242 0.07691
216 6PY -0.13670 0.03441 0.01700 -0.07691 0.32361
217 6PZ 0.03696 0.02134 -0.09323 0.05955 -0.03438
218 7PX -1.09286 -1.53071 -1.13921 -3.71673 -1.73449
219 7PY -1.53071 0.67466 -0.65773 1.73449 5.71954
220 7PZ 0.85947 0.49621 -2.29650 4.56606 -2.63622
221 8D 0 0.00240 0.00139 -0.00848 0.00255 -0.00147
222 8D+1 -0.00479 0.00395 0.00204 -0.00995 0.00202
223 8D-1 0.00395 -0.00934 0.00118 -0.00202 0.00762
224 8D+2 0.00155 0.00606 -0.00368 0.00818 0.00253
225 8D-2 0.00784 0.00155 -0.00637 0.00692 -0.00818
226 9D 0 -0.14076 -0.08127 0.03220 -0.04612 0.02663
227 9D+1 -0.02547 -0.13630 0.11602 0.09222 -0.10000
228 9D-1 -0.13630 0.13192 0.06698 0.10000 0.02324
229 9D+2 0.01030 0.11072 0.10001 0.19231 0.24457
230 9D-2 0.12262 0.01030 0.17322 -0.02251 -0.19231
51 52 53 54 55
(EG)--V (EG)--V (A2U)--V (EU)--V (EU)--V
Eigenvalues -- 0.49627 0.49627 0.50403 0.51700 0.51700
1 1 C 1S 0.00000 0.00000 0.01153 0.00000 0.00000
2 2S 0.00000 0.00000 -0.10473 0.00000 0.00000
3 3S 0.00000 0.00000 -0.02624 0.00000 0.00000
4 4S 0.00000 0.00000 -12.66215 0.00000 0.00000
5 5S 0.00000 0.00000 15.59719 0.00000 0.00000
6 6PX 0.08368 0.00000 0.00000 0.00000 0.01661
7 6PY 0.00000 -0.08368 0.00000 -0.01661 0.00000
8 6PZ 0.00000 0.00000 -0.02421 0.00000 0.00000
9 7PX 0.64692 0.00000 0.00000 0.00000 0.87603
10 7PY 0.00000 -0.64692 0.00000 -0.87603 0.00000
11 7PZ 0.00000 0.00000 -0.66098 0.00000 0.00000
12 8PX 13.58792 0.00000 0.00000 0.00000 10.13604
13 8PY 0.00000 -13.58792 0.00000 -10.13604 0.00000
14 8PZ 0.00000 0.00000 -3.98618 0.00000 0.00000
15 9PX 0.92985 0.00000 0.00000 0.00000 -1.26881
16 9PY 0.00000 -0.92985 0.00000 1.26881 0.00000
17 9PZ 0.00000 0.00000 -2.61964 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.01668 0.00000 0.00000
19 10D+1 0.00736 0.00000 0.00000 0.00000 0.00392
20 10D-1 0.00000 -0.00736 0.00000 -0.00392 0.00000
21 10D+2 0.00000 -0.01002 0.00000 0.00782 0.00000
22 10D-2 0.01002 0.00000 0.00000 0.00000 -0.00782
23 11D 0 0.00000 0.00000 1.13800 0.00000 0.00000
24 11D+1 0.52573 0.00000 0.00000 0.00000 0.62337
25 11D-1 0.00000 -0.52573 0.00000 -0.62337 0.00000
26 11D+2 0.00000 0.58463 0.00000 0.82791 0.00000
27 11D-2 -0.58463 0.00000 0.00000 0.00000 -0.82791
28 12D 0 0.00000 0.00000 4.42688 0.00000 0.00000
29 12D+1 7.03092 0.00000 0.00000 0.00000 3.67620
30 12D-1 0.00000 -7.03092 0.00000 -3.67620 0.00000
31 12D+2 0.00000 4.70028 0.00000 5.87759 0.00000
32 12D-2 -4.70028 0.00000 0.00000 0.00000 -5.87759
33 13F 0 0.00000 0.00000 -0.01407 0.00000 0.00000
34 13F+1 -0.00892 0.00000 0.00000 0.00000 0.00369
35 13F-1 0.00000 0.00892 0.00000 -0.00369 0.00000
36 13F+2 0.00000 0.02853 0.00000 0.02918 0.00000
37 13F-2 -0.02853 0.00000 0.00000 0.00000 -0.02918
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.02448 0.00000 0.00000
40 14F 0 0.00000 0.00000 -0.16887 0.00000 0.00000
41 14F+1 -0.05438 0.00000 0.00000 0.00000 0.00713
42 14F-1 0.00000 0.05438 0.00000 -0.00713 0.00000
43 14F+2 0.00000 0.15072 0.00000 0.39108 0.00000
44 14F-2 -0.15072 0.00000 0.00000 0.00000 -0.39108
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.35123 0.00000 0.00000
47 2 C 1S 0.00000 0.00000 -0.01153 0.00000 0.00000
48 2S 0.00000 0.00000 0.10473 0.00000 0.00000
49 3S 0.00000 0.00000 0.02624 0.00000 0.00000
50 4S 0.00000 0.00000 12.66215 0.00000 0.00000
51 5S 0.00000 0.00000 -15.59719 0.00000 0.00000
52 6PX -0.08368 0.00000 0.00000 0.00000 0.01661
53 6PY 0.00000 0.08368 0.00000 -0.01661 0.00000
54 6PZ 0.00000 0.00000 -0.02421 0.00000 0.00000
55 7PX -0.64692 0.00000 0.00000 0.00000 0.87603
56 7PY 0.00000 0.64692 0.00000 -0.87603 0.00000
57 7PZ 0.00000 0.00000 -0.66098 0.00000 0.00000
58 8PX -13.58792 0.00000 0.00000 0.00000 10.13604
59 8PY 0.00000 13.58792 0.00000 -10.13604 0.00000
60 8PZ 0.00000 0.00000 -3.98618 0.00000 0.00000
61 9PX -0.92985 0.00000 0.00000 0.00000 -1.26881
62 9PY 0.00000 0.92985 0.00000 1.26881 0.00000
63 9PZ 0.00000 0.00000 -2.61964 0.00000 0.00000
64 10D 0 0.00000 0.00000 0.01668 0.00000 0.00000
65 10D+1 0.00736 0.00000 0.00000 0.00000 -0.00392
66 10D-1 0.00000 -0.00736 0.00000 0.00392 0.00000
67 10D+2 0.00000 -0.01002 0.00000 -0.00782 0.00000
68 10D-2 0.01002 0.00000 0.00000 0.00000 0.00782
69 11D 0 0.00000 0.00000 -1.13800 0.00000 0.00000
70 11D+1 0.52573 0.00000 0.00000 0.00000 -0.62337
71 11D-1 0.00000 -0.52573 0.00000 0.62337 0.00000
72 11D+2 0.00000 0.58463 0.00000 -0.82791 0.00000
73 11D-2 -0.58463 0.00000 0.00000 0.00000 0.82791
74 12D 0 0.00000 0.00000 -4.42688 0.00000 0.00000
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61 62 63 64 65
(EU)--V (EG)--V (EG)--V (A1G)--V (A2U)--V
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230 9D-2 0.25489 -0.12076 0.26619 0.08560 -0.26517
66 67 68 69 70
(EU)--V (EU)--V (EG)--V (EG)--V (A1U)--V
Eigenvalues -- 0.85012 0.85012 0.86675 0.86675 0.87508
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(A2U)--V (A2G)--V (EG)--V (EG)--V (A1G)--V
Eigenvalues -- 0.90692 0.92846 0.95446 0.95446 0.95738
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215 6PX -0.58400 0.61298 0.08945 0.71130 0.14565
216 6PY -0.33717 0.08945 0.50969 0.14565 0.54311
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219 7PY -0.64127 1.56394 -0.19539 -1.52950 2.04781
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223 8D-1 -0.01586 0.00546 -0.00219 -0.00643 0.02635
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230 9D-2 0.45068 0.18744 -0.41510 -0.27716 -0.41198
81 82 83 84 85
(A1U)--V (A1G)--V (EU)--V (EU)--V (EU)--V
Eigenvalues -- 1.01391 1.04187 1.08679 1.08679 1.09992
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119 4S 0.00000 0.04476 0.16159 -0.27988 0.24168
120 5PX -0.01126 0.00284 0.00940 -0.00946 -0.00372
121 5PY 0.01951 0.00164 -0.00140 -0.00940 0.01346
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86 87 88 89 90
(EU)--V (A2U)--V (EG)--V (EG)--V (EU)--V
Eigenvalues -- 1.09992 1.11045 1.14533 1.14533 1.14890
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179 8D-2 0.00000 0.00000 0.00409 -0.02410 0.00000
180 9D 0 0.12425 0.22508 0.00000 0.00000 0.53432
181 9D+1 0.00000 0.00000 0.21015 -1.05377 0.00000
182 9D-1 0.10154 -1.08433 0.00000 0.00000 -0.03719
183 9D+2 -0.62868 -0.41527 0.00000 0.00000 0.48269
184 9D-2 0.00000 0.00000 0.78343 0.21134 0.00000
185 7 H 1S 0.02023 -0.00174 -0.00302 0.00000 -0.01569
186 2S 0.81139 0.26442 0.45799 0.00000 3.86568
187 3S 3.83636 -3.37918 -5.85292 0.00000 5.26043
188 4S -0.15402 -0.34326 -0.59455 0.00000 -0.27871
189 5PX 0.01395 0.00782 -0.00525 -0.01012 0.03931
190 5PY 0.01237 0.01428 -0.00782 -0.01753 -0.02270
191 5PZ -0.00541 -0.01057 -0.01831 0.00000 0.00770
192 6PX -0.10139 -0.09641 0.30048 0.34090 1.07935
193 6PY -0.56414 -0.41180 0.09641 0.59046 -0.62316
194 6PZ 0.31885 0.28822 0.49921 0.00000 0.87740
195 7PX -0.20498 -0.58387 -0.51835 0.14181 0.53595
196 7PY -2.14286 -0.15585 0.58387 0.24563 -0.30943
197 7PZ 0.50766 0.17854 0.30923 0.00000 1.08449
198 8D 0 0.00864 0.01370 0.02374 0.00000 -0.02964
199 8D+1 0.00687 -0.00055 -0.00829 -0.00822 0.06495
200 8D-1 -0.00599 0.00765 0.00055 -0.01423 -0.03750
201 8D+2 0.00312 0.00490 0.01558 0.02087 0.04331
202 8D-2 -0.01425 -0.01558 -0.02289 0.01205 -0.07501
203 9D 0 -0.06213 -0.11254 -0.19493 0.00000 0.53432
204 9D+1 -0.19804 0.37853 0.86578 0.52688 -0.03221
205 9D-1 -0.24147 -0.42869 -0.37853 0.91259 0.01859
206 9D+2 -1.05596 -0.69139 0.15942 -0.18303 -0.24135
207 9D-2 -0.24669 -0.15942 0.50731 -0.10567 0.41802
208 8 H 1S 0.02023 -0.00174 0.00302 0.00000 -0.01569
209 2S 0.81139 0.26442 -0.45799 0.00000 3.86568
210 3S 3.83636 -3.37918 5.85292 0.00000 5.26043
211 4S -0.15402 -0.34326 0.59455 0.00000 -0.27871
212 5PX -0.01395 -0.00782 -0.00525 -0.01012 -0.03931
213 5PY 0.01237 0.01428 0.00782 0.01753 -0.02270
214 5PZ -0.00541 -0.01057 0.01831 0.00000 0.00770
215 6PX 0.10139 0.09641 0.30048 0.34090 -1.07935
216 6PY -0.56414 -0.41180 -0.09641 -0.59046 -0.62316
217 6PZ 0.31885 0.28822 -0.49921 0.00000 0.87740
218 7PX 0.20498 0.58387 -0.51835 0.14181 -0.53595
219 7PY -2.14286 -0.15585 -0.58387 -0.24563 -0.30943
220 7PZ 0.50766 0.17854 -0.30923 0.00000 1.08449
221 8D 0 0.00864 0.01370 -0.02374 0.00000 -0.02964
222 8D+1 -0.00687 0.00055 -0.00829 -0.00822 -0.06495
223 8D-1 -0.00599 0.00765 -0.00055 0.01423 -0.03750
224 8D+2 0.00312 0.00490 -0.01558 -0.02087 0.04331
225 8D-2 0.01425 0.01558 -0.02289 0.01205 0.07501
226 9D 0 -0.06213 -0.11254 0.19493 0.00000 0.53432
227 9D+1 0.19804 -0.37853 0.86578 0.52688 0.03221
228 9D-1 -0.24147 -0.42869 0.37853 -0.91259 0.01859
229 9D+2 -1.05596 -0.69139 -0.15942 0.18303 -0.24135
230 9D-2 0.24669 0.15942 0.50731 -0.10567 -0.41802
101 102 103 104 105
(EG)--V (EG)--V (EU)--V (EU)--V (A1G)--V
Eigenvalues -- 1.40410 1.40410 1.41303 1.41303 1.43578
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.01210
2 2S 0.00000 0.00000 0.00000 0.00000 -0.14285
3 3S 0.00000 0.00000 0.00000 0.00000 -0.34405
4 4S 0.00000 0.00000 0.00000 0.00000 12.42550
5 5S 0.00000 0.00000 0.00000 0.00000 3.13799
6 6PX 0.03029 0.00000 0.01132 0.00000 0.00000
7 6PY 0.00000 -0.03029 0.00000 0.01132 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.13389
9 7PX 0.69964 0.00000 0.75534 0.00000 0.00000
10 7PY 0.00000 -0.69964 0.00000 0.75534 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.44401
12 8PX 14.81452 0.00000 1.81970 0.00000 0.00000
13 8PY 0.00000 -14.81452 0.00000 1.81970 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 5.72001
15 9PX 1.11415 0.00000 -0.18983 0.00000 0.00000
16 9PY 0.00000 -1.11415 0.00000 -0.18983 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.62494
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.01002
19 10D+1 -0.06548 0.00000 0.04554 0.00000 0.00000
20 10D-1 0.00000 0.06548 0.00000 0.04554 0.00000
21 10D+2 0.00000 -0.01812 0.00000 0.00789 0.00000
22 10D-2 0.01812 0.00000 0.00789 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.95631
24 11D+1 2.34134 0.00000 -0.46874 0.00000 0.00000
25 11D-1 0.00000 -2.34134 0.00000 -0.46874 0.00000
26 11D+2 0.00000 2.13504 0.00000 -0.44694 0.00000
27 11D-2 -2.13504 0.00000 -0.44694 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 -0.72997
29 12D+1 1.02047 0.00000 5.75659 0.00000 0.00000
30 12D-1 0.00000 -1.02047 0.00000 5.75659 0.00000
31 12D+2 0.00000 1.44869 0.00000 0.98561 0.00000
32 12D-2 -1.44869 0.00000 0.98561 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 -0.09744
34 13F+1 -0.02184 0.00000 -0.01320 0.00000 0.00000
35 13F-1 0.00000 0.02184 0.00000 -0.01320 0.00000
36 13F+2 0.00000 0.05701 0.00000 -0.04624 0.00000
37 13F-2 -0.05701 0.00000 -0.04624 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 -0.09022
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.66045
41 14F+1 -1.14921 0.00000 -0.38539 0.00000 0.00000
42 14F-1 0.00000 1.14921 0.00000 -0.38539 0.00000
43 14F+2 0.00000 0.92459 0.00000 1.33991 0.00000
44 14F-2 -0.92459 0.00000 1.33991 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.67400
47 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.01210
48 2S 0.00000 0.00000 0.00000 0.00000 -0.14285
49 3S 0.00000 0.00000 0.00000 0.00000 -0.34405
50 4S 0.00000 0.00000 0.00000 0.00000 12.42550
51 5S 0.00000 0.00000 0.00000 0.00000 3.13799
52 6PX -0.03029 0.00000 0.01132 0.00000 0.00000
53 6PY 0.00000 0.03029 0.00000 0.01132 0.00000
54 6PZ 0.00000 0.00000 0.00000 0.00000 -0.13389
55 7PX -0.69964 0.00000 0.75534 0.00000 0.00000
56 7PY 0.00000 0.69964 0.00000 0.75534 0.00000
57 7PZ 0.00000 0.00000 0.00000 0.00000 -0.44401
58 8PX -14.81452 0.00000 1.81970 0.00000 0.00000
59 8PY 0.00000 14.81452 0.00000 1.81970 0.00000
60 8PZ 0.00000 0.00000 0.00000 0.00000 -5.72001
61 9PX -1.11415 0.00000 -0.18983 0.00000 0.00000
62 9PY 0.00000 1.11415 0.00000 -0.18983 0.00000
63 9PZ 0.00000 0.00000 0.00000 0.00000 -0.62494
64 10D 0 0.00000 0.00000 0.00000 0.00000 0.01002
65 10D+1 -0.06548 0.00000 -0.04554 0.00000 0.00000
66 10D-1 0.00000 0.06548 0.00000 -0.04554 0.00000
67 10D+2 0.00000 -0.01812 0.00000 -0.00789 0.00000
68 10D-2 0.01812 0.00000 -0.00789 0.00000 0.00000
69 11D 0 0.00000 0.00000 0.00000 0.00000 -0.95631
70 11D+1 2.34134 0.00000 0.46874 0.00000 0.00000
71 11D-1 0.00000 -2.34134 0.00000 0.46874 0.00000
72 11D+2 0.00000 2.13504 0.00000 0.44694 0.00000
73 11D-2 -2.13504 0.00000 0.44694 0.00000 0.00000
74 12D 0 0.00000 0.00000 0.00000 0.00000 -0.72997
75 12D+1 1.02047 0.00000 -5.75659 0.00000 0.00000
76 12D-1 0.00000 -1.02047 0.00000 -5.75659 0.00000
77 12D+2 0.00000 1.44869 0.00000 -0.98561 0.00000
78 12D-2 -1.44869 0.00000 -0.98561 0.00000 0.00000
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.09744
80 13F+1 0.02184 0.00000 -0.01320 0.00000 0.00000
81 13F-1 0.00000 -0.02184 0.00000 -0.01320 0.00000
82 13F+2 0.00000 -0.05701 0.00000 -0.04624 0.00000
83 13F-2 0.05701 0.00000 -0.04624 0.00000 0.00000
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.09022
86 14F 0 0.00000 0.00000 0.00000 0.00000 -0.66045
87 14F+1 1.14921 0.00000 -0.38539 0.00000 0.00000
88 14F-1 0.00000 -1.14921 0.00000 -0.38539 0.00000
89 14F+2 0.00000 -0.92459 0.00000 1.33991 0.00000
90 14F-2 0.92459 0.00000 1.33991 0.00000 0.00000
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.67400
93 3 H 1S 0.00000 0.04153 0.00000 0.06366 -0.04016
94 2S 0.00000 5.92542 0.00000 0.26317 -2.55947
95 3S 0.00000 17.33838 0.00000 -1.03164 -3.74100
96 4S 0.00000 0.74023 0.00000 0.18407 -0.22141
97 5PX 0.02054 0.00000 0.01337 0.00000 0.00000
98 5PY 0.00000 -0.02378 0.00000 0.01847 0.01857
99 5PZ 0.00000 -0.01937 0.00000 -0.00003 0.02623
100 6PX -0.06126 0.00000 -0.30264 0.00000 0.00000
101 6PY 0.00000 -1.49125 0.00000 -0.20984 0.67967
102 6PZ 0.00000 -0.19051 0.00000 0.58946 0.18464
103 7PX 0.19699 0.00000 -1.32553 0.00000 0.00000
104 7PY 0.00000 -3.85205 0.00000 1.07645 0.08734
105 7PZ 0.00000 -0.46189 0.00000 -2.89855 -0.47451
106 8D 0 0.00000 -0.00081 0.00000 -0.01815 0.01205
107 8D+1 -0.01504 0.00000 0.03637 0.00000 0.00000
108 8D-1 0.00000 0.01923 0.00000 0.00078 -0.05569
109 8D+2 0.00000 -0.05023 0.00000 0.01266 0.04354
110 8D-2 -0.00133 0.00000 -0.01266 0.00000 0.00000
111 9D 0 0.00000 -1.15555 0.00000 0.01119 -0.38822
112 9D+1 0.15505 0.00000 -1.50151 0.00000 0.00000
113 9D-1 0.00000 -0.41767 0.00000 -1.22588 0.60005
114 9D+2 0.00000 0.52632 0.00000 -0.15955 -0.25236
115 9D-2 -0.62329 0.00000 0.51580 0.00000 0.00000
116 4 H 1S 0.03596 -0.02076 -0.05513 -0.03183 -0.04016
117 2S 5.13157 -2.96271 -0.22791 -0.13158 -2.55947
118 3S 15.01548 -8.66919 0.89342 0.51582 -3.74100
119 4S 0.64106 -0.37012 -0.15941 -0.09204 -0.22141
120 5PX 0.02297 -0.00140 0.01720 0.00221 -0.01609
121 5PY 0.00140 -0.02135 0.00221 0.01464 -0.00929
122 5PZ -0.01678 0.00969 0.00003 0.00002 0.02623
123 6PX 1.10313 -0.67226 -0.23304 0.04018 -0.58862
124 6PY 0.67226 -0.32687 0.04018 -0.27944 -0.33984
125 6PZ -0.16499 0.09525 -0.51049 -0.29473 0.18464
126 7PX 2.93829 -1.58269 0.47595 1.04009 -0.07564
127 7PY 1.58269 -1.11076 1.04009 -0.72504 -0.04367
128 7PZ -0.40001 0.23095 2.51022 1.44928 -0.47451
129 8D 0 -0.00070 0.00040 0.01571 0.00907 0.01205
130 8D+1 -0.01818 0.00181 0.00968 -0.01541 0.04823
131 8D-1 -0.00181 0.01608 -0.01541 0.02747 0.02784
132 8D+2 0.02233 -0.01156 0.01097 -0.00633 -0.02177
133 8D-2 0.03734 -0.02233 0.00633 0.01097 -0.03770
134 9D 0 -1.00074 0.57778 -0.00969 -0.00560 -0.38822
135 9D+1 0.35201 -0.11371 -1.29479 0.11935 -0.51966
136 9D-1 0.11371 -0.22071 0.11935 -1.43260 -0.30003
137 9D+2 0.04199 0.59905 -0.29243 0.34696 0.12618
138 9D-2 -0.55057 -0.04199 0.00929 -0.29243 0.21855
139 5 H 1S -0.03596 -0.02076 0.05513 -0.03183 -0.04016
140 2S -5.13157 -2.96271 0.22791 -0.13158 -2.55947
141 3S -15.01548 -8.66919 -0.89342 0.51582 -3.74100
142 4S -0.64106 -0.37012 0.15941 -0.09204 -0.22141
143 5PX 0.02297 0.00140 0.01720 -0.00221 0.01609
144 5PY -0.00140 -0.02135 -0.00221 0.01464 -0.00929
145 5PZ 0.01678 0.00969 -0.00003 0.00002 0.02623
146 6PX 1.10313 0.67226 -0.23304 -0.04018 0.58862
147 6PY -0.67226 -0.32687 -0.04018 -0.27944 -0.33984
148 6PZ 0.16499 0.09525 0.51049 -0.29473 0.18464
149 7PX 2.93829 1.58269 0.47595 -1.04009 0.07564
150 7PY -1.58269 -1.11076 -1.04009 -0.72504 -0.04367
151 7PZ 0.40001 0.23095 -2.51022 1.44928 -0.47451
152 8D 0 0.00070 0.00040 -0.01571 0.00907 0.01205
153 8D+1 -0.01818 -0.00181 0.00968 0.01541 -0.04823
154 8D-1 0.00181 0.01608 0.01541 0.02747 0.02784
155 8D+2 -0.02233 -0.01156 -0.01097 -0.00633 -0.02177
156 8D-2 0.03734 0.02233 0.00633 -0.01097 0.03770
157 9D 0 1.00074 0.57778 0.00969 -0.00560 -0.38822
158 9D+1 0.35201 0.11371 -1.29479 -0.11935 0.51966
159 9D-1 -0.11371 -0.22071 -0.11935 -1.43260 -0.30003
160 9D+2 -0.04199 0.59905 0.29243 0.34696 0.12618
161 9D-2 -0.55057 0.04199 0.00929 0.29243 -0.21855
162 6 H 1S 0.00000 0.04153 0.00000 -0.06366 -0.04016
163 2S 0.00000 5.92542 0.00000 -0.26317 -2.55947
164 3S 0.00000 17.33838 0.00000 1.03164 -3.74100
165 4S 0.00000 0.74023 0.00000 -0.18407 -0.22141
166 5PX -0.02054 0.00000 0.01337 0.00000 0.00000
167 5PY 0.00000 0.02378 0.00000 0.01847 -0.01857
168 5PZ 0.00000 0.01937 0.00000 -0.00003 -0.02623
169 6PX 0.06126 0.00000 -0.30264 0.00000 0.00000
170 6PY 0.00000 1.49125 0.00000 -0.20984 -0.67967
171 6PZ 0.00000 0.19051 0.00000 0.58946 -0.18464
172 7PX -0.19699 0.00000 -1.32553 0.00000 0.00000
173 7PY 0.00000 3.85205 0.00000 1.07645 -0.08734
174 7PZ 0.00000 0.46189 0.00000 -2.89855 0.47451
175 8D 0 0.00000 -0.00081 0.00000 0.01815 0.01205
176 8D+1 -0.01504 0.00000 -0.03637 0.00000 0.00000
177 8D-1 0.00000 0.01923 0.00000 -0.00078 -0.05569
178 8D+2 0.00000 -0.05023 0.00000 -0.01266 0.04354
179 8D-2 -0.00133 0.00000 0.01266 0.00000 0.00000
180 9D 0 0.00000 -1.15555 0.00000 -0.01119 -0.38822
181 9D+1 0.15505 0.00000 1.50151 0.00000 0.00000
182 9D-1 0.00000 -0.41767 0.00000 1.22588 0.60005
183 9D+2 0.00000 0.52632 0.00000 0.15955 -0.25236
184 9D-2 -0.62329 0.00000 -0.51580 0.00000 0.00000
185 7 H 1S -0.03596 -0.02076 -0.05513 0.03183 -0.04016
186 2S -5.13157 -2.96271 -0.22791 0.13158 -2.55947
187 3S -15.01548 -8.66919 0.89342 -0.51582 -3.74100
188 4S -0.64106 -0.37012 -0.15941 0.09204 -0.22141
189 5PX -0.02297 -0.00140 0.01720 -0.00221 -0.01609
190 5PY 0.00140 0.02135 -0.00221 0.01464 0.00929
191 5PZ -0.01678 -0.00969 -0.00003 0.00002 -0.02623
192 6PX -1.10313 -0.67226 -0.23304 -0.04018 -0.58862
193 6PY 0.67226 0.32687 -0.04018 -0.27944 0.33984
194 6PZ -0.16499 -0.09525 0.51049 -0.29473 -0.18464
195 7PX -2.93829 -1.58269 0.47595 -1.04009 -0.07564
196 7PY 1.58269 1.11076 -1.04009 -0.72504 0.04367
197 7PZ -0.40001 -0.23095 -2.51022 1.44928 0.47451
198 8D 0 0.00070 0.00040 0.01571 -0.00907 0.01205
199 8D+1 -0.01818 -0.00181 -0.00968 -0.01541 -0.04823
200 8D-1 0.00181 0.01608 -0.01541 -0.02747 0.02784
201 8D+2 -0.02233 -0.01156 0.01097 0.00633 -0.02177
202 8D-2 0.03734 0.02233 -0.00633 0.01097 0.03770
203 9D 0 1.00074 0.57778 -0.00969 0.00560 -0.38822
204 9D+1 0.35201 0.11371 1.29479 0.11935 0.51966
205 9D-1 -0.11371 -0.22071 0.11935 1.43260 -0.30003
206 9D+2 -0.04199 0.59905 -0.29243 -0.34696 0.12618
207 9D-2 -0.55057 0.04199 -0.00929 -0.29243 -0.21855
208 8 H 1S 0.03596 -0.02076 0.05513 0.03183 -0.04016
209 2S 5.13157 -2.96271 0.22791 0.13158 -2.55947
210 3S 15.01548 -8.66919 -0.89342 -0.51582 -3.74100
211 4S 0.64106 -0.37012 0.15941 0.09204 -0.22141
212 5PX -0.02297 0.00140 0.01720 0.00221 0.01609
213 5PY -0.00140 0.02135 0.00221 0.01464 0.00929
214 5PZ 0.01678 -0.00969 0.00003 0.00002 -0.02623
215 6PX -1.10313 0.67226 -0.23304 0.04018 0.58862
216 6PY -0.67226 0.32687 0.04018 -0.27944 0.33984
217 6PZ 0.16499 -0.09525 -0.51049 -0.29473 -0.18464
218 7PX -2.93829 1.58269 0.47595 1.04009 0.07564
219 7PY -1.58269 1.11076 1.04009 -0.72504 0.04367
220 7PZ 0.40001 -0.23095 2.51022 1.44928 0.47451
221 8D 0 -0.00070 0.00040 -0.01571 -0.00907 0.01205
222 8D+1 -0.01818 0.00181 -0.00968 0.01541 0.04823
223 8D-1 -0.00181 0.01608 0.01541 -0.02747 0.02784
224 8D+2 0.02233 -0.01156 -0.01097 0.00633 -0.02177
225 8D-2 0.03734 -0.02233 -0.00633 -0.01097 -0.03770
226 9D 0 -1.00074 0.57778 0.00969 0.00560 -0.38822
227 9D+1 0.35201 -0.11371 1.29479 -0.11935 -0.51966
228 9D-1 0.11371 -0.22071 -0.11935 1.43260 -0.30003
229 9D+2 0.04199 0.59905 0.29243 -0.34696 0.12618
230 9D-2 -0.55057 -0.04199 -0.00929 0.29243 0.21855
106 107 108 109 110
(A2U)--V (EG)--V (EG)--V (A1U)--V (A1G)--V
Eigenvalues -- 1.51964 1.60410 1.60410 1.62102 1.63107
1 1 C 1S 0.00826 0.00000 0.00000 0.00000 -0.03796
2 2S -0.08567 0.00000 0.00000 0.00000 0.07068
3 3S -0.23990 0.00000 0.00000 0.00000 -0.16290
4 4S 27.14549 0.00000 0.00000 0.00000 13.28726
5 5S 7.52770 0.00000 0.00000 0.00000 -0.24503
6 6PX 0.00000 0.10211 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 -0.10211 0.00000 0.00000
8 6PZ 0.07903 0.00000 0.00000 0.00000 0.05610
9 7PX 0.00000 -0.60234 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.60234 0.00000 0.00000
11 7PZ -0.58866 0.00000 0.00000 0.00000 -0.11512
12 8PX 0.00000 9.39265 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 -9.39265 0.00000 0.00000
14 8PZ -20.50242 0.00000 0.00000 0.00000 5.96322
15 9PX 0.00000 0.63878 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 -0.63878 0.00000 0.00000
17 9PZ -1.54575 0.00000 0.00000 0.00000 0.85327
18 10D 0 -0.05290 0.00000 0.00000 0.00000 -0.00046
19 10D+1 0.00000 0.06730 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 -0.06730 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.01883 0.00000 0.00000
22 10D-2 0.00000 -0.01883 0.00000 0.00000 0.00000
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111 112 113 114 115
(EG)--V (EG)--V (A2U)--V (A2U)--V (EU)--V
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215 6PX 0.91282 0.31810 1.58733 -0.54967 0.53824
216 6PY 0.69702 -0.55097 0.91644 -0.53824 -0.07183
217 6PZ -0.62210 0.00000 -0.57106 0.73508 -0.42440
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219 7PY 1.13018 -1.11181 0.29527 -0.50861 -0.29501
220 7PZ -0.98391 0.00000 -1.28853 1.84543 -1.06546
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223 8D-1 0.00816 -0.00168 0.02767 -0.00216 0.01120
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230 9D-2 0.14206 0.51016 0.57982 0.19676 0.01891
121 122 123 124 125
(A2U)--V (A1G)--V (EG)--V (EG)--V (EU)--V
Eigenvalues -- 1.83727 1.85959 1.86196 1.86196 1.92758
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117 2S -1.01720 -5.48521 -1.74512 3.02263 1.17117
118 3S 3.04438 -4.62090 1.20338 -2.08432 1.48608
119 4S 0.21265 -0.19621 0.31164 -0.53977 -0.12162
120 5PX -0.00835 0.01883 -0.04348 0.06203 -0.02258
121 5PY -0.00482 0.01087 -0.01182 0.04348 -0.00922
122 5PZ -0.01176 -0.01302 -0.00436 0.00755 0.02164
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126 127 128 129 130
(EU)--V (A1U)--V (EU)--V (EU)--V (EG)--V
Eigenvalues -- 1.92758 1.97605 2.01677 2.01677 2.06150
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131 132 133 134 135
(EG)--V (EU)--V (EU)--V (A1G)--V (EG)--V
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72 11D+2 0.00000 -3.98478 0.00000 0.00000 6.40541
73 11D-2 0.37562 0.00000 3.98478 0.00000 0.00000
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83 13F-2 0.08329 0.00000 -0.03478 0.00000 0.00000
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116 4 H 1S 0.06600 0.04567 -0.07909 0.03760 0.03566
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118 3S 3.36438 -5.16068 8.93856 -2.49913 -4.17596
119 4S 0.64659 0.13028 -0.22564 -0.01412 0.25367
120 5PX -0.01033 -0.04070 0.00021 -0.04680 -0.03678
121 5PY -0.03783 0.04679 0.04070 -0.02702 0.04268
122 5PZ 0.05105 0.02696 -0.04670 -0.03145 0.00206
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203 9D 0 0.29899 -0.20322 -0.11733 -0.50389 0.00000
204 9D+1 -0.50691 0.82983 0.03071 -0.83121 0.37740
205 9D-1 0.23783 -0.03071 -0.79437 0.47990 0.65368
206 9D+2 -0.87366 0.27351 -0.47640 -0.26178 0.16821
207 9D-2 0.19590 0.16058 -0.27351 0.45342 0.09711
208 8 H 1S -0.06177 0.04522 -0.02611 0.01602 0.00000
209 2S 9.60636 -1.94210 1.12127 -2.78457 0.00000
210 3S 7.23298 -5.38526 3.10918 -2.78889 0.00000
211 4S -0.43937 0.10779 -0.06223 -0.08093 0.00000
212 5PX 0.00020 0.01818 -0.04178 -0.02549 -0.03234
213 5PY -0.03678 0.04178 0.03006 -0.01472 0.05602
214 5PZ 0.00357 0.06453 -0.03725 0.06754 0.00000
215 6PX -3.81259 0.68987 0.11719 0.79709 1.54031
216 6PY -0.64913 -0.11719 -0.82519 0.46020 -2.66790
217 6PZ 1.42101 -2.86434 1.65373 -2.64483 0.00000
218 7PX -2.37487 1.57449 0.52890 0.90337 0.35196
219 7PY 0.41145 -0.52890 -2.18521 0.52156 -0.60961
220 7PZ 2.13456 -0.33096 0.19108 -2.24615 0.00000
221 8D 0 -0.03765 -0.01859 0.01073 -0.04811 0.00000
222 8D+1 -0.05125 0.06789 -0.03487 0.02105 0.00778
223 8D-1 -0.01822 0.03487 -0.02762 0.01215 -0.01347
224 8D+2 0.05403 -0.02650 -0.00092 0.01280 -0.01887
225 8D-2 0.04710 -0.02967 0.02650 0.02217 0.01089
226 9D 0 -0.29899 0.20322 -0.11733 -0.50389 0.00000
227 9D+1 -0.50691 0.82983 -0.03071 0.83121 0.37740
228 9D-1 -0.23783 0.03071 -0.79437 0.47990 -0.65368
229 9D+2 0.87366 -0.27351 -0.47640 -0.26178 -0.16821
230 9D-2 0.19590 0.16058 0.27351 -0.45342 0.09711
141 142 143 144 145
(EG)--V (EG)--V (A2U)--V (A1G)--V (A2U)--V
Eigenvalues -- 2.40048 2.40048 2.61821 2.84608 3.09704
1 1 C 1S 0.00000 0.00000 0.01416 0.08510 -0.06027
2 2S 0.00000 0.00000 -1.09286 -1.61660 0.76089
3 3S 0.00000 0.00000 -1.69658 -1.87864 0.31056
4 4S 0.00000 0.00000 54.94953 15.81992 26.63977
5 5S 0.00000 0.00000 7.88239 1.43926 2.96119
6 6PX -0.01898 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.01898 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.03209 0.15511 -0.13339
9 7PX 2.68494 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 -2.68494 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 2.09610 1.61709 0.46682
12 8PX 8.91129 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 -8.91129 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 -14.22491 3.10244 -5.55081
15 9PX 0.85197 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 -0.85197 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 -2.16724 0.26152 -0.14247
