45197 lines
3.1 MiB
45197 lines
3.1 MiB
Entering Gaussian System, Link 0=g09
|
|
Input=H2CO.inp
|
|
Output=H2CO.out
|
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Initial command:
|
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42440/Gau-130499.inp" -scrdir="/mnt/beegfs/tmpdir/42440/"
|
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 130500.
|
|
|
|
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.
|
|
|
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******************************************
|
|
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
|
3-Apr-2019
|
|
******************************************
|
|
%nproc=24
|
|
Will use up to 24 processors via shared memory.
|
|
%mem=100GB
|
|
-------------------------------------
|
|
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
|
-------------------------------------
|
|
1/38=1/1;
|
|
2/12=2,17=6,18=5,40=1/2;
|
|
3/5=16,6=3,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
|
4//1;
|
|
5/5=2,38=5/2;
|
|
8/5=-1,6=4,9=120000,10=1/1,4;
|
|
9/5=7,14=2/13;
|
|
6/7=3/1;
|
|
99/5=1,9=1/99;
|
|
Leave Link 1 at Wed Apr 3 11:11:25 2019, MaxMem= 13421772800 cpu: 2.0
|
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
|
--
|
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G2
|
|
--
|
|
Symbolic Z-matrix:
|
|
Charge = 0 Multiplicity = 1
|
|
O
|
|
C 1 RCO
|
|
H 2 RH 1 THETA
|
|
H 2 RH 1 THETA 3 180. 0
|
|
Variables:
|
|
RCO 1.19996
|
|
THETA 122.47953
|
|
RH 1.11087
|
|
|
|
NAtoms= 4 NQM= 4 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
|
|
IAtWgt= 16 12 1 1
|
|
AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250
|
|
NucSpn= 0 0 1 1
|
|
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
|
|
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000
|
|
NMagM= 0.0000000 0.0000000 2.7928460 2.7928460
|
|
AtZNuc= 8.0000000 6.0000000 1.0000000 1.0000000
|
|
Leave Link 101 at Wed Apr 3 11:11:25 2019, MaxMem= 13421772800 cpu: 1.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
|
Input orientation:
|
|
---------------------------------------------------------------------
|
|
Center Atomic Atomic Coordinates (Angstroms)
|
|
Number Number Type X Y Z
|
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---------------------------------------------------------------------
|
|
1 8 0 0.000000 0.000000 0.000000
|
|
2 6 0 0.000000 0.000000 1.199960
|
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3 1 0 0.937109 0.000000 1.796494
|
|
4 1 0 -0.937109 0.000000 1.796494
|
|
---------------------------------------------------------------------
|
|
Distance matrix (angstroms):
|
|
1 2 3 4
|
|
1 O 0.000000
|
|
2 C 1.199960 0.000000
|
|
3 H 2.026219 1.110868 0.000000
|
|
4 H 2.026219 1.110868 1.874219 0.000000
|
|
Stoichiometry CH2O
|
|
Framework group C2V[C2(CO),SGV(H2)]
|
|
Deg. of freedom 3
|
|
Full point group C2V NOp 4
|
|
Largest Abelian subgroup C2V NOp 4
|
|
Largest concise Abelian subgroup C2 NOp 2
|
|
Standard orientation:
|
|
---------------------------------------------------------------------
|
|
Center Atomic Atomic Coordinates (Angstroms)
|
|
Number Number Type X Y Z
|
|
---------------------------------------------------------------------
|
|
1 8 0 0.000000 0.000000 0.674547
|
|
2 6 0 0.000000 0.000000 -0.525413
|
|
3 1 0 0.000000 0.937109 -1.121947
|
|
4 1 0 0.000000 -0.937109 -1.121947
|
|
---------------------------------------------------------------------
|
|
Rotational constants (GHZ): 285.5101038 38.9857334 34.3018908
|
|
Leave Link 202 at Wed Apr 3 11:11:25 2019, MaxMem= 13421772800 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
|
Standard basis: CC-pV5Z (5D, 7F)
|
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
|
Ernie: 8 primitive shells out of 120 were deleted.
|
|
AO basis set (Overlap normalization):
|
|
Atom O1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.274708188799
|
|
0.1642000000D+06 0.4491125664D-04
|
|
0.2459000000D+05 0.3616241695D-03
|
|
0.5592000000D+04 0.1883394278D-02
|
|
0.1582000000D+04 0.7883170888D-02
|
|
0.5161000000D+03 0.2799225967D-01
|
|
0.1872000000D+03 0.8371422459D-01
|
|
0.7393000000D+02 0.2063506539D+00
|
|
0.3122000000D+02 0.3768974880D+00
|
|
0.1381000000D+02 0.4149014015D+00
|
|
Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.274708188799
|
|
0.1582000000D+04 -0.4284533954D-04
|
|
0.5161000000D+03 -0.2714396795D-03
|
|
0.1872000000D+03 -0.2950260819D-02
|
|
0.7393000000D+02 -0.1633497889D-01
|
|
0.3122000000D+02 -0.8525269497D-01
|
|
0.1381000000D+02 -0.2939748971D+00
|
|
0.6256000000D+01 -0.6542666235D+00
|
|
Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.274708188799
|
|
0.2776000000D+01 0.1000000000D+01
|
|
Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.274708188799
|
|
0.1138000000D+01 0.1000000000D+01
|
|
Atom O1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.274708188799
|
|
0.4600000000D+00 0.1000000000D+01
|
|
Atom O1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 1.274708188799
|
|
0.1829000000D+00 0.1000000000D+01
|
|
Atom O1 Shell 7 P 4 bf 7 - 9 0.000000000000 0.000000000000 1.274708188799
|
|
0.1955000000D+03 0.6274451512D-02
|
|
0.4616000000D+02 0.5049634833D-01
|
|
0.1458000000D+02 0.2389349411D+00
|
|
0.5296000000D+01 0.7889610158D+00
|
|
Atom O1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 1.274708188799
|
|
0.2094000000D+01 0.1000000000D+01
|
|
Atom O1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 1.274708188799
|
|
0.8471000000D+00 0.1000000000D+01
|
|
Atom O1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 1.274708188799
|
|
0.3368000000D+00 0.1000000000D+01
|
|
Atom O1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 1.274708188799
|
|
0.1285000000D+00 0.1000000000D+01
|
|
Atom O1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 1.274708188799
|
|
0.5879000000D+01 0.1000000000D+01
|
|
Atom O1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 1.274708188799
|
|
0.2307000000D+01 0.1000000000D+01
|
|
Atom O1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 1.274708188799
|
|
0.9050000000D+00 0.1000000000D+01
|
|
Atom O1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 1.274708188799
|
|
0.3550000000D+00 0.1000000000D+01
|
|
Atom O1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 1.274708188799
|
|
0.4016000000D+01 0.1000000000D+01
|
|
Atom O1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 1.274708188799
|
|
0.1554000000D+01 0.1000000000D+01
|
|
Atom O1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 1.274708188799
|
|
0.6010000000D+00 0.1000000000D+01
|
|
Atom O1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 1.274708188799
|
|
0.3350000000D+01 0.1000000000D+01
|
|
Atom O1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 1.274708188799
|
|
0.1189000000D+01 0.1000000000D+01
|
|
Atom O1 Shell 21 H 1 bf 81 - 91 0.000000000000 0.000000000000 1.274708188799
|
|
0.2319000000D+01 0.1000000000D+01
|
|
Atom C2 Shell 22 S 9 bf 92 - 92 0.000000000000 0.000000000000 -0.992886712345
|
|
0.9677000000D+05 0.4625203266D-04
|
|
0.1450000000D+05 0.3324069183D-03
|
|
0.3300000000D+04 0.1767277677D-02
|
|
0.9358000000D+03 0.7354171702D-02
|
|
0.3062000000D+03 0.2611963959D-01
|
|
0.1113000000D+03 0.7807287867D-01
|
|
0.4390000000D+02 0.1959607249D+00
|
|
0.1840000000D+02 0.3683568961D+00
|
|
0.8054000000D+01 0.4404591813D+00
|
|
Atom C2 Shell 23 S 7 bf 93 - 93 0.000000000000 0.000000000000 -0.992886712345
|
|
0.9358000000D+03 -0.5149307386D-04
|
|
0.3062000000D+03 -0.1884316386D-03