18 10D 0 0.00000 0.00000 -0.11586 0.14591 -0.01844
19 10D+1 0.00498 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 -0.00498 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00303 0.00000 0.00000 0.00000
22 10D-2 -0.00303 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -3.83565 -0.77820 0.76492
24 11D+1 6.45006 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 -6.45006 0.00000 0.00000 0.00000
26 11D+2 0.00000 1.72448 0.00000 0.00000 0.00000
27 11D-2 -1.72448 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 1.79762 -1.02075 0.57002
29 12D+1 0.57794 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 -0.57794 0.00000 0.00000 0.00000
31 12D+2 0.00000 1.50013 0.00000 0.00000 0.00000
32 12D-2 -1.50013 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 -0.43217 0.02468 -0.30649
34 13F+1 0.00759 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 -0.00759 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.12549 0.00000 0.00000 0.00000
37 13F-2 -0.12549 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 -0.39485 -0.26154 -0.58271
40 14F 0 0.00000 0.00000 0.15830 -1.96180 -1.21796
41 14F+1 -0.31189 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.31189 0.00000 0.00000 0.00000
43 14F+2 0.00000 1.28405 0.00000 0.00000 0.00000
44 14F-2 -1.28405 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 -2.82992 -0.88684 0.49864
47 2 C 1S 0.00000 0.00000 -0.01416 0.08510 0.06027
48 2S 0.00000 0.00000 1.09286 -1.61660 -0.76089
49 3S 0.00000 0.00000 1.69658 -1.87864 -0.31056
50 4S 0.00000 0.00000 -54.94953 15.81992 -26.63977
51 5S 0.00000 0.00000 -7.88239 1.43926 -2.96119
52 6PX 0.01898 0.00000 0.00000 0.00000 0.00000
53 6PY 0.00000 -0.01898 0.00000 0.00000 0.00000
54 6PZ 0.00000 0.00000 0.03209 -0.15511 -0.13339
55 7PX -2.68494 0.00000 0.00000 0.00000 0.00000
56 7PY 0.00000 2.68494 0.00000 0.00000 0.00000
57 7PZ 0.00000 0.00000 2.09610 -1.61709 0.46682
58 8PX -8.91129 0.00000 0.00000 0.00000 0.00000
59 8PY 0.00000 8.91129 0.00000 0.00000 0.00000
60 8PZ 0.00000 0.00000 -14.22491 -3.10244 -5.55081
61 9PX -0.85197 0.00000 0.00000 0.00000 0.00000
62 9PY 0.00000 0.85197 0.00000 0.00000 0.00000
63 9PZ 0.00000 0.00000 -2.16724 -0.26152 -0.14247
64 10D 0 0.00000 0.00000 0.11586 0.14591 0.01844
65 10D+1 0.00498 0.00000 0.00000 0.00000 0.00000
66 10D-1 0.00000 -0.00498 0.00000 0.00000 0.00000
67 10D+2 0.00000 0.00303 0.00000 0.00000 0.00000
68 10D-2 -0.00303 0.00000 0.00000 0.00000 0.00000
69 11D 0 0.00000 0.00000 3.83565 -0.77820 -0.76492
70 11D+1 6.45006 0.00000 0.00000 0.00000 0.00000
71 11D-1 0.00000 -6.45006 0.00000 0.00000 0.00000
72 11D+2 0.00000 1.72448 0.00000 0.00000 0.00000
73 11D-2 -1.72448 0.00000 0.00000 0.00000 0.00000
74 12D 0 0.00000 0.00000 -1.79762 -1.02075 -0.57002
75 12D+1 0.57794 0.00000 0.00000 0.00000 0.00000
76 12D-1 0.00000 -0.57794 0.00000 0.00000 0.00000
77 12D+2 0.00000 1.50013 0.00000 0.00000 0.00000
78 12D-2 -1.50013 0.00000 0.00000 0.00000 0.00000
79 13F 0 0.00000 0.00000 -0.43217 -0.02468 -0.30649
80 13F+1 -0.00759 0.00000 0.00000 0.00000 0.00000
81 13F-1 0.00000 0.00759 0.00000 0.00000 0.00000
82 13F+2 0.00000 -0.12549 0.00000 0.00000 0.00000
83 13F-2 0.12549 0.00000 0.00000 0.00000 0.00000
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
85 13F-3 0.00000 0.00000 -0.39485 0.26154 -0.58271
86 14F 0 0.00000 0.00000 0.15830 1.96180 -1.21796
87 14F+1 0.31189 0.00000 0.00000 0.00000 0.00000
88 14F-1 0.00000 -0.31189 0.00000 0.00000 0.00000
89 14F+2 0.00000 -1.28405 0.00000 0.00000 0.00000
90 14F-2 1.28405 0.00000 0.00000 0.00000 0.00000
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
92 14F-3 0.00000 0.00000 -2.82992 0.88684 0.49864
93 3 H 1S 0.00000 -0.11116 0.17474 0.08490 0.44164
94 2S 0.00000 8.23092 -8.87564 -4.41893 -3.70909
95 3S 0.00000 9.62808 -3.63290 -2.96575 -2.13546
96 4S 0.00000 0.65112 0.42502 -0.07618 -0.15309
97 5PX 0.03208 0.00000 0.00000 0.00000 0.00000
98 5PY 0.00000 -0.00728 0.11774 0.08751 0.06467
99 5PZ 0.00000 -0.09299 -0.01105 0.06477 0.04367
100 6PX -0.46421 0.00000 0.00000 0.00000 0.00000
101 6PY 0.00000 -3.34362 1.09070 0.48713 1.10265
102 6PZ 0.00000 1.29937 2.28736 0.03642 -0.06805
103 7PX 0.26773 0.00000 0.00000 0.00000 0.00000
104 7PY 0.00000 -2.07101 0.56934 0.03451 0.56637
105 7PZ 0.00000 0.09162 0.98545 0.07984 0.07544
106 8D 0 0.00000 -0.04078 0.06304 0.00883 0.00922
107 8D+1 0.00900 0.00000 0.00000 0.00000 0.00000
108 8D-1 0.00000 0.02273 -0.12295 -0.13679 -0.07152
109 8D+2 0.00000 -0.06679 0.16057 0.07717 0.01833
110 8D-2 -0.01051 0.00000 0.00000 0.00000 0.00000
111 9D 0 0.00000 -1.03115 -0.52914 0.08371 0.56470
112 9D+1 -0.05338 0.00000 0.00000 0.00000 0.00000
113 9D-1 0.00000 -0.66544 0.05388 0.18373 0.00239
114 9D+2 0.00000 -0.50309 -0.40176 -0.58549 -0.25021
115 9D-2 0.23161 0.00000 0.00000 0.00000 0.00000
116 4 H 1S -0.09626 0.05558 0.17474 0.08490 0.44164
117 2S 7.12819 -4.11546 -8.87564 -4.41893 -3.70909
118 3S 8.33816 -4.81404 -3.63290 -2.96575 -2.13546
119 4S 0.56389 -0.32556 0.42502 -0.07618 -0.15309
120 5PX 0.01348 0.01074 -0.10196 -0.07579 -0.05601
121 5PY -0.01074 -0.02588 -0.05887 -0.04376 -0.03234
122 5PZ -0.08053 0.04649 -0.01105 0.06477 0.04367
123 6PX 2.39167 -1.64884 -0.94457 -0.42186 -0.95492
124 6PY 1.64884 -0.48775 -0.54535 -0.24356 -0.55133
125 6PZ 1.12529 -0.64969 2.28736 0.03642 -0.06805
126 7PX 1.62019 -0.78084 -0.49306 -0.02989 -0.49049
127 7PY 0.78084 -0.71855 -0.28467 -0.01725 -0.28319
128 7PZ 0.07934 -0.04581 0.98545 0.07984 0.07544
129 8D 0 -0.03531 0.02039 0.06304 0.00883 0.00922
130 8D+1 -0.01480 0.01374 0.10648 0.11846 0.06194
131 8D-1 -0.01374 -0.00107 0.06147 0.06840 0.03576
132 8D+2 0.03347 -0.00882 -0.08029 -0.03858 -0.00916
133 8D-2 0.04747 -0.03347 -0.13906 -0.06683 -0.01587
134 9D 0 -0.89300 0.51558 -0.52914 0.08371 0.56470
135 9D+1 0.48573 -0.31126 -0.04666 -0.15912 -0.00207
136 9D-1 0.31126 -0.12633 -0.02694 -0.09187 -0.00120
137 9D+2 0.11755 -0.29948 0.20088 0.29275 0.12511
138 9D-2 0.43522 -0.11755 0.34793 0.50705 0.21669
139 5 H 1S 0.09626 0.05558 0.17474 0.08490 0.44164
140 2S -7.12819 -4.11546 -8.87564 -4.41893 -3.70909
141 3S -8.33816 -4.81404 -3.63290 -2.96575 -2.13546
142 4S -0.56389 -0.32556 0.42502 -0.07618 -0.15309
143 5PX 0.01348 -0.01074 0.10196 0.07579 0.05601
144 5PY 0.01074 -0.02588 -0.05887 -0.04376 -0.03234
145 5PZ 0.08053 0.04649 -0.01105 0.06477 0.04367
146 6PX 2.39167 1.64884 0.94457 0.42186 0.95492
147 6PY -1.64884 -0.48775 -0.54535 -0.24356 -0.55133
148 6PZ -1.12529 -0.64969 2.28736 0.03642 -0.06805
149 7PX 1.62019 0.78084 0.49306 0.02989 0.49049
150 7PY -0.78084 -0.71855 -0.28467 -0.01725 -0.28319
151 7PZ -0.07934 -0.04581 0.98545 0.07984 0.07544
152 8D 0 0.03531 0.02039 0.06304 0.00883 0.00922
153 8D+1 -0.01480 -0.01374 -0.10648 -0.11846 -0.06194
154 8D-1 0.01374 -0.00107 0.06147 0.06840 0.03576
155 8D+2 -0.03347 -0.00882 -0.08029 -0.03858 -0.00916
156 8D-2 0.04747 0.03347 0.13906 0.06683 0.01587
157 9D 0 0.89300 0.51558 -0.52914 0.08371 0.56470
158 9D+1 0.48573 0.31126 0.04666 0.15912 0.00207
159 9D-1 -0.31126 -0.12633 -0.02694 -0.09187 -0.00120
160 9D+2 -0.11755 -0.29948 0.20088 0.29275 0.12511
161 9D-2 0.43522 0.11755 -0.34793 -0.50705 -0.21669
162 6 H 1S 0.00000 -0.11116 -0.17474 0.08490 -0.44164
163 2S 0.00000 8.23092 8.87564 -4.41893 3.70909
164 3S 0.00000 9.62808 3.63290 -2.96575 2.13546
165 4S 0.00000 0.65112 -0.42502 -0.07618 0.15309
166 5PX -0.03208 0.00000 0.00000 0.00000 0.00000
167 5PY 0.00000 0.00728 0.11774 -0.08751 0.06467
168 5PZ 0.00000 0.09299 -0.01105 -0.06477 0.04367
169 6PX 0.46421 0.00000 0.00000 0.00000 0.00000
170 6PY 0.00000 3.34362 1.09070 -0.48713 1.10265
171 6PZ 0.00000 -1.29937 2.28736 -0.03642 -0.06805
172 7PX -0.26773 0.00000 0.00000 0.00000 0.00000
173 7PY 0.00000 2.07101 0.56934 -0.03451 0.56637
174 7PZ 0.00000 -0.09162 0.98545 -0.07984 0.07544
175 8D 0 0.00000 -0.04078 -0.06304 0.00883 -0.00922
176 8D+1 0.00900 0.00000 0.00000 0.00000 0.00000
177 8D-1 0.00000 0.02273 0.12295 -0.13679 0.07152
178 8D+2 0.00000 -0.06679 -0.16057 0.07717 -0.01833
179 8D-2 -0.01051 0.00000 0.00000 0.00000 0.00000
180 9D 0 0.00000 -1.03115 0.52914 0.08371 -0.56470
181 9D+1 -0.05338 0.00000 0.00000 0.00000 0.00000
182 9D-1 0.00000 -0.66544 -0.05388 0.18373 -0.00239
183 9D+2 0.00000 -0.50309 0.40176 -0.58549 0.25021
184 9D-2 0.23161 0.00000 0.00000 0.00000 0.00000
185 7 H 1S 0.09626 0.05558 -0.17474 0.08490 -0.44164
186 2S -7.12819 -4.11546 8.87564 -4.41893 3.70909
187 3S -8.33816 -4.81404 3.63290 -2.96575 2.13546
188 4S -0.56389 -0.32556 -0.42502 -0.07618 0.15309
189 5PX -0.01348 0.01074 0.10196 -0.07579 0.05601
190 5PY -0.01074 0.02588 -0.05887 0.04376 -0.03234
191 5PZ -0.08053 -0.04649 -0.01105 -0.06477 0.04367
192 6PX -2.39167 -1.64884 0.94457 -0.42186 0.95492
193 6PY 1.64884 0.48775 -0.54535 0.24356 -0.55133
194 6PZ 1.12529 0.64969 2.28736 -0.03642 -0.06805
195 7PX -1.62019 -0.78084 0.49306 -0.02989 0.49049
196 7PY 0.78084 0.71855 -0.28467 0.01725 -0.28319
197 7PZ 0.07934 0.04581 0.98545 -0.07984 0.07544
198 8D 0 0.03531 0.02039 -0.06304 0.00883 -0.00922
199 8D+1 -0.01480 -0.01374 0.10648 -0.11846 0.06194
200 8D-1 0.01374 -0.00107 -0.06147 0.06840 -0.03576
201 8D+2 -0.03347 -0.00882 0.08029 -0.03858 0.00916
202 8D-2 0.04747 0.03347 -0.13906 0.06683 -0.01587
203 9D 0 0.89300 0.51558 0.52914 0.08371 -0.56470
204 9D+1 0.48573 0.31126 -0.04666 0.15912 -0.00207
205 9D-1 -0.31126 -0.12633 0.02694 -0.09187 0.00120
206 9D+2 -0.11755 -0.29948 -0.20088 0.29275 -0.12511
207 9D-2 0.43522 0.11755 0.34793 -0.50705 0.21669
208 8 H 1S -0.09626 0.05558 -0.17474 0.08490 -0.44164
209 2S 7.12819 -4.11546 8.87564 -4.41893 3.70909
210 3S 8.33816 -4.81404 3.63290 -2.96575 2.13546
211 4S 0.56389 -0.32556 -0.42502 -0.07618 0.15309
212 5PX -0.01348 -0.01074 -0.10196 0.07579 -0.05601
213 5PY 0.01074 0.02588 -0.05887 0.04376 -0.03234
214 5PZ 0.08053 -0.04649 -0.01105 -0.06477 0.04367
215 6PX -2.39167 1.64884 -0.94457 0.42186 -0.95492
216 6PY -1.64884 0.48775 -0.54535 0.24356 -0.55133
217 6PZ -1.12529 0.64969 2.28736 -0.03642 -0.06805
218 7PX -1.62019 0.78084 -0.49306 0.02989 -0.49049
219 7PY -0.78084 0.71855 -0.28467 0.01725 -0.28319
220 7PZ -0.07934 0.04581 0.98545 -0.07984 0.07544
221 8D 0 -0.03531 0.02039 -0.06304 0.00883 -0.00922
222 8D+1 -0.01480 0.01374 -0.10648 0.11846 -0.06194
223 8D-1 -0.01374 -0.00107 -0.06147 0.06840 -0.03576
224 8D+2 0.03347 -0.00882 0.08029 -0.03858 0.00916
225 8D-2 0.04747 -0.03347 0.13906 -0.06683 0.01587
226 9D 0 -0.89300 0.51558 0.52914 0.08371 -0.56470
227 9D+1 0.48573 -0.31126 0.04666 -0.15912 0.00207
228 9D-1 0.31126 -0.12633 0.02694 -0.09187 0.00120
229 9D+2 0.11755 -0.29948 -0.20088 0.29275 -0.12511
230 9D-2 0.43522 -0.11755 -0.34793 0.50705 -0.21669
146 147 148 149 150
(A1G)--V (A1G)--V (EU)--V (EU)--V (EG)--V
Eigenvalues -- 3.13812 3.31145 3.34231 3.34231 3.38767
1 1 C 1S -0.02916 -0.02884 0.00000 0.00000 0.00000
2 2S 0.45345 -0.48453 0.00000 0.00000 0.00000
3 3S -0.02601 -0.90291 0.00000 0.00000 0.00000
4 4S 21.45550 19.34706 0.00000 0.00000 0.00000
5 5S 2.60412 2.84598 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 -0.41739 0.10871
7 6PY 0.00000 0.00000 0.41739 0.00000 0.00000
8 6PZ -0.26000 -0.88574 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 4.04309 0.85281
10 7PY 0.00000 0.00000 -4.04309 0.00000 0.00000
11 7PZ 2.12497 4.16285 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 6.48825 6.89040
13 8PY 0.00000 0.00000 -6.48825 0.00000 0.00000
14 8PZ 3.94152 2.32997 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.34477 0.32674
16 9PY 0.00000 0.00000 -0.34477 0.00000 0.00000
17 9PZ 0.30516 0.10806 0.00000 0.00000 0.00000
18 10D 0 0.14904 -0.32376 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 -0.14644 -0.12090
20 10D-1 0.00000 0.00000 0.14644 0.00000 0.00000
21 10D+2 0.00000 0.00000 -0.06104 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.06104 0.00280
23 11D 0 -1.37676 -0.17919 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 1.87319 0.42529
25 11D-1 0.00000 0.00000 -1.87319 0.00000 0.00000
26 11D+2 0.00000 0.00000 1.95248 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 -1.95248 -0.30552
28 12D 0 -1.11397 0.54289 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 2.31978 -0.23110
30 12D-1 0.00000 0.00000 -2.31978 0.00000 0.00000
31 12D+2 0.00000 0.00000 3.77042 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 -3.77042 -2.09717
33 13F 0 -0.50019 -0.14516 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.17191 -0.16405
35 13F-1 0.00000 0.00000 -0.17191 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.45068 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 -0.45068 -0.71684
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 -0.54195 -0.15854 0.00000 0.00000 0.00000
40 14F 0 -0.28230 -1.41661 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 -0.18234 0.79211
42 14F-1 0.00000 0.00000 0.18234 0.00000 0.00000
43 14F+2 0.00000 0.00000 -1.24073 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 1.24073 0.91181
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 -0.34911 -1.73051 0.00000 0.00000 0.00000
47 2 C 1S -0.02916 -0.02884 0.00000 0.00000 0.00000
48 2S 0.45345 -0.48453 0.00000 0.00000 0.00000
49 3S -0.02601 -0.90291 0.00000 0.00000 0.00000
50 4S 21.45550 19.34706 0.00000 0.00000 0.00000
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151 152 153 154 155
(EG)--V (EU)--V (EU)--V (A1U)--V (EG)--V
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133 8D-2 -0.03539 -0.06277 -0.00593 0.01253 0.02093
134 9D 0 -0.04491 -0.28651 -0.16542 0.00000 0.00672
135 9D+1 -0.39276 0.06369 -0.07829 0.01864 -0.21036
136 9D-1 0.42173 -0.07829 0.15409 -0.03229 -0.10931
137 9D+2 -0.03478 0.05891 -0.10670 -0.40176 -0.06355
138 9D-2 -0.04444 -0.03868 0.05891 0.23196 0.12213
139 5 H 1S 0.30998 -0.21415 0.12364 0.00000 0.35609
140 2S -1.26729 -0.29619 0.17100 0.00000 -5.80949
141 3S -3.87981 0.97048 -0.56031 0.00000 -5.66117
142 4S -0.08625 0.17044 -0.09841 0.00000 -0.29630
143 5PX 0.08014 -0.04066 0.08690 0.07599 0.19809
144 5PY -0.00579 0.08690 0.05968 0.13161 -0.05803
145 5PZ 0.02472 0.14890 -0.08597 0.00000 -0.04070
146 6PX 0.41429 0.03886 0.18790 -0.20584 1.26666
147 6PY -0.03251 0.18790 0.25583 -0.35653 -0.82741
148 6PZ 0.04277 -0.04416 0.02550 0.00000 0.67512
149 7PX 0.05179 0.02001 -0.45373 -0.15388 0.71963
150 7PY -0.95322 -0.45373 -0.50391 -0.26653 -0.01688
151 7PZ 0.48957 -0.91632 0.52903 0.00000 1.35942
152 8D 0 0.03236 -0.00633 0.00365 0.00000 0.03288
153 8D+1 0.04173 -0.05042 0.09714 -0.07038 0.03796
154 8D-1 0.03883 0.09714 0.06175 -0.12190 0.00765
155 8D+2 0.00285 0.00593 -0.05592 0.02170 -0.08964
156 8D-2 0.03539 -0.06277 0.00593 0.01253 0.02093
157 9D 0 -0.04491 0.28651 -0.16542 0.00000 -0.00672
158 9D+1 0.39276 0.06369 0.07829 0.01864 -0.21036
159 9D-1 0.42173 0.07829 0.15409 0.03229 0.10931
160 9D+2 -0.03478 -0.05891 -0.10670 0.40176 0.06355
161 9D-2 0.04444 -0.03868 -0.05891 0.23196 0.12213
162 6 H 1S -0.61996 0.00000 0.24728 0.00000 0.00000
163 2S 2.53458 0.00000 0.34201 0.00000 0.00000
164 3S 7.75961 0.00000 -1.12061 0.00000 0.00000
165 4S 0.17250 0.00000 -0.19681 0.00000 0.00000
166 5PX 0.00000 0.10985 0.00000 -0.15197 -0.09758
167 5PY 0.14460 0.00000 -0.09083 0.00000 0.00000
168 5PZ 0.04944 0.00000 0.17194 0.00000 0.00000
169 6PX 0.00000 0.36431 0.00000 0.41168 0.16646
170 6PY 0.75008 0.00000 -0.06962 0.00000 0.00000
171 6PZ 0.08553 0.00000 -0.05099 0.00000 0.00000
172 7PX 0.00000 -0.76587 0.00000 0.30777 -0.69040
173 7PY 1.04292 0.00000 0.28197 0.00000 0.00000
174 7PZ 0.97913 0.00000 -1.05807 0.00000 0.00000
175 8D 0 -0.06471 0.00000 0.00731 0.00000 0.00000
176 8D+1 0.00000 -0.11783 0.00000 -0.14076 0.05122
177 8D-1 -0.03345 0.00000 0.10650 0.00000 0.00000
178 8D+2 -0.05844 0.00000 0.06620 0.00000 0.00000
179 8D-2 0.00000 0.05249 0.00000 0.02506 -0.13432
180 9D 0 0.08982 0.00000 -0.33084 0.00000 0.00000
181 9D+1 0.00000 -0.19930 0.00000 0.03728 -0.02104
182 9D-1 -0.25855 0.00000 -0.01848 0.00000 0.00000
183 9D+2 -0.11176 0.00000 0.00467 0.00000 0.00000
184 9D-2 0.00000 0.14071 0.00000 0.46391 0.23221
185 7 H 1S 0.30998 0.21415 -0.12364 0.00000 0.35609
186 2S -1.26729 0.29619 -0.17100 0.00000 -5.80949
187 3S -3.87981 -0.97048 0.56031 0.00000 -5.66117
188 4S -0.08625 -0.17044 0.09841 0.00000 -0.29630
189 5PX -0.08014 -0.04066 0.08690 0.07599 -0.19809
190 5PY 0.00579 0.08690 0.05968 0.13161 0.05803
191 5PZ -0.02472 0.14890 -0.08597 0.00000 0.04070
192 6PX -0.41429 0.03886 0.18790 -0.20584 -1.26666
193 6PY 0.03251 0.18790 0.25583 -0.35653 0.82741
194 6PZ -0.04277 -0.04416 0.02550 0.00000 -0.67512
195 7PX -0.05179 0.02001 -0.45373 -0.15388 -0.71963
196 7PY 0.95322 -0.45373 -0.50391 -0.26653 0.01688
197 7PZ -0.48957 -0.91632 0.52903 0.00000 -1.35942
198 8D 0 0.03236 0.00633 -0.00365 0.00000 0.03288
199 8D+1 0.04173 0.05042 -0.09714 0.07038 0.03796
200 8D-1 0.03883 -0.09714 -0.06175 0.12190 0.00765
201 8D+2 0.00285 -0.00593 0.05592 -0.02170 -0.08964
202 8D-2 0.03539 0.06277 -0.00593 -0.01253 0.02093
203 9D 0 -0.04491 -0.28651 0.16542 0.00000 -0.00672
204 9D+1 0.39276 -0.06369 -0.07829 -0.01864 -0.21036
205 9D-1 0.42173 -0.07829 -0.15409 -0.03229 0.10931
206 9D+2 -0.03478 0.05891 0.10670 -0.40176 0.06355
207 9D-2 0.04444 0.03868 0.05891 -0.23196 0.12213
208 8 H 1S 0.30998 -0.21415 -0.12364 0.00000 -0.35609
209 2S -1.26729 -0.29619 -0.17100 0.00000 5.80949
210 3S -3.87981 0.97048 0.56031 0.00000 5.66117
211 4S -0.08625 0.17044 0.09841 0.00000 0.29630
212 5PX 0.08014 -0.04066 -0.08690 0.07599 -0.19809
213 5PY 0.00579 -0.08690 0.05968 -0.13161 -0.05803
214 5PZ -0.02472 -0.14890 -0.08597 0.00000 -0.04070
215 6PX 0.41429 0.03886 -0.18790 -0.20584 -1.26666
216 6PY 0.03251 -0.18790 0.25583 0.35653 -0.82741
217 6PZ -0.04277 0.04416 0.02550 0.00000 0.67512
218 7PX 0.05179 0.02001 0.45373 -0.15388 -0.71963
219 7PY 0.95322 0.45373 -0.50391 0.26653 -0.01688
220 7PZ -0.48957 0.91632 0.52903 0.00000 1.35942
221 8D 0 0.03236 -0.00633 -0.00365 0.00000 -0.03288
222 8D+1 -0.04173 0.05042 0.09714 0.07038 0.03796
223 8D-1 0.03883 0.09714 -0.06175 -0.12190 -0.00765
224 8D+2 0.00285 0.00593 0.05592 0.02170 0.08964
225 8D-2 -0.03539 0.06277 0.00593 -0.01253 0.02093
226 9D 0 -0.04491 0.28651 0.16542 0.00000 0.00672
227 9D+1 -0.39276 -0.06369 0.07829 -0.01864 -0.21036
228 9D-1 0.42173 0.07829 -0.15409 0.03229 -0.10931
229 9D+2 -0.03478 -0.05891 0.10670 0.40176 -0.06355
230 9D-2 -0.04444 0.03868 -0.05891 -0.23196 0.12213
156 157 158 159 160
(EG)--V (A1G)--V (A2G)--V (EG)--V (EG)--V
Eigenvalues -- 3.58411 3.64928 3.69100 3.69610 3.69610
1 1 C 1S 0.00000 0.01253 0.00000 0.00000 0.00000
2 2S 0.00000 0.01584 0.00000 0.00000 0.00000
3 3S 0.00000 0.09942 0.00000 0.00000 0.00000
4 4S 0.00000 -0.37048 0.00000 0.00000 0.00000
5 5S 0.00000 -0.24927 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 -0.17061 0.00000
7 6PY -0.59370 0.00000 0.00000 0.00000 0.17061
8 6PZ 0.00000 -0.13261 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.98429 0.00000
10 7PY 3.79269 0.00000 0.00000 0.00000 -0.98429
11 7PZ 0.00000 -0.84103 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 9.03911 0.00000
13 8PY 9.27013 0.00000 0.00000 0.00000 -9.03911
14 8PZ 0.00000 1.83743 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.09462 0.00000
16 9PY 0.46282 0.00000 0.00000 0.00000 -0.09462
17 9PZ 0.00000 0.27598 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.36560 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.24301 0.00000
20 10D-1 -0.18710 0.00000 0.00000 0.00000 -0.24301
21 10D+2 0.13075 0.00000 0.00000 0.00000 -0.54141
22 10D-2 0.00000 0.00000 0.00000 0.54141 0.00000
23 11D 0 0.00000 -0.92497 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 -0.77056 0.00000
25 11D-1 2.19772 0.00000 0.00000 0.00000 0.77056
26 11D+2 -2.15438 0.00000 0.00000 0.00000 2.44427
27 11D-2 0.00000 0.00000 0.00000 -2.44427 0.00000
28 12D 0 0.00000 -0.13725 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 -0.10830 0.00000
30 12D-1 -1.56196 0.00000 0.00000 0.00000 0.10830
31 12D+2 -2.05003 0.00000 0.00000 0.00000 2.36856
32 12D-2 0.00000 0.00000 0.00000 -2.36856 0.00000
33 13F 0 0.00000 -0.38162 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.20733 0.00000
35 13F-1 -0.30975 0.00000 0.00000 0.00000 -0.20733
36 13F+2 0.24338 0.00000 0.00000 0.00000 0.14607
37 13F-2 0.00000 0.00000 0.00000 -0.14607 0.00000
38 13F+3 0.00000 0.00000 -0.73737 0.00000 0.00000
39 13F-3 0.00000 0.59677 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.94830 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.33418 0.00000
42 14F-1 -0.09113 0.00000 0.00000 0.00000 -0.33418
43 14F+2 -0.81666 0.00000 0.00000 0.00000 0.66215
44 14F-2 0.00000 0.00000 0.00000 -0.66215 0.00000
45 14F+3 0.00000 0.00000 0.82425 0.00000 0.00000
46 14F-3 0.00000 -1.73698 0.00000 0.00000 0.00000
47 2 C 1S 0.00000 0.01253 0.00000 0.00000 0.00000
48 2S 0.00000 0.01584 0.00000 0.00000 0.00000
49 3S 0.00000 0.09942 0.00000 0.00000 0.00000
50 4S 0.00000 -0.37048 0.00000 0.00000 0.00000
51 5S 0.00000 -0.24927 0.00000 0.00000 0.00000
52 6PX 0.00000 0.00000 0.00000 0.17061 0.00000
53 6PY 0.59370 0.00000 0.00000 0.00000 -0.17061
54 6PZ 0.00000 0.13261 0.00000 0.00000 0.00000
55 7PX 0.00000 0.00000 0.00000 -0.98429 0.00000
56 7PY -3.79269 0.00000 0.00000 0.00000 0.98429
57 7PZ 0.00000 0.84103 0.00000 0.00000 0.00000
58 8PX 0.00000 0.00000 0.00000 -9.03911 0.00000
59 8PY -9.27013 0.00000 0.00000 0.00000 9.03911
60 8PZ 0.00000 -1.83743 0.00000 0.00000 0.00000
61 9PX 0.00000 0.00000 0.00000 -0.09462 0.00000
62 9PY -0.46282 0.00000 0.00000 0.00000 0.09462
63 9PZ 0.00000 -0.27598 0.00000 0.00000 0.00000
64 10D 0 0.00000 0.36560 0.00000 0.00000 0.00000
65 10D+1 0.00000 0.00000 0.00000 0.24301 0.00000
66 10D-1 -0.18710 0.00000 0.00000 0.00000 -0.24301
67 10D+2 0.13075 0.00000 0.00000 0.00000 -0.54141
68 10D-2 0.00000 0.00000 0.00000 0.54141 0.00000
69 11D 0 0.00000 -0.92497 0.00000 0.00000 0.00000
70 11D+1 0.00000 0.00000 0.00000 -0.77056 0.00000
71 11D-1 2.19772 0.00000 0.00000 0.00000 0.77056
72 11D+2 -2.15438 0.00000 0.00000 0.00000 2.44427
73 11D-2 0.00000 0.00000 0.00000 -2.44427 0.00000
74 12D 0 0.00000 -0.13725 0.00000 0.00000 0.00000
75 12D+1 0.00000 0.00000 0.00000 -0.10830 0.00000
76 12D-1 -1.56196 0.00000 0.00000 0.00000 0.10830
77 12D+2 -2.05003 0.00000 0.00000 0.00000 2.36856
78 12D-2 0.00000 0.00000 0.00000 -2.36856 0.00000
79 13F 0 0.00000 0.38162 0.00000 0.00000 0.00000
80 13F+1 0.00000 0.00000 0.00000 -0.20733 0.00000
81 13F-1 0.30975 0.00000 0.00000 0.00000 0.20733
82 13F+2 -0.24338 0.00000 0.00000 0.00000 -0.14607
83 13F-2 0.00000 0.00000 0.00000 0.14607 0.00000
84 13F+3 0.00000 0.00000 0.73737 0.00000 0.00000
85 13F-3 0.00000 -0.59677 0.00000 0.00000 0.00000
86 14F 0 0.00000 -0.94830 0.00000 0.00000 0.00000
87 14F+1 0.00000 0.00000 0.00000 -0.33418 0.00000
88 14F-1 0.09113 0.00000 0.00000 0.00000 0.33418
89 14F+2 0.81666 0.00000 0.00000 0.00000 -0.66215
90 14F-2 0.00000 0.00000 0.00000 0.66215 0.00000
91 14F+3 0.00000 0.00000 -0.82425 0.00000 0.00000
92 14F-3 0.00000 1.73698 0.00000 0.00000 0.00000
93 3 H 1S 0.41118 -0.19655 0.00000 0.00000 0.00178
94 2S -6.70822 -0.01331 0.00000 0.00000 2.89060
95 3S -6.53696 0.25943 0.00000 0.00000 11.83820
96 4S -0.34213 0.01370 0.00000 0.00000 0.14126
97 5PX 0.00000 0.00000 0.17706 0.16648 0.00000
98 5PY 0.23159 -0.02168 0.00000 0.00000 -0.07093
99 5PZ -0.04700 0.08996 0.00000 0.00000 -0.16206
100 6PX 0.00000 0.00000 -0.24050 0.77215 0.00000
101 6PY 1.74437 -0.61876 0.00000 0.00000 -0.41476
102 6PZ 0.77956 0.10365 0.00000 0.00000 -0.13749
103 7PX 0.00000 0.00000 -0.54157 1.10535 0.00000
104 7PY 0.72938 -0.03269 0.00000 0.00000 -2.09189
105 7PZ 1.56973 -0.34585 0.00000 0.00000 -1.63042
106 8D 0 0.03796 -0.13879 0.00000 0.00000 -0.17237
107 8D+1 0.00000 0.00000 -0.11911 -0.20299 0.00000
108 8D-1 0.03355 -0.00124 0.00000 0.00000 0.21533
109 8D+2 0.07268 0.04608 0.00000 0.00000 0.10962
110 8D-2 0.00000 0.00000 -0.02861 -0.11396 0.00000
111 9D 0 -0.00776 -0.25962 0.00000 0.00000 0.29666
112 9D+1 0.00000 0.00000 0.13380 -0.00678 0.00000
113 9D-1 -0.27347 0.22240 0.00000 0.00000 -0.26093
114 9D+2 0.08544 0.20428 0.00000 0.00000 -0.03038
115 9D-2 0.00000 0.00000 0.50672 -0.33791 0.00000
116 4 H 1S -0.20559 -0.19655 0.00000 0.00154 -0.00089
117 2S 3.35411 -0.01331 0.00000 2.50333 -1.44530
118 3S 3.26848 0.25943 0.00000 10.25218 -5.91910
119 4S 0.17107 0.01370 0.00000 0.12233 -0.07063
120 5PX 0.05803 0.01877 -0.08853 0.09481 0.04137
121 5PY 0.13108 0.01084 0.15334 -0.04137 -0.14259
122 5PZ 0.02350 0.08996 0.00000 -0.14034 0.08103
123 6PX 0.82741 0.53586 0.12025 0.50411 0.15475
124 6PY 0.31125 0.30938 -0.20828 -0.15475 -0.68280
125 6PZ -0.38978 0.10365 0.00000 -0.11907 0.06874
126 7PX 0.01688 0.02831 0.27078 1.84525 -0.42718
127 7PY 0.70014 0.01634 -0.46901 0.42718 -1.35198
128 7PZ -0.78486 -0.34585 0.00000 -1.41198 0.81521
129 8D 0 -0.01898 -0.13879 0.00000 -0.14928 0.08618
130 8D+1 -0.00765 0.00107 0.05955 -0.21224 0.00534
131 8D-1 0.04680 0.00062 -0.10315 -0.00534 0.20608
132 8D+2 -0.08257 -0.02304 -0.02478 0.00188 0.11288
133 8D-2 0.08964 -0.03991 0.01431 -0.11070 -0.00188
134 9D 0 0.00388 -0.25962 0.00000 0.25692 -0.14833
135 9D+1 -0.10931 -0.19260 -0.06690 0.19400 -0.11592
136 9D-1 -0.08415 -0.11120 0.11587 0.11592 -0.06015
137 9D+2 0.19552 -0.10214 0.43883 0.15947 0.24583
138 9D-2 -0.06355 -0.17692 -0.25336 -0.06169 -0.15947
139 5 H 1S -0.20559 -0.19655 0.00000 -0.00154 -0.00089
140 2S 3.35411 -0.01331 0.00000 -2.50333 -1.44530
141 3S 3.26848 0.25943 0.00000 -10.25218 -5.91910
142 4S 0.17107 0.01370 0.00000 -0.12233 -0.07063
143 5PX -0.05803 -0.01877 -0.08853 0.09481 -0.04137
144 5PY 0.13108 0.01084 -0.15334 0.04137 -0.14259
145 5PZ 0.02350 0.08996 0.00000 0.14034 0.08103
146 6PX -0.82741 -0.53586 0.12025 0.50411 -0.15475
147 6PY 0.31125 0.30938 0.20828 0.15475 -0.68280
148 6PZ -0.38978 0.10365 0.00000 0.11907 0.06874
149 7PX -0.01688 -0.02831 0.27078 1.84525 0.42718
150 7PY 0.70014 0.01634 0.46901 -0.42718 -1.35198