|
|
0.1113000000D+03 -0.2667334384D-02
|
|
0.4390000000D+02 -0.1333849355D-01
|
|
0.1840000000D+02 -0.7549891227D-01
|
|
0.8054000000D+01 -0.2599952349D+00
|
|
0.3637000000D+01 -0.6974918333D+00
|
|
Atom C2 Shell 24 S 1 bf 94 - 94 0.000000000000 0.000000000000 -0.992886712345
|
|
0.1656000000D+01 0.1000000000D+01
|
|
Atom C2 Shell 25 S 1 bf 95 - 95 0.000000000000 0.000000000000 -0.992886712345
|
|
0.6333000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 26 S 1 bf 96 - 96 0.000000000000 0.000000000000 -0.992886712345
|
|
0.2545000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 27 S 1 bf 97 - 97 0.000000000000 0.000000000000 -0.992886712345
|
|
0.1019000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 28 P 4 bf 98 - 100 0.000000000000 0.000000000000 -0.992886712345
|
|
0.1018000000D+03 0.6748259919D-02
|
|
0.2404000000D+02 0.5283486105D-01
|
|
0.7571000000D+01 0.2398548186D+00
|
|
0.2732000000D+01 0.7877211236D+00
|
|
Atom C2 Shell 29 P 1 bf 101 - 103 0.000000000000 0.000000000000 -0.992886712345
|
|
0.1085000000D+01 0.1000000000D+01
|
|
Atom C2 Shell 30 P 1 bf 104 - 106 0.000000000000 0.000000000000 -0.992886712345
|
|
0.4496000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 31 P 1 bf 107 - 109 0.000000000000 0.000000000000 -0.992886712345
|
|
0.1876000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 32 P 1 bf 110 - 112 0.000000000000 0.000000000000 -0.992886712345
|
|
0.7606000000D-01 0.1000000000D+01
|
|
Atom C2 Shell 33 D 1 bf 113 - 117 0.000000000000 0.000000000000 -0.992886712345
|
|
0.3134000000D+01 0.1000000000D+01
|
|
Atom C2 Shell 34 D 1 bf 118 - 122 0.000000000000 0.000000000000 -0.992886712345
|
|
0.1233000000D+01 0.1000000000D+01
|
|
Atom C2 Shell 35 D 1 bf 123 - 127 0.000000000000 0.000000000000 -0.992886712345
|
|
0.4850000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 36 D 1 bf 128 - 132 0.000000000000 0.000000000000 -0.992886712345
|
|
0.1910000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 37 F 1 bf 133 - 139 0.000000000000 0.000000000000 -0.992886712345
|
|
0.2006000000D+01 0.1000000000D+01
|
|
Atom C2 Shell 38 F 1 bf 140 - 146 0.000000000000 0.000000000000 -0.992886712345
|
|
0.8380000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 39 F 1 bf 147 - 153 0.000000000000 0.000000000000 -0.992886712345
|
|
0.3500000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 40 G 1 bf 154 - 162 0.000000000000 0.000000000000 -0.992886712345
|
|
0.1753000000D+01 0.1000000000D+01
|
|
Atom C2 Shell 41 G 1 bf 163 - 171 0.000000000000 0.000000000000 -0.992886712345
|
|
0.6780000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 42 H 1 bf 172 - 182 0.000000000000 0.000000000000 -0.992886712345
|
|
0.1259000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 43 S 4 bf 183 - 183 0.000000000000 1.770880095692 -2.120172618162
|
|
0.4020000000D+03 0.5088104278D-02
|
|
0.6024000000D+02 0.3948295972D-01
|
|
0.1373000000D+02 0.2042718854D+00
|
|
0.3905000000D+01 0.8184370745D+00
|
|
Atom H3 Shell 44 S 1 bf 184 - 184 0.000000000000 1.770880095692 -2.120172618162
|
|
0.1283000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 45 S 1 bf 185 - 185 0.000000000000 1.770880095692 -2.120172618162
|
|
0.4655000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 46 S 1 bf 186 - 186 0.000000000000 1.770880095692 -2.120172618162
|
|
0.1811000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 47 S 1 bf 187 - 187 0.000000000000 1.770880095692 -2.120172618162
|
|
0.7279000000D-01 0.1000000000D+01
|
|
Atom H3 Shell 48 P 1 bf 188 - 190 0.000000000000 1.770880095692 -2.120172618162
|
|
0.4516000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 49 P 1 bf 191 - 193 0.000000000000 1.770880095692 -2.120172618162