151 7PZ -0.78486 -0.34585 0.00000 1.41198 0.81521
152 8D 0 -0.01898 -0.13879 0.00000 0.14928 0.08618
153 8D+1 0.00765 -0.00107 0.05955 -0.21224 -0.00534
154 8D-1 0.04680 0.00062 0.10315 0.00534 0.20608
155 8D+2 -0.08257 -0.02304 0.02478 -0.00188 0.11288
156 8D-2 -0.08964 0.03991 0.01431 -0.11070 0.00188
157 9D 0 0.00388 -0.25962 0.00000 -0.25692 -0.14833
158 9D+1 0.10931 0.19260 -0.06690 0.19400 0.11592
159 9D-1 -0.08415 -0.11120 -0.11587 -0.11592 -0.06015
160 9D+2 0.19552 -0.10214 -0.43883 -0.15947 0.24583
161 9D-2 0.06355 0.17692 -0.25336 -0.06169 0.15947
162 6 H 1S 0.41118 -0.19655 0.00000 0.00000 0.00178
163 2S -6.70822 -0.01331 0.00000 0.00000 2.89060
164 3S -6.53696 0.25943 0.00000 0.00000 11.83820
165 4S -0.34213 0.01370 0.00000 0.00000 0.14126
166 5PX 0.00000 0.00000 -0.17706 -0.16648 0.00000
167 5PY -0.23159 0.02168 0.00000 0.00000 0.07093
168 5PZ 0.04700 -0.08996 0.00000 0.00000 0.16206
169 6PX 0.00000 0.00000 0.24050 -0.77215 0.00000
170 6PY -1.74437 0.61876 0.00000 0.00000 0.41476
171 6PZ -0.77956 -0.10365 0.00000 0.00000 0.13749
172 7PX 0.00000 0.00000 0.54157 -1.10535 0.00000
173 7PY -0.72938 0.03269 0.00000 0.00000 2.09189
174 7PZ -1.56973 0.34585 0.00000 0.00000 1.63042
175 8D 0 0.03796 -0.13879 0.00000 0.00000 -0.17237
176 8D+1 0.00000 0.00000 -0.11911 -0.20299 0.00000
177 8D-1 0.03355 -0.00124 0.00000 0.00000 0.21533
178 8D+2 0.07268 0.04608 0.00000 0.00000 0.10962
179 8D-2 0.00000 0.00000 -0.02861 -0.11396 0.00000
180 9D 0 -0.00776 -0.25962 0.00000 0.00000 0.29666
181 9D+1 0.00000 0.00000 0.13380 -0.00678 0.00000
182 9D-1 -0.27347 0.22240 0.00000 0.00000 -0.26093
183 9D+2 0.08544 0.20428 0.00000 0.00000 -0.03038
184 9D-2 0.00000 0.00000 0.50672 -0.33791 0.00000
185 7 H 1S -0.20559 -0.19655 0.00000 -0.00154 -0.00089
186 2S 3.35411 -0.01331 0.00000 -2.50333 -1.44530
187 3S 3.26848 0.25943 0.00000 -10.25218 -5.91910
188 4S 0.17107 0.01370 0.00000 -0.12233 -0.07063
189 5PX 0.05803 0.01877 0.08853 -0.09481 0.04137
190 5PY -0.13108 -0.01084 0.15334 -0.04137 0.14259
191 5PZ -0.02350 -0.08996 0.00000 -0.14034 -0.08103
192 6PX 0.82741 0.53586 -0.12025 -0.50411 0.15475
193 6PY -0.31125 -0.30938 -0.20828 -0.15475 0.68280
194 6PZ 0.38978 -0.10365 0.00000 -0.11907 -0.06874
195 7PX 0.01688 0.02831 -0.27078 -1.84525 -0.42718
196 7PY -0.70014 -0.01634 -0.46901 0.42718 1.35198
197 7PZ 0.78486 0.34585 0.00000 -1.41198 -0.81521
198 8D 0 -0.01898 -0.13879 0.00000 0.14928 0.08618
199 8D+1 0.00765 -0.00107 0.05955 -0.21224 -0.00534
200 8D-1 0.04680 0.00062 0.10315 0.00534 0.20608
201 8D+2 -0.08257 -0.02304 0.02478 -0.00188 0.11288
202 8D-2 -0.08964 0.03991 0.01431 -0.11070 0.00188
203 9D 0 0.00388 -0.25962 0.00000 -0.25692 -0.14833
204 9D+1 0.10931 0.19260 -0.06690 0.19400 0.11592
205 9D-1 -0.08415 -0.11120 -0.11587 -0.11592 -0.06015
206 9D+2 0.19552 -0.10214 -0.43883 -0.15947 0.24583
207 9D-2 0.06355 0.17692 -0.25336 -0.06169 0.15947
208 8 H 1S -0.20559 -0.19655 0.00000 0.00154 -0.00089
209 2S 3.35411 -0.01331 0.00000 2.50333 -1.44530
210 3S 3.26848 0.25943 0.00000 10.25218 -5.91910
211 4S 0.17107 0.01370 0.00000 0.12233 -0.07063
212 5PX -0.05803 -0.01877 0.08853 -0.09481 -0.04137
213 5PY -0.13108 -0.01084 -0.15334 0.04137 0.14259
214 5PZ -0.02350 -0.08996 0.00000 0.14034 -0.08103
215 6PX -0.82741 -0.53586 -0.12025 -0.50411 -0.15475
216 6PY -0.31125 -0.30938 0.20828 0.15475 0.68280
217 6PZ 0.38978 -0.10365 0.00000 0.11907 -0.06874
218 7PX -0.01688 -0.02831 -0.27078 -1.84525 0.42718
219 7PY -0.70014 -0.01634 0.46901 -0.42718 1.35198
220 7PZ 0.78486 0.34585 0.00000 1.41198 -0.81521
221 8D 0 -0.01898 -0.13879 0.00000 -0.14928 0.08618
222 8D+1 -0.00765 0.00107 0.05955 -0.21224 0.00534
223 8D-1 0.04680 0.00062 -0.10315 -0.00534 0.20608
224 8D+2 -0.08257 -0.02304 -0.02478 0.00188 0.11288
225 8D-2 0.08964 -0.03991 0.01431 -0.11070 -0.00188
226 9D 0 0.00388 -0.25962 0.00000 0.25692 -0.14833
227 9D+1 -0.10931 -0.19260 -0.06690 0.19400 -0.11592
228 9D-1 -0.08415 -0.11120 0.11587 0.11592 -0.06015
229 9D+2 0.19552 -0.10214 0.43883 0.15947 0.24583
230 9D-2 -0.06355 -0.17692 -0.25336 -0.06169 -0.15947
161 162 163 164 165
(A2U)--V (EU)--V (EU)--V (A2U)--V (EU)--V
Eigenvalues -- 3.71997 3.76447 3.76447 3.79749 3.81439
1 1 C 1S -0.02066 0.00000 0.00000 0.01895 0.00000
2 2S 0.26692 0.00000 0.00000 -0.16162 0.00000
3 3S 0.13177 0.00000 0.00000 -0.30712 0.00000
4 4S 5.00900 0.00000 0.00000 6.26733 0.00000
5 5S 0.30526 0.00000 0.00000 -3.68092 0.00000
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7 6PY 0.00000 0.00000 0.61417 0.00000 0.43868
8 6PZ -0.35064 0.00000 0.00000 -0.67311 0.00000
9 7PX 0.00000 3.98755 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 -3.98755 0.00000 -2.70635
11 7PZ 1.05535 0.00000 0.00000 5.86362 0.00000
12 8PX 0.00000 6.89505 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 -6.89505 0.00000 -4.58700
14 8PZ -4.47319 0.00000 0.00000 11.23804 0.00000
15 9PX 0.00000 0.62214 0.00000 0.00000 0.00000
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17 9PZ 0.04727 0.00000 0.00000 1.65408 0.00000
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22 10D-2 0.00000 0.23856 0.00000 0.00000 0.00000
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24 11D+1 0.00000 0.90357 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 -0.90357 0.00000 -2.42613
26 11D+2 0.00000 0.00000 2.89264 0.00000 -0.21742
27 11D-2 0.00000 -2.89264 0.00000 0.00000 0.00000
28 12D 0 1.17372 0.00000 0.00000 -2.10791 0.00000
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30 12D-1 0.00000 0.00000 -0.90310 0.00000 -0.43365
31 12D+2 0.00000 0.00000 0.28146 0.00000 0.27554
32 12D-2 0.00000 -0.28146 0.00000 0.00000 0.00000
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44 14F-2 0.00000 -0.90510 0.00000 0.00000 0.00000
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47 2 C 1S 0.02066 0.00000 0.00000 -0.01895 0.00000
48 2S -0.26692 0.00000 0.00000 0.16162 0.00000
49 3S -0.13177 0.00000 0.00000 0.30712 0.00000
50 4S -5.00900 0.00000 0.00000 -6.26733 0.00000
51 5S -0.30526 0.00000 0.00000 3.68092 0.00000
52 6PX 0.00000 -0.61417 0.00000 0.00000 0.00000
53 6PY 0.00000 0.00000 0.61417 0.00000 0.43868
54 6PZ -0.35064 0.00000 0.00000 -0.67311 0.00000
55 7PX 0.00000 3.98755 0.00000 0.00000 0.00000
56 7PY 0.00000 0.00000 -3.98755 0.00000 -2.70635
57 7PZ 1.05535 0.00000 0.00000 5.86362 0.00000
58 8PX 0.00000 6.89505 0.00000 0.00000 0.00000
59 8PY 0.00000 0.00000 -6.89505 0.00000 -4.58700
60 8PZ -4.47319 0.00000 0.00000 11.23804 0.00000
61 9PX 0.00000 0.62214 0.00000 0.00000 0.00000
62 9PY 0.00000 0.00000 -0.62214 0.00000 -0.19430
63 9PZ 0.04727 0.00000 0.00000 1.65408 0.00000
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65 10D+1 0.00000 -0.15303 0.00000 0.00000 0.00000
66 10D-1 0.00000 0.00000 0.15303 0.00000 -0.53728
67 10D+2 0.00000 0.00000 0.23856 0.00000 -0.38285
68 10D-2 0.00000 -0.23856 0.00000 0.00000 0.00000
69 11D 0 -1.20976 0.00000 0.00000 6.12141 0.00000
70 11D+1 0.00000 -0.90357 0.00000 0.00000 0.00000
71 11D-1 0.00000 0.00000 0.90357 0.00000 2.42613
72 11D+2 0.00000 0.00000 -2.89264 0.00000 0.21742
73 11D-2 0.00000 2.89264 0.00000 0.00000 0.00000
74 12D 0 -1.17372 0.00000 0.00000 2.10791 0.00000
75 12D+1 0.00000 -0.90310 0.00000 0.00000 0.00000
76 12D-1 0.00000 0.00000 0.90310 0.00000 0.43365
77 12D+2 0.00000 0.00000 -0.28146 0.00000 -0.27554
78 12D-2 0.00000 0.28146 0.00000 0.00000 0.00000
79 13F 0 -0.68581 0.00000 0.00000 0.15471 0.00000
80 13F+1 0.00000 -0.32008 0.00000 0.00000 0.00000
81 13F-1 0.00000 0.00000 0.32008 0.00000 -0.26111
82 13F+2 0.00000 0.00000 -0.28343 0.00000 -0.19259
83 13F-2 0.00000 0.28343 0.00000 0.00000 0.00000
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
85 13F-3 0.38664 0.00000 0.00000 -0.11246 0.00000
86 14F 0 0.97322 0.00000 0.00000 0.86587 0.00000
87 14F+1 0.00000 -0.14535 0.00000 0.00000 0.00000
88 14F-1 0.00000 0.00000 0.14535 0.00000 -0.19481
89 14F+2 0.00000 0.00000 0.90510 0.00000 2.45021
90 14F-2 0.00000 -0.90510 0.00000 0.00000 0.00000
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
92 14F-3 -0.45924 0.00000 0.00000 -1.65726 0.00000
93 3 H 1S 0.02324 0.00000 -0.03910 0.07558 0.16947
94 2S -0.14324 0.00000 5.84557 -4.99146 4.04970
95 3S 1.54889 0.00000 7.26244 -5.70437 6.09729
96 4S -0.03619 0.00000 0.69820 -0.51697 0.24396
97 5PX 0.00000 0.21030 0.00000 0.00000 0.00000
98 5PY -0.06001 0.00000 -0.07972 0.01312 0.03237
99 5PZ 0.03629 0.00000 0.09760 0.20468 0.17548
100 6PX 0.00000 0.23911 0.00000 0.00000 0.00000
101 6PY 0.32881 0.00000 -1.66586 1.04057 -1.63503
102 6PZ -0.14449 0.00000 -1.40170 1.37706 0.70870
103 7PX 0.00000 -0.55316 0.00000 0.00000 0.00000
104 7PY -0.06667 0.00000 -1.42904 1.24903 -1.60688
105 7PZ -0.62551 0.00000 -0.76106 0.96034 -0.23651
106 8D 0 -0.13460 0.00000 -0.13751 -0.01267 0.08499
107 8D+1 0.00000 0.02627 0.00000 0.00000 0.00000
108 8D-1 0.04934 0.00000 0.00932 -0.15390 -0.04783
109 8D+2 0.12399 0.00000 -0.13355 0.04332 -0.26557
110 8D-2 0.00000 -0.14778 0.00000 0.00000 0.00000
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112 9D+1 0.00000 0.01717 0.00000 0.00000 0.00000
113 9D-1 0.29142 0.00000 0.34306 -0.14153 -0.19847
114 9D+2 0.40718 0.00000 0.00555 -0.00687 -0.07541
115 9D-2 0.00000 0.02197 0.00000 0.00000 0.00000
116 4 H 1S 0.02324 -0.03386 0.01955 0.07558 -0.08473
117 2S -0.14324 5.06241 -2.92278 -4.99146 -2.02485
118 3S 1.54889 6.28946 -3.63122 -5.70437 -3.04865
119 4S -0.03619 0.60466 -0.34910 -0.51697 -0.12198
120 5PX 0.05197 0.11237 0.05654 -0.01136 0.00560
121 5PY 0.03000 -0.05654 -0.17766 -0.00656 0.02266
122 5PZ 0.03629 0.08453 -0.04880 0.20468 -0.08774
123 6PX -0.28476 1.30918 -0.61780 -0.90116 -0.71383
124 6PY -0.16441 0.61780 -0.59580 -0.52029 -0.39863
125 6PZ -0.14449 -1.21391 0.70085 1.37706 -0.35435
126 7PX 0.05774 0.93349 -0.85832 -1.08169 -0.71459
127 7PY 0.03333 0.85832 0.05761 -0.62452 -0.36917
128 7PZ -0.62551 -0.65910 0.38053 0.96034 0.11826
129 8D 0 -0.13460 -0.11908 0.06875 -0.01267 -0.04250
130 8D+1 -0.04273 -0.00042 0.01541 0.13328 0.00568
131 8D-1 -0.02467 -0.01541 -0.01737 0.07695 -0.05768
132 8D+2 -0.06199 0.12182 0.07745 -0.02166 -0.17133
133 8D-2 -0.10738 0.06321 -0.12182 -0.03752 -0.05441
134 9D 0 0.16807 0.30720 -0.17736 -0.35393 0.15546
135 9D+1 -0.25238 -0.25300 0.15598 0.12257 0.08345
136 9D-1 -0.14571 -0.15598 0.07289 0.07076 -0.34302
137 9D+2 -0.20359 -0.01192 -0.01509 0.00343 0.00527
138 9D-2 -0.35263 0.00133 0.01192 0.00595 -0.04659
139 5 H 1S 0.02324 0.03386 0.01955 0.07558 -0.08473
140 2S -0.14324 -5.06241 -2.92278 -4.99146 -2.02485
141 3S 1.54889 -6.28946 -3.63122 -5.70437 -3.04865
142 4S -0.03619 -0.60466 -0.34910 -0.51697 -0.12198
143 5PX -0.05197 0.11237 -0.05654 0.01136 -0.00560
144 5PY 0.03000 0.05654 -0.17766 -0.00656 0.02266
145 5PZ 0.03629 -0.08453 -0.04880 0.20468 -0.08774
146 6PX 0.28476 1.30918 0.61780 0.90116 0.71383
147 6PY -0.16441 -0.61780 -0.59580 -0.52029 -0.39863
148 6PZ -0.14449 1.21391 0.70085 1.37706 -0.35435
149 7PX -0.05774 0.93349 0.85832 1.08169 0.71459
150 7PY 0.03333 -0.85832 0.05761 -0.62452 -0.36917
151 7PZ -0.62551 0.65910 0.38053 0.96034 0.11826
152 8D 0 -0.13460 0.11908 0.06875 -0.01267 -0.04250
153 8D+1 0.04273 -0.00042 -0.01541 -0.13328 -0.00568
154 8D-1 -0.02467 0.01541 -0.01737 0.07695 -0.05768
155 8D+2 -0.06199 -0.12182 0.07745 -0.02166 -0.17133
156 8D-2 0.10738 0.06321 0.12182 0.03752 0.05441
157 9D 0 0.16807 -0.30720 -0.17736 -0.35393 0.15546
158 9D+1 0.25238 -0.25300 -0.15598 -0.12257 -0.08345
159 9D-1 -0.14571 0.15598 0.07289 0.07076 -0.34302
160 9D+2 -0.20359 0.01192 -0.01509 0.00343 0.00527
161 9D-2 0.35263 0.00133 -0.01192 -0.00595 0.04659
162 6 H 1S -0.02324 0.00000 0.03910 -0.07558 -0.16947
163 2S 0.14324 0.00000 -5.84557 4.99146 -4.04970
164 3S -1.54889 0.00000 -7.26244 5.70437 -6.09729
165 4S 0.03619 0.00000 -0.69820 0.51697 -0.24396
166 5PX 0.00000 0.21030 0.00000 0.00000 0.00000
167 5PY -0.06001 0.00000 -0.07972 0.01312 0.03237
168 5PZ 0.03629 0.00000 0.09760 0.20468 0.17548
169 6PX 0.00000 0.23911 0.00000 0.00000 0.00000
170 6PY 0.32881 0.00000 -1.66586 1.04057 -1.63503
171 6PZ -0.14449 0.00000 -1.40170 1.37706 0.70870
172 7PX 0.00000 -0.55316 0.00000 0.00000 0.00000
173 7PY -0.06667 0.00000 -1.42904 1.24903 -1.60688
174 7PZ -0.62551 0.00000 -0.76106 0.96034 -0.23651
175 8D 0 0.13460 0.00000 0.13751 0.01267 -0.08499
176 8D+1 0.00000 -0.02627 0.00000 0.00000 0.00000
177 8D-1 -0.04934 0.00000 -0.00932 0.15390 0.04783
178 8D+2 -0.12399 0.00000 0.13355 -0.04332 0.26557
179 8D-2 0.00000 0.14778 0.00000 0.00000 0.00000
180 9D 0 -0.16807 0.00000 -0.35473 0.35393 0.31092
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183 9D+2 -0.40718 0.00000 -0.00555 0.00687 0.07541
184 9D-2 0.00000 -0.02197 0.00000 0.00000 0.00000
185 7 H 1S -0.02324 -0.03386 -0.01955 -0.07558 0.08473
186 2S 0.14324 5.06241 2.92278 4.99146 2.02485
187 3S -1.54889 6.28946 3.63122 5.70437 3.04865
188 4S 0.03619 0.60466 0.34910 0.51697 0.12198
189 5PX -0.05197 0.11237 -0.05654 0.01136 -0.00560
190 5PY 0.03000 0.05654 -0.17766 -0.00656 0.02266
191 5PZ 0.03629 -0.08453 -0.04880 0.20468 -0.08774
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193 6PY -0.16441 -0.61780 -0.59580 -0.52029 -0.39863
194 6PZ -0.14449 1.21391 0.70085 1.37706 -0.35435
195 7PX -0.05774 0.93349 0.85832 1.08169 0.71459
196 7PY 0.03333 -0.85832 0.05761 -0.62452 -0.36917
197 7PZ -0.62551 0.65910 0.38053 0.96034 0.11826
198 8D 0 0.13460 -0.11908 -0.06875 0.01267 0.04250
199 8D+1 -0.04273 0.00042 0.01541 0.13328 0.00568
200 8D-1 0.02467 -0.01541 0.01737 -0.07695 0.05768
201 8D+2 0.06199 0.12182 -0.07745 0.02166 0.17133
202 8D-2 -0.10738 -0.06321 -0.12182 -0.03752 -0.05441
203 9D 0 -0.16807 0.30720 0.17736 0.35393 -0.15546
204 9D+1 -0.25238 0.25300 0.15598 0.12257 0.08345
205 9D-1 0.14571 -0.15598 -0.07289 -0.07076 0.34302
206 9D+2 0.20359 -0.01192 0.01509 -0.00343 -0.00527
207 9D-2 -0.35263 -0.00133 0.01192 0.00595 -0.04659
208 8 H 1S -0.02324 0.03386 -0.01955 -0.07558 0.08473
209 2S 0.14324 -5.06241 2.92278 4.99146 2.02485
210 3S -1.54889 -6.28946 3.63122 5.70437 3.04865
211 4S 0.03619 -0.60466 0.34910 0.51697 0.12198
212 5PX 0.05197 0.11237 0.05654 -0.01136 0.00560
213 5PY 0.03000 -0.05654 -0.17766 -0.00656 0.02266
214 5PZ 0.03629 0.08453 -0.04880 0.20468 -0.08774
215 6PX -0.28476 1.30918 -0.61780 -0.90116 -0.71383
216 6PY -0.16441 0.61780 -0.59580 -0.52029 -0.39863
217 6PZ -0.14449 -1.21391 0.70085 1.37706 -0.35435
218 7PX 0.05774 0.93349 -0.85832 -1.08169 -0.71459
219 7PY 0.03333 0.85832 0.05761 -0.62452 -0.36917
220 7PZ -0.62551 -0.65910 0.38053 0.96034 0.11826
221 8D 0 0.13460 0.11908 -0.06875 0.01267 0.04250
222 8D+1 0.04273 0.00042 -0.01541 -0.13328 -0.00568
223 8D-1 0.02467 0.01541 0.01737 -0.07695 0.05768
224 8D+2 0.06199 -0.12182 -0.07745 0.02166 0.17133
225 8D-2 0.10738 -0.06321 0.12182 0.03752 0.05441
226 9D 0 -0.16807 -0.30720 0.17736 0.35393 -0.15546
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228 9D-1 0.14571 0.15598 -0.07289 -0.07076 0.34302
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230 9D-2 0.35263 -0.00133 -0.01192 -0.00595 0.04659
166 167 168 169 170
(EU)--V (EU)--V (EU)--V (EG)--V (EG)--V
Eigenvalues -- 3.81439 3.93774 3.93774 3.94717 3.94717
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27 11D-2 0.21742 0.59833 0.00000 -0.70476 0.00000
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30 12D-1 0.00000 0.00000 -0.11729 0.00000 0.25392
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35 13F-1 0.00000 0.00000 -0.09000 0.00000 0.38272
36 13F+2 0.00000 0.00000 0.00422 0.00000 0.06968
37 13F-2 0.19259 0.00422 0.00000 -0.06968 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.61932 0.00000 -0.23402
44 14F-2 -2.45021 0.61932 0.00000 0.23402 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
51 5S 0.00000 0.00000 0.00000 0.00000 0.00000
52 6PX -0.43868 -0.47007 0.00000 0.29930 0.00000
53 6PY 0.00000 0.00000 -0.47007 0.00000 -0.29930
54 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
55 7PX 2.70635 2.96670 0.00000 -2.50578 0.00000
56 7PY 0.00000 0.00000 2.96670 0.00000 2.50578
57 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
58 8PX 4.58700 -1.25511 0.00000 -4.37586 0.00000
59 8PY 0.00000 0.00000 -1.25511 0.00000 4.37586
60 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
61 9PX 0.19430 -0.31438 0.00000 -0.33689 0.00000
62 9PY 0.00000 0.00000 -0.31438 0.00000 0.33689
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71 11D-1 0.00000 0.00000 0.08608 0.00000 1.31445
72 11D+2 0.00000 0.00000 -0.59833 0.00000 0.70476
73 11D-2 -0.21742 -0.59833 0.00000 -0.70476 0.00000
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75 12D+1 -0.43365 0.11729 0.00000 -0.25392 0.00000
76 12D-1 0.00000 0.00000 0.11729 0.00000 0.25392
77 12D+2 0.00000 0.00000 -0.33083 0.00000 0.09541
78 12D-2 0.27554 -0.33083 0.00000 -0.09541 0.00000
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80 13F+1 0.26111 -0.09000 0.00000 0.38272 0.00000
81 13F-1 0.00000 0.00000 -0.09000 0.00000 -0.38272
82 13F+2 0.00000 0.00000 0.00422 0.00000 -0.06968
83 13F-2 0.19259 0.00422 0.00000 0.06968 0.00000
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
87 14F+1 0.19481 0.02381 0.00000 -0.60104 0.00000
88 14F-1 0.00000 0.00000 0.02381 0.00000 0.60104
89 14F+2 0.00000 0.00000 0.61932 0.00000 0.23402
90 14F-2 -2.45021 0.61932 0.00000 -0.23402 0.00000
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
93 3 H 1S 0.00000 0.00000 0.22429 0.00000 -0.11585
94 2S 0.00000 0.00000 -1.20919 0.00000 1.66762
95 3S 0.00000 0.00000 -0.45885 0.00000 5.87742
96 4S 0.00000 0.00000 0.21012 0.00000 0.43858
97 5PX -0.01942 -0.04171 0.00000 0.15049 0.00000
98 5PY 0.00000 0.00000 -0.30063 0.00000 0.24839
99 5PZ 0.00000 0.00000 -0.05101 0.00000 0.14453
100 6PX -0.01350 -0.54395 0.00000 -0.06887 0.00000
101 6PY 0.00000 0.00000 1.82177 0.00000 -1.27893
102 6PZ 0.00000 0.00000 0.83468 0.00000 -1.02285
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107 8D+1 0.06096 0.04708 0.00000 -0.25946 0.00000
108 8D-1 0.00000 0.00000 0.00159 0.00000 0.04533
109 8D+2 0.00000 0.00000 -0.10691 0.00000 -0.17999
110 8D-2 0.13992 0.04108 0.00000 0.06360 0.00000
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113 9D-1 0.00000 0.00000 -0.59454 0.00000 0.43401
114 9D+2 0.00000 0.00000 0.65111 0.00000 -0.17000
115 9D-2 -0.03217 0.23901 0.00000 -0.08139 0.00000
116 4 H 1S 0.14676 -0.19424 -0.11214 -0.10033 0.05793
117 2S 3.50714 1.04719 0.60459 1.44420 -0.83381
118 3S 5.28041 0.39738 0.22943 5.08999 -2.93871
119 4S 0.21128 -0.18197 -0.10506 0.37983 -0.21929
120 5PX -0.02913 -0.23590 -0.11212 -0.14867 0.17272
121 5PY -0.00560 -0.11212 -0.10644 -0.17272 -0.05077
122 5PZ 0.15197 0.04417 0.02550 0.12517 -0.07226
123 6PX 1.22290 1.23034 1.02439 0.94198 -0.58361
124 6PY 0.71383 1.02439 0.04748 0.58361 -0.26808
125 6PZ 0.61375 -0.72285 -0.41734 -0.88581 0.51142
126 7PX 1.19431 0.74254 0.35958 1.23529 -0.76976
127 7PY 0.71459 0.35958 0.32733 0.76976 -0.34644
128 7PZ -0.20483 -0.16246 -0.09379 -0.82711 0.47753
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131 8D-1 -0.00568 -0.01970 0.03571 0.09272 0.20593
132 8D+2 0.05441 -0.06408 0.00408 0.05040 -0.09270
133 8D-2 0.23415 -0.06992 -0.06408 0.15089 -0.05040
134 9D 0 -0.26927 -0.23031 -0.13297 0.05282 -0.03049
135 9D+1 0.24665 -0.45200 -0.24690 -0.31511 0.20594
136 9D-1 -0.08345 -0.24690 -0.16690 -0.20594 0.07732
137 9D+2 0.04659 0.17844 0.34204 0.10885 0.01854
138 9D-2 0.04852 0.54809 0.17844 0.10715 -0.10885
139 5 H 1S -0.14676 0.19424 -0.11214 0.10033 0.05793
140 2S -3.50714 -1.04719 0.60459 -1.44420 -0.83381
141 3S -5.28041 -0.39738 0.22943 -5.08999 -2.93871
142 4S -0.21128 0.18197 -0.10506 -0.37983 -0.21929
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144 5PY 0.00560 0.11212 -0.10644 0.17272 -0.05077
145 5PZ -0.15197 -0.04417 0.02550 -0.12517 -0.07226
146 6PX 1.22290 1.23034 -1.02439 0.94198 0.58361
147 6PY -0.71383 -1.02439 0.04748 -0.58361 -0.26808
148 6PZ -0.61375 0.72285 -0.41734 0.88581 0.51142
149 7PX 1.19431 0.74254 -0.35958 1.23529 0.76976
150 7PY -0.71459 -0.35958 0.32733 -0.76976 -0.34644
151 7PZ 0.20483 0.16246 -0.09379 0.82711 0.47753
152 8D 0 -0.07360 -0.03581 0.02068 -0.17160 -0.09907
153 8D+1 0.05112 0.01297 0.01970 -0.09886 0.09272
154 8D-1 0.00568 0.01970 0.03571 -0.09272 0.20593
155 8D+2 -0.05441 0.06408 0.00408 -0.05040 -0.09270
156 8D-2 0.23415 -0.06992 0.06408 0.15089 0.05040
157 9D 0 0.26927 0.23031 -0.13297 -0.05282 -0.03049
158 9D+1 0.24665 -0.45200 0.24690 -0.31511 -0.20594
159 9D-1 0.08345 0.24690 -0.16690 0.20594 0.07732
160 9D+2 -0.04659 -0.17844 0.34204 -0.10885 0.01854
161 9D-2 0.04852 0.54809 -0.17844 0.10715 0.10885
162 6 H 1S 0.00000 0.00000 -0.22429 0.00000 -0.11585
163 2S 0.00000 0.00000 1.20919 0.00000 1.66762
164 3S 0.00000 0.00000 0.45885 0.00000 5.87742
165 4S 0.00000 0.00000 -0.21012 0.00000 0.43858
166 5PX -0.01942 -0.04171 0.00000 -0.15049 0.00000
167 5PY 0.00000 0.00000 -0.30063 0.00000 -0.24839
168 5PZ 0.00000 0.00000 -0.05101 0.00000 -0.14453
169 6PX -0.01350 -0.54395 0.00000 0.06887 0.00000
170 6PY 0.00000 0.00000 1.82177 0.00000 1.27893
171 6PZ 0.00000 0.00000 0.83468 0.00000 1.02285
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173 7PY 0.00000 0.00000 0.95014 0.00000 1.67971
174 7PZ 0.00000 0.00000 0.18759 0.00000 0.95506
175 8D 0 0.00000 0.00000 0.04135 0.00000 0.19815
176 8D+1 -0.06096 -0.04708 0.00000 -0.25946 0.00000
177 8D-1 0.00000 0.00000 -0.00159 0.00000 0.04533
178 8D+2 0.00000 0.00000 0.10691 0.00000 -0.17999
179 8D-2 -0.13992 -0.04108 0.00000 0.06360 0.00000
180 9D 0 0.00000 0.00000 -0.26594 0.00000 0.06099
181 9D+1 -0.39120 0.02435 0.00000 0.04158 0.00000
182 9D-1 0.00000 0.00000 0.59454 0.00000 0.43401
183 9D+2 0.00000 0.00000 -0.65111 0.00000 -0.17000
184 9D-2 0.03217 -0.23901 0.00000 -0.08139 0.00000
185 7 H 1S 0.14676 -0.19424 0.11214 0.10033 0.05793
186 2S 3.50714 1.04719 -0.60459 -1.44420 -0.83381
187 3S 5.28041 0.39738 -0.22943 -5.08999 -2.93871
188 4S 0.21128 -0.18197 0.10506 -0.37983 -0.21929
189 5PX -0.02913 -0.23590 0.11212 0.14867 0.17272
190 5PY 0.00560 0.11212 -0.10644 -0.17272 0.05077
191 5PZ -0.15197 -0.04417 0.02550 0.12517 0.07226
192 6PX 1.22290 1.23034 -1.02439 -0.94198 -0.58361
193 6PY -0.71383 -1.02439 0.04748 0.58361 0.26808
194 6PZ -0.61375 0.72285 -0.41734 -0.88581 -0.51142
195 7PX 1.19431 0.74254 -0.35958 -1.23529 -0.76976
196 7PY -0.71459 -0.35958 0.32733 0.76976 0.34644
197 7PZ 0.20483 0.16246 -0.09379 -0.82711 -0.47753
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200 8D-1 -0.00568 -0.01970 -0.03571 -0.09272 0.20593
201 8D+2 0.05441 -0.06408 -0.00408 -0.05040 -0.09270
202 8D-2 -0.23415 0.06992 -0.06408 0.15089 0.05040
203 9D 0 -0.26927 -0.23031 0.13297 -0.05282 -0.03049
204 9D+1 -0.24665 0.45200 -0.24690 -0.31511 -0.20594
205 9D-1 -0.08345 -0.24690 0.16690 0.20594 0.07732
206 9D+2 0.04659 0.17844 -0.34204 -0.10885 0.01854
207 9D-2 -0.04852 -0.54809 0.17844 0.10715 0.10885
208 8 H 1S -0.14676 0.19424 0.11214 -0.10033 0.05793
209 2S -3.50714 -1.04719 -0.60459 1.44420 -0.83381
210 3S -5.28041 -0.39738 -0.22943 5.08999 -2.93871
211 4S -0.21128 0.18197 0.10506 0.37983 -0.21929
212 5PX -0.02913 -0.23590 -0.11212 0.14867 -0.17272
213 5PY -0.00560 -0.11212 -0.10644 0.17272 0.05077
214 5PZ 0.15197 0.04417 0.02550 -0.12517 0.07226
215 6PX 1.22290 1.23034 1.02439 -0.94198 0.58361
216 6PY 0.71383 1.02439 0.04748 -0.58361 0.26808
217 6PZ 0.61375 -0.72285 -0.41734 0.88581 -0.51142
218 7PX 1.19431 0.74254 0.35958 -1.23529 0.76976
219 7PY 0.71459 0.35958 0.32733 -0.76976 0.34644
220 7PZ -0.20483 -0.16246 -0.09379 0.82711 -0.47753
221 8D 0 -0.07360 -0.03581 -0.02068 0.17160 -0.09907
222 8D+1 -0.05112 -0.01297 0.01970 -0.09886 -0.09272
223 8D-1 0.00568 0.01970 -0.03571 0.09272 0.20593
224 8D+2 -0.05441 0.06408 -0.00408 0.05040 -0.09270
225 8D-2 -0.23415 0.06992 0.06408 0.15089 -0.05040
226 9D 0 0.26927 0.23031 0.13297 0.05282 -0.03049
227 9D+1 -0.24665 0.45200 0.24690 -0.31511 0.20594
228 9D-1 0.08345 0.24690 0.16690 -0.20594 0.07732
229 9D+2 -0.04659 -0.17844 -0.34204 0.10885 0.01854
230 9D-2 -0.04852 -0.54809 -0.17844 0.10715 -0.10885
171 172 173 174 175
(EG)--V (EG)--V (A1U)--V (A1G)--V (EU)--V
Eigenvalues -- 3.98089 3.98089 4.09043 4.11183 4.15541
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2 2S 0.00000 0.00000 0.00000 -0.56830 0.00000
3 3S 0.00000 0.00000 0.00000 -0.85830 0.00000
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9 7PX 0.00000 4.16836 0.00000 0.00000 2.90524
10 7PY 4.16836 0.00000 0.00000 0.00000 0.00000
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12 8PX 0.00000 -1.02066 0.00000 0.00000 1.83503
13 8PY -1.02066 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 2.59200 0.00000
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24 11D+1 0.00000 0.41619 0.00000 0.00000 0.90069
25 11D-1 0.41619 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.24378 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.24378 0.00000 0.00000 -1.11575
28 12D 0 0.00000 0.00000 0.00000 -0.05121 0.00000
29 12D+1 0.00000 1.01260 0.00000 0.00000 -0.88414
30 12D-1 1.01260 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.09516 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.09516 0.00000 0.00000 -1.53759
33 13F 0 0.00000 0.00000 0.00000 0.25972 0.00000
34 13F+1 0.00000 0.19936 0.00000 0.00000 0.01850
35 13F-1 0.19936 0.00000 0.00000 0.00000 0.00000
36 13F+2 -0.20719 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 -0.20719 0.00000 0.00000 -0.26922
38 13F+3 0.00000 0.00000 0.09832 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.32427 0.00000
40 14F 0 0.00000 0.00000 0.00000 -1.20167 0.00000
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42 14F-1 0.10639 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.51447 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.51447 0.00000 0.00000 0.45597
45 14F+3 0.00000 0.00000 0.15190 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 -0.94886 0.00000
47 2 C 1S 0.00000 0.00000 0.00000 0.02596 0.00000