|
|
0.1712000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 50 P 1 bf 194 - 196 0.000000000000 1.770880095692 -2.120172618162
|
|
0.6490000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 51 P 1 bf 197 - 199 0.000000000000 1.770880095692 -2.120172618162
|
|
0.2460000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 52 D 1 bf 200 - 204 0.000000000000 1.770880095692 -2.120172618162
|
|
0.2950000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 53 D 1 bf 205 - 209 0.000000000000 1.770880095692 -2.120172618162
|
|
0.1206000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 54 D 1 bf 210 - 214 0.000000000000 1.770880095692 -2.120172618162
|
|
0.4930000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 55 F 1 bf 215 - 221 0.000000000000 1.770880095692 -2.120172618162
|
|
0.2506000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 56 F 1 bf 222 - 228 0.000000000000 1.770880095692 -2.120172618162
|
|
0.8750000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 57 G 1 bf 229 - 237 0.000000000000 1.770880095692 -2.120172618162
|
|
0.2358000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 58 S 4 bf 238 - 238 0.000000000000 -1.770880095692 -2.120172618162
|
|
0.4020000000D+03 0.5088104278D-02
|
|
0.6024000000D+02 0.3948295972D-01
|
|
0.1373000000D+02 0.2042718854D+00
|
|
0.3905000000D+01 0.8184370745D+00
|
|
Atom H4 Shell 59 S 1 bf 239 - 239 0.000000000000 -1.770880095692 -2.120172618162
|
|
0.1283000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 60 S 1 bf 240 - 240 0.000000000000 -1.770880095692 -2.120172618162
|
|
0.4655000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 61 S 1 bf 241 - 241 0.000000000000 -1.770880095692 -2.120172618162
|
|
0.1811000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 62 S 1 bf 242 - 242 0.000000000000 -1.770880095692 -2.120172618162
|
|
0.7279000000D-01 0.1000000000D+01
|
|
Atom H4 Shell 63 P 1 bf 243 - 245 0.000000000000 -1.770880095692 -2.120172618162
|
|
0.4516000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 64 P 1 bf 246 - 248 0.000000000000 -1.770880095692 -2.120172618162
|
|
0.1712000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 65 P 1 bf 249 - 251 0.000000000000 -1.770880095692 -2.120172618162
|
|
0.6490000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 66 P 1 bf 252 - 254 0.000000000000 -1.770880095692 -2.120172618162
|
|
0.2460000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 67 D 1 bf 255 - 259 0.000000000000 -1.770880095692 -2.120172618162
|
|
0.2950000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 68 D 1 bf 260 - 264 0.000000000000 -1.770880095692 -2.120172618162
|
|
0.1206000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 69 D 1 bf 265 - 269 0.000000000000 -1.770880095692 -2.120172618162
|
|
0.4930000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 70 F 1 bf 270 - 276 0.000000000000 -1.770880095692 -2.120172618162
|
|
0.2506000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 71 F 1 bf 277 - 283 0.000000000000 -1.770880095692 -2.120172618162
|
|
0.8750000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 72 G 1 bf 284 - 292 0.000000000000 -1.770880095692 -2.120172618162
|
|
0.2358000000D+01 0.1000000000D+01
|
|
There are 146 symmetry adapted cartesian basis functions of A1 symmetry.
|
|
There are 56 symmetry adapted cartesian basis functions of A2 symmetry.
|
|
There are 84 symmetry adapted cartesian basis functions of B1 symmetry.
|
|
There are 106 symmetry adapted cartesian basis functions of B2 symmetry.
|
|
There are 103 symmetry adapted basis functions of A1 symmetry.
|
|
There are 46 symmetry adapted basis functions of A2 symmetry.
|
|
There are 64 symmetry adapted basis functions of B1 symmetry.