48 2S 0.00000 0.00000 0.00000 -0.56830 0.00000
49 3S 0.00000 0.00000 0.00000 -0.85830 0.00000
50 4S 0.00000 0.00000 0.00000 13.32031 0.00000
51 5S 0.00000 0.00000 0.00000 0.51067 0.00000
52 6PX 0.00000 0.62200 0.00000 0.00000 -0.27902
53 6PY 0.62200 0.00000 0.00000 0.00000 0.00000
54 6PZ 0.00000 0.00000 0.00000 0.42085 0.00000
55 7PX 0.00000 -4.16836 0.00000 0.00000 2.90524
56 7PY -4.16836 0.00000 0.00000 0.00000 0.00000
57 7PZ 0.00000 0.00000 0.00000 -2.17229 0.00000
58 8PX 0.00000 1.02066 0.00000 0.00000 1.83503
59 8PY 1.02066 0.00000 0.00000 0.00000 0.00000
60 8PZ 0.00000 0.00000 0.00000 -2.59200 0.00000
61 9PX 0.00000 0.06513 0.00000 0.00000 0.26910
62 9PY 0.06513 0.00000 0.00000 0.00000 0.00000
63 9PZ 0.00000 0.00000 0.00000 -0.33897 0.00000
64 10D 0 0.00000 0.00000 0.00000 -0.23462 0.00000
65 10D+1 0.00000 0.16016 0.00000 0.00000 0.14775
66 10D-1 0.16016 0.00000 0.00000 0.00000 0.00000
67 10D+2 -0.51540 0.00000 0.00000 0.00000 0.00000
68 10D-2 0.00000 -0.51540 0.00000 0.00000 0.11373
69 11D 0 0.00000 0.00000 0.00000 0.26651 0.00000
70 11D+1 0.00000 0.41619 0.00000 0.00000 -0.90069
71 11D-1 0.41619 0.00000 0.00000 0.00000 0.00000
72 11D+2 0.24378 0.00000 0.00000 0.00000 0.00000
73 11D-2 0.00000 0.24378 0.00000 0.00000 1.11575
74 12D 0 0.00000 0.00000 0.00000 -0.05121 0.00000
75 12D+1 0.00000 1.01260 0.00000 0.00000 0.88414
76 12D-1 1.01260 0.00000 0.00000 0.00000 0.00000
77 12D+2 0.09516 0.00000 0.00000 0.00000 0.00000
78 12D-2 0.00000 0.09516 0.00000 0.00000 1.53759
79 13F 0 0.00000 0.00000 0.00000 -0.25972 0.00000
80 13F+1 0.00000 -0.19936 0.00000 0.00000 0.01850
81 13F-1 -0.19936 0.00000 0.00000 0.00000 0.00000
82 13F+2 0.20719 0.00000 0.00000 0.00000 0.00000
83 13F-2 0.00000 0.20719 0.00000 0.00000 -0.26922
84 13F+3 0.00000 0.00000 0.09832 0.00000 0.00000
85 13F-3 0.00000 0.00000 0.00000 -0.32427 0.00000
86 14F 0 0.00000 0.00000 0.00000 1.20167 0.00000
87 14F+1 0.00000 -0.10639 0.00000 0.00000 -0.52220
88 14F-1 -0.10639 0.00000 0.00000 0.00000 0.00000
89 14F+2 -0.51447 0.00000 0.00000 0.00000 0.00000
90 14F-2 0.00000 -0.51447 0.00000 0.00000 0.45597
91 14F+3 0.00000 0.00000 0.15190 0.00000 0.00000
92 14F-3 0.00000 0.00000 0.00000 0.94886 0.00000
93 3 H 1S 0.15954 0.00000 0.00000 0.42881 0.00000
94 2S -2.36483 0.00000 0.00000 -3.48626 0.00000
95 3S -2.65063 0.00000 0.00000 -2.37890 0.00000
96 4S -0.29461 0.00000 0.00000 -0.05886 0.00000
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100 6PX 0.00000 -0.53073 0.34715 0.00000 -0.14206
101 6PY 2.24782 0.00000 0.00000 0.62804 0.00000
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103 7PX 0.00000 -0.18528 0.36568 0.00000 0.75505
104 7PY 1.08152 0.00000 0.00000 0.81513 0.00000
105 7PZ 0.29402 0.00000 0.00000 -0.07136 0.00000
106 8D 0 0.31967 0.00000 0.00000 -0.16353 0.00000
107 8D+1 0.00000 0.08543 -0.31183 0.00000 -0.31474
108 8D-1 -0.09163 0.00000 0.00000 0.08106 0.00000
109 8D+2 -0.13331 0.00000 0.00000 -0.14877 0.00000
110 8D-2 0.00000 0.00043 0.31460 0.00000 0.02906
111 9D 0 -0.03409 0.00000 0.00000 0.17382 0.00000
112 9D+1 0.00000 -0.11332 0.09217 0.00000 0.22743
113 9D-1 -0.36393 0.00000 0.00000 0.11410 0.00000
114 9D+2 0.72671 0.00000 0.00000 0.06435 0.00000
115 9D-2 0.00000 0.30754 -0.32843 0.00000 -0.02549
116 4 H 1S -0.07977 -0.13816 0.00000 0.42881 0.07943
117 2S 1.18241 2.04800 0.00000 -3.48626 2.45232
118 3S 1.32531 2.29551 0.00000 -2.37890 3.35508
119 4S 0.14730 0.25514 0.00000 -0.05886 0.28821
120 5PX -0.07388 -0.17489 0.05448 -0.06533 -0.07094
121 5PY -0.08958 -0.07388 -0.09435 -0.03772 -0.04216
122 5PZ 0.03568 0.06180 0.00000 0.12739 0.12895
123 6PX 1.20315 1.55318 -0.17357 -0.54390 1.03641
124 6PY 0.16391 1.20315 0.30064 -0.31402 0.68039
125 6PZ -0.44422 -0.76942 0.00000 -0.13088 -0.80637
126 7PX 0.54854 0.76482 -0.18284 -0.70592 0.63270
127 7PY 0.13142 0.54854 0.31669 -0.40756 -0.07064
128 7PZ -0.14701 -0.25463 0.00000 -0.07136 -0.79990
129 8D 0 -0.15983 -0.27684 0.00000 -0.16353 -0.33496
130 8D+1 -0.07667 -0.04737 0.15591 -0.07020 -0.35905
131 8D-1 0.04117 -0.07667 -0.27005 -0.04053 -0.02558
132 8D+2 -0.03301 -0.05791 0.27245 0.07438 -0.05815
133 8D-2 -0.05791 -0.09988 -0.15730 0.12884 -0.07166
134 9D 0 0.01705 0.02953 0.00000 0.17382 -0.04165
135 9D+1 -0.10852 -0.30128 -0.04608 -0.09881 0.10415
136 9D-1 -0.17597 -0.10852 0.07982 -0.05705 -0.07118
137 9D+2 0.41233 0.18151 -0.28443 -0.03218 0.14736
138 9D-2 0.18151 0.62192 0.16421 -0.05573 0.22975
139 5 H 1S -0.07977 0.13816 0.00000 0.42881 -0.07943
140 2S 1.18241 -2.04800 0.00000 -3.48626 -2.45232
141 3S 1.32531 -2.29551 0.00000 -2.37890 -3.35508
142 4S 0.14730 -0.25514 0.00000 -0.05886 -0.28821
143 5PX 0.07388 -0.17489 0.05448 0.06533 -0.07094
144 5PY -0.08958 0.07388 0.09435 -0.03772 0.04216
145 5PZ 0.03568 -0.06180 0.00000 0.12739 -0.12895
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228 9D-1 0.18634 0.11396 -0.09738 -0.44655 0.03275
229 9D+2 0.05959 -0.20678 -0.24765 -0.21431 0.24373
230 9D-2 0.14736 0.11939 -0.07165 0.24765 0.08817
181 182 183 184 185
(EG)--V (A2U)--V (A1G)--V (EG)--V (EG)--V
Eigenvalues -- 4.21491 4.45950 4.47276 4.51697 4.51697
1 1 C 1S 0.00000 0.03737 0.04853 0.00000 0.00000
2 2S 0.00000 -0.74970 -0.21994 0.00000 0.00000
3 3S 0.00000 -1.05901 -0.23689 0.00000 0.00000
4 4S 0.00000 27.87238 0.42173 0.00000 0.00000
5 5S 0.00000 3.88140 0.46937 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 -0.44909 0.00000
7 6PY 0.52140 0.00000 0.00000 0.00000 0.44909
8 6PZ 0.00000 0.00811 0.17636 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 3.20334 0.00000
10 7PY -5.28766 0.00000 0.00000 0.00000 -3.20334
11 7PZ 0.00000 -0.92534 1.31235 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 2.36422 0.00000
13 8PY -6.69925 0.00000 0.00000 0.00000 -2.36422
14 8PZ 0.00000 -6.67332 -1.50683 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.14265 0.00000
16 9PY -0.07098 0.00000 0.00000 0.00000 -0.14265
17 9PZ 0.00000 -0.68171 -0.13398 0.00000 0.00000
18 10D 0 0.00000 -0.14945 -0.53891 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 -0.62249 0.00000
20 10D-1 0.09590 0.00000 0.00000 0.00000 0.62249
21 10D+2 -0.19606 0.00000 0.00000 0.00000 0.19440
22 10D-2 0.00000 0.00000 0.00000 -0.19440 0.00000
23 11D 0 0.00000 1.27993 1.87459 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 4.21171 0.00000
25 11D-1 -3.61647 0.00000 0.00000 0.00000 -4.21171
26 11D+2 3.96270 0.00000 0.00000 0.00000 1.55485
27 11D-2 0.00000 0.00000 0.00000 -1.55485 0.00000
28 12D 0 0.00000 1.52382 0.12526 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 -1.06148 0.00000
30 12D-1 -1.73715 0.00000 0.00000 0.00000 1.06148
31 12D+2 1.20577 0.00000 0.00000 0.00000 0.09276
32 12D-2 0.00000 0.00000 0.00000 -0.09276 0.00000
33 13F 0 0.00000 0.02902 -0.12922 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.09981 0.00000
35 13F-1 -0.04466 0.00000 0.00000 0.00000 -0.09981
36 13F+2 0.56343 0.00000 0.00000 0.00000 -0.05689
37 13F-2 0.00000 0.00000 0.00000 0.05689 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.49448 -0.15789 0.00000 0.00000
40 14F 0 0.00000 -1.08586 -0.30065 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 -0.57185 0.00000
42 14F-1 0.65698 0.00000 0.00000 0.00000 0.57185
43 14F+2 0.97113 0.00000 0.00000 0.00000 0.83485
44 14F-2 0.00000 0.00000 0.00000 -0.83485 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 -0.89351 0.31795 0.00000 0.00000
47 2 C 1S 0.00000 -0.03737 0.04853 0.00000 0.00000
48 2S 0.00000 0.74970 -0.21994 0.00000 0.00000
49 3S 0.00000 1.05901 -0.23689 0.00000 0.00000
50 4S 0.00000 -27.87238 0.42173 0.00000 0.00000
51 5S 0.00000 -3.88140 0.46937 0.00000 0.00000
52 6PX 0.00000 0.00000 0.00000 0.44909 0.00000
53 6PY -0.52140 0.00000 0.00000 0.00000 -0.44909
54 6PZ 0.00000 0.00811 -0.17636 0.00000 0.00000
55 7PX 0.00000 0.00000 0.00000 -3.20334 0.00000
56 7PY 5.28766 0.00000 0.00000 0.00000 3.20334
57 7PZ 0.00000 -0.92534 -1.31235 0.00000 0.00000
58 8PX 0.00000 0.00000 0.00000 -2.36422 0.00000
59 8PY 6.69925 0.00000 0.00000 0.00000 2.36422
60 8PZ 0.00000 -6.67332 1.50683 0.00000 0.00000
61 9PX 0.00000 0.00000 0.00000 -0.14265 0.00000
62 9PY 0.07098 0.00000 0.00000 0.00000 0.14265
63 9PZ 0.00000 -0.68171 0.13398 0.00000 0.00000
64 10D 0 0.00000 0.14945 -0.53891 0.00000 0.00000
65 10D+1 0.00000 0.00000 0.00000 -0.62249 0.00000
66 10D-1 0.09590 0.00000 0.00000 0.00000 0.62249
67 10D+2 -0.19606 0.00000 0.00000 0.00000 0.19440
68 10D-2 0.00000 0.00000 0.00000 -0.19440 0.00000
69 11D 0 0.00000 -1.27993 1.87459 0.00000 0.00000
70 11D+1 0.00000 0.00000 0.00000 4.21171 0.00000
71 11D-1 -3.61647 0.00000 0.00000 0.00000 -4.21171
72 11D+2 3.96270 0.00000 0.00000 0.00000 1.55485
73 11D-2 0.00000 0.00000 0.00000 -1.55485 0.00000
74 12D 0 0.00000 -1.52382 0.12526 0.00000 0.00000
75 12D+1 0.00000 0.00000 0.00000 -1.06148 0.00000
76 12D-1 -1.73715 0.00000 0.00000 0.00000 1.06148
77 12D+2 1.20577 0.00000 0.00000 0.00000 0.09276
78 12D-2 0.00000 0.00000 0.00000 -0.09276 0.00000
79 13F 0 0.00000 0.02902 0.12922 0.00000 0.00000
80 13F+1 0.00000 0.00000 0.00000 -0.09981 0.00000
81 13F-1 0.04466 0.00000 0.00000 0.00000 0.09981
82 13F+2 -0.56343 0.00000 0.00000 0.00000 0.05689
83 13F-2 0.00000 0.00000 0.00000 -0.05689 0.00000
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
85 13F-3 0.00000 0.49448 0.15789 0.00000 0.00000
86 14F 0 0.00000 -1.08586 0.30065 0.00000 0.00000
87 14F+1 0.00000 0.00000 0.00000 0.57185 0.00000
88 14F-1 -0.65698 0.00000 0.00000 0.00000 -0.57185
89 14F+2 -0.97113 0.00000 0.00000 0.00000 -0.83485
90 14F-2 0.00000 0.00000 0.00000 0.83485 0.00000
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
92 14F-3 0.00000 -0.89351 -0.31795 0.00000 0.00000
93 3 H 1S 0.28962 0.45916 0.04672 0.00000 0.08914
94 2S 8.74083 -3.44839 0.13378 0.00000 5.74952
95 3S 11.27067 -1.10844 -0.33239 0.00000 0.07680
96 4S 0.27362 0.05830 -0.04013 0.00000 0.14027
97 5PX 0.00000 0.00000 0.00000 -0.04671 0.00000
98 5PY 0.08012 0.14848 -0.11768 0.00000 -0.00577
99 5PZ -0.08755 0.11631 -0.12684 0.00000 -0.21750
100 6PX 0.00000 0.00000 0.00000 -0.11741 0.00000
101 6PY -3.59670 0.14843 0.52065 0.00000 -2.29866
102 6PZ -0.92479 -0.22308 -0.19821 0.00000 0.18132
103 7PX 0.00000 0.00000 0.00000 0.14762 0.00000
104 7PY -2.60121 0.36280 0.07410 0.00000 -0.28192
105 7PZ -0.61676 -0.30364 0.20154 0.00000 0.06837
106 8D 0 -0.01768 0.03292 -0.24384 0.00000 0.18604
107 8D+1 0.00000 0.00000 0.00000 -0.39159 0.00000
108 8D-1 0.07688 0.12231 0.18211 0.00000 0.11803
109 8D+2 -0.44259 -0.29258 0.27610 0.00000 -0.01483
110 8D-2 0.00000 0.00000 0.00000 0.22969 0.00000
111 9D 0 -0.39985 0.12220 0.22409 0.00000 -0.58130
112 9D+1 0.00000 0.00000 0.00000 0.25877 0.00000
113 9D-1 0.20801 0.33393 0.01775 0.00000 -0.17827
114 9D+2 -0.22889 -0.09781 0.11695 0.00000 -0.26032
115 9D-2 0.00000 0.00000 0.00000 -0.01085 0.00000
116 4 H 1S -0.14481 0.45916 0.04672 0.07719 -0.04457
117 2S -4.37042 -3.44839 0.13378 4.97923 -2.87476
118 3S -5.63533 -1.10844 -0.33239 0.06651 -0.03840
119 4S -0.13681 0.05830 -0.04013 0.12148 -0.07014
120 5PX 0.09545 -0.12859 0.10191 -0.00735 -0.02272
121 5PY -0.08520 -0.07424 0.05884 0.02272 0.03359
122 5PZ 0.04377 0.11631 -0.12684 -0.18836 0.10875
123 6PX -1.32245 -0.12854 -0.45090 1.69464 -1.04619
124 6PY -1.30614 -0.07421 -0.26033 1.04619 -0.48661
125 6PZ 0.46239 -0.22308 -0.19821 0.15703 -0.09066
126 7PX -0.95374 -0.31420 -0.06417 0.24834 -0.05815
127 7PY -0.94928 -0.18140 -0.03705 0.05815 -0.18119
128 7PZ 0.30838 -0.30364 0.20154 0.05921 -0.03418
129 8D 0 0.00884 0.03292 -0.24384 0.16112 -0.09302
130 8D+1 0.16727 -0.10593 -0.15771 -0.18642 -0.11846
131 8D-1 -0.21285 -0.06116 -0.09106 0.11846 0.32320
132 8D+2 -0.14185 0.14629 -0.13805 -0.09304 -0.17598
133 8D-2 -0.17363 0.25338 -0.23911 0.06855 0.09304
134 9D 0 0.19992 0.12220 0.22409 -0.50342 0.29065
135 9D+1 -0.03275 -0.28919 -0.01537 0.19840 0.03486
136 9D-1 0.26473 -0.16696 -0.00887 -0.03486 -0.23865
137 9D+2 0.19326 0.04890 -0.05847 0.11742 -0.05694
138 9D-2 -0.24373 0.08471 -0.10128 0.19253 -0.11742
139 5 H 1S -0.14481 0.45916 0.04672 -0.07719 -0.04457
140 2S -4.37042 -3.44839 0.13378 -4.97923 -2.87476
141 3S -5.63533 -1.10844 -0.33239 -0.06651 -0.03840
142 4S -0.13681 0.05830 -0.04013 -0.12148 -0.07014
143 5PX -0.09545 0.12859 -0.10191 -0.00735 0.02272
144 5PY -0.08520 -0.07424 0.05884 -0.02272 0.03359
145 5PZ 0.04377 0.11631 -0.12684 0.18836 0.10875
146 6PX 1.32245 0.12854 0.45090 1.69464 1.04619
147 6PY -1.30614 -0.07421 -0.26033 -1.04619 -0.48661
148 6PZ 0.46239 -0.22308 -0.19821 -0.15703 -0.09066
149 7PX 0.95374 0.31420 0.06417 0.24834 0.05815
150 7PY -0.94928 -0.18140 -0.03705 -0.05815 -0.18119
151 7PZ 0.30838 -0.30364 0.20154 -0.05921 -0.03418
152 8D 0 0.00884 0.03292 -0.24384 -0.16112 -0.09302
153 8D+1 -0.16727 0.10593 0.15771 -0.18642 0.11846
154 8D-1 -0.21285 -0.06116 -0.09106 -0.11846 0.32320
155 8D+2 -0.14185 0.14629 -0.13805 0.09304 -0.17598
156 8D-2 0.17363 -0.25338 0.23911 0.06855 -0.09304
157 9D 0 0.19992 0.12220 0.22409 0.50342 0.29065
158 9D+1 0.03275 0.28919 0.01537 0.19840 -0.03486
159 9D-1 0.26473 -0.16696 -0.00887 0.03486 -0.23865
160 9D+2 0.19326 0.04890 -0.05847 -0.11742 -0.05694
161 9D-2 0.24373 -0.08471 0.10128 0.19253 0.11742
162 6 H 1S 0.28962 -0.45916 0.04672 0.00000 0.08914
163 2S 8.74083 3.44839 0.13378 0.00000 5.74952
164 3S 11.27067 1.10844 -0.33239 0.00000 0.07680
165 4S 0.27362 -0.05830 -0.04013 0.00000 0.14027
166 5PX 0.00000 0.00000 0.00000 0.04671 0.00000
167 5PY -0.08012 0.14848 0.11768 0.00000 0.00577
168 5PZ 0.08755 0.11631 0.12684 0.00000 0.21750
169 6PX 0.00000 0.00000 0.00000 0.11741 0.00000
170 6PY 3.59670 0.14843 -0.52065 0.00000 2.29866
171 6PZ 0.92479 -0.22308 0.19821 0.00000 -0.18132
172 7PX 0.00000 0.00000 0.00000 -0.14762 0.00000
173 7PY 2.60121 0.36280 -0.07410 0.00000 0.28192
174 7PZ 0.61676 -0.30364 -0.20154 0.00000 -0.06837
175 8D 0 -0.01768 -0.03292 -0.24384 0.00000 0.18604
176 8D+1 0.00000 0.00000 0.00000 -0.39159 0.00000
177 8D-1 0.07688 -0.12231 0.18211 0.00000 0.11803
178 8D+2 -0.44259 0.29258 0.27610 0.00000 -0.01483
179 8D-2 0.00000 0.00000 0.00000 0.22969 0.00000
180 9D 0 -0.39985 -0.12220 0.22409 0.00000 -0.58130
181 9D+1 0.00000 0.00000 0.00000 0.25877 0.00000
182 9D-1 0.20801 -0.33393 0.01775 0.00000 -0.17827
183 9D+2 -0.22889 0.09781 0.11695 0.00000 -0.26032
184 9D-2 0.00000 0.00000 0.00000 -0.01085 0.00000
185 7 H 1S -0.14481 -0.45916 0.04672 -0.07719 -0.04457
186 2S -4.37042 3.44839 0.13378 -4.97923 -2.87476
187 3S -5.63533 1.10844 -0.33239 -0.06651 -0.03840
188 4S -0.13681 -0.05830 -0.04013 -0.12148 -0.07014
189 5PX 0.09545 0.12859 0.10191 0.00735 -0.02272
190 5PY 0.08520 -0.07424 -0.05884 0.02272 -0.03359
191 5PZ -0.04377 0.11631 0.12684 -0.18836 -0.10875
192 6PX -1.32245 0.12854 -0.45090 -1.69464 -1.04619
193 6PY 1.30614 -0.07421 0.26033 1.04619 0.48661
194 6PZ -0.46239 -0.22308 0.19821 0.15703 0.09066
195 7PX -0.95374 0.31420 -0.06417 -0.24834 -0.05815
196 7PY 0.94928 -0.18140 0.03705 0.05815 0.18119
197 7PZ -0.30838 -0.30364 -0.20154 0.05921 0.03418
198 8D 0 0.00884 -0.03292 -0.24384 -0.16112 -0.09302
199 8D+1 -0.16727 -0.10593 0.15771 -0.18642 0.11846
200 8D-1 -0.21285 0.06116 -0.09106 -0.11846 0.32320
201 8D+2 -0.14185 -0.14629 -0.13805 0.09304 -0.17598
202 8D-2 0.17363 0.25338 0.23911 0.06855 -0.09304
203 9D 0 0.19992 -0.12220 0.22409 0.50342 0.29065
204 9D+1 0.03275 -0.28919 0.01537 0.19840 -0.03486
205 9D-1 0.26473 0.16696 -0.00887 0.03486 -0.23865
206 9D+2 0.19326 -0.04890 -0.05847 -0.11742 -0.05694
207 9D-2 0.24373 0.08471 0.10128 0.19253 0.11742
208 8 H 1S -0.14481 -0.45916 0.04672 0.07719 -0.04457
209 2S -4.37042 3.44839 0.13378 4.97923 -2.87476
210 3S -5.63533 1.10844 -0.33239 0.06651 -0.03840
211 4S -0.13681 -0.05830 -0.04013 0.12148 -0.07014
212 5PX -0.09545 -0.12859 -0.10191 0.00735 0.02272
213 5PY 0.08520 -0.07424 -0.05884 -0.02272 -0.03359
214 5PZ -0.04377 0.11631 0.12684 0.18836 -0.10875
215 6PX 1.32245 -0.12854 0.45090 -1.69464 1.04619
216 6PY 1.30614 -0.07421 0.26033 -1.04619 0.48661
217 6PZ -0.46239 -0.22308 0.19821 -0.15703 0.09066
218 7PX 0.95374 -0.31420 0.06417 -0.24834 0.05815
219 7PY 0.94928 -0.18140 0.03705 -0.05815 0.18119
220 7PZ -0.30838 -0.30364 -0.20154 -0.05921 0.03418
221 8D 0 0.00884 -0.03292 -0.24384 0.16112 -0.09302
222 8D+1 0.16727 0.10593 -0.15771 -0.18642 -0.11846
223 8D-1 -0.21285 0.06116 -0.09106 0.11846 0.32320
224 8D+2 -0.14185 -0.14629 -0.13805 -0.09304 -0.17598
225 8D-2 -0.17363 -0.25338 -0.23911 0.06855 0.09304
226 9D 0 0.19992 -0.12220 0.22409 -0.50342 0.29065
227 9D+1 -0.03275 0.28919 -0.01537 0.19840 0.03486
228 9D-1 0.26473 0.16696 -0.00887 -0.03486 -0.23865
229 9D+2 0.19326 -0.04890 -0.05847 0.11742 -0.05694
230 9D-2 -0.24373 -0.08471 -0.10128 0.19253 -0.11742
186 187 188 189 190
(A2U)--V (EU)--V (EU)--V (EG)--V (EG)--V
Eigenvalues -- 4.60707 4.62048 4.62048 4.76192 4.76192
1 1 C 1S -0.01057 0.00000 0.00000 0.00000 0.00000
2 2S -0.39876 0.00000 0.00000 0.00000 0.00000
3 3S -0.58659 0.00000 0.00000 0.00000 0.00000
4 4S 20.70789 0.00000 0.00000 0.00000 0.00000
5 5S 1.18048 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 -0.14429 0.00000 0.15050 0.00000
7 6PY 0.00000 0.00000 0.14429 0.00000 0.15050
8 6PZ 0.01542 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 2.06894 0.00000 1.24543 0.00000
10 7PY 0.00000 0.00000 -2.06894 0.00000 1.24543
11 7PZ 0.61877 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 1.33959 0.00000 -0.50257 0.00000
13 8PY 0.00000 0.00000 -1.33959 0.00000 -0.50257
14 8PZ -9.32431 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 -0.13054 0.00000 0.11256 0.00000
16 9PY 0.00000 0.00000 0.13054 0.00000 0.11256
17 9PZ -0.56676 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.19610 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 -0.00055 0.00000 -0.35580 0.00000
20 10D-1 0.00000 0.00000 0.00055 0.00000 -0.35580
21 10D+2 0.00000 0.00000 -0.09356 0.00000 -0.13958
22 10D-2 0.00000 0.09356 0.00000 -0.13958 0.00000
23 11D 0 -0.53598 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.34948 0.00000 3.11154 0.00000
25 11D-1 0.00000 0.00000 -0.34948 0.00000 3.11154
26 11D+2 0.00000 0.00000 0.93032 0.00000 -0.27018
27 11D-2 0.00000 -0.93032 0.00000 -0.27018 0.00000
28 12D 0 0.60703 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.75384 0.00000 1.42400 0.00000
30 12D-1 0.00000 0.00000 -0.75384 0.00000 1.42400
31 12D+2 0.00000 0.00000 0.44595 0.00000 0.29660
32 12D-2 0.00000 -0.44595 0.00000 0.29660 0.00000
33 13F 0 0.20428 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 -0.26590 0.00000 -0.50686 0.00000
35 13F-1 0.00000 0.00000 0.26590 0.00000 -0.50686
36 13F+2 0.00000 0.00000 0.29638 0.00000 -0.07794
37 13F-2 0.00000 -0.29638 0.00000 -0.07794 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 -0.19570 0.00000 0.00000 0.00000 0.00000
40 14F 0 -0.31865 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 -0.13469 0.00000 -1.46141 0.00000
42 14F-1 0.00000 0.00000 0.13469 0.00000 -1.46141
43 14F+2 0.00000 0.00000 0.74423 0.00000 0.21208
44 14F-2 0.00000 -0.74423 0.00000 0.21208 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 -0.63961 0.00000 0.00000 0.00000 0.00000
47 2 C 1S 0.01057 0.00000 0.00000 0.00000 0.00000
48 2S 0.39876 0.00000 0.00000 0.00000 0.00000
49 3S 0.58659 0.00000 0.00000 0.00000 0.00000
50 4S -20.70789 0.00000 0.00000 0.00000 0.00000
51 5S -1.18048 0.00000 0.00000 0.00000 0.00000
52 6PX 0.00000 -0.14429 0.00000 -0.15050 0.00000
53 6PY 0.00000 0.00000 0.14429 0.00000 -0.15050
54 6PZ 0.01542 0.00000 0.00000 0.00000 0.00000
55 7PX 0.00000 2.06894 0.00000 -1.24543 0.00000
56 7PY 0.00000 0.00000 -2.06894 0.00000 -1.24543
57 7PZ 0.61877 0.00000 0.00000 0.00000 0.00000
58 8PX 0.00000 1.33959 0.00000 0.50257 0.00000
59 8PY 0.00000 0.00000 -1.33959 0.00000 0.50257
60 8PZ -9.32431 0.00000 0.00000 0.00000 0.00000
61 9PX 0.00000 -0.13054 0.00000 -0.11256 0.00000
62 9PY 0.00000 0.00000 0.13054 0.00000 -0.11256
63 9PZ -0.56676 0.00000 0.00000 0.00000 0.00000
64 10D 0 -0.19610 0.00000 0.00000 0.00000 0.00000
65 10D+1 0.00000 0.00055 0.00000 -0.35580 0.00000
66 10D-1 0.00000 0.00000 -0.00055 0.00000 -0.35580
67 10D+2 0.00000 0.00000 0.09356 0.00000 -0.13958
68 10D-2 0.00000 -0.09356 0.00000 -0.13958 0.00000
69 11D 0 0.53598 0.00000 0.00000 0.00000 0.00000
70 11D+1 0.00000 -0.34948 0.00000 3.11154 0.00000
71 11D-1 0.00000 0.00000 0.34948 0.00000 3.11154
72 11D+2 0.00000 0.00000 -0.93032 0.00000 -0.27018
73 11D-2 0.00000 0.93032 0.00000 -0.27018 0.00000
74 12D 0 -0.60703 0.00000 0.00000 0.00000 0.00000
75 12D+1 0.00000 -0.75384 0.00000 1.42400 0.00000
76 12D-1 0.00000 0.00000 0.75384 0.00000 1.42400
77 12D+2 0.00000 0.00000 -0.44595 0.00000 0.29660
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230 9D-2 -0.20348 -0.08893 0.14898 0.04297 -0.15577
191 192 193 194 195
(A1G)--V (EU)--V (EU)--V (EG)--V (EG)--V
Eigenvalues -- 4.77218 4.81664 4.81664 4.83453 4.83453
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155 8D+2 -0.06918 0.00415 0.08930 0.01597 0.01518
156 8D-2 0.11983 0.08451 0.00415 -0.01518 -0.03349
157 9D 0 -0.39766 0.14010 -0.08089 -0.03673 -0.06362
158 9D+1 -0.14053 0.15914 -0.15043 -0.15469 -0.36623
159 9D-1 0.08113 -0.15043 -0.01457 0.18761 0.15469
160 9D+2 0.15338 0.29875 0.59508 0.50476 -0.40110
161 9D-2 -0.26567 0.25012 0.29875 0.40110 -0.04160
162 6 H 1S -0.04730 0.00000 -0.18250 0.24394 0.00000
163 2S -3.49744 0.00000 -2.63644 4.73781 0.00000
164 3S -1.92854 0.00000 -2.18674 -3.61636 0.00000
165 4S -0.02666 0.00000 0.16553 -0.72183 0.00000
166 5PX 0.00000 0.64675 0.00000 0.00000 0.72035
167 5PY -0.35443 0.00000 -0.29895 0.18485 0.00000
168 5PZ 0.24320 0.00000 0.33702 -0.24900 0.00000
169 6PX 0.00000 -2.07679 0.00000 0.00000 -2.01649
170 6PY 0.11867 0.00000 -0.04504 1.45691 0.00000
171 6PZ -1.26183 0.00000 -1.39517 1.67187 0.00000
172 7PX 0.00000 -1.53057 0.00000 0.00000 -1.52649
173 7PY -0.00357 0.00000 -0.17264 -0.73430 0.00000
174 7PZ -0.65325 0.00000 -0.87251 0.68001 0.00000
175 8D 0 -0.09803 0.00000 -0.20808 0.11131 0.00000
176 8D+1 0.00000 -0.13822 0.00000 0.00000 0.02553
177 8D-1 0.12290 0.00000 -0.08250 0.22374 0.00000
178 8D+2 0.13837 0.00000 -0.08212 0.04226 0.00000
179 8D-2 0.00000 -0.09170 0.00000 0.00000 -0.00721
180 9D 0 -0.39766 0.00000 -0.16177 0.07346 0.00000
181 9D+1 0.00000 0.10142 0.00000 0.00000 -0.09830
182 9D-1 -0.16226 0.00000 -0.24599 0.45553 0.00000
183 9D+2 -0.30676 0.00000 -0.07764 -0.18997 0.00000
184 9D-2 0.00000 -0.76756 0.00000 0.00000 -0.73633
185 7 H 1S -0.04730 -0.15805 0.09125 -0.12197 -0.21126
186 2S -3.49744 -2.28322 1.31822 -2.36890 -4.10306
187 3S -1.92854 -1.89378 1.09337 1.80818 3.13186
188 4S -0.02666 0.14335 -0.08277 0.36092 0.62513
189 5PX -0.30694 -0.06253 0.40950 -0.39196 0.04145
190 5PY 0.17721 0.40950 0.41032 -0.49405 0.39196
191 5PZ 0.24320 0.29187 -0.16851 0.12450 0.21564
192 6PX 0.10278 -0.55298 -0.87977 0.24231 -1.59680
193 6PY -0.05934 -0.87977 -1.56885 1.87660 -0.24231
194 6PZ -1.26183 -1.20825 0.69758 -0.83593 -1.44788
195 7PX -0.00310 -0.51212 -0.58800 0.97895 0.16910
196 7PY 0.00179 -0.58800 -1.19109 0.96129 -0.97895
197 7PZ -0.65325 -0.75561 0.43625 -0.34000 -0.58891
198 8D 0 -0.09803 -0.18020 0.10404 -0.05566 -0.09640
199 8D+1 0.10643 -0.09643 -0.02413 -0.10794 -0.16142
200 8D-1 -0.06145 -0.02413 -0.12429 0.03679 0.10794
201 8D+2 -0.06918 -0.00415 -0.08930 0.01597 0.01518
202 8D-2 0.11983 -0.08451 -0.00415 -0.01518 -0.03349
203 9D 0 -0.39766 -0.14010 0.08089 -0.03673 -0.06362
204 9D+1 -0.14053 -0.15914 0.15043 -0.15469 -0.36623
205 9D-1 0.08113 0.15043 0.01457 0.18761 0.15469
206 9D+2 0.15338 -0.29875 -0.59508 0.50476 -0.40110
207 9D-2 -0.26567 -0.25012 -0.29875 0.40110 -0.04160
208 8 H 1S -0.04730 0.15805 0.09125 -0.12197 0.21126
209 2S -3.49744 2.28322 1.31822 -2.36890 4.10306
210 3S -1.92854 1.89378 1.09337 1.80818 -3.13186
211 4S -0.02666 -0.14335 -0.08277 0.36092 -0.62513
212 5PX 0.30694 -0.06253 -0.40950 0.39196 0.04145
213 5PY 0.17721 -0.40950 0.41032 -0.49405 -0.39196
214 5PZ 0.24320 -0.29187 -0.16851 0.12450 -0.21564
215 6PX -0.10278 -0.55298 0.87977 -0.24231 -1.59680
216 6PY -0.05934 0.87977 -1.56885 1.87660 0.24231
217 6PZ -1.26183 1.20825 0.69758 -0.83593 1.44788
218 7PX 0.00310 -0.51212 0.58800 -0.97895 0.16910
219 7PY 0.00179 0.58800 -1.19109 0.96129 0.97895
220 7PZ -0.65325 0.75561 0.43625 -0.34000 0.58891
221 8D 0 -0.09803 0.18020 0.10404 -0.05566 0.09640
222 8D+1 -0.10643 -0.09643 0.02413 0.10794 -0.16142
223 8D-1 -0.06145 0.02413 -0.12429 0.03679 -0.10794
224 8D+2 -0.06918 0.00415 -0.08930 0.01597 -0.01518
225 8D-2 -0.11983 -0.08451 0.00415 0.01518 -0.03349
226 9D 0 -0.39766 0.14010 0.08089 -0.03673 0.06362
227 9D+1 0.14053 -0.15914 -0.15043 0.15469 -0.36623
228 9D-1 0.08113 -0.15043 0.01457 0.18761 -0.15469
229 9D+2 0.15338 0.29875 -0.59508 0.50476 0.40110
230 9D-2 0.26567 -0.25012 0.29875 -0.40110 -0.04160
196 197 198 199 200
(A1U)--V (A2U)--V (A1G)--V (A2U)--V (EG)--V
Eigenvalues -- 4.87112 4.96705 4.97809 5.02152 5.08542
1 1 C 1S 0.00000 -0.18563 -0.04916 -0.03552 0.00000
2 2S 0.00000 -0.10489 0.53033 -0.17660 0.00000
3 3S 0.00000 -0.28837 0.51296 -0.41720 0.00000
4 4S 0.00000 9.27336 0.82605 17.62944 0.00000
5 5S 0.00000 4.00416 0.21524 -0.63156 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.11980
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.82915 -0.07253 -0.29622 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 2.26942
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 -4.86296 -0.03840 2.94076 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.75900
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 -5.95221 2.59910 -7.65899 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.31230
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 -0.91893 0.36124 -0.69122 0.00000
18 10D 0 0.00000 0.16314 0.29504 0.27868 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.25206
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.09758
23 11D 0 0.00000 3.64934 -0.09130 -4.69548 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 5.44327