|
|
There are 79 symmetry adapted basis functions of B2 symmetry.
|
|
292 basis functions, 444 primitive gaussians, 392 cartesian basis functions
|
|
8 alpha electrons 8 beta electrons
|
|
nuclear repulsion energy 31.3451521897 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= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F
|
|
Integral buffers will be 131072 words long.
|
|
Raffenetti 2 integral format.
|
|
Two-electron integral symmetry is turned on.
|
|
Leave Link 301 at Wed Apr 3 11:11:26 2019, MaxMem= 13421772800 cpu: 1.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
|
One-electron integrals computed using PRISM.
|
|
One-electron integral symmetry used in STVInt
|
|
NBasis= 292 RedAO= T EigKep= 4.21D-05 NBF= 103 46 64 79
|
|
NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 103 46 64 79
|
|
Leave Link 302 at Wed Apr 3 11:11:26 2019, MaxMem= 13421772800 cpu: 9.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
DipDrv: MaxL=1.
|
|
Leave Link 303 at Wed Apr 3 11:11:26 2019, MaxMem= 13421772800 cpu: 1.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 7.28D-02 ExpMax= 1.64D+05 ExpMxC= 5.16D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
|
|
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
|
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
Harris En= -114.007369997661
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2)
|
|
Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1)
|
|
(A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1)
|
|
(A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2)
|
|
(A2) (B1) (A1) (B2) (A1) (A2) (B1) (B1) (A1) (B2)
|
|
(B1) (A2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2)
|
|
(A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B1)
|
|
(B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B1)
|
|
(A2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B1)
|
|
(B2) (A1) (B1) (A2) (A1) (A1) (B1) (A2) (B2) (B2)
|
|
(A1) (A2) (A1) (B2) (B1) (B1) (B2) (A1) (A2) (A1)
|
|
(B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A2) (B1)
|
|
(B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (B2)
|
|
(B2) (A1) (A1) (A2) (B1) (A1) (A2) (A1) (B1) (A2)
|
|
(B2) (B2) (A1) (B1) (B2) (B2) (A1) (B1) (B1) (A1)
|
|
(B2) (A2) (B1) (B2) (A1) (A2) (A2) (A1) (B2) (B1)
|
|
(A1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B1) (A1)
|
|
(B2) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (B1)
|
|
(A1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2)
|
|
(B1) (A1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B1)
|
|
(B2) (A2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2)
|
|
(A1) (B2) (A1) (A2) (B1) (B1) (A1) (A1) (B2) (B2)
|
|
(A2) (B1) (A1) (A2) (B1) (A2) (B2) (B2) (B1) (B2)
|
|
(A1) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (A2) (B1)
|
|
(A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2)
|
|
(B1) (A1) (A2) (B2) (B2) (B1) (A1) (B2) (B1) (A2)
|
|
(B2) (A1) (B1) (A2) (A1) (A1) (A2) (B2) (A1) (B2)
|
|
(B1) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2)
|
|
(A2) (A1) (A1) (B1) (B2) (B2) (A2) (A1) (A1) (B1)
|
|
(B2) (A1) (A1) (A1)
|
|
The electronic state of the initial guess is 1-A1.
|
|
Leave Link 401 at Wed Apr 3 11:11:27 2019, MaxMem= 13421772800 cpu: 14.7
|
|
(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=1145425123.