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 -3.65802
28 12D 0 0.00000 1.45488 -1.15130 0.64206 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 -1.18226
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 -0.32443
33 13F 0 0.00000 -0.80535 0.48287 -0.40717 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.17114
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.31585
38 13F+3 0.66707 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 -0.09733 -0.23685 -0.04367 0.00000
40 14F 0 0.00000 -0.59451 -0.14674 1.20705 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 -1.29192
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 -1.69527
45 14F+3 0.66865 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.27410 0.65077 -1.81205 0.00000
47 2 C 1S 0.00000 0.18563 -0.04916 0.03552 0.00000
48 2S 0.00000 0.10489 0.53033 0.17660 0.00000
49 3S 0.00000 0.28837 0.51296 0.41720 0.00000
50 4S 0.00000 -9.27336 0.82605 -17.62944 0.00000
51 5S 0.00000 -4.00416 0.21524 0.63156 0.00000
52 6PX 0.00000 0.00000 0.00000 0.00000 -0.11980
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
54 6PZ 0.00000 0.82915 0.07253 -0.29622 0.00000
55 7PX 0.00000 0.00000 0.00000 0.00000 -2.26942
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
57 7PZ 0.00000 -4.86296 0.03840 2.94076 0.00000
58 8PX 0.00000 0.00000 0.00000 0.00000 -0.75900
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
60 8PZ 0.00000 -5.95221 -2.59910 -7.65899 0.00000
61 9PX 0.00000 0.00000 0.00000 0.00000 0.31230
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
63 9PZ 0.00000 -0.91893 -0.36124 -0.69122 0.00000
64 10D 0 0.00000 -0.16314 0.29504 -0.27868 0.00000
65 10D+1 0.00000 0.00000 0.00000 0.00000 -0.25206
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
68 10D-2 0.00000 0.00000 0.00000 0.00000 -0.09758
69 11D 0 0.00000 -3.64934 -0.09130 4.69548 0.00000
70 11D+1 0.00000 0.00000 0.00000 0.00000 5.44327
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
73 11D-2 0.00000 0.00000 0.00000 0.00000 -3.65802
74 12D 0 0.00000 -1.45488 -1.15130 -0.64206 0.00000
75 12D+1 0.00000 0.00000 0.00000 0.00000 -1.18226
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
78 12D-2 0.00000 0.00000 0.00000 0.00000 -0.32443
79 13F 0 0.00000 -0.80535 -0.48287 -0.40717 0.00000
80 13F+1 0.00000 0.00000 0.00000 0.00000 -0.17114
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.31585
84 13F+3 0.66707 0.00000 0.00000 0.00000 0.00000
85 13F-3 0.00000 -0.09733 0.23685 -0.04367 0.00000
86 14F 0 0.00000 -0.59451 0.14674 1.20705 0.00000
87 14F+1 0.00000 0.00000 0.00000 0.00000 1.29192
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
90 14F-2 0.00000 0.00000 0.00000 0.00000 1.69527
91 14F+3 0.66865 0.00000 0.00000 0.00000 0.00000
92 14F-3 0.00000 0.27410 -0.65077 -1.81205 0.00000
93 3 H 1S 0.00000 -0.03515 0.03271 -0.07225 0.00000
94 2S 0.00000 0.50058 0.40093 -3.92745 0.00000
95 3S 0.00000 1.72287 -0.55625 -0.26767 0.00000
96 4S 0.00000 0.20251 -0.03053 0.30491 0.00000
97 5PX -0.26368 0.00000 0.00000 0.00000 -0.25257
98 5PY 0.00000 0.35961 -0.18099 0.38047 0.00000
99 5PZ 0.00000 0.27759 0.43899 -0.47513 0.00000
100 6PX 1.19708 0.00000 0.00000 0.00000 1.45599
101 6PY 0.00000 -0.56140 0.27276 0.29903 0.00000
102 6PZ 0.00000 -0.87041 -0.77838 2.38771 0.00000
103 7PX 0.13478 0.00000 0.00000 0.00000 0.62470
104 7PY 0.00000 -0.55658 -0.01536 0.15041 0.00000
105 7PZ 0.00000 -0.86785 -0.05925 1.02454 0.00000
106 8D 0 0.00000 0.08002 -0.05850 0.02453 0.00000
107 8D+1 -0.36073 0.00000 0.00000 0.00000 -0.35059
108 8D-1 0.00000 -0.16602 0.02589 -0.19487 0.00000
109 8D+2 0.00000 0.18125 0.24248 -0.05929 0.00000
110 8D-2 -0.46655 0.00000 0.00000 0.00000 -0.36665
111 9D 0 0.00000 0.06577 0.34807 -0.56132 0.00000
112 9D+1 -0.12447 0.00000 0.00000 0.00000 0.29509
113 9D-1 0.00000 0.48619 -0.01271 -0.37237 0.00000
114 9D+2 0.00000 -0.28283 -0.12440 0.05212 0.00000
115 9D-2 -0.23392 0.00000 0.00000 0.00000 -0.45559
116 4 H 1S 0.00000 -0.03515 0.03271 -0.07225 0.21813
117 2S 0.00000 0.50058 0.40093 -3.92745 6.64237
118 3S 0.00000 1.72287 -0.55625 -0.26767 -0.12857
119 4S 0.00000 0.20251 -0.03053 0.30491 -0.08534
120 5PX 0.13184 -0.31143 0.15674 -0.32950 -0.20609
121 5PY -0.22835 -0.17981 0.09050 -0.19023 0.02683
122 5PZ 0.00000 0.27759 0.43899 -0.47513 0.04198
123 6PX -0.59854 0.48619 -0.23622 -0.25897 2.87371
124 6PY 1.03670 0.28070 -0.13638 -0.14951 0.81852
125 6PZ 0.00000 -0.87041 -0.77838 2.38771 -0.02111
126 7PX -0.06739 0.48201 0.01330 -0.13026 0.36316
127 7PY 0.11672 0.27829 0.00768 -0.07521 -0.15100
128 7PZ 0.00000 -0.86785 -0.05925 1.02454 -0.31038
129 8D 0 0.00000 0.08002 -0.05850 0.02453 -0.43061
130 8D+1 0.18036 0.14378 -0.02242 0.16876 -0.00072
131 8D-1 -0.31240 0.08301 -0.01295 0.09743 0.20200
132 8D+2 -0.40404 -0.09062 -0.12124 0.02965 0.36345
133 8D-2 0.23327 -0.15696 -0.21000 0.05135 0.26287
134 9D 0 0.00000 0.06577 0.34807 -0.56132 -0.43297
135 9D+1 0.06223 -0.42106 0.01101 0.32248 0.01188
136 9D-1 -0.10779 -0.24310 0.00635 0.18619 -0.16351
137 9D+2 -0.20258 0.14141 0.06220 -0.02606 0.33704
138 9D-2 0.11696 0.24493 0.10774 -0.04514 0.12818
139 5 H 1S 0.00000 -0.03515 0.03271 -0.07225 -0.21813
140 2S 0.00000 0.50058 0.40093 -3.92745 -6.64237
141 3S 0.00000 1.72287 -0.55625 -0.26767 0.12857
142 4S 0.00000 0.20251 -0.03053 0.30491 0.08534
143 5PX 0.13184 0.31143 -0.15674 0.32950 -0.20609
144 5PY 0.22835 -0.17981 0.09050 -0.19023 -0.02683
145 5PZ 0.00000 0.27759 0.43899 -0.47513 -0.04198
146 6PX -0.59854 -0.48619 0.23622 0.25897 2.87371
147 6PY -1.03670 0.28070 -0.13638 -0.14951 -0.81852
148 6PZ 0.00000 -0.87041 -0.77838 2.38771 0.02111
149 7PX -0.06739 -0.48201 -0.01330 0.13026 0.36316
150 7PY -0.11672 0.27829 0.00768 -0.07521 0.15100
151 7PZ 0.00000 -0.86785 -0.05925 1.02454 0.31038
152 8D 0 0.00000 0.08002 -0.05850 0.02453 0.43061
153 8D+1 0.18036 -0.14378 0.02242 -0.16876 -0.00072
154 8D-1 0.31240 0.08301 -0.01295 0.09743 -0.20200
155 8D+2 0.40404 -0.09062 -0.12124 0.02965 -0.36345
156 8D-2 0.23327 0.15696 0.21000 -0.05135 0.26287
157 9D 0 0.00000 0.06577 0.34807 -0.56132 0.43297
158 9D+1 0.06223 0.42106 -0.01101 -0.32248 0.01188
159 9D-1 0.10779 -0.24310 0.00635 0.18619 0.16351
160 9D+2 0.20258 0.14141 0.06220 -0.02606 -0.33704
161 9D-2 0.11696 -0.24493 -0.10774 0.04514 0.12818
162 6 H 1S 0.00000 0.03515 0.03271 0.07225 0.00000
163 2S 0.00000 -0.50058 0.40093 3.92745 0.00000
164 3S 0.00000 -1.72287 -0.55625 0.26767 0.00000
165 4S 0.00000 -0.20251 -0.03053 -0.30491 0.00000
166 5PX -0.26368 0.00000 0.00000 0.00000 0.25257
167 5PY 0.00000 0.35961 0.18099 0.38047 0.00000
168 5PZ 0.00000 0.27759 -0.43899 -0.47513 0.00000
169 6PX 1.19708 0.00000 0.00000 0.00000 -1.45599
170 6PY 0.00000 -0.56140 -0.27276 0.29903 0.00000
171 6PZ 0.00000 -0.87041 0.77838 2.38771 0.00000
172 7PX 0.13478 0.00000 0.00000 0.00000 -0.62470
173 7PY 0.00000 -0.55658 0.01536 0.15041 0.00000
174 7PZ 0.00000 -0.86785 0.05925 1.02454 0.00000
175 8D 0 0.00000 -0.08002 -0.05850 -0.02453 0.00000
176 8D+1 0.36073 0.00000 0.00000 0.00000 -0.35059
177 8D-1 0.00000 0.16602 0.02589 0.19487 0.00000
178 8D+2 0.00000 -0.18125 0.24248 0.05929 0.00000
179 8D-2 0.46655 0.00000 0.00000 0.00000 -0.36665
180 9D 0 0.00000 -0.06577 0.34807 0.56132 0.00000
181 9D+1 0.12447 0.00000 0.00000 0.00000 0.29509
182 9D-1 0.00000 -0.48619 -0.01271 0.37237 0.00000
183 9D+2 0.00000 0.28283 -0.12440 -0.05212 0.00000
184 9D-2 0.23392 0.00000 0.00000 0.00000 -0.45559
185 7 H 1S 0.00000 0.03515 0.03271 0.07225 -0.21813
186 2S 0.00000 -0.50058 0.40093 3.92745 -6.64237
187 3S 0.00000 -1.72287 -0.55625 0.26767 0.12857
188 4S 0.00000 -0.20251 -0.03053 -0.30491 0.08534
189 5PX 0.13184 0.31143 0.15674 0.32950 0.20609
190 5PY 0.22835 -0.17981 -0.09050 -0.19023 0.02683
191 5PZ 0.00000 0.27759 -0.43899 -0.47513 0.04198
192 6PX -0.59854 -0.48619 -0.23622 0.25897 -2.87371
193 6PY -1.03670 0.28070 0.13638 -0.14951 0.81852
194 6PZ 0.00000 -0.87041 0.77838 2.38771 -0.02111
195 7PX -0.06739 -0.48201 0.01330 0.13026 -0.36316
196 7PY -0.11672 0.27829 -0.00768 -0.07521 -0.15100
197 7PZ 0.00000 -0.86785 0.05925 1.02454 -0.31038
198 8D 0 0.00000 -0.08002 -0.05850 -0.02453 0.43061
199 8D+1 -0.18036 0.14378 0.02242 0.16876 -0.00072
200 8D-1 -0.31240 -0.08301 -0.01295 -0.09743 -0.20200
201 8D+2 -0.40404 0.09062 -0.12124 -0.02965 -0.36345
202 8D-2 -0.23327 -0.15696 0.21000 0.05135 0.26287
203 9D 0 0.00000 -0.06577 0.34807 0.56132 0.43297
204 9D+1 -0.06223 -0.42106 -0.01101 0.32248 0.01188
205 9D-1 -0.10779 0.24310 0.00635 -0.18619 0.16351
206 9D+2 -0.20258 -0.14141 0.06220 0.02606 -0.33704
207 9D-2 -0.11696 0.24493 -0.10774 -0.04514 0.12818
208 8 H 1S 0.00000 0.03515 0.03271 0.07225 0.21813
209 2S 0.00000 -0.50058 0.40093 3.92745 6.64237
210 3S 0.00000 -1.72287 -0.55625 0.26767 -0.12857
211 4S 0.00000 -0.20251 -0.03053 -0.30491 -0.08534
212 5PX 0.13184 -0.31143 -0.15674 -0.32950 0.20609
213 5PY -0.22835 -0.17981 -0.09050 -0.19023 -0.02683
214 5PZ 0.00000 0.27759 -0.43899 -0.47513 -0.04198
215 6PX -0.59854 0.48619 0.23622 -0.25897 -2.87371
216 6PY 1.03670 0.28070 0.13638 -0.14951 -0.81852
217 6PZ 0.00000 -0.87041 0.77838 2.38771 0.02111
218 7PX -0.06739 0.48201 -0.01330 -0.13026 -0.36316
219 7PY 0.11672 0.27829 -0.00768 -0.07521 0.15100
220 7PZ 0.00000 -0.86785 0.05925 1.02454 0.31038
221 8D 0 0.00000 -0.08002 -0.05850 -0.02453 -0.43061
222 8D+1 -0.18036 -0.14378 -0.02242 -0.16876 -0.00072
223 8D-1 0.31240 -0.08301 -0.01295 -0.09743 0.20200
224 8D+2 0.40404 0.09062 -0.12124 -0.02965 0.36345
225 8D-2 -0.23327 0.15696 -0.21000 -0.05135 0.26287
226 9D 0 0.00000 -0.06577 0.34807 0.56132 -0.43297
227 9D+1 -0.06223 0.42106 0.01101 -0.32248 0.01188
228 9D-1 0.10779 0.24310 0.00635 -0.18619 -0.16351
229 9D+2 0.20258 -0.14141 0.06220 0.02606 0.33704
230 9D-2 -0.11696 -0.24493 0.10774 0.04514 0.12818
201 202 203 204 205
(EG)--V (EU)--V (EU)--V (EU)--V (EU)--V
Eigenvalues -- 5.08542 5.14357 5.14357 5.29416 5.29416
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 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 -0.30955 0.00000 -0.47719 0.00000
7 6PY -0.11980 0.00000 0.30955 0.00000 -0.47719
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 1.97742 0.00000 1.45715 0.00000
10 7PY -2.26942 0.00000 -1.97742 0.00000 1.45715
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.40520 0.00000 1.98437 0.00000
13 8PY -0.75900 0.00000 -0.40520 0.00000 1.98437
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 -0.51927 0.00000 0.19033 0.00000
16 9PY 0.31230 0.00000 0.51927 0.00000 0.19033
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 -0.17165 0.00000 -0.20834 0.00000
20 10D-1 0.25206 0.00000 0.17165 0.00000 -0.20834
21 10D+2 0.09758 0.00000 0.02065 0.00000 0.25016
22 10D-2 0.00000 -0.02065 0.00000 0.25016 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 2.38635 0.00000 0.61073 0.00000
25 11D-1 -5.44327 0.00000 -2.38635 0.00000 0.61073
26 11D+2 3.65802 0.00000 1.42679 0.00000 0.06660
27 11D-2 0.00000 -1.42679 0.00000 0.06660 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.61402 0.00000 0.57813 0.00000
30 12D-1 1.18226 0.00000 -0.61402 0.00000 0.57813
31 12D+2 0.32443 0.00000 0.02173 0.00000 -0.94499
32 12D-2 0.00000 -0.02173 0.00000 -0.94499 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00283 0.00000 -0.33999 0.00000
35 13F-1 -0.17114 0.00000 -0.00283 0.00000 -0.33999
36 13F+2 0.31585 0.00000 0.08197 0.00000 0.20066
37 13F-2 0.00000 -0.08197 0.00000 0.20066 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.74955 0.00000 -0.23134 0.00000
42 14F-1 1.29192 0.00000 -0.74955 0.00000 -0.23134
43 14F+2 1.69527 0.00000 2.29931 0.00000 1.19388
44 14F-2 0.00000 -2.29931 0.00000 1.19388 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
51 5S 0.00000 0.00000 0.00000 0.00000 0.00000
52 6PX 0.00000 -0.30955 0.00000 -0.47719 0.00000
53 6PY 0.11980 0.00000 0.30955 0.00000 -0.47719
54 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
55 7PX 0.00000 1.97742 0.00000 1.45715 0.00000
56 7PY 2.26942 0.00000 -1.97742 0.00000 1.45715
57 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
58 8PX 0.00000 0.40520 0.00000 1.98437 0.00000
59 8PY 0.75900 0.00000 -0.40520 0.00000 1.98437
60 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
61 9PX 0.00000 -0.51927 0.00000 0.19033 0.00000
62 9PY -0.31230 0.00000 0.51927 0.00000 0.19033
63 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
64 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
65 10D+1 0.00000 0.17165 0.00000 0.20834 0.00000
66 10D-1 0.25206 0.00000 -0.17165 0.00000 0.20834
67 10D+2 0.09758 0.00000 -0.02065 0.00000 -0.25016
68 10D-2 0.00000 0.02065 0.00000 -0.25016 0.00000
69 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
70 11D+1 0.00000 -2.38635 0.00000 -0.61073 0.00000
71 11D-1 -5.44327 0.00000 2.38635 0.00000 -0.61073
72 11D+2 3.65802 0.00000 -1.42679 0.00000 -0.06660
73 11D-2 0.00000 1.42679 0.00000 -0.06660 0.00000
74 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
75 12D+1 0.00000 -0.61402 0.00000 -0.57813 0.00000
76 12D-1 1.18226 0.00000 0.61402 0.00000 -0.57813
77 12D+2 0.32443 0.00000 -0.02173 0.00000 0.94499
78 12D-2 0.00000 0.02173 0.00000 0.94499 0.00000
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
80 13F+1 0.00000 0.00283 0.00000 -0.33999 0.00000
81 13F-1 0.17114 0.00000 -0.00283 0.00000 -0.33999
82 13F+2 -0.31585 0.00000 0.08197 0.00000 0.20066
83 13F-2 0.00000 -0.08197 0.00000 0.20066 0.00000
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
87 14F+1 0.00000 0.74955 0.00000 -0.23134 0.00000
88 14F-1 -1.29192 0.00000 -0.74955 0.00000 -0.23134
89 14F+2 -1.69527 0.00000 2.29931 0.00000 1.19388
90 14F-2 0.00000 -2.29931 0.00000 1.19388 0.00000
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
93 3 H 1S 0.25187 0.00000 0.28603 0.00000 -0.15438
94 2S 7.66995 0.00000 4.28090 0.00000 -0.26923
95 3S -0.14846 0.00000 1.43223 0.00000 -1.74673
96 4S -0.09854 0.00000 -0.51935 0.00000 -0.15348
97 5PX 0.00000 -0.50914 0.00000 0.19468 0.00000
98 5PY 0.19060 0.00000 0.12143 0.00000 0.33757
99 5PZ 0.04847 0.00000 -0.67411 0.00000 0.25082
100 6PX 0.00000 1.48997 0.00000 -1.37636 0.00000
101 6PY -3.34628 0.00000 -2.10359 0.00000 -0.60958
102 6PZ -0.02438 0.00000 1.77390 0.00000 0.28295
103 7PX 0.00000 0.43004 0.00000 0.01571 0.00000
104 7PY -0.27598 0.00000 -0.94877 0.00000 0.02525
105 7PZ -0.35840 0.00000 0.62632 0.00000 -0.23409
106 8D 0 -0.49723 0.00000 -0.25514 0.00000 -0.22487
107 8D+1 0.00000 -0.00960 0.00000 0.01524 0.00000
108 8D-1 -0.11591 0.00000 -0.20721 0.00000 -0.06255
109 8D+2 -0.47270 0.00000 -0.12125 0.00000 -0.42468
110 8D-2 0.00000 -0.05683 0.00000 0.59498 0.00000
111 9D 0 -0.49996 0.00000 -0.36337 0.00000 0.00781
112 9D+1 0.00000 -0.03116 0.00000 -0.07250 0.00000
113 9D-1 0.08252 0.00000 -0.39797 0.00000 0.15239
114 9D+2 -0.32276 0.00000 -0.42765 0.00000 -0.12850
115 9D-2 0.00000 -0.47021 0.00000 0.32312 0.00000
116 4 H 1S -0.12594 0.24771 -0.14301 0.13370 0.07719
117 2S -3.83498 3.70737 -2.14045 0.23316 0.13462
118 3S 0.07423 1.24034 -0.71611 1.51271 0.87337
119 4S 0.04927 -0.44977 0.25967 0.13292 0.07674
120 5PX -0.02683 -0.21835 -0.16789 0.30184 0.06187
121 5PY 0.23707 0.16789 0.41221 0.06187 0.23040
122 5PZ -0.02424 -0.58380 0.33706 -0.21721 -0.12541
123 6PX -0.81852 1.95019 -0.26570 -0.80127 0.33203
124 6PY -1.92856 0.26570 -1.64338 0.33203 -1.18466
125 6PZ 0.01219 1.53624 -0.88695 -0.24504 -0.14148
126 7PX 0.15100 0.81909 -0.22462 0.02286 0.00413
127 7PY -0.53752 0.22462 -0.55972 0.00413 0.01809
128 7PZ 0.17920 0.54241 -0.31316 0.20273 0.11705
129 8D 0 0.24861 -0.22095 0.12757 0.19474 0.11244
130 8D+1 -0.20200 0.15301 -0.09388 -0.04310 -0.03368
131 8D-1 0.23396 0.09388 -0.04460 -0.03368 -0.00421
132 8D+2 0.15681 0.07711 0.01231 -0.44153 0.34007
133 8D-2 -0.36345 0.07673 -0.07711 -0.16977 -0.44153
134 9D 0 0.24998 -0.31469 0.18168 -0.00676 -0.00391
135 9D+1 0.16351 0.29069 -0.18582 0.09617 0.09738
136 9D-1 -0.20069 0.18582 -0.07612 0.09738 -0.01627
137 9D+2 0.26100 0.38879 0.24575 -0.19556 0.21021
138 9D-2 -0.33704 0.20318 -0.38879 -0.01560 -0.19556
139 5 H 1S -0.12594 -0.24771 -0.14301 -0.13370 0.07719
140 2S -3.83498 -3.70737 -2.14045 -0.23316 0.13462
141 3S 0.07423 -1.24034 -0.71611 -1.51271 0.87337
142 4S 0.04927 0.44977 0.25967 -0.13292 0.07674
143 5PX 0.02683 -0.21835 0.16789 0.30184 -0.06187
144 5PY 0.23707 -0.16789 0.41221 -0.06187 0.23040
145 5PZ -0.02424 0.58380 0.33706 0.21721 -0.12541
146 6PX 0.81852 1.95019 0.26570 -0.80127 -0.33203
147 6PY -1.92856 -0.26570 -1.64338 -0.33203 -1.18466
148 6PZ 0.01219 -1.53624 -0.88695 0.24504 -0.14148
149 7PX -0.15100 0.81909 0.22462 0.02286 -0.00413
150 7PY -0.53752 -0.22462 -0.55972 -0.00413 0.01809
151 7PZ 0.17920 -0.54241 -0.31316 -0.20273 0.11705
152 8D 0 0.24861 0.22095 0.12757 -0.19474 0.11244
153 8D+1 0.20200 0.15301 0.09388 -0.04310 0.03368
154 8D-1 0.23396 -0.09388 -0.04460 0.03368 -0.00421
155 8D+2 0.15681 -0.07711 0.01231 0.44153 0.34007
156 8D-2 0.36345 0.07673 0.07711 -0.16977 0.44153
157 9D 0 0.24998 0.31469 0.18168 0.00676 -0.00391
158 9D+1 -0.16351 0.29069 0.18582 0.09617 -0.09738
159 9D-1 -0.20069 -0.18582 -0.07612 -0.09738 -0.01627
160 9D+2 0.26100 -0.38879 0.24575 0.19556 0.21021
161 9D-2 0.33704 0.20318 0.38879 -0.01560 0.19556
162 6 H 1S 0.25187 0.00000 -0.28603 0.00000 0.15438
163 2S 7.66995 0.00000 -4.28090 0.00000 0.26923
164 3S -0.14846 0.00000 -1.43223 0.00000 1.74673
165 4S -0.09854 0.00000 0.51935 0.00000 0.15348
166 5PX 0.00000 -0.50914 0.00000 0.19468 0.00000
167 5PY -0.19060 0.00000 0.12143 0.00000 0.33757
168 5PZ -0.04847 0.00000 -0.67411 0.00000 0.25082
169 6PX 0.00000 1.48997 0.00000 -1.37636 0.00000
170 6PY 3.34628 0.00000 -2.10359 0.00000 -0.60958
171 6PZ 0.02438 0.00000 1.77390 0.00000 0.28295
172 7PX 0.00000 0.43004 0.00000 0.01571 0.00000
173 7PY 0.27598 0.00000 -0.94877 0.00000 0.02525
174 7PZ 0.35840 0.00000 0.62632 0.00000 -0.23409
175 8D 0 -0.49723 0.00000 0.25514 0.00000 0.22487
176 8D+1 0.00000 0.00960 0.00000 -0.01524 0.00000
177 8D-1 -0.11591 0.00000 0.20721 0.00000 0.06255
178 8D+2 -0.47270 0.00000 0.12125 0.00000 0.42468
179 8D-2 0.00000 0.05683 0.00000 -0.59498 0.00000
180 9D 0 -0.49996 0.00000 0.36337 0.00000 -0.00781
181 9D+1 0.00000 0.03116 0.00000 0.07250 0.00000
182 9D-1 0.08252 0.00000 0.39797 0.00000 -0.15239
183 9D+2 -0.32276 0.00000 0.42765 0.00000 0.12850
184 9D-2 0.00000 0.47021 0.00000 -0.32312 0.00000
185 7 H 1S -0.12594 0.24771 0.14301 0.13370 -0.07719
186 2S -3.83498 3.70737 2.14045 0.23316 -0.13462
187 3S 0.07423 1.24034 0.71611 1.51271 -0.87337
188 4S 0.04927 -0.44977 -0.25967 0.13292 -0.07674
189 5PX -0.02683 -0.21835 0.16789 0.30184 -0.06187
190 5PY -0.23707 -0.16789 0.41221 -0.06187 0.23040
191 5PZ 0.02424 0.58380 0.33706 0.21721 -0.12541
192 6PX -0.81852 1.95019 0.26570 -0.80127 -0.33203
193 6PY 1.92856 -0.26570 -1.64338 -0.33203 -1.18466
194 6PZ -0.01219 -1.53624 -0.88695 0.24504 -0.14148
195 7PX 0.15100 0.81909 0.22462 0.02286 -0.00413
196 7PY 0.53752 -0.22462 -0.55972 -0.00413 0.01809
197 7PZ -0.17920 -0.54241 -0.31316 -0.20273 0.11705
198 8D 0 0.24861 -0.22095 -0.12757 0.19474 -0.11244
199 8D+1 0.20200 -0.15301 -0.09388 0.04310 -0.03368
200 8D-1 0.23396 0.09388 0.04460 -0.03368 0.00421
201 8D+2 0.15681 0.07711 -0.01231 -0.44153 -0.34007
202 8D-2 0.36345 -0.07673 -0.07711 0.16977 -0.44153
203 9D 0 0.24998 -0.31469 -0.18168 -0.00676 0.00391
204 9D+1 -0.16351 -0.29069 -0.18582 -0.09617 0.09738
205 9D-1 -0.20069 0.18582 0.07612 0.09738 0.01627
206 9D+2 0.26100 0.38879 -0.24575 -0.19556 -0.21021
207 9D-2 0.33704 -0.20318 -0.38879 0.01560 -0.19556
208 8 H 1S -0.12594 -0.24771 0.14301 -0.13370 -0.07719
209 2S -3.83498 -3.70737 2.14045 -0.23316 -0.13462
210 3S 0.07423 -1.24034 0.71611 -1.51271 -0.87337
211 4S 0.04927 0.44977 -0.25967 -0.13292 -0.07674
212 5PX 0.02683 -0.21835 -0.16789 0.30184 0.06187
213 5PY -0.23707 0.16789 0.41221 0.06187 0.23040
214 5PZ 0.02424 -0.58380 0.33706 -0.21721 -0.12541
215 6PX 0.81852 1.95019 -0.26570 -0.80127 0.33203
216 6PY 1.92856 0.26570 -1.64338 0.33203 -1.18466
217 6PZ -0.01219 1.53624 -0.88695 -0.24504 -0.14148
218 7PX -0.15100 0.81909 -0.22462 0.02286 0.00413
219 7PY 0.53752 0.22462 -0.55972 0.00413 0.01809
220 7PZ -0.17920 0.54241 -0.31316 0.20273 0.11705
221 8D 0 0.24861 0.22095 -0.12757 -0.19474 -0.11244
222 8D+1 -0.20200 -0.15301 0.09388 0.04310 0.03368
223 8D-1 0.23396 -0.09388 0.04460 0.03368 0.00421
224 8D+2 0.15681 -0.07711 -0.01231 0.44153 -0.34007
225 8D-2 -0.36345 -0.07673 0.07711 0.16977 0.44153
226 9D 0 0.24998 0.31469 -0.18168 0.00676 0.00391
227 9D+1 0.16351 -0.29069 0.18582 -0.09617 -0.09738
228 9D-1 -0.20069 -0.18582 0.07612 -0.09738 0.01627
229 9D+2 0.26100 -0.38879 -0.24575 0.19556 -0.21021
230 9D-2 -0.33704 -0.20318 0.38879 0.01560 0.19556
206 207 208 209 210
(A2G)--V (A1G)--V (A1U)--V (A2U)--V (EG)--V
Eigenvalues -- 5.34737 5.35707 5.43766 5.47385 5.48403
1 1 C 1S 0.00000 0.09974 0.00000 0.08366 0.00000
2 2S 0.00000 -0.60825 0.00000 0.09741 0.00000
3 3S 0.00000 -0.88013 0.00000 -0.35784 0.00000
4 4S 0.00000 1.46910 0.00000 28.93582 0.00000
5 5S 0.00000 -0.08229 0.00000 7.00139 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.21665
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 -0.10124 0.00000 0.57507 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.28796
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 2.02633 0.00000 -2.01023 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.16526
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 1.38024 0.00000 -9.92810 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.00975
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.18640 0.00000 -1.79192 0.00000
18 10D 0 0.00000 0.05737 0.00000 0.06867 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.03684
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.16110
23 11D 0 0.00000 1.98786 0.00000 -0.23744 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 1.36207
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.06034
28 12D 0 0.00000 0.14814 0.00000 1.54535 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.11532
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.23040
33 13F 0 0.00000 -0.27032 0.00000 0.36122 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.83128
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.33273
38 13F+3 0.03420 0.00000 -0.91795 0.00000 0.00000
39 13F-3 0.00000 0.34896 0.00000 0.45030 0.00000
40 14F 0 0.00000 -0.69715 0.00000 -0.12869 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.76642
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.06566
45 14F+3 3.24969 0.00000 0.97182 0.00000 0.00000
46 14F-3 0.00000 0.39487 0.00000 -1.32197 0.00000
47 2 C 1S 0.00000 0.09974 0.00000 -0.08366 0.00000
48 2S 0.00000 -0.60825 0.00000 -0.09741 0.00000
49 3S 0.00000 -0.88013 0.00000 0.35784 0.00000
50 4S 0.00000 1.46910 0.00000 -28.93582 0.00000
51 5S 0.00000 -0.08229 0.00000 -7.00139 0.00000
52 6PX 0.00000 0.00000 0.00000 0.00000 0.21665
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
54 6PZ 0.00000 0.10124 0.00000 0.57507 0.00000
55 7PX 0.00000 0.00000 0.00000 0.00000 0.28796
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
57 7PZ 0.00000 -2.02633 0.00000 -2.01023 0.00000
58 8PX 0.00000 0.00000 0.00000 0.00000 -0.16526
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
60 8PZ 0.00000 -1.38024 0.00000 -9.92810 0.00000
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00975
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
63 9PZ 0.00000 -0.18640 0.00000 -1.79192 0.00000
64 10D 0 0.00000 0.05737 0.00000 -0.06867 0.00000
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.03684
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.16110
69 11D 0 0.00000 1.98786 0.00000 0.23744 0.00000
70 11D+1 0.00000 0.00000 0.00000 0.00000 1.36207
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.06034
74 12D 0 0.00000 0.14814 0.00000 -1.54535 0.00000
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.11532
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.23040
79 13F 0 0.00000 0.27032 0.00000 0.36122 0.00000
80 13F+1 0.00000 0.00000 0.00000 0.00000 -0.83128
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.33273
84 13F+3 -0.03420 0.00000 -0.91795 0.00000 0.00000
85 13F-3 0.00000 -0.34896 0.00000 0.45030 0.00000
86 14F 0 0.00000 0.69715 0.00000 -0.12869 0.00000
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.76642
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
90 14F-2 0.00000 0.00000 0.00000 0.00000 -0.06566
91 14F+3 -3.24969 0.00000 0.97182 0.00000 0.00000
92 14F-3 0.00000 -0.39487 0.00000 -1.32197 0.00000
93 3 H 1S 0.00000 -0.00458 0.00000 0.53258 0.00000
94 2S 0.00000 0.21777 0.00000 -3.21532 0.00000
95 3S 0.00000 -0.28563 0.00000 -1.50492 0.00000
96 4S 0.00000 -0.01034 0.00000 0.29420 0.00000
97 5PX -0.61323 0.00000 -0.61757 0.00000 0.18911
98 5PY 0.00000 -0.04974 0.00000 -0.34130 0.00000
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101 6PY 0.00000 0.37424 0.00000 0.52867 0.00000
102 6PZ 0.00000 -1.39697 0.00000 1.26328 0.00000
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104 7PY 0.00000 0.33057 0.00000 0.36452 0.00000
105 7PZ 0.00000 -0.24724 0.00000 0.36635 0.00000
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109 8D+2 0.00000 -0.00837 0.00000 0.03681 0.00000
110 8D-2 -0.26704 0.00000 0.21074 0.00000 0.18019
111 9D 0 0.00000 0.31492 0.00000 -0.12372 0.00000
112 9D+1 -0.44688 0.00000 -0.29923 0.00000 0.11063
113 9D-1 0.00000 0.13795 0.00000 -0.04121 0.00000
114 9D+2 0.00000 0.12913 0.00000 0.05784 0.00000
115 9D-2 -0.41996 0.00000 -0.19926 0.00000 0.11726
116 4 H 1S 0.00000 -0.00458 0.00000 0.53258 0.27053
117 2S 0.00000 0.21777 0.00000 -3.21532 0.11797
118 3S 0.00000 -0.28563 0.00000 -1.50492 -0.94865
119 4S 0.00000 -0.01034 0.00000 0.29420 -0.02112
120 5PX 0.30661 0.04307 0.30879 0.29558 0.41149
121 5PY -0.53107 0.02487 -0.53483 0.17065 0.12839
122 5PZ 0.00000 0.16797 0.00000 -0.27212 0.37149
123 6PX -1.37462 -0.32410 -0.44621 -0.45784 -0.62729
124 6PY 2.38091 -0.18712 0.77286 -0.26433 -0.05363
125 6PZ 0.00000 -1.39697 0.00000 1.26328 0.01282
126 7PX -0.32220 -0.28629 -0.12233 -0.31568 -0.43194
127 7PY 0.55807 -0.16529 0.21188 -0.18226 -0.03919
128 7PZ 0.00000 -0.24724 0.00000 0.36635 -0.06380
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130 8D+1 0.13753 -0.45698 -0.10542 0.23205 0.40241
131 8D-1 -0.23820 -0.26384 0.18259 0.13398 0.32742
132 8D+2 -0.23127 0.00419 0.18250 -0.01841 -0.05620
133 8D-2 0.13352 0.00725 -0.10537 -0.03188 0.08285
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135 9D+1 0.22344 -0.11947 0.14961 0.03568 -0.03534
136 9D-1 -0.38701 -0.06898 -0.25914 0.02060 -0.08427
137 9D+2 -0.36369 -0.06456 -0.17256 -0.02892 -0.19387
138 9D-2 0.20998 -0.11183 0.09963 -0.05009 -0.21854
139 5 H 1S 0.00000 -0.00458 0.00000 0.53258 -0.27053
140 2S 0.00000 0.21777 0.00000 -3.21532 -0.11797
141 3S 0.00000 -0.28563 0.00000 -1.50492 0.94865
142 4S 0.00000 -0.01034 0.00000 0.29420 0.02112
143 5PX 0.30661 -0.04307 0.30879 -0.29558 0.41149
144 5PY 0.53107 0.02487 0.53483 0.17065 -0.12839
145 5PZ 0.00000 0.16797 0.00000 -0.27212 -0.37149
146 6PX -1.37462 0.32410 -0.44621 0.45784 -0.62729
147 6PY -2.38091 -0.18712 -0.77286 -0.26433 0.05363
148 6PZ 0.00000 -1.39697 0.00000 1.26328 -0.01282
149 7PX -0.32220 0.28629 -0.12233 0.31568 -0.43194
150 7PY -0.55807 -0.16529 -0.21188 -0.18226 0.03919
151 7PZ 0.00000 -0.24724 0.00000 0.36635 0.06380
152 8D 0 0.00000 0.34760 0.00000 -0.25064 0.15265
153 8D+1 0.13753 0.45698 -0.10542 -0.23205 0.40241
154 8D-1 0.23820 -0.26384 -0.18259 0.13398 -0.32742
155 8D+2 0.23127 0.00419 -0.18250 -0.01841 0.05620
156 8D-2 0.13352 -0.00725 -0.10537 0.03188 0.08285
157 9D 0 0.00000 0.31492 0.00000 -0.12372 -0.05382
158 9D+1 0.22344 0.11947 0.14961 -0.03568 -0.03534
159 9D-1 0.38701 -0.06898 0.25914 0.02060 0.08427
160 9D+2 0.36369 -0.06456 0.17256 -0.02892 0.19387
161 9D-2 0.20998 0.11183 0.09963 0.05009 -0.21854
162 6 H 1S 0.00000 -0.00458 0.00000 -0.53258 0.00000
163 2S 0.00000 0.21777 0.00000 3.21532 0.00000
164 3S 0.00000 -0.28563 0.00000 1.50492 0.00000
165 4S 0.00000 -0.01034 0.00000 -0.29420 0.00000
166 5PX 0.61323 0.00000 -0.61757 0.00000 -0.18911
167 5PY 0.00000 0.04974 0.00000 -0.34130 0.00000
168 5PZ 0.00000 -0.16797 0.00000 -0.27212 0.00000
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170 6PY 0.00000 -0.37424 0.00000 0.52867 0.00000
171 6PZ 0.00000 1.39697 0.00000 1.26328 0.00000
172 7PX -0.64441 0.00000 0.24466 0.00000 0.36406
173 7PY 0.00000 -0.33057 0.00000 0.36452 0.00000
174 7PZ 0.00000 0.24724 0.00000 0.36635 0.00000
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176 8D+1 -0.27505 0.00000 -0.21084 0.00000 -0.16470
177 8D-1 0.00000 0.52768 0.00000 0.26795 0.00000
178 8D+2 0.00000 -0.00837 0.00000 -0.03681 0.00000
179 8D-2 -0.26704 0.00000 -0.21074 0.00000 0.18019
180 9D 0 0.00000 0.31492 0.00000 0.12372 0.00000
181 9D+1 -0.44688 0.00000 0.29923 0.00000 0.11063
182 9D-1 0.00000 0.13795 0.00000 0.04121 0.00000
183 9D+2 0.00000 0.12913 0.00000 -0.05784 0.00000
184 9D-2 -0.41996 0.00000 0.19926 0.00000 0.11726
185 7 H 1S 0.00000 -0.00458 0.00000 -0.53258 -0.27053
186 2S 0.00000 0.21777 0.00000 3.21532 -0.11797
187 3S 0.00000 -0.28563 0.00000 1.50492 0.94865
188 4S 0.00000 -0.01034 0.00000 -0.29420 0.02112
189 5PX -0.30661 0.04307 0.30879 -0.29558 -0.41149
190 5PY -0.53107 -0.02487 0.53483 0.17065 0.12839
191 5PZ 0.00000 -0.16797 0.00000 -0.27212 0.37149
192 6PX 1.37462 -0.32410 -0.44621 0.45784 0.62729
193 6PY 2.38091 0.18712 -0.77286 -0.26433 -0.05363
194 6PZ 0.00000 1.39697 0.00000 1.26328 0.01282
195 7PX 0.32220 -0.28629 -0.12233 0.31568 0.43194
196 7PY 0.55807 0.16529 -0.21188 -0.18226 -0.03919
197 7PZ 0.00000 0.24724 0.00000 0.36635 -0.06380
198 8D 0 0.00000 0.34760 0.00000 0.25064 0.15265
199 8D+1 0.13753 0.45698 0.10542 0.23205 0.40241
200 8D-1 0.23820 -0.26384 0.18259 -0.13398 -0.32742
201 8D+2 0.23127 0.00419 0.18250 0.01841 0.05620
202 8D-2 0.13352 -0.00725 0.10537 -0.03188 0.08285
203 9D 0 0.00000 0.31492 0.00000 0.12372 -0.05382
204 9D+1 0.22344 0.11947 -0.14961 0.03568 -0.03534
205 9D-1 0.38701 -0.06898 -0.25914 -0.02060 0.08427
206 9D+2 0.36369 -0.06456 -0.17256 0.02892 0.19387
207 9D-2 0.20998 0.11183 -0.09963 -0.05009 -0.21854
208 8 H 1S 0.00000 -0.00458 0.00000 -0.53258 0.27053
209 2S 0.00000 0.21777 0.00000 3.21532 0.11797
210 3S 0.00000 -0.28563 0.00000 1.50492 -0.94865
211 4S 0.00000 -0.01034 0.00000 -0.29420 -0.02112
212 5PX -0.30661 -0.04307 0.30879 0.29558 -0.41149
213 5PY 0.53107 -0.02487 -0.53483 0.17065 -0.12839
214 5PZ 0.00000 -0.16797 0.00000 -0.27212 -0.37149
215 6PX 1.37462 0.32410 -0.44621 -0.45784 0.62729
216 6PY -2.38091 0.18712 0.77286 -0.26433 0.05363
217 6PZ 0.00000 1.39697 0.00000 1.26328 -0.01282
218 7PX 0.32220 0.28629 -0.12233 -0.31568 0.43194
219 7PY -0.55807 0.16529 0.21188 -0.18226 0.03919
220 7PZ 0.00000 0.24724 0.00000 0.36635 0.06380
221 8D 0 0.00000 0.34760 0.00000 0.25064 -0.15265
222 8D+1 0.13753 -0.45698 0.10542 -0.23205 0.40241
223 8D-1 -0.23820 -0.26384 -0.18259 -0.13398 0.32742
224 8D+2 -0.23127 0.00419 -0.18250 0.01841 -0.05620
225 8D-2 0.13352 0.00725 0.10537 0.03188 0.08285
226 9D 0 0.00000 0.31492 0.00000 0.12372 0.05382
227 9D+1 0.22344 -0.11947 -0.14961 -0.03568 -0.03534
228 9D-1 -0.38701 -0.06898 0.25914 -0.02060 -0.08427
229 9D+2 -0.36369 -0.06456 0.17256 0.02892 -0.19387
230 9D-2 0.20998 -0.11183 -0.09963 0.05009 -0.21854
211 212 213 214 215
(EG)--V (EG)--V (EG)--V (A2G)--V (A1G)--V
Eigenvalues -- 5.48403 5.64017 5.64017 5.75181 5.78360
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2 2S 0.00000 0.00000 0.00000 0.00000 -0.34016
3 3S 0.00000 0.00000 0.00000 0.00000 -0.65827
4 4S 0.00000 0.00000 0.00000 0.00000 16.52440
5 5S 0.00000 0.00000 0.00000 0.00000 1.96974
6 6PX 0.00000 -0.11282 0.00000 0.00000 0.00000
7 6PY -0.21665 0.00000 -0.11282 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.07818
9 7PX 0.00000 0.92953 0.00000 0.00000 0.00000
10 7PY -0.28796 0.00000 0.92953 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 3.70484
12 8PX 0.00000 3.29097 0.00000 0.00000 0.00000
13 8PY 0.16526 0.00000 3.29097 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 2.33130
15 9PX 0.00000 0.20935 0.00000 0.00000 0.00000
16 9PY -0.00975 0.00000 0.20935 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.15437
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19 10D+1 0.00000 -0.09748 0.00000 0.00000 0.00000
20 10D-1 0.03684 0.00000 -0.09748 0.00000 0.00000
21 10D+2 0.16110 0.00000 0.20374 0.00000 0.00000
22 10D-2 0.00000 0.20374 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.66298
24 11D+1 0.00000 5.59924 0.00000 0.00000 0.00000
25 11D-1 1.36207 0.00000 5.59924 0.00000 0.00000
26 11D+2 0.06034 0.00000 -0.37513 0.00000 0.00000
27 11D-2 0.00000 -0.37513 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 -0.26539
29 12D+1 0.00000 -0.02507 0.00000 0.00000 0.00000
30 12D-1 0.11532 0.00000 -0.02507 0.00000 0.00000
31 12D+2 0.23040 0.00000 -0.76341 0.00000 0.00000
32 12D-2 0.00000 -0.76341 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 -0.59371
34 13F+1 0.00000 -0.73131 0.00000 0.00000 0.00000
35 13F-1 0.83128 0.00000 -0.73131 0.00000 0.00000
36 13F+2 -0.33273 0.00000 0.06760 0.00000 0.00000
37 13F-2 0.00000 0.06760 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 1.21133 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 -0.57756
40 14F 0 0.00000 0.00000 0.00000 0.00000 -1.32616
41 14F+1 0.00000 -0.01651 0.00000 0.00000 0.00000
42 14F-1 -0.76642 0.00000 -0.01651 0.00000 0.00000
43 14F+2 0.06566 0.00000 -0.89746 0.00000 0.00000
44 14F-2 0.00000 -0.89746 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.72020 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.42697
47 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.17558
48 2S 0.00000 0.00000 0.00000 0.00000 -0.34016
49 3S 0.00000 0.00000 0.00000 0.00000 -0.65827
50 4S 0.00000 0.00000 0.00000 0.00000 16.52440
51 5S 0.00000 0.00000 0.00000 0.00000 1.96974
52 6PX 0.00000 0.11282 0.00000 0.00000 0.00000
53 6PY 0.21665 0.00000 0.11282 0.00000 0.00000
54 6PZ 0.00000 0.00000 0.00000 0.00000 -0.07818
55 7PX 0.00000 -0.92953 0.00000 0.00000 0.00000
56 7PY 0.28796 0.00000 -0.92953 0.00000 0.00000
57 7PZ 0.00000 0.00000 0.00000 0.00000 -3.70484
58 8PX 0.00000 -3.29097 0.00000 0.00000 0.00000
59 8PY -0.16526 0.00000 -3.29097 0.00000 0.00000
60 8PZ 0.00000 0.00000 0.00000 0.00000 -2.33130
61 9PX 0.00000 -0.20935 0.00000 0.00000 0.00000
62 9PY 0.00975 0.00000 -0.20935 0.00000 0.00000
63 9PZ 0.00000 0.00000 0.00000 0.00000 -0.15437
64 10D 0 0.00000 0.00000 0.00000 0.00000 -0.83731
65 10D+1 0.00000 -0.09748 0.00000 0.00000 0.00000
66 10D-1 0.03684 0.00000 -0.09748 0.00000 0.00000
67 10D+2 0.16110 0.00000 0.20374 0.00000 0.00000
68 10D-2 0.00000 0.20374 0.00000 0.00000 0.00000
69 11D 0 0.00000 0.00000 0.00000 0.00000 0.66298
70 11D+1 0.00000 5.59924 0.00000 0.00000 0.00000
71 11D-1 1.36207 0.00000 5.59924 0.00000 0.00000
72 11D+2 0.06034 0.00000 -0.37513 0.00000 0.00000
73 11D-2 0.00000 -0.37513 0.00000 0.00000 0.00000
74 12D 0 0.00000 0.00000 0.00000 0.00000 -0.26539
75 12D+1 0.00000 -0.02507 0.00000 0.00000 0.00000
76 12D-1 0.11532 0.00000 -0.02507 0.00000 0.00000
77 12D+2 0.23040 0.00000 -0.76341 0.00000 0.00000
78 12D-2 0.00000 -0.76341 0.00000 0.00000 0.00000
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.59371
80 13F+1 0.00000 0.73131 0.00000 0.00000 0.00000
81 13F-1 -0.83128 0.00000 0.73131 0.00000 0.00000
82 13F+2 0.33273 0.00000 -0.06760 0.00000 0.00000
83 13F-2 0.00000 -0.06760 0.00000 0.00000 0.00000
84 13F+3 0.00000 0.00000 0.00000 -1.21133 0.00000
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.57756
86 14F 0 0.00000 0.00000 0.00000 0.00000 1.32616
87 14F+1 0.00000 0.01651 0.00000 0.00000 0.00000
88 14F-1 0.76642 0.00000 0.01651 0.00000 0.00000
89 14F+2 -0.06566 0.00000 0.89746 0.00000 0.00000
90 14F-2 0.00000 0.89746 0.00000 0.00000 0.00000
91 14F+3 0.00000 0.00000 0.00000 -0.72020 0.00000
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.42697
93 3 H 1S -0.31238 0.00000 -0.37946 0.00000 -0.00047
94 2S -0.13622 0.00000 -3.94483 0.00000 -4.76992
95 3S 1.09541 0.00000 -2.58138 0.00000 -3.43811
96 4S 0.02439 0.00000 -0.09054 0.00000 -0.13379
97 5PX 0.00000 -0.00798 0.00000 0.32414 0.00000
98 5PY 0.48561 0.00000 0.09852 0.00000 0.61834
99 5PZ -0.42896 0.00000 0.49031 0.00000 0.27385
100 6PX 0.00000 -0.84289 0.00000 0.70531 0.00000
101 6PY -0.65825 0.00000 1.44475 0.00000 1.25477
102 6PZ -0.01480 0.00000 -1.83262 0.00000 -0.08239
103 7PX 0.00000 0.25193 0.00000 -0.07571 0.00000
104 7PY -0.45456 0.00000 0.37980 0.00000 0.38880
105 7PZ 0.07367 0.00000 -0.15204 0.00000 0.07710
106 8D 0 0.17626 0.00000 0.40725 0.00000 0.20112
107 8D+1 0.00000 -0.00531 0.00000 -0.45641 0.00000
108 8D-1 0.59144 0.00000 0.19476 0.00000 -0.20925
109 8D+2 0.05041 0.00000 -0.11589 0.00000 0.38705
110 8D-2 0.00000 0.54051 0.00000 -0.45044 0.00000
111 9D 0 -0.06215 0.00000 0.38867 0.00000 0.02801
112 9D+1 0.00000 0.02996 0.00000 0.03825 0.00000
113 9D-1 -0.08399 0.00000 0.57368 0.00000 0.37014
114 9D+2 -0.33047 0.00000 0.17171 0.00000 -0.30748
115 9D-2 0.00000 0.20141 0.00000 -0.00796 0.00000
116 4 H 1S 0.15619 0.32862 0.18973 0.00000 -0.00047
117 2S 0.06811 3.41632 1.97241 0.00000 -4.76992
118 3S -0.54771 2.23554 1.29069 0.00000 -3.43811
119 4S -0.01219 0.07841 0.04527 0.00000 -0.13379
120 5PX 0.12839 0.07190 0.04612 -0.16207 -0.53550
121 5PY 0.26324 0.04612 0.01865 0.28071 -0.30917
122 5PZ 0.21448 -0.42462 -0.24516 0.00000 0.27385
123 6PX -0.05363 0.87284 0.99058 -0.35265 -1.08666
124 6PY -0.56537 0.99058 -0.27098 0.61081 -0.62738
125 6PZ 0.00740 1.58709 0.91631 0.00000 -0.08239
126 7PX -0.03919 0.34783 0.05537 0.03786 -0.33671
127 7PY -0.38669 0.05537 0.28390 -0.06557 -0.19440
128 7PZ -0.03684 0.13167 0.07602 0.00000 0.07710
129 8D 0 -0.08813 -0.35269 -0.20363 0.00000 0.20112
130 8D+1 0.32742 0.14474 0.08663 0.22820 0.18121
131 8D-1 0.02434 0.08663 0.04471 -0.39526 0.10462
132 8D+2 0.14774 -0.28423 0.37641 -0.39009 -0.19352
133 8D-2 -0.05620 0.04821 -0.28423 0.22522 -0.33519
134 9D 0 0.03107 -0.33660 -0.19433 0.00000 0.02801
135 9D+1 -0.08427 0.43775 0.23544 -0.01912 -0.32055
136 9D-1 0.06198 0.23544 0.16589 0.03312 -0.18507
137 9D+2 0.00533 -0.01286 0.19399 -0.00690 0.15374
138 9D-2 -0.19387 0.17914 -0.01286 0.00398 0.26628
139 5 H 1S 0.15619 -0.32862 0.18973 0.00000 -0.00047
140 2S 0.06811 -3.41632 1.97241 0.00000 -4.76992
141 3S -0.54771 -2.23554 1.29069 0.00000 -3.43811
142 4S -0.01219 -0.07841 0.04527 0.00000 -0.13379
143 5PX -0.12839 0.07190 -0.04612 -0.16207 0.53550
144 5PY 0.26324 -0.04612 0.01865 -0.28071 -0.30917
145 5PZ 0.21448 0.42462 -0.24516 0.00000 0.27385
146 6PX 0.05363 0.87284 -0.99058 -0.35265 1.08666
147 6PY -0.56537 -0.99058 -0.27098 -0.61081 -0.62738
148 6PZ 0.00740 -1.58709 0.91631 0.00000 -0.08239
149 7PX 0.03919 0.34783 -0.05537 0.03786 0.33671
150 7PY -0.38669 -0.05537 0.28390 0.06557 -0.19440
151 7PZ -0.03684 -0.13167 0.07602 0.00000 0.07710
152 8D 0 -0.08813 0.35269 -0.20363 0.00000 0.20112
153 8D+1 -0.32742 0.14474 -0.08663 0.22820 -0.18121
154 8D-1 0.02434 -0.08663 0.04471 0.39526 0.10462
155 8D+2 0.14774 0.28423 0.37641 0.39009 -0.19352
156 8D-2 0.05620 0.04821 0.28423 0.22522 0.33519
157 9D 0 0.03107 0.33660 -0.19433 0.00000 0.02801
158 9D+1 0.08427 0.43775 -0.23544 -0.01912 0.32055
159 9D-1 0.06198 -0.23544 0.16589 -0.03312 -0.18507
160 9D+2 0.00533 0.01286 0.19399 0.00690 0.15374
161 9D-2 0.19387 0.17914 0.01286 0.00398 -0.26628
162 6 H 1S -0.31238 0.00000 -0.37946 0.00000 -0.00047
163 2S -0.13622 0.00000 -3.94483 0.00000 -4.76992
164 3S 1.09541 0.00000 -2.58138 0.00000 -3.43811
165 4S 0.02439 0.00000 -0.09054 0.00000 -0.13379
166 5PX 0.00000 0.00798 0.00000 -0.32414 0.00000
167 5PY -0.48561 0.00000 -0.09852 0.00000 -0.61834
168 5PZ 0.42896 0.00000 -0.49031 0.00000 -0.27385
169 6PX 0.00000 0.84289 0.00000 -0.70531 0.00000
170 6PY 0.65825 0.00000 -1.44475 0.00000 -1.25477
171 6PZ 0.01480 0.00000 1.83262 0.00000 0.08239
172 7PX 0.00000 -0.25193 0.00000 0.07571 0.00000
173 7PY 0.45456 0.00000 -0.37980 0.00000 -0.38880
174 7PZ -0.07367 0.00000 0.15204 0.00000 -0.07710
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176 8D+1 0.00000 -0.00531 0.00000 -0.45641 0.00000
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214 5PZ -0.21448 0.42462 0.24516 0.00000 -0.27385
215 6PX 0.05363 -0.87284 -0.99058 0.35265 1.08666
216 6PY 0.56537 -0.99058 0.27098 -0.61081 0.62738
217 6PZ -0.00740 -1.58709 -0.91631 0.00000 0.08239
218 7PX 0.03919 -0.34783 -0.05537 -0.03786 0.33671
219 7PY 0.38669 -0.05537 -0.28390 0.06557 0.19440
220 7PZ 0.03684 -0.13167 -0.07602 0.00000 -0.07710
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223 8D-1 0.02434 0.08663 0.04471 -0.39526 0.10462
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226 9D 0 0.03107 -0.33660 -0.19433 0.00000 0.02801
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230 9D-2 -0.19387 0.17914 -0.01286 0.00398 0.26628
216 217 218 219 220
(EU)--V (EU)--V (A2U)--V (A1G)--V (EG)--V
Eigenvalues -- 5.88189 5.88189 5.93520 6.05341 6.16616
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13 8PY 0.00000 -1.62537 0.00000 0.00000 0.00000
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27 11D-2 3.14002 0.00000 0.00000 0.00000 2.69636
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32 12D-2 1.20239 0.00000 0.00000 0.00000 0.98109
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56 7PY 0.00000 -1.19994 0.00000 0.00000 0.00000
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59 8PY 0.00000 -1.62537 0.00000 0.00000 0.00000
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62 9PY 0.00000 0.00176 0.00000 0.00000 0.00000
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71 11D-1 0.00000 -0.77547 0.00000 0.00000 0.00000
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73 11D-2 -3.14002 0.00000 0.00000 0.00000 2.69636
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78 12D-2 -1.20239 0.00000 0.00000 0.00000 0.98109
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81 13F-1 0.00000 0.71619 0.00000 0.00000 0.00000
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94 2S 0.00000 2.84204 -1.09762 -2.65176 0.00000
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101 6PY 0.00000 -0.48437 1.09248 1.60535 0.00000
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115 9D-2 0.39493 0.00000 0.00000 0.00000 0.35223
116 4 H 1S -0.01305 -0.00754 0.46149 0.71967 -0.78347
117 2S -2.46128 -1.42102 -1.09762 -2.65176 -0.58262
118 3S -2.74051 -1.58224 -2.82667 -2.60434 1.01762
119 4S -0.02280 -0.01316 -0.14580 -0.13501 0.31965
120 5PX 0.01948 -0.02371 0.15465 0.23537 -0.33472
121 5PY -0.02371 0.04686 0.08929 0.13589 -0.12288
122 5PZ 0.20132 0.11623 -0.11664 -0.28351 0.19105
123 6PX -0.71889 0.40620 -0.94612 -1.39027 0.63284
124 6PY 0.40620 -1.18793 -0.54624 -0.80267 1.29325
125 6PZ 1.42367 0.82195 -0.79668 0.12361 -0.40110
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127 7PY 0.06977 -0.70276 -0.28069 -0.33481 0.70220
128 7PZ 0.32312 0.18655 0.08108 0.25685 0.13273
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130 8D+1 0.50661 0.26365 -0.12290 0.03518 -0.07925
131 8D-1 0.26365 0.20217 -0.07096 0.02031 -0.08094
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133 8D-2 0.23718 -0.16139 -0.26736 -0.28104 0.47229
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136 9D-1 0.01604 0.10404 -0.03530 0.02174 -0.13574
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138 9D-2 0.07858 -0.18264 0.02235 -0.12588 0.33435
139 5 H 1S 0.01305 -0.00754 0.46149 0.71967 0.78347
140 2S 2.46128 -1.42102 -1.09762 -2.65176 0.58262
141 3S 2.74051 -1.58224 -2.82667 -2.60434 -1.01762
142 4S 0.02280 -0.01316 -0.14580 -0.13501 -0.31965
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146 6PX -0.71889 -0.40620 0.94612 1.39027 0.63284
147 6PY -0.40620 -1.18793 -0.54624 -0.80267 -1.29325
148 6PZ -1.42367 0.82195 -0.79668 0.12361 0.40110
149 7PX -0.62220 -0.06977 0.48616 0.57990 0.42682
150 7PY -0.06977 -0.70276 -0.28069 -0.33481 -0.70220
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154 8D-1 -0.26365 0.20217 -0.07096 0.02031 0.08094
155 8D+2 0.16139 0.42354 -0.15436 -0.16226 0.12377
156 8D-2 0.23718 0.16139 0.26736 0.28104 0.47229
157 9D 0 0.07778 -0.04491 0.14735 0.10472 0.08131
158 9D+1 0.12256 -0.01604 0.06115 -0.03765 -0.20969
159 9D-1 -0.01604 0.10404 -0.03530 0.02174 0.13574
160 9D+2 0.18264 0.28948 0.01290 -0.07268 0.01032
161 9D-2 0.07858 0.18264 -0.02235 0.12588 0.33435
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165 4S 0.00000 -0.02633 0.14580 -0.13501 0.00000
166 5PX 0.06055 0.00000 0.00000 0.00000 0.12189
167 5PY 0.00000 0.00579 -0.17857 0.27178 0.00000
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169 6PX -1.42246 0.00000 0.00000 0.00000 1.60713
170 6PY 0.00000 -0.48437 1.09248 -1.60535 0.00000
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205 9D-1 0.01604 -0.10404 0.03530 0.02174 0.13574
206 9D+2 -0.18264 -0.28948 -0.01290 -0.07268 0.01032
207 9D-2 -0.07858 -0.18264 0.02235 0.12588 0.33435
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214 5PZ 0.20132 0.11623 -0.11664 0.28351 -0.19105
215 6PX -0.71889 0.40620 -0.94612 1.39027 -0.63284
216 6PY 0.40620 -1.18793 -0.54624 0.80267 -1.29325
217 6PZ 1.42367 0.82195 -0.79668 -0.12361 0.40110
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219 7PY 0.06977 -0.70276 -0.28069 0.33481 -0.70220
220 7PZ 0.32312 0.18655 0.08108 -0.25685 -0.13273
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223 8D-1 -0.26365 -0.20217 0.07096 0.02031 -0.08094
224 8D+2 0.16139 -0.42354 0.15436 -0.16226 -0.12377
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221 222 223 224 225
(EG)--V (EU)--V (EU)--V (A2U)--V (EU)--V
Eigenvalues -- 6.16616 6.24414 6.24414 6.24723 6.68268
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117 2S -4.63599 9.43748 -5.44873 -1.91977 -2.09976
118 3S -4.44985 8.87717 -5.12523 -1.11741 -0.52208
119 4S -0.19918 0.28991 -0.16738 -0.28334 -0.01474
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121 5PY -0.28148 0.33737 -0.18795 -0.11366 -0.11031
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209 2S 4.63599 9.43748 -5.44873 1.91977 -2.09976
210 3S 4.44985 8.87717 -5.12523 1.11741 -0.52208
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212 5PX -0.31727 -0.57751 0.33737 -0.19686 0.19106
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216 6PY -0.85129 -1.85486 1.36031 -0.96523 0.83471
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230 9D-2 0.13600 0.31963 -0.25082 0.30984 -0.35015
Alpha Density Matrix:
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2 2S -0.08256 0.19415
3 3S 0.02476 0.04059 0.01033
4 4S -0.03044 0.06885 0.01427 0.05314
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118 3S -0.00199 0.00302 0.00060 0.00078 -0.00007
119 4S 0.00005 -0.00073 -0.00016 -0.00051 0.00010
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121 5PY -0.00082 0.00173 0.00036 0.00114 -0.00012
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165 4S -0.00029 0.00103 0.00022 0.00037 -0.00013
166 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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197 7PZ 0.00001 0.00001 0.00000 0.00002 0.00001
198 8D 0 0.00000 0.00000 0.00000 0.00000 0.00001
199 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
200 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
201 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
202 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
203 9D 0 0.00000 0.00000 0.00000 0.00000 0.00001
204 9D+1 0.00000 0.00000 0.00001 0.00000 0.00000
205 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
206 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00001
207 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
208 8 H 1S 0.00011 -0.00016 -0.00005 0.00028 -0.00016
209 2S 0.00014 -0.00017 -0.00004 0.00034 -0.00014
210 3S -0.00003 0.00006 -0.00004 -0.00007 0.00006
211 4S 0.00000 0.00001 0.00000 -0.00001 0.00001
212 5PX -0.00001 0.00001 0.00000 -0.00001 0.00001
213 5PY -0.00001 0.00000 0.00001 -0.00001 0.00000
214 5PZ 0.00000 0.00000 0.00001 0.00001 0.00001
215 6PX 0.00001 0.00001 0.00000 0.00002 0.00001
216 6PY 0.00000 -0.00003 0.00002 -0.00001 -0.00002
217 6PZ 0.00000 0.00002 0.00002 0.00000 0.00005
218 7PX 0.00002 -0.00002 -0.00001 0.00005 -0.00002
219 7PY 0.00001 -0.00003 0.00001 0.00002 -0.00003
220 7PZ -0.00001 0.00001 0.00000 -0.00002 0.00001
221 8D 0 0.00000 0.00000 0.00000 0.00000 0.00001
222 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
223 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
224 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
225 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
226 9D 0 0.00000 0.00000 0.00000 0.00000 0.00001
227 9D+1 0.00000 0.00000 -0.00001 0.00000 0.00000
228 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
229 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00001
230 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
181 182 183 184 185
181 9D+1 0.00000
182 9D-1 0.00000 0.00002
183 9D+2 0.00000 -0.00002 0.00003
184 9D-2 0.00000 0.00000 0.00000 0.00001
185 7 H 1S -0.00007 -0.00019 0.00013 -0.00032 0.03782
186 2S -0.00008 -0.00019 0.00017 -0.00040 0.04543
187 3S 0.00002 -0.00005 0.00008 0.00007 -0.00592
188 4S 0.00000 0.00000 0.00000 0.00001 -0.00093
189 5PX 0.00000 -0.00002 0.00001 -0.00002 0.00254
190 5PY 0.00000 0.00002 -0.00002 0.00002 -0.00146
191 5PZ 0.00000 0.00001 0.00001 -0.00001 0.00120
192 6PX 0.00000 -0.00001 0.00000 0.00002 -0.00054
193 6PY 0.00000 0.00003 -0.00004 0.00001 0.00031
194 6PZ 0.00000 0.00004 0.00001 0.00000 -0.00044
195 7PX 0.00001 0.00002 -0.00001 0.00005 -0.00515
196 7PY 0.00000 0.00001 -0.00002 -0.00002 0.00298
197 7PZ 0.00000 0.00000 0.00000 0.00003 -0.00302
198 8D 0 0.00000 0.00001 0.00000 0.00000 -0.00020
199 8D+1 0.00000 0.00000 0.00000 0.00000 0.00033
200 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00019
201 8D+2 0.00000 0.00000 0.00000 0.00000 0.00023
202 8D-2 0.00000 0.00001 0.00000 0.00000 -0.00040
203 9D 0 0.00000 0.00000 0.00001 0.00000 0.00031
204 9D+1 0.00000 0.00001 -0.00001 0.00000 -0.00060
205 9D-1 0.00000 0.00000 0.00000 0.00000 0.00035
206 9D+2 0.00000 0.00001 -0.00001 0.00000 -0.00039
207 9D-2 0.00000 0.00000 0.00001 0.00000 0.00067
208 8 H 1S 0.00007 -0.00019 0.00013 0.00032 -0.00355
209 2S 0.00008 -0.00019 0.00017 0.00040 -0.00531
210 3S -0.00002 -0.00005 0.00008 -0.00007 0.00361
211 4S 0.00000 0.00000 0.00000 -0.00001 0.00012
212 5PX 0.00000 0.00002 -0.00001 -0.00002 -0.00039
213 5PY 0.00000 0.00002 -0.00002 -0.00002 0.00056
214 5PZ 0.00000 0.00001 0.00001 0.00001 -0.00042
215 6PX 0.00000 0.00001 0.00000 0.00002 -0.00177
216 6PY 0.00000 0.00003 -0.00004 -0.00001 0.00130
217 6PZ 0.00000 0.00004 0.00001 0.00000 -0.00088
218 7PX 0.00001 -0.00002 0.00001 0.00005 -0.00184
219 7PY 0.00000 0.00001 -0.00002 0.00002 0.00081
220 7PZ 0.00000 0.00000 0.00000 -0.00003 0.00080
221 8D 0 0.00000 0.00001 0.00000 0.00000 -0.00012
222 8D+1 0.00000 0.00000 0.00000 0.00000 0.00008
223 8D-1 0.00000 0.00000 0.00000 0.00000 0.00018
224 8D+2 0.00000 0.00000 0.00000 0.00000 0.00027
225 8D-2 0.00000 -0.00001 0.00000 0.00000 -0.00009
226 9D 0 0.00000 0.00000 0.00001 0.00000 -0.00016
227 9D+1 0.00000 -0.00001 0.00001 0.00000 0.00013
228 9D-1 0.00000 0.00000 0.00000 0.00000 0.00016
229 9D+2 0.00000 0.00001 -0.00001 0.00000 0.00022
230 9D-2 0.00000 0.00000 -0.00001 0.00000 -0.00027
186 187 188 189 190
186 2S 0.05489
187 3S -0.00728 0.00217
188 4S -0.00113 0.00025 0.00004
189 5PX 0.00302 -0.00036 -0.00006 0.00018
190 5PY -0.00175 0.00021 0.00004 -0.00009 0.00008
191 5PZ 0.00152 -0.00025 -0.00003 0.00007 -0.00004
192 6PX -0.00071 0.00015 0.00001 -0.00001 0.00004
193 6PY 0.00041 -0.00009 0.00000 0.00004 0.00004
194 6PZ -0.00022 -0.00004 0.00001 -0.00005 0.00003