|
|
IVT= 492194 IEndB= 492194 NGot= 13421772800 MDV= 12961509411
|
|
LenX= 12961509411 LenY= 12961355306
|
|
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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -113.844563139213
|
|
DIIS: error= 4.27D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -113.844563139213 IErMin= 1 ErrMin= 4.27D-02
|
|
ErrMax= 4.27D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-01 BMatP= 2.35D-01
|
|
IDIUse=3 WtCom= 5.73D-01 WtEn= 4.27D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.470 Goal= None Shift= 0.000
|
|
GapD= 0.470 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=7.92D-04 MaxDP=4.76D-02 OVMax= 1.13D-01
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -113.902667833646 Delta-E= -0.058104694432 Rises=F Damp=F
|
|
DIIS: error= 2.23D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -113.902667833646 IErMin= 2 ErrMin= 2.23D-02
|
|
ErrMax= 2.23D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-02 BMatP= 2.35D-01
|
|
IDIUse=3 WtCom= 7.77D-01 WtEn= 2.23D-01
|
|
Coeff-Com: 0.184D+00 0.816D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.143D+00 0.857D+00
|
|
Gap= 0.580 Goal= None Shift= 0.000
|
|
RMSDP=3.99D-04 MaxDP=1.97D-02 DE=-5.81D-02 OVMax= 6.71D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -113.917360711412 Delta-E= -0.014692877766 Rises=F Damp=F
|
|
DIIS: error= 1.17D-02 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -113.917360711412 IErMin= 3 ErrMin= 1.17D-02
|
|
ErrMax= 1.17D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.94D-03 BMatP= 3.22D-02
|
|
IDIUse=3 WtCom= 8.83D-01 WtEn= 1.17D-01
|
|
Coeff-Com: -0.267D-01 0.329D+00 0.698D+00
|
|
Coeff-En: 0.000D+00 0.122D+00 0.878D+00
|
|
Coeff: -0.236D-01 0.304D+00 0.719D+00
|
|
Gap= 0.539 Goal= None Shift= 0.000
|
|
RMSDP=1.05D-04 MaxDP=5.73D-03 DE=-1.47D-02 OVMax= 3.05D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -113.922871678994 Delta-E= -0.005510967582 Rises=F Damp=F
|
|
DIIS: error= 2.06D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -113.922871678994 IErMin= 4 ErrMin= 2.06D-03
|
|
ErrMax= 2.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-04 BMatP= 8.94D-03
|
|
IDIUse=3 WtCom= 9.79D-01 WtEn= 2.06D-02
|
|
Coeff-Com: -0.891D-02 0.443D-01 0.179D+00 0.786D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.872D-02 0.434D-01 0.175D+00 0.790D+00
|
|
Gap= 0.535 Goal= None Shift= 0.000
|
|
RMSDP=2.29D-05 MaxDP=8.49D-04 DE=-5.51D-03 OVMax= 3.58D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -113.922996763130 Delta-E= -0.000125084136 Rises=F Damp=F
|
|
DIIS: error= 5.07D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -113.922996763130 IErMin= 5 ErrMin= 5.07D-04
|
|
ErrMax= 5.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-06 BMatP= 1.54D-04
|
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.07D-03
|
|
Coeff-Com: 0.255D-02-0.259D-01-0.691D-01-0.104D+00 0.120D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.254D-02-0.257D-01-0.688D-01-0.103D+00 0.120D+01
|
|
Gap= 0.536 Goal= None Shift= 0.000
|
|
RMSDP=1.34D-05 MaxDP=4.47D-04 DE=-1.25D-04 OVMax= 1.78D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -113.923007688080 Delta-E= -0.000010924950 Rises=F Damp=F
|
|
DIIS: error= 1.07D-04 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -113.923007688080 IErMin= 6 ErrMin= 1.07D-04
|
|
ErrMax= 1.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-07 BMatP= 4.90D-06
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03
|
|
Coeff-Com: -0.142D-03 0.290D-02 0.934D-02-0.286D-01-0.281D+00 0.130D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.142D-03 0.290D-02 0.933D-02-0.285D-01-0.281D+00 0.130D+01
|
|
Gap= 0.536 Goal= None Shift= 0.000
|
|
RMSDP=4.44D-06 MaxDP=1.58D-04 DE=-1.09D-05 OVMax= 7.20D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -113.923009235378 Delta-E= -0.000001547298 Rises=F Damp=F