195 7PX -0.00621 0.00103 0.00014 -0.00033 0.00022
196 7PY 0.00358 -0.00059 -0.00008 0.00022 -0.00007
197 7PZ -0.00363 0.00027 0.00004 -0.00019 0.00011
198 8D 0 -0.00021 0.00001 0.00000 -0.00002 0.00001
199 8D+1 0.00043 -0.00008 -0.00001 0.00002 -0.00001
200 8D-1 -0.00025 0.00004 0.00001 -0.00001 0.00001
201 8D+2 0.00027 -0.00003 -0.00001 0.00002 0.00000
202 8D-2 -0.00047 0.00005 0.00001 -0.00003 0.00002
203 9D 0 0.00043 -0.00006 -0.00001 0.00002 -0.00001
204 9D+1 -0.00070 0.00006 0.00001 -0.00004 0.00003
205 9D-1 0.00040 -0.00003 -0.00001 0.00003 -0.00001
206 9D+2 -0.00048 0.00004 0.00001 -0.00002 0.00002
207 9D-2 0.00083 -0.00006 -0.00002 0.00005 -0.00002
208 8 H 1S -0.00531 0.00361 0.00012 0.00039 0.00056
209 2S -0.00734 0.00451 0.00017 0.00039 0.00074
210 3S 0.00451 -0.00095 -0.00012 0.00015 -0.00028
211 4S 0.00017 -0.00012 -0.00001 -0.00001 -0.00002
212 5PX -0.00039 -0.00015 0.00001 -0.00007 -0.00001
213 5PY 0.00074 -0.00028 -0.00002 0.00001 -0.00002
214 5PZ -0.00047 0.00016 0.00001 -0.00001 0.00004
215 6PX -0.00213 0.00030 0.00004 -0.00011 0.00007
216 6PY 0.00162 -0.00037 -0.00004 0.00009 -0.00001
217 6PZ -0.00076 0.00010 0.00002 -0.00007 0.00005
218 7PX -0.00238 0.00068 0.00005 -0.00004 0.00013
219 7PY 0.00090 0.00014 0.00000 0.00010 0.00004
220 7PZ 0.00100 -0.00015 0.00000 0.00000 -0.00007
221 8D 0 -0.00010 0.00000 0.00000 -0.00001 0.00001
222 8D+1 0.00008 -0.00004 0.00000 0.00000 -0.00001
223 8D-1 0.00021 -0.00006 -0.00001 0.00001 -0.00001
224 8D+2 0.00032 -0.00004 -0.00001 0.00002 0.00000
225 8D-2 -0.00014 0.00007 0.00000 0.00000 0.00000
226 9D 0 -0.00014 0.00006 0.00001 -0.00001 0.00001
227 9D+1 0.00013 0.00006 0.00000 0.00002 0.00000
228 9D-1 0.00017 0.00001 0.00000 0.00002 0.00000
229 9D+2 0.00026 -0.00010 -0.00001 0.00001 -0.00001
230 9D-2 -0.00034 -0.00004 0.00000 -0.00003 0.00000
191 192 193 194 195
191 5PZ 0.00006
192 6PX -0.00003 0.00009
193 6PY 0.00002 0.00006 0.00016
194 6PZ 0.00006 -0.00005 0.00003 0.00029
195 7PX -0.00017 0.00012 0.00002 0.00005 0.00079
196 7PY 0.00010 0.00002 0.00014 -0.00003 -0.00035
197 7PZ -0.00009 0.00009 -0.00005 0.00001 0.00037
198 8D 0 0.00000 0.00000 0.00000 0.00004 0.00003
199 8D+1 0.00002 -0.00001 0.00001 0.00003 -0.00005
200 8D-1 -0.00001 0.00001 0.00001 -0.00002 0.00003
201 8D+2 0.00001 0.00001 0.00002 -0.00001 -0.00002
202 8D-2 -0.00001 0.00001 0.00001 0.00002 0.00006
203 9D 0 0.00003 -0.00001 0.00001 0.00006 -0.00004
204 9D+1 -0.00001 0.00000 0.00000 0.00003 0.00008
205 9D-1 0.00001 0.00000 0.00000 -0.00002 -0.00004
206 9D+2 -0.00002 0.00002 0.00002 -0.00001 0.00006
207 9D-2 0.00003 0.00000 0.00002 0.00002 -0.00008
208 8 H 1S -0.00042 0.00177 0.00130 -0.00088 0.00184
209 2S -0.00047 0.00213 0.00162 -0.00076 0.00238
210 3S 0.00016 -0.00030 -0.00037 0.00010 -0.00068
211 4S 0.00001 -0.00004 -0.00004 0.00002 -0.00005
212 5PX 0.00001 -0.00011 -0.00009 0.00007 -0.00004
213 5PY 0.00004 -0.00007 -0.00001 0.00005 -0.00013
214 5PZ -0.00001 0.00006 0.00006 0.00004 0.00011
215 6PX -0.00006 0.00004 -0.00001 0.00002 0.00026
216 6PY 0.00006 0.00001 0.00013 0.00004 -0.00015
217 6PZ 0.00004 -0.00002 0.00004 0.00028 0.00013
218 7PX -0.00011 0.00026 0.00015 -0.00013 0.00040
219 7PY 0.00000 0.00012 0.00021 -0.00006 0.00004
220 7PZ 0.00004 -0.00016 -0.00012 0.00004 -0.00023
221 8D 0 0.00001 -0.00001 0.00000 0.00004 0.00001
222 8D+1 0.00000 -0.00001 -0.00002 -0.00002 -0.00003
223 8D-1 0.00000 -0.00001 0.00000 -0.00001 -0.00003
224 8D+2 0.00001 0.00001 0.00002 -0.00001 -0.00003
225 8D-2 -0.00001 0.00002 0.00000 -0.00002 0.00003
226 9D 0 0.00001 0.00001 0.00002 0.00005 0.00004
227 9D+1 -0.00001 0.00003 0.00001 -0.00003 0.00000
228 9D-1 0.00000 0.00001 0.00001 -0.00002 -0.00001
229 9D+2 0.00001 -0.00002 0.00001 0.00000 -0.00004
230 9D-2 -0.00001 -0.00003 -0.00003 -0.00001 0.00001
196 197 198 199 200
196 7PY 0.00038
197 7PZ -0.00021 0.00041
198 8D 0 -0.00001 0.00002 0.00001
199 8D+1 0.00003 -0.00002 0.00000 0.00001
200 8D-1 -0.00001 0.00001 0.00000 0.00000 0.00000
201 8D+2 0.00003 -0.00002 0.00000 0.00000 0.00000
202 8D-2 -0.00002 0.00003 0.00000 0.00000 0.00000
203 9D 0 0.00002 -0.00002 0.00001 0.00001 -0.00001
204 9D+1 -0.00004 0.00004 0.00001 0.00000 0.00000
205 9D-1 0.00003 -0.00002 0.00000 0.00000 0.00000
206 9D+2 -0.00001 0.00003 0.00000 0.00000 0.00000
207 9D-2 0.00006 -0.00005 0.00000 0.00001 0.00000
208 8 H 1S 0.00081 0.00080 -0.00012 -0.00008 0.00018
209 2S 0.00090 0.00100 -0.00010 -0.00008 0.00021
210 3S 0.00014 -0.00015 0.00000 0.00004 -0.00006
211 4S 0.00000 0.00000 0.00000 0.00000 -0.00001
212 5PX -0.00010 0.00000 0.00001 0.00000 -0.00001
213 5PY 0.00004 -0.00007 0.00001 0.00001 -0.00001
214 5PZ 0.00000 0.00004 0.00001 0.00000 0.00000
215 6PX -0.00012 0.00016 0.00001 -0.00001 0.00001
216 6PY 0.00021 -0.00012 0.00000 0.00002 0.00000
217 6PZ -0.00006 0.00004 0.00004 0.00002 -0.00001
218 7PX -0.00004 0.00023 -0.00001 -0.00003 0.00003
219 7PY 0.00021 -0.00013 -0.00001 0.00000 0.00001
220 7PZ -0.00013 -0.00017 0.00000 0.00001 -0.00001
221 8D 0 -0.00001 0.00000 0.00001 0.00000 0.00000
222 8D+1 0.00000 -0.00001 0.00000 0.00000 0.00000
223 8D-1 0.00001 -0.00001 0.00000 0.00000 0.00000
224 8D+2 0.00004 -0.00002 0.00000 0.00000 0.00000
225 8D-2 -0.00001 0.00002 0.00000 0.00000 0.00000
226 9D 0 0.00000 0.00001 0.00001 0.00000 0.00000
227 9D+1 0.00002 0.00000 -0.00001 0.00000 0.00000
228 9D-1 0.00002 0.00000 0.00000 0.00000 0.00000
229 9D+2 0.00002 -0.00003 0.00000 0.00000 0.00000
230 9D-2 -0.00004 0.00001 0.00000 0.00000 0.00000
201 202 203 204 205
201 8D+2 0.00000
202 8D-2 0.00000 0.00001
203 9D 0 0.00000 0.00000 0.00002
204 9D+1 0.00000 0.00001 0.00000 0.00001
205 9D-1 0.00000 0.00000 0.00000 -0.00001 0.00000
206 9D+2 0.00000 0.00001 -0.00001 0.00001 0.00000
207 9D-2 0.00001 -0.00001 0.00001 -0.00001 0.00001
208 8 H 1S 0.00027 0.00009 -0.00016 -0.00013 0.00016
209 2S 0.00032 0.00014 -0.00014 -0.00013 0.00017
210 3S -0.00004 -0.00007 0.00006 -0.00006 0.00001
211 4S -0.00001 0.00000 0.00001 0.00000 0.00000
212 5PX -0.00002 0.00000 0.00001 0.00002 -0.00002
213 5PY 0.00000 0.00000 0.00001 0.00000 0.00000
214 5PZ 0.00001 0.00001 0.00001 0.00001 0.00000
215 6PX -0.00001 0.00002 -0.00001 0.00003 -0.00001
216 6PY 0.00002 0.00000 0.00002 -0.00001 0.00001
217 6PZ -0.00001 0.00002 0.00005 0.00003 -0.00002
218 7PX 0.00003 0.00003 -0.00004 0.00000 0.00001
219 7PY 0.00004 0.00001 0.00000 -0.00002 0.00002
220 7PZ -0.00002 -0.00002 0.00001 0.00000 0.00000
221 8D 0 0.00000 0.00000 0.00001 0.00001 0.00000
222 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
223 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
224 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
225 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
226 9D 0 0.00000 0.00000 0.00001 0.00000 0.00000
227 9D+1 0.00000 0.00000 0.00000 -0.00001 0.00001
228 9D-1 0.00000 0.00000 0.00000 -0.00001 0.00000
229 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
230 9D-2 -0.00001 0.00000 -0.00001 0.00001 -0.00001
206 207 208 209 210
206 9D+2 0.00001
207 9D-2 -0.00001 0.00002
208 8 H 1S 0.00022 0.00027 0.03782
209 2S 0.00026 0.00034 0.04543 0.05489
210 3S -0.00010 0.00004 -0.00592 -0.00728 0.00217
211 4S -0.00001 0.00000 -0.00093 -0.00113 0.00025
212 5PX -0.00001 -0.00003 -0.00254 -0.00302 0.00036
213 5PY -0.00001 0.00000 -0.00146 -0.00175 0.00021
214 5PZ 0.00001 0.00001 0.00120 0.00152 -0.00025
215 6PX 0.00002 -0.00003 0.00054 0.00071 -0.00015
216 6PY 0.00001 0.00003 0.00031 0.00041 -0.00009
217 6PZ 0.00000 0.00001 -0.00044 -0.00022 -0.00004
218 7PX 0.00004 0.00001 0.00515 0.00621 -0.00103
219 7PY 0.00002 0.00004 0.00298 0.00358 -0.00059
220 7PZ -0.00003 -0.00001 -0.00302 -0.00363 0.00027
221 8D 0 0.00000 0.00000 -0.00020 -0.00021 0.00001
222 8D+1 0.00000 0.00000 -0.00033 -0.00043 0.00008
223 8D-1 0.00000 0.00000 -0.00019 -0.00025 0.00004
224 8D+2 0.00000 0.00001 0.00023 0.00027 -0.00003
225 8D-2 0.00000 0.00000 0.00040 0.00047 -0.00005
226 9D 0 0.00000 0.00001 0.00031 0.00043 -0.00006
227 9D+1 0.00000 0.00001 0.00060 0.00070 -0.00006
228 9D-1 0.00000 0.00001 0.00035 0.00040 -0.00003
229 9D+2 0.00000 0.00000 -0.00039 -0.00048 0.00004
230 9D-2 0.00000 -0.00002 -0.00067 -0.00083 0.00006
211 212 213 214 215
211 4S 0.00004
212 5PX 0.00006 0.00018
213 5PY 0.00004 0.00009 0.00008
214 5PZ -0.00003 -0.00007 -0.00004 0.00006
215 6PX -0.00001 -0.00001 -0.00004 0.00003 0.00009
216 6PY 0.00000 -0.00004 0.00004 0.00002 -0.00006
217 6PZ 0.00001 0.00005 0.00003 0.00006 0.00005
218 7PX -0.00014 -0.00033 -0.00022 0.00017 0.00012
219 7PY -0.00008 -0.00022 -0.00007 0.00010 -0.00002
220 7PZ 0.00004 0.00019 0.00011 -0.00009 -0.00009
221 8D 0 0.00000 0.00002 0.00001 0.00000 0.00000
222 8D+1 0.00001 0.00002 0.00001 -0.00002 -0.00001
223 8D-1 0.00001 0.00001 0.00001 -0.00001 -0.00001
224 8D+2 -0.00001 -0.00002 0.00000 0.00001 -0.00001
225 8D-2 -0.00001 -0.00003 -0.00002 0.00001 0.00001
226 9D 0 -0.00001 -0.00002 -0.00001 0.00003 0.00001
227 9D+1 -0.00001 -0.00004 -0.00003 0.00001 0.00000
228 9D-1 -0.00001 -0.00003 -0.00001 0.00001 0.00000
229 9D+2 0.00001 0.00002 0.00002 -0.00002 -0.00002
230 9D-2 0.00002 0.00005 0.00002 -0.00003 0.00000
216 217 218 219 220
216 6PY 0.00016
217 6PZ 0.00003 0.00029
218 7PX -0.00002 -0.00005 0.00079
219 7PY 0.00014 -0.00003 0.00035 0.00038
220 7PZ -0.00005 0.00001 -0.00037 -0.00021 0.00041
221 8D 0 0.00000 0.00004 -0.00003 -0.00001 0.00002
222 8D+1 -0.00001 -0.00003 -0.00005 -0.00003 0.00002
223 8D-1 0.00001 -0.00002 -0.00003 -0.00001 0.00001
224 8D+2 0.00002 -0.00001 0.00002 0.00003 -0.00002
225 8D-2 -0.00001 -0.00002 0.00006 0.00002 -0.00003
226 9D 0 0.00001 0.00006 0.00004 0.00002 -0.00002
227 9D+1 0.00000 -0.00003 0.00008 0.00004 -0.00004
228 9D-1 0.00000 -0.00002 0.00004 0.00003 -0.00002
229 9D+2 0.00002 -0.00001 -0.00006 -0.00001 0.00003
230 9D-2 -0.00002 -0.00002 -0.00008 -0.00006 0.00005
221 222 223 224 225
221 8D 0 0.00001
222 8D+1 0.00000 0.00001
223 8D-1 0.00000 0.00000 0.00000
224 8D+2 0.00000 0.00000 0.00000 0.00000
225 8D-2 0.00000 0.00000 0.00000 0.00000 0.00001
226 9D 0 0.00001 -0.00001 -0.00001 0.00000 0.00000
227 9D+1 -0.00001 0.00000 0.00000 0.00000 0.00001
228 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
229 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00001
230 9D-2 0.00000 0.00001 0.00000 -0.00001 -0.00001
226 227 228 229 230
226 9D 0 0.00002
227 9D+1 0.00000 0.00001
228 9D-1 0.00000 0.00001 0.00000
229 9D+2 -0.00001 -0.00001 0.00000 0.00001
230 9D-2 -0.00001 -0.00001 -0.00001 0.00001 0.00002
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 0.98954
2 2S -0.08256 0.19415
3 3S 0.02476 0.04059 0.01033
4 4S -0.03044 0.06885 0.01427 0.05314
5 5S 0.00447 -0.01413 -0.00302 -0.00428 0.00169
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ -0.00048 0.00064 0.00002 0.03887 0.00066
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ -0.00178 0.00217 0.00029 0.05052 0.00074
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ -0.00138 0.00540 0.00109 0.03321 0.00036
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ -0.00059 0.00282 0.00061 0.00369 -0.00027
18 10D 0 -0.00011 0.00010 0.00003 -0.00292 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00093 0.00023 -0.00773 -0.00013
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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227 9D+1 -0.00001 0.00003 0.00001 -0.00003 0.00000
228 9D-1 0.00000 0.00001 0.00001 -0.00002 -0.00001
229 9D+2 0.00001 -0.00002 0.00001 0.00000 -0.00004
230 9D-2 -0.00001 -0.00003 -0.00003 -0.00001 0.00001
196 197 198 199 200
196 7PY 0.00038
197 7PZ -0.00021 0.00041
198 8D 0 -0.00001 0.00002 0.00001
199 8D+1 0.00003 -0.00002 0.00000 0.00001
200 8D-1 -0.00001 0.00001 0.00000 0.00000 0.00000
201 8D+2 0.00003 -0.00002 0.00000 0.00000 0.00000
202 8D-2 -0.00002 0.00003 0.00000 0.00000 0.00000
203 9D 0 0.00002 -0.00002 0.00001 0.00001 -0.00001
204 9D+1 -0.00004 0.00004 0.00001 0.00000 0.00000
205 9D-1 0.00003 -0.00002 0.00000 0.00000 0.00000
206 9D+2 -0.00001 0.00003 0.00000 0.00000 0.00000
207 9D-2 0.00006 -0.00005 0.00000 0.00001 0.00000
208 8 H 1S 0.00081 0.00080 -0.00012 -0.00008 0.00018
209 2S 0.00090 0.00100 -0.00010 -0.00008 0.00021
210 3S 0.00014 -0.00015 0.00000 0.00004 -0.00006
211 4S 0.00000 0.00000 0.00000 0.00000 -0.00001
212 5PX -0.00010 0.00000 0.00001 0.00000 -0.00001
213 5PY 0.00004 -0.00007 0.00001 0.00001 -0.00001
214 5PZ 0.00000 0.00004 0.00001 0.00000 0.00000
215 6PX -0.00012 0.00016 0.00001 -0.00001 0.00001
216 6PY 0.00021 -0.00012 0.00000 0.00002 0.00000
217 6PZ -0.00006 0.00004 0.00004 0.00002 -0.00001
218 7PX -0.00004 0.00023 -0.00001 -0.00003 0.00003
219 7PY 0.00021 -0.00013 -0.00001 0.00000 0.00001
220 7PZ -0.00013 -0.00017 0.00000 0.00001 -0.00001
221 8D 0 -0.00001 0.00000 0.00001 0.00000 0.00000
222 8D+1 0.00000 -0.00001 0.00000 0.00000 0.00000
223 8D-1 0.00001 -0.00001 0.00000 0.00000 0.00000
224 8D+2 0.00004 -0.00002 0.00000 0.00000 0.00000
225 8D-2 -0.00001 0.00002 0.00000 0.00000 0.00000
226 9D 0 0.00000 0.00001 0.00001 0.00000 0.00000
227 9D+1 0.00002 0.00000 -0.00001 0.00000 0.00000
228 9D-1 0.00002 0.00000 0.00000 0.00000 0.00000
229 9D+2 0.00002 -0.00003 0.00000 0.00000 0.00000
230 9D-2 -0.00004 0.00001 0.00000 0.00000 0.00000
201 202 203 204 205
201 8D+2 0.00000
202 8D-2 0.00000 0.00001
203 9D 0 0.00000 0.00000 0.00002
204 9D+1 0.00000 0.00001 0.00000 0.00001
205 9D-1 0.00000 0.00000 0.00000 -0.00001 0.00000
206 9D+2 0.00000 0.00001 -0.00001 0.00001 0.00000
207 9D-2 0.00001 -0.00001 0.00001 -0.00001 0.00001
208 8 H 1S 0.00027 0.00009 -0.00016 -0.00013 0.00016
209 2S 0.00032 0.00014 -0.00014 -0.00013 0.00017
210 3S -0.00004 -0.00007 0.00006 -0.00006 0.00001
211 4S -0.00001 0.00000 0.00001 0.00000 0.00000
212 5PX -0.00002 0.00000 0.00001 0.00002 -0.00002
213 5PY 0.00000 0.00000 0.00001 0.00000 0.00000
214 5PZ 0.00001 0.00001 0.00001 0.00001 0.00000
215 6PX -0.00001 0.00002 -0.00001 0.00003 -0.00001
216 6PY 0.00002 0.00000 0.00002 -0.00001 0.00001
217 6PZ -0.00001 0.00002 0.00005 0.00003 -0.00002
218 7PX 0.00003 0.00003 -0.00004 0.00000 0.00001
219 7PY 0.00004 0.00001 0.00000 -0.00002 0.00002
220 7PZ -0.00002 -0.00002 0.00001 0.00000 0.00000
221 8D 0 0.00000 0.00000 0.00001 0.00001 0.00000
222 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
223 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
224 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
225 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
226 9D 0 0.00000 0.00000 0.00001 0.00000 0.00000
227 9D+1 0.00000 0.00000 0.00000 -0.00001 0.00001
228 9D-1 0.00000 0.00000 0.00000 -0.00001 0.00000
229 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
230 9D-2 -0.00001 0.00000 -0.00001 0.00001 -0.00001
206 207 208 209 210
206 9D+2 0.00001
207 9D-2 -0.00001 0.00002
208 8 H 1S 0.00022 0.00027 0.03782
209 2S 0.00026 0.00034 0.04543 0.05489
210 3S -0.00010 0.00004 -0.00592 -0.00728 0.00217
211 4S -0.00001 0.00000 -0.00093 -0.00113 0.00025
212 5PX -0.00001 -0.00003 -0.00254 -0.00302 0.00036
213 5PY -0.00001 0.00000 -0.00146 -0.00175 0.00021
214 5PZ 0.00001 0.00001 0.00120 0.00152 -0.00025
215 6PX 0.00002 -0.00003 0.00054 0.00071 -0.00015
216 6PY 0.00001 0.00003 0.00031 0.00041 -0.00009
217 6PZ 0.00000 0.00001 -0.00044 -0.00022 -0.00004
218 7PX 0.00004 0.00001 0.00515 0.00621 -0.00103
219 7PY 0.00002 0.00004 0.00298 0.00358 -0.00059
220 7PZ -0.00003 -0.00001 -0.00302 -0.00363 0.00027
221 8D 0 0.00000 0.00000 -0.00020 -0.00021 0.00001
222 8D+1 0.00000 0.00000 -0.00033 -0.00043 0.00008
223 8D-1 0.00000 0.00000 -0.00019 -0.00025 0.00004
224 8D+2 0.00000 0.00001 0.00023 0.00027 -0.00003
225 8D-2 0.00000 0.00000 0.00040 0.00047 -0.00005
226 9D 0 0.00000 0.00001 0.00031 0.00043 -0.00006
227 9D+1 0.00000 0.00001 0.00060 0.00070 -0.00006
228 9D-1 0.00000 0.00001 0.00035 0.00040 -0.00003
229 9D+2 0.00000 0.00000 -0.00039 -0.00048 0.00004
230 9D-2 0.00000 -0.00002 -0.00067 -0.00083 0.00006
211 212 213 214 215
211 4S 0.00004
212 5PX 0.00006 0.00018
213 5PY 0.00004 0.00009 0.00008
214 5PZ -0.00003 -0.00007 -0.00004 0.00006
215 6PX -0.00001 -0.00001 -0.00004 0.00003 0.00009
216 6PY 0.00000 -0.00004 0.00004 0.00002 -0.00006
217 6PZ 0.00001 0.00005 0.00003 0.00006 0.00005
218 7PX -0.00014 -0.00033 -0.00022 0.00017 0.00012
219 7PY -0.00008 -0.00022 -0.00007 0.00010 -0.00002
220 7PZ 0.00004 0.00019 0.00011 -0.00009 -0.00009
221 8D 0 0.00000 0.00002 0.00001 0.00000 0.00000
222 8D+1 0.00001 0.00002 0.00001 -0.00002 -0.00001
223 8D-1 0.00001 0.00001 0.00001 -0.00001 -0.00001
224 8D+2 -0.00001 -0.00002 0.00000 0.00001 -0.00001
225 8D-2 -0.00001 -0.00003 -0.00002 0.00001 0.00001
226 9D 0 -0.00001 -0.00002 -0.00001 0.00003 0.00001
227 9D+1 -0.00001 -0.00004 -0.00003 0.00001 0.00000
228 9D-1 -0.00001 -0.00003 -0.00001 0.00001 0.00000
229 9D+2 0.00001 0.00002 0.00002 -0.00002 -0.00002
230 9D-2 0.00002 0.00005 0.00002 -0.00003 0.00000
216 217 218 219 220
216 6PY 0.00016
217 6PZ 0.00003 0.00029
218 7PX -0.00002 -0.00005 0.00079
219 7PY 0.00014 -0.00003 0.00035 0.00038
220 7PZ -0.00005 0.00001 -0.00037 -0.00021 0.00041
221 8D 0 0.00000 0.00004 -0.00003 -0.00001 0.00002
222 8D+1 -0.00001 -0.00003 -0.00005 -0.00003 0.00002
223 8D-1 0.00001 -0.00002 -0.00003 -0.00001 0.00001
224 8D+2 0.00002 -0.00001 0.00002 0.00003 -0.00002
225 8D-2 -0.00001 -0.00002 0.00006 0.00002 -0.00003
226 9D 0 0.00001 0.00006 0.00004 0.00002 -0.00002
227 9D+1 0.00000 -0.00003 0.00008 0.00004 -0.00004
228 9D-1 0.00000 -0.00002 0.00004 0.00003 -0.00002
229 9D+2 0.00002 -0.00001 -0.00006 -0.00001 0.00003
230 9D-2 -0.00002 -0.00002 -0.00008 -0.00006 0.00005
221 222 223 224 225
221 8D 0 0.00001
222 8D+1 0.00000 0.00001
223 8D-1 0.00000 0.00000 0.00000
224 8D+2 0.00000 0.00000 0.00000 0.00000
225 8D-2 0.00000 0.00000 0.00000 0.00000 0.00001
226 9D 0 0.00001 -0.00001 -0.00001 0.00000 0.00000
227 9D+1 -0.00001 0.00000 0.00000 0.00000 0.00001
228 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
229 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00001
230 9D-2 0.00000 0.00001 0.00000 -0.00001 -0.00001
226 227 228 229 230
226 9D 0 0.00002
227 9D+1 0.00000 0.00001
228 9D-1 0.00000 0.00001 0.00000
229 9D+2 -0.00001 -0.00001 0.00000 0.00001
230 9D-2 -0.00001 -0.00001 -0.00001 0.00001 0.00002
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 1.97908
2 2S -0.01706 0.38830
3 3S 0.02560 0.06210 0.02067
4 4S -0.00898 0.11497 0.01529 0.10628
5 5S 0.00061 -0.01418 -0.00165 -0.00696 0.00339
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 C 1S 0.00000 -0.00040 0.00000 0.00127 -0.00008
48 2S -0.00040 0.01216 0.00113 -0.01286 0.00567
49 3S 0.00000 0.00113 0.00005 -0.00140 0.00067
50 4S 0.00127 -0.01286 -0.00140 0.01117 0.00849
51 5S -0.00008 0.00567 0.00067 0.00849 -0.00197
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
54 6PZ -0.00003 0.00801 0.00050 -0.00347 -0.00036
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
57 7PZ -0.00197 0.03762 0.00497 -0.01558 -0.00190
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
60 8PZ -0.00203 0.03211 0.00451 -0.02009 -0.00321
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
63 9PZ -0.00009 0.00275 0.00033 -0.00018 -0.00065
64 10D 0 -0.00001 0.00091 0.00012 -0.00008 -0.00001
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
69 11D 0 -0.00137 0.00800 0.00153 -0.00133 -0.00009
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
74 12D 0 -0.00032 0.00371 0.00058 -0.00085 -0.00014
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
79 13F 0 -0.00006 0.00030 0.00008 -0.00003 0.00000
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
86 14F 0 -0.00023 -0.00029 -0.00011 0.00007 0.00000
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
93 3 H 1S -0.00026 0.01665 0.00149 0.01196 -0.00085
94 2S -0.00238 0.04345 0.00560 0.02918 -0.00272
95 3S -0.00033 0.00331 0.00038 0.00121 -0.00011
96 4S 0.00000 -0.00047 -0.00005 -0.00060 0.00018
97 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 5PY -0.00007 0.00141 0.00023 0.00043 -0.00001
99 5PZ -0.00001 0.00022 0.00004 0.00001 0.00000
100 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
101 6PY -0.00018 0.00104 0.00019 0.00058 -0.00001
102 6PZ -0.00006 0.00060 0.00012 -0.00056 -0.00001
103 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
104 7PY 0.00020 -0.00371 -0.00054 -0.00294 0.00013
105 7PZ 0.00003 -0.00069 -0.00010 -0.00043 0.00004
106 8D 0 0.00000 0.00000 0.00000 0.00001 0.00000
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
108 8D-1 -0.00004 0.00010 0.00003 0.00000 0.00000
109 8D+2 -0.00006 0.00012 0.00004 0.00003 0.00000
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
111 9D 0 0.00003 -0.00023 -0.00006 0.00002 0.00000
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
113 9D-1 0.00005 -0.00053 -0.00013 -0.00018 0.00000
114 9D+2 0.00016 -0.00120 -0.00030 -0.00019 0.00001
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
116 4 H 1S -0.00026 0.01665 0.00149 0.01196 -0.00085
117 2S -0.00238 0.04345 0.00560 0.02918 -0.00272
118 3S -0.00033 0.00331 0.00038 0.00121 -0.00011
119 4S 0.00000 -0.00047 -0.00005 -0.00060 0.00018
120 5PX -0.00005 0.00106 0.00017 0.00033 -0.00001
121 5PY -0.00002 0.00035 0.00006 0.00011 0.00000
122 5PZ -0.00001 0.00022 0.00004 0.00001 0.00000
123 6PX -0.00014 0.00078 0.00014 0.00043 -0.00001
124 6PY -0.00005 0.00026 0.00005 0.00014 0.00000
125 6PZ -0.00006 0.00060 0.00012 -0.00056 -0.00001
126 7PX 0.00015 -0.00279 -0.00040 -0.00221 0.00009
127 7PY 0.00005 -0.00093 -0.00013 -0.00074 0.00003
128 7PZ 0.00003 -0.00069 -0.00010 -0.00043 0.00004
129 8D 0 0.00000 0.00000 0.00000 0.00001 0.00000
130 8D+1 -0.00003 0.00008 0.00003 0.00000 0.00000
131 8D-1 -0.00001 0.00003 0.00001 0.00000 0.00000
132 8D+2 -0.00001 0.00003 0.00001 0.00001 0.00000
133 8D-2 -0.00004 0.00009 0.00003 0.00002 0.00000
134 9D 0 0.00003 -0.00023 -0.00006 0.00002 0.00000
135 9D+1 0.00004 -0.00039 -0.00010 -0.00014 0.00000
136 9D-1 0.00001 -0.00013 -0.00003 -0.00005 0.00000
137 9D+2 0.00004 -0.00030 -0.00007 -0.00005 0.00000
138 9D-2 0.00012 -0.00090 -0.00022 -0.00014 0.00000
139 5 H 1S -0.00026 0.01665 0.00149 0.01196 -0.00085
140 2S -0.00238 0.04345 0.00560 0.02918 -0.00272
141 3S -0.00033 0.00331 0.00038 0.00121 -0.00011
142 4S 0.00000 -0.00047 -0.00005 -0.00060 0.00018
143 5PX -0.00005 0.00106 0.00017 0.00033 -0.00001
144 5PY -0.00002 0.00035 0.00006 0.00011 0.00000
145 5PZ -0.00001 0.00022 0.00004 0.00001 0.00000
146 6PX -0.00014 0.00078 0.00014 0.00043 -0.00001
147 6PY -0.00005 0.00026 0.00005 0.00014 0.00000
148 6PZ -0.00006 0.00060 0.00012 -0.00056 -0.00001
149 7PX 0.00015 -0.00279 -0.00040 -0.00221 0.00009
150 7PY 0.00005 -0.00093 -0.00013 -0.00074 0.00003
151 7PZ 0.00003 -0.00069 -0.00010 -0.00043 0.00004
152 8D 0 0.00000 0.00000 0.00000 0.00001 0.00000
153 8D+1 -0.00003 0.00008 0.00003 0.00000 0.00000
154 8D-1 -0.00001 0.00003 0.00001 0.00000 0.00000
155 8D+2 -0.00001 0.00003 0.00001 0.00001 0.00000
156 8D-2 -0.00004 0.00009 0.00003 0.00002 0.00000
157 9D 0 0.00003 -0.00023 -0.00006 0.00002 0.00000
158 9D+1 0.00004 -0.00039 -0.00010 -0.00014 0.00000
159 9D-1 0.00001 -0.00013 -0.00003 -0.00005 0.00000
160 9D+2 0.00004 -0.00030 -0.00007 -0.00005 0.00000
161 9D-2 0.00012 -0.00090 -0.00022 -0.00014 0.00000
162 6 H 1S 0.00000 -0.00008 0.00000 0.00022 0.00061
163 2S 0.00000 -0.00045 -0.00003 0.00026 0.00175
164 3S -0.00010 0.00130 0.00013 0.00067 -0.00010
165 4S -0.00002 0.00049 0.00005 0.00033 -0.00018
166 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
167 5PY 0.00000 -0.00001 0.00000 0.00001 0.00001
168 5PZ 0.00000 0.00001 0.00000 -0.00003 0.00000
169 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
170 6PY 0.00000 -0.00003 0.00000 0.00004 0.00001
171 6PZ -0.00001 0.00052 0.00003 -0.00058 -0.00007
172 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
173 7PY -0.00002 0.00032 0.00004 -0.00027 -0.00014
174 7PZ -0.00007 0.00068 0.00008 0.00029 -0.00013
175 8D 0 0.00000 0.00001 0.00000 -0.00001 0.00000
176 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
177 8D-1 0.00000 0.00001 0.00000 -0.00001 0.00000
178 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
179 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
180 9D 0 -0.00003 0.00023 0.00002 -0.00010 0.00000
181 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
182 9D-1 0.00000 0.00008 0.00001 -0.00007 -0.00001
183 9D+2 0.00000 -0.00004 0.00000 0.00001 0.00000
184 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
185 7 H 1S 0.00000 -0.00008 0.00000 0.00022 0.00061
186 2S 0.00000 -0.00045 -0.00003 0.00026 0.00175
187 3S -0.00010 0.00130 0.00013 0.00067 -0.00010
188 4S -0.00002 0.00049 0.00005 0.00033 -0.00018
189 5PX 0.00000 -0.00001 0.00000 0.00001 0.00001
190 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
191 5PZ 0.00000 0.00001 0.00000 -0.00003 0.00000
192 6PX 0.00000 -0.00002 0.00000 0.00003 0.00001
193 6PY 0.00000 -0.00001 0.00000 0.00001 0.00000
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204 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
205 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
206 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
207 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
208 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
209 2S 0.00000 0.00000 0.00001 0.00000 0.00000
210 3S 0.00000 0.00000 0.00000 0.00000 0.00000
211 4S 0.00000 0.00000 0.00000 0.00000 0.00000
212 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
213 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
214 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
215 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
216 6PY 0.00010 0.00000 0.00000 0.00000 0.00000
217 6PZ 0.00000 0.00002 0.00000 0.00000 0.00000
218 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
219 7PY 0.00024 0.00000 0.00000 0.00000 0.00000
220 7PZ 0.00000 -0.00019 0.00000 0.00000 0.00000
221 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
222 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
223 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
224 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
225 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
226 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
227 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
228 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
229 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
230 9D-2 0.00003 0.00000 0.00000 0.00000 0.00000
201 202 203 204 205
201 8D+2 0.00001
202 8D-2 0.00000 0.00001
203 9D 0 0.00000 0.00000 0.00003
204 9D+1 0.00000 0.00000 0.00000 0.00003
205 9D-1 0.00000 0.00000 0.00000 0.00000 0.00001
206 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
207 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
208 8 H 1S 0.00001 0.00000 0.00004 0.00000 0.00000
209 2S 0.00004 0.00000 0.00006 0.00000 0.00000
210 3S 0.00000 0.00000 -0.00001 0.00000 0.00000
211 4S 0.00000 0.00000 0.00000 0.00000 0.00000
212 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
213 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
214 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
215 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
216 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
217 6PZ 0.00000 0.00000 0.00000 0.00002 0.00000
218 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
219 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
220 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
221 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
222 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
223 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
224 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
225 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
226 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
227 9D+1 0.00000 0.00000 0.00000 0.00001 0.00000
228 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
229 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
230 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
206 207 208 209 210
206 9D+2 0.00002
207 9D-2 0.00000 0.00004
208 8 H 1S 0.00010 0.00000 0.07563
209 2S 0.00019 0.00000 0.06417 0.10979
210 3S -0.00004 0.00000 -0.00443 -0.01149 0.00433
211 4S 0.00000 0.00000 -0.00027 -0.00084 0.00036
212 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
213 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
214 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
215 6PX -0.00001 0.00000 0.00000 0.00000 0.00000
216 6PY 0.00000 0.00002 0.00000 0.00000 0.00000
217 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
218 7PX 0.00001 0.00000 0.00000 0.00000 0.00000
219 7PY 0.00000 0.00003 0.00000 0.00000 0.00000
220 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
221 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
222 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
223 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
224 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
225 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
226 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
227 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
228 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
229 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
230 9D-2 0.00000 0.00001 0.00000 0.00000 0.00000
211 212 213 214 215
211 4S 0.00008
212 5PX 0.00000 0.00036
213 5PY 0.00000 0.00000 0.00015
214 5PZ 0.00000 0.00000 0.00000 0.00012
215 6PX 0.00000 -0.00001 0.00000 0.00000 0.00019
216 6PY 0.00000 0.00000 0.00005 0.00000 0.00000
217 6PZ 0.00000 0.00000 0.00000 0.00007 0.00000
218 7PX 0.00000 -0.00012 0.00000 0.00000 0.00015
219 7PY 0.00000 0.00000 -0.00003 0.00000 0.00000
220 7PZ 0.00000 0.00000 0.00000 -0.00003 0.00000
221 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
222 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
223 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
224 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
225 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
226 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
227 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
228 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
229 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
230 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
216 217 218 219 220
216 6PY 0.00032
217 6PZ 0.00000 0.00058
218 7PX 0.00000 0.00000 0.00158
219 7PY 0.00017 0.00000 0.00000 0.00076
220 7PZ 0.00000 0.00002 0.00000 0.00000 0.00082
221 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
222 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
223 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
224 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
225 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
226 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
227 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
228 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
229 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
230 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
221 222 223 224 225
221 8D 0 0.00001
222 8D+1 0.00000 0.00001
223 8D-1 0.00000 0.00000 0.00001
224 8D+2 0.00000 0.00000 0.00000 0.00001
225 8D-2 0.00000 0.00000 0.00000 0.00000 0.00001
226 9D 0 0.00001 0.00000 0.00000 0.00000 0.00000
227 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
228 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
229 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
230 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
226 227 228 229 230
226 9D 0 0.00003
227 9D+1 0.00000 0.00003
228 9D-1 0.00000 0.00000 0.00001
229 9D+2 0.00000 0.00000 0.00000 0.00002
230 9D-2 0.00000 0.00000 0.00000 0.00000 0.00004
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.96436 0.98218 0.98218 0.00000
2 2S 0.82231 0.41115 0.41115 0.00000
3 3S 0.15676 0.07838 0.07838 0.00000
4 4S 0.30352 0.15176 0.15176 0.00000
5 5S -0.01726 -0.00863 -0.00863 0.00000
6 6PX 0.27317 0.13658 0.13658 0.00000
7 6PY 0.27317 0.13658 0.13658 0.00000
8 6PZ 0.26368 0.13184 0.13184 0.00000
9 7PX 0.56463 0.28231 0.28231 0.00000
10 7PY 0.56463 0.28231 0.28231 0.00000
11 7PZ 0.51930 0.25965 0.25965 0.00000
12 8PX 0.38504 0.19252 0.19252 0.00000
13 8PY 0.38504 0.19252 0.19252 0.00000
14 8PZ 0.22435 0.11218 0.11218 0.00000
15 9PX 0.00722 0.00361 0.00361 0.00000
16 9PY 0.00722 0.00361 0.00361 0.00000
17 9PZ 0.01060 0.00530 0.00530 0.00000
18 10D 0 0.00513 0.00257 0.00257 0.00000
19 10D+1 0.00333 0.00166 0.00166 0.00000
20 10D-1 0.00333 0.00166 0.00166 0.00000
21 10D+2 0.00365 0.00182 0.00182 0.00000
22 10D-2 0.00365 0.00182 0.00182 0.00000
23 11D 0 0.02339 0.01170 0.01170 0.00000
24 11D+1 0.02490 0.01245 0.01245 0.00000
25 11D-1 0.02490 0.01245 0.01245 0.00000
26 11D+2 0.02038 0.01019 0.01019 0.00000
27 11D-2 0.02038 0.01019 0.01019 0.00000
28 12D 0 0.00199 0.00100 0.00100 0.00000
29 12D+1 -0.01945 -0.00973 -0.00973 0.00000
30 12D-1 -0.01945 -0.00973 -0.00973 0.00000
31 12D+2 0.01402 0.00701 0.00701 0.00000
32 12D-2 0.01402 0.00701 0.00701 0.00000
33 13F 0 0.00184 0.00092 0.00092 0.00000
34 13F+1 0.00069 0.00034 0.00034 0.00000
35 13F-1 0.00069 0.00034 0.00034 0.00000
36 13F+2 0.00028 0.00014 0.00014 0.00000
37 13F-2 0.00028 0.00014 0.00014 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00097 0.00048 0.00048 0.00000
40 14F 0 -0.00025 -0.00013 -0.00013 0.00000
41 14F+1 0.00089 0.00044 0.00044 0.00000
42 14F-1 0.00089 0.00044 0.00044 0.00000
43 14F+2 0.00080 0.00040 0.00040 0.00000
44 14F-2 0.00080 0.00040 0.00040 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00175 0.00087 0.00087 0.00000
47 2 C 1S 1.96436 0.98218 0.98218 0.00000
48 2S 0.82231 0.41115 0.41115 0.00000
49 3S 0.15676 0.07838 0.07838 0.00000
50 4S 0.30352 0.15176 0.15176 0.00000
51 5S -0.01726 -0.00863 -0.00863 0.00000
52 6PX 0.27317 0.13658 0.13658 0.00000
53 6PY 0.27317 0.13658 0.13658 0.00000
54 6PZ 0.26368 0.13184 0.13184 0.00000
55 7PX 0.56463 0.28231 0.28231 0.00000
56 7PY 0.56463 0.28231 0.28231 0.00000
57 7PZ 0.51930 0.25965 0.25965 0.00000
58 8PX 0.38504 0.19252 0.19252 0.00000
59 8PY 0.38504 0.19252 0.19252 0.00000
60 8PZ 0.22435 0.11218 0.11218 0.00000
61 9PX 0.00722 0.00361 0.00361 0.00000
62 9PY 0.00722 0.00361 0.00361 0.00000
63 9PZ 0.01060 0.00530 0.00530 0.00000
64 10D 0 0.00513 0.00257 0.00257 0.00000
65 10D+1 0.00333 0.00166 0.00166 0.00000
66 10D-1 0.00333 0.00166 0.00166 0.00000
67 10D+2 0.00365 0.00182 0.00182 0.00000
68 10D-2 0.00365 0.00182 0.00182 0.00000
69 11D 0 0.02339 0.01170 0.01170 0.00000
70 11D+1 0.02490 0.01245 0.01245 0.00000
71 11D-1 0.02490 0.01245 0.01245 0.00000
72 11D+2 0.02038 0.01019 0.01019 0.00000
73 11D-2 0.02038 0.01019 0.01019 0.00000
74 12D 0 0.00199 0.00100 0.00100 0.00000
75 12D+1 -0.01945 -0.00973 -0.00973 0.00000
76 12D-1 -0.01945 -0.00973 -0.00973 0.00000
77 12D+2 0.01402 0.00701 0.00701 0.00000
78 12D-2 0.01402 0.00701 0.00701 0.00000
79 13F 0 0.00184 0.00092 0.00092 0.00000
80 13F+1 0.00069 0.00034 0.00034 0.00000
81 13F-1 0.00069 0.00034 0.00034 0.00000
82 13F+2 0.00028 0.00014 0.00014 0.00000
83 13F-2 0.00028 0.00014 0.00014 0.00000
84 13F+3 0.00000 0.00000 0.00000 0.00000
85 13F-3 0.00097 0.00048 0.00048 0.00000
86 14F 0 -0.00025 -0.00013 -0.00013 0.00000
87 14F+1 0.00089 0.00044 0.00044 0.00000
88 14F-1 0.00089 0.00044 0.00044 0.00000
89 14F+2 0.00080 0.00040 0.00040 0.00000
90 14F-2 0.00080 0.00040 0.00040 0.00000
91 14F+3 0.00000 0.00000 0.00000 0.00000
92 14F-3 0.00175 0.00087 0.00087 0.00000
93 3 H 1S 0.26859 0.13430 0.13430 0.00000
94 2S 0.41441 0.20721 0.20721 0.00000
95 3S -0.02288 -0.01144 -0.01144 0.00000
96 4S -0.00156 -0.00078 -0.00078 0.00000
97 5PX 0.00101 0.00050 0.00050 0.00000
98 5PY 0.00585 0.00293 0.00293 0.00000
99 5PZ 0.00179 0.00090 0.00090 0.00000
100 6PX 0.00941 0.00470 0.00470 0.00000
101 6PY 0.00266 0.00133 0.00133 0.00000
102 6PZ 0.01050 0.00525 0.00525 0.00000
103 7PX 0.00766 0.00383 0.00383 0.00000
104 7PY 0.00982 0.00491 0.00491 0.00000
105 7PZ 0.00545 0.00272 0.00272 0.00000
106 8D 0 0.00049 0.00024 0.00024 0.00000
107 8D+1 0.00007 0.00004 0.00004 0.00000
108 8D-1 0.00070 0.00035 0.00035 0.00000
109 8D+2 0.00045 0.00022 0.00022 0.00000
110 8D-2 0.00059 0.00030 0.00030 0.00000
111 9D 0 0.00199 0.00100 0.00100 0.00000
112 9D+1 0.00015 0.00008 0.00008 0.00000
113 9D-1 0.00106 0.00053 0.00053 0.00000
114 9D+2 -0.00110 -0.00055 -0.00055 0.00000
115 9D-2 0.00238 0.00119 0.00119 0.00000
116 4 H 1S 0.26859 0.13430 0.13430 0.00000
117 2S 0.41441 0.20721 0.20721 0.00000
118 3S -0.02288 -0.01144 -0.01144 0.00000
119 4S -0.00156 -0.00078 -0.00078 0.00000
120 5PX 0.00464 0.00232 0.00232 0.00000
121 5PY 0.00222 0.00111 0.00111 0.00000
122 5PZ 0.00179 0.00090 0.00090 0.00000
123 6PX 0.00435 0.00217 0.00217 0.00000
124 6PY 0.00772 0.00386 0.00386 0.00000
125 6PZ 0.01050 0.00525 0.00525 0.00000
126 7PX 0.00928 0.00464 0.00464 0.00000
127 7PY 0.00820 0.00410 0.00410 0.00000
128 7PZ 0.00545 0.00272 0.00272 0.00000
129 8D 0 0.00049 0.00024 0.00024 0.00000
130 8D+1 0.00055 0.00027 0.00027 0.00000
131 8D-1 0.00023 0.00012 0.00012 0.00000
132 8D+2 0.00056 0.00028 0.00028 0.00000
133 8D-2 0.00049 0.00024 0.00024 0.00000
134 9D 0 0.00199 0.00100 0.00100 0.00000
135 9D+1 0.00084 0.00042 0.00042 0.00000
136 9D-1 0.00038 0.00019 0.00019 0.00000
137 9D+2 0.00151 0.00075 0.00075 0.00000
138 9D-2 -0.00023 -0.00012 -0.00012 0.00000
139 5 H 1S 0.26859 0.13430 0.13430 0.00000
140 2S 0.41441 0.20721 0.20721 0.00000
141 3S -0.02288 -0.01144 -0.01144 0.00000
142 4S -0.00156 -0.00078 -0.00078 0.00000
143 5PX 0.00464 0.00232 0.00232 0.00000
144 5PY 0.00222 0.00111 0.00111 0.00000
145 5PZ 0.00179 0.00090 0.00090 0.00000
146 6PX 0.00435 0.00217 0.00217 0.00000
147 6PY 0.00772 0.00386 0.00386 0.00000
148 6PZ 0.01050 0.00525 0.00525 0.00000
149 7PX 0.00928 0.00464 0.00464 0.00000
150 7PY 0.00820 0.00410 0.00410 0.00000
151 7PZ 0.00545 0.00272 0.00272 0.00000
152 8D 0 0.00049 0.00024 0.00024 0.00000
153 8D+1 0.00055 0.00027 0.00027 0.00000
154 8D-1 0.00023 0.00012 0.00012 0.00000
155 8D+2 0.00056 0.00028 0.00028 0.00000
156 8D-2 0.00049 0.00024 0.00024 0.00000
157 9D 0 0.00199 0.00100 0.00100 0.00000
158 9D+1 0.00084 0.00042 0.00042 0.00000
159 9D-1 0.00038 0.00019 0.00019 0.00000
160 9D+2 0.00151 0.00075 0.00075 0.00000
161 9D-2 -0.00023 -0.00012 -0.00012 0.00000
162 6 H 1S 0.26859 0.13430 0.13430 0.00000
163 2S 0.41441 0.20721 0.20721 0.00000
164 3S -0.02288 -0.01144 -0.01144 0.00000
165 4S -0.00156 -0.00078 -0.00078 0.00000
166 5PX 0.00101 0.00050 0.00050 0.00000
167 5PY 0.00585 0.00293 0.00293 0.00000
168 5PZ 0.00179 0.00090 0.00090 0.00000
169 6PX 0.00941 0.00470 0.00470 0.00000
170 6PY 0.00266 0.00133 0.00133 0.00000
171 6PZ 0.01050 0.00525 0.00525 0.00000
172 7PX 0.00766 0.00383 0.00383 0.00000
173 7PY 0.00982 0.00491 0.00491 0.00000
174 7PZ 0.00545 0.00272 0.00272 0.00000
175 8D 0 0.00049 0.00024 0.00024 0.00000
176 8D+1 0.00007 0.00004 0.00004 0.00000
177 8D-1 0.00070 0.00035 0.00035 0.00000
178 8D+2 0.00045 0.00022 0.00022 0.00000
179 8D-2 0.00059 0.00030 0.00030 0.00000
180 9D 0 0.00199 0.00100 0.00100 0.00000
181 9D+1 0.00015 0.00008 0.00008 0.00000
182 9D-1 0.00106 0.00053 0.00053 0.00000
183 9D+2 -0.00110 -0.00055 -0.00055 0.00000
184 9D-2 0.00238 0.00119 0.00119 0.00000
185 7 H 1S 0.26859 0.13430 0.13430 0.00000
186 2S 0.41441 0.20721 0.20721 0.00000
187 3S -0.02288 -0.01144 -0.01144 0.00000
188 4S -0.00156 -0.00078 -0.00078 0.00000
189 5PX 0.00464 0.00232 0.00232 0.00000
190 5PY 0.00222 0.00111 0.00111 0.00000
191 5PZ 0.00179 0.00090 0.00090 0.00000
192 6PX 0.00435 0.00217 0.00217 0.00000
193 6PY 0.00772 0.00386 0.00386 0.00000
194 6PZ 0.01050 0.00525 0.00525 0.00000
195 7PX 0.00928 0.00464 0.00464 0.00000
196 7PY 0.00820 0.00410 0.00410 0.00000
197 7PZ 0.00545 0.00272 0.00272 0.00000
198 8D 0 0.00049 0.00024 0.00024 0.00000
199 8D+1 0.00055 0.00027 0.00027 0.00000
200 8D-1 0.00023 0.00012 0.00012 0.00000
201 8D+2 0.00056 0.00028 0.00028 0.00000
202 8D-2 0.00049 0.00024 0.00024 0.00000
203 9D 0 0.00199 0.00100 0.00100 0.00000
204 9D+1 0.00084 0.00042 0.00042 0.00000
205 9D-1 0.00038 0.00019 0.00019 0.00000
206 9D+2 0.00151 0.00075 0.00075 0.00000
207 9D-2 -0.00023 -0.00012 -0.00012 0.00000
208 8 H 1S 0.26859 0.13430 0.13430 0.00000
209 2S 0.41441 0.20721 0.20721 0.00000
210 3S -0.02288 -0.01144 -0.01144 0.00000
211 4S -0.00156 -0.00078 -0.00078 0.00000
212 5PX 0.00464 0.00232 0.00232 0.00000
213 5PY 0.00222 0.00111 0.00111 0.00000
214 5PZ 0.00179 0.00090 0.00090 0.00000
215 6PX 0.00435 0.00217 0.00217 0.00000
216 6PY 0.00772 0.00386 0.00386 0.00000
217 6PZ 0.01050 0.00525 0.00525 0.00000
218 7PX 0.00928 0.00464 0.00464 0.00000
219 7PY 0.00820 0.00410 0.00410 0.00000
220 7PZ 0.00545 0.00272 0.00272 0.00000
221 8D 0 0.00049 0.00024 0.00024 0.00000
222 8D+1 0.00055 0.00027 0.00027 0.00000
223 8D-1 0.00023 0.00012 0.00012 0.00000
224 8D+2 0.00056 0.00028 0.00028 0.00000
225 8D-2 0.00049 0.00024 0.00024 0.00000
226 9D 0 0.00199 0.00100 0.00100 0.00000
227 9D+1 0.00084 0.00042 0.00042 0.00000
228 9D-1 0.00038 0.00019 0.00019 0.00000
229 9D+2 0.00151 0.00075 0.00075 0.00000
230 9D-2 -0.00023 -0.00012 -0.00012 0.00000
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.456174 0.179411 0.406191 0.406191 0.406191 -0.004215
2 C 0.179411 5.456174 -0.004215 -0.004215 -0.004215 0.406191
3 H 0.406191 -0.004215 0.290467 0.012626 0.012626 -0.000486
4 H 0.406191 -0.004215 0.012626 0.290467 0.012626 0.001144
5 H 0.406191 -0.004215 0.012626 0.012626 0.290467 0.001144
6 H -0.004215 0.406191 -0.000486 0.001144 0.001144 0.290467
7 H -0.004215 0.406191 0.001144 0.001144 -0.000486 0.012626
8 H -0.004215 0.406191 0.001144 -0.000486 0.001144 0.012626
7 8
1 C -0.004215 -0.004215
2 C 0.406191 0.406191
3 H 0.001144 0.001144
4 H 0.001144 -0.000486
5 H -0.000486 0.001144
6 H 0.012626 0.012626
7 H 0.290467 0.012626
8 H 0.012626 0.290467
Atomic-Atomic Spin Densities.
1 2 3 4 5 6
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 8
1 C 0.000000 0.000000
2 C 0.000000 0.000000
3 H 0.000000 0.000000
4 H 0.000000 0.000000
5 H 0.000000 0.000000
6 H 0.000000 0.000000
7 H 0.000000 0.000000
8 H 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 C -0.841511 0.000000
2 C -0.841511 0.000000
3 H 0.280504 0.000000
4 H 0.280504 0.000000
5 H 0.280504 0.000000
6 H 0.280504 0.000000
7 H 0.280504 0.000000
8 H 0.280504 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 0.000000 0.000000
2 C 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 110.2845
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -14.9581 YY= -14.9581 ZZ= -15.6805
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.2408 YY= 0.2408 ZZ= -0.4816
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -29.7812 YYYY= -29.7812 ZZZZ= -96.0949 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.4453 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -9.9271 XXZZ= -19.9153 YYZZ= -19.9153
XXYZ= -1.4453 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 4.214222410300D+01 E-N=-2.680200923840D+02 KE= 7.912056044878D+01
Symmetry AG KE= 3.900123449255D+01
Symmetry BG KE= 2.053506844810D+00
Symmetry AU KE= 1.782660960333D+00
Symmetry BU KE= 3.628315815109D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -11.213427 16.015816
2 (A2U)--O -11.212830 16.023099
3 (A1G)--O -1.015633 1.258630
4 (A2U)--O -0.840488 1.227150
5 (EU)--O -0.594594 0.891330
6 (EU)--O -0.594594 0.891330
7 (A1G)--O -0.509547 1.199418
8 (EG)--O -0.485670 1.026753
9 (EG)--O -0.485670 1.026753
10 (A1G)--V 0.032232 0.063681
11 (A2U)--V 0.042304 0.059422
12 (EU)--V 0.043506 0.054280
13 (EU)--V 0.043506 0.054280
14 (EG)--V 0.067706 0.075621
15 (EG)--V 0.067706 0.075621
16 (A1G)--V 0.100955 0.114535
17 (EG)--V 0.120336 0.132065
18 (EG)--V 0.120336 0.132065
19 (A2U)--V 0.123964 0.166659
20 (EU)--V 0.144467 0.196609
21 (EU)--V 0.144467 0.196609
22 (A1G)--V 0.144528 0.287290
23 (A2U)--V 0.182347 0.282520
24 (EG)--V 0.220690 0.328948
25 (EG)--V 0.220690 0.328948
26 (EU)--V 0.242467 0.361964
27 (EU)--V 0.242467 0.361964
28 (EU)--V 0.277349 0.296439
29 (EU)--V 0.277349 0.296439
30 (A1G)--V 0.291653 0.402829
31 (A2U)--V 0.311671 0.477706
32 (EG)--V 0.325890 0.409658
33 (EG)--V 0.325890 0.409658
34 (A2U)--V 0.328327 0.431728
35 (A1U)--V 0.332601 0.341376
36 (EU)--V 0.365755 0.496183
37 (EU)--V 0.365755 0.496183
38 (A1G)--V 0.378927 0.611524
39 (EG)--V 0.395221 0.413081
40 (EG)--V 0.395221 0.413081
41 (A2G)--V 0.404663 0.411250
42 (A1G)--V 0.413399 0.566710
43 (A2U)--V 0.426781 0.756217
44 (EU)--V 0.442338 0.828617
45 (EU)--V 0.442338 0.828617
46 (EG)--V 0.448601 0.594350
47 (EG)--V 0.448601 0.594350
48 (A1G)--V 0.454760 0.462239
49 (EG)--V 0.471983 0.524316
50 (EG)--V 0.471983 0.524316
51 (EG)--V 0.496273 0.689219
52 (EG)--V 0.496273 0.689219
53 (A2U)--V 0.504028 0.574294
54 (EU)--V 0.517001 0.554506
55 (EU)--V 0.517001 0.554506
56 (A2U)--V 0.536867 1.395947
57 (EU)--V 0.570325 0.664958
58 (EU)--V 0.570325 0.664958
59 (A1G)--V 0.698014 0.950075
60 (EU)--V 0.787143 0.994352
61 (EU)--V 0.787143 0.994352
62 (EG)--V 0.787917 1.190715
63 (EG)--V 0.787917 1.190715
64 (A1G)--V 0.817641 1.458579
65 (A2U)--V 0.824463 1.533717
66 (EU)--V 0.850119 1.333529
67 (EU)--V 0.850119 1.333529
68 (EG)--V 0.866747 1.066074
69 (EG)--V 0.866747 1.066074
70 (A1U)--V 0.875076 0.945047
71 (A2U)--V 0.906918 1.696427
72 (A2G)--V 0.928463 0.993268
73 (EG)--V 0.954459 1.306805
74 (EG)--V 0.954459 1.306805
75 (A1G)--V 0.957382 1.414988
76 (A2U)--V 0.972278 1.435165
77 (EU)--V 0.985406 1.108312
78 (EU)--V 0.985406 1.108312
79 (EG)--V 1.007653 1.103355
80 (EG)--V 1.007653 1.103355
81 (A1U)--V 1.013912 1.037560
82 (A1G)--V 1.041868 1.101478
83 (EU)--V 1.086795 1.308936
84 (EU)--V 1.086795 1.308936
85 (EU)--V 1.099922 1.177277
86 (EU)--V 1.099922 1.177277
87 (A2U)--V 1.110451 1.232987
88 (EG)--V 1.145330 1.331723
89 (EG)--V 1.145330 1.331723
90 (EU)--V 1.148898 1.216429
91 (EU)--V 1.148898 1.216429
92 (A1G)--V 1.172548 1.237994
93 (EG)--V 1.238652 1.271391
94 (EG)--V 1.238652 1.271391
95 (EU)--V 1.239297 1.360960
96 (EU)--V 1.239297 1.360960
97 (EG)--V 1.275058 1.376586
98 (EG)--V 1.275058 1.376586
99 (A2G)--V 1.290086 1.314262
100 (A2U)--V 1.311494 1.443358
101 (EG)--V 1.404101 1.566416
102 (EG)--V 1.404101 1.566416
103 (EU)--V 1.413030 1.474028
104 (EU)--V 1.413030 1.474028
105 (A1G)--V 1.435777 1.832563
106 (A2U)--V 1.519639 1.663953
107 (EG)--V 1.604101 1.828326
108 (EG)--V 1.604101 1.828326
109 (A1U)--V 1.621016 1.742026
110 (A1G)--V 1.631066 1.996425
111 (EG)--V 1.645625 2.010632
112 (EG)--V 1.645625 2.010632
113 (A2U)--V 1.669866 2.483285
114 (A2U)--V 1.707104 2.286415
115 (EU)--V 1.707174 2.294517
116 (EU)--V 1.707174 2.294517
117 (A2G)--V 1.715496 1.884078
118 (A1G)--V 1.739560 2.175197
119 (EU)--V 1.802887 2.095483
120 (EU)--V 1.802887 2.095483
121 (A2U)--V 1.837268 1.984234
122 (A1G)--V 1.859593 2.371229
123 (EG)--V 1.861961 2.240355
124 (EG)--V 1.861961 2.240355
125 (EU)--V 1.927578 2.212390
126 (EU)--V 1.927578 2.212390
127 (A1U)--V 1.976053 2.114581
128 (EU)--V 2.016769 2.490594
129 (EU)--V 2.016769 2.490594
130 (EG)--V 2.061503 2.439359
131 (EG)--V 2.061503 2.439359
132 (EU)--V 2.189772 2.332122
133 (EU)--V 2.189772 2.332122
134 (A1G)--V 2.206337 2.459828
135 (EG)--V 2.226711 2.566611
136 (EG)--V 2.226711 2.566611
137 (EU)--V 2.271165 2.529886
138 (EU)--V 2.271165 2.529886
139 (A2U)--V 2.339568 3.113936
140 (A2G)--V 2.364187 2.458523
141 (EG)--V 2.400477 2.716881
142 (EG)--V 2.400477 2.716881
143 (A2U)--V 2.618209 3.311354
144 (A1G)--V 2.846076 4.819897
145 (A2U)--V 3.097040 4.302335
146 (A1G)--V 3.138122 4.101082
147 (A1G)--V 3.311452 5.463776
148 (EU)--V 3.342312 4.532953
149 (EU)--V 3.342312 4.532953
150 (EG)--V 3.387672 4.195209
151 (EG)--V 3.387672 4.195209
152 (EU)--V 3.529804 4.182284
153 (EU)--V 3.529804 4.182284
154 (A1U)--V 3.578612 4.044420
155 (EG)--V 3.584112 4.806863
156 (EG)--V 3.584112 4.806863
157 (A1G)--V 3.649278 4.227418
158 (A2G)--V 3.690999 4.181791
159 (EG)--V 3.696103 4.360225
160 (EG)--V 3.696103 4.360225
161 (A2U)--V 3.719970 4.522407
162 (EU)--V 3.764472 4.903708
163 (EU)--V 3.764472 4.903708
164 (A2U)--V 3.797490 5.173657
165 (EU)--V 3.814393 4.807978
166 (EU)--V 3.814393 4.807978
167 (EU)--V 3.937741 5.168912
168 (EU)--V 3.937741 5.168912
169 (EG)--V 3.947165 4.740703
170 (EG)--V 3.947165 4.740703
171 (EG)--V 3.980892 5.191449
172 (EG)--V 3.980892 5.191449
173 (A1U)--V 4.090435 4.383069
174 (A1G)--V 4.111831 5.236090
175 (EU)--V 4.155408 4.611632
176 (EU)--V 4.155408 4.611632
177 (A2G)--V 4.183950 4.452455
178 (EU)--V 4.189468 4.851173
179 (EU)--V 4.189468 4.851173
180 (EG)--V 4.214905 5.065108
181 (EG)--V 4.214905 5.065108
182 (A2U)--V 4.459503 5.316350
183 (A1G)--V 4.472761 5.078259
184 (EG)--V 4.516969 5.399101
185 (EG)--V 4.516969 5.399101
186 (A2U)--V 4.607069 5.039570
187 (EU)--V 4.620481 4.991670
188 (EU)--V 4.620481 4.991670
189 (EG)--V 4.761920 5.274949
190 (EG)--V 4.761920 5.274949
191 (A1G)--V 4.772184 5.747274
192 (EU)--V 4.816637 5.490341
193 (EU)--V 4.816637 5.490341
194 (EG)--V 4.834535 5.598089
195 (EG)--V 4.834535 5.598089
196 (A1U)--V 4.871123 5.173505
197 (A2U)--V 4.967048 7.219239
198 (A1G)--V 4.978090 5.743118
199 (A2U)--V 5.021516 5.715670
200 (EG)--V 5.085417 5.486811
201 (EG)--V 5.085417 5.486811
202 (EU)--V 5.143565 5.798371
203 (EU)--V 5.143565 5.798371
204 (EU)--V 5.294158 5.940209
205 (EU)--V 5.294158 5.940209
206 (A2G)--V 5.347375 5.785469
207 (A1G)--V 5.357073 6.208437
208 (A1U)--V 5.437660 5.999792
209 (A2U)--V 5.473850 6.748055
210 (EG)--V 5.484030 6.096473
211 (EG)--V 5.484030 6.096473
212 (EG)--V 5.640169 6.167881
213 (EG)--V 5.640169 6.167881
214 (A2G)--V 5.751807 6.205381
215 (A1G)--V 5.783603 7.095845
216 (EU)--V 5.881890 6.380927
217 (EU)--V 5.881890 6.380927
218 (A2U)--V 5.935198 6.912730
219 (A1G)--V 6.053406 7.104925
220 (EG)--V 6.166162 7.045186
221 (EG)--V 6.166162 7.045186
222 (EU)--V 6.244141 7.200743
223 (EU)--V 6.244141 7.200743
224 (A2U)--V 6.247230 7.530457
225 (EU)--V 6.682677 7.660923
226 (EU)--V 6.682677 7.660923
227 (EG)--V 6.796983 7.742635
228 (EG)--V 6.796983 7.742635
229 (A2U)--V 17.243162 40.336927
230 (A1G)--V 17.858266 41.699087
Total kinetic energy from orbitals= 7.912056044878D+01
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 C(13) 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
6 H(1) 0.00000 0.00000 0.00000 0.00000
7 H(1) 0.00000 0.00000 0.00000 0.00000
8 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
6 Atom 0.000000 0.000000 0.000000
7 Atom 0.000000 0.000000 0.000000
8 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
6 Atom 0.000000 0.000000 0.000000
7 Atom 0.000000 0.000000 0.000000
8 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 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
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
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
6 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
7 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
8 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 Thu Apr 4 22:11:47 2019, MaxMem= 13421772800 cpu: 16.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\C2H6\LOOS\04-Apr-2019
\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\C\C,1,1.5300363
3\H,1,1.09484731,2,111.3741399\H,1,1.09484731,2,111.3741399,3,120.,0\H
,1,1.09484731,2,111.3741399,3,-120.,0\H,2,1.09484731,1,111.3741399,3,1
80.,0\H,2,1.09484731,1,111.3741399,6,120.,0\H,2,1.09484731,1,111.37413
99,6,-120.,0\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-79.2599968\MP2=
-79.6352173\MP3=-79.6637403\PUHF=-79.2599968\PMP2-0=-79.6352173\MP4SDQ
=-79.6659743\CCSD=-79.6658993\CCSD(T)=-79.6799245\RMSD=2.422e-09\PG=D0
3D [C3(C1.C1),3SGD(H2)]\\@
BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME.
-- E.P.WHIPPLE
Job cpu time: 1 days 0 hours 20 minutes 34.4 seconds.
File lengths (MBytes): RWF= 1425 Int= 0 D2E= 0 Chk= 5 Scr= 1
Normal termination of Gaussian 09 at Thu Apr 4 22:11:47 2019.
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