|
|
DIIS: error= 4.96D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -113.923009235378 IErMin= 7 ErrMin= 4.96D-05
|
|
ErrMax= 4.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-08 BMatP= 5.50D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.182D-03 0.128D-02 0.307D-02 0.105D-01 0.471D-01-0.702D+00
|
|
Coeff-Com: 0.164D+01
|
|
Coeff: -0.182D-03 0.128D-02 0.307D-02 0.105D-01 0.471D-01-0.702D+00
|
|
Coeff: 0.164D+01
|
|
Gap= 0.537 Goal= None Shift= 0.000
|
|
RMSDP=1.68D-06 MaxDP=6.38D-05 DE=-1.55D-06 OVMax= 4.14D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -113.923009487872 Delta-E= -0.000000252494 Rises=F Damp=F
|
|
DIIS: error= 7.23D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -113.923009487872 IErMin= 8 ErrMin= 7.23D-06
|
|
ErrMax= 7.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-09 BMatP= 7.75D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.631D-04-0.631D-03-0.154D-02-0.304D-02 0.141D-01 0.108D+00
|
|
Coeff-Com: -0.474D+00 0.136D+01
|
|
Coeff: 0.631D-04-0.631D-03-0.154D-02-0.304D-02 0.141D-01 0.108D+00
|
|
Coeff: -0.474D+00 0.136D+01
|
|
Gap= 0.537 Goal= None Shift= 0.000
|
|
RMSDP=2.64D-07 MaxDP=8.70D-06 DE=-2.52D-07 OVMax= 6.62D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -113.923009495100 Delta-E= -0.000000007228 Rises=F Damp=F
|
|
DIIS: error= 1.55D-06 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -113.923009495100 IErMin= 9 ErrMin= 1.55D-06
|
|
ErrMax= 1.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-10 BMatP= 2.94D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.765D-05 0.926D-04 0.294D-03 0.183D-03-0.576D-02 0.844D-03
|
|
Coeff-Com: 0.594D-01-0.379D+00 0.132D+01
|
|
Coeff: -0.765D-05 0.926D-04 0.294D-03 0.183D-03-0.576D-02 0.844D-03
|
|
Coeff: 0.594D-01-0.379D+00 0.132D+01
|
|
Gap= 0.537 Goal= None Shift= 0.000
|
|
RMSDP=3.18D-08 MaxDP=1.57D-06 DE=-7.23D-09 OVMax= 8.04D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -113.923009495283 Delta-E= -0.000000000183 Rises=F Damp=F
|
|
DIIS: error= 1.98D-07 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -113.923009495283 IErMin=10 ErrMin= 1.98D-07
|
|
ErrMax= 1.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-12 BMatP= 1.03D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.303D-07-0.257D-05-0.274D-04 0.403D-04 0.831D-03-0.175D-02
|
|
Coeff-Com: -0.344D-02 0.588D-01-0.329D+00 0.127D+01
|
|
Coeff: -0.303D-07-0.257D-05-0.274D-04 0.403D-04 0.831D-03-0.175D-02
|
|
Coeff: -0.344D-02 0.588D-01-0.329D+00 0.127D+01
|
|
Gap= 0.537 Goal= None Shift= 0.000
|
|
RMSDP=1.31D-08 MaxDP=7.05D-07 DE=-1.83D-10 OVMax= 1.31D-06
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -113.923009495290 Delta-E= -0.000000000007 Rises=F Damp=F
|
|
DIIS: error= 2.72D-08 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -113.923009495290 IErMin=11 ErrMin= 2.72D-08
|
|
ErrMax= 2.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.31D-14 BMatP= 2.15D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.135D-06-0.161D-05-0.454D-06-0.106D-04-0.139D-04 0.465D-03
|
|
Coeff-Com: -0.181D-02 0.385D-02 0.137D-03-0.166D+00 0.116D+01
|
|
Coeff: 0.135D-06-0.161D-05-0.454D-06-0.106D-04-0.139D-04 0.465D-03
|
|
Coeff: -0.181D-02 0.385D-02 0.137D-03-0.166D+00 0.116D+01
|
|
Gap= 0.537 Goal= None Shift= 0.000
|
|
RMSDP=2.66D-09 MaxDP=1.17D-07 DE=-7.22D-12 OVMax= 1.95D-07
|
|
|
|
SCF Done: E(ROHF) = -113.923009495 A.U. after 11 cycles
|
|
NFock= 11 Conv=0.27D-08 -V/T= 2.0014
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.137598641682D+02 PE=-3.312428254609D+02 EE= 7.221479960775D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Wed Apr 3 11:11:48 2019, MaxMem= 13421772800 cpu: 512.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 7.28D-02 ExpMax= 1.64D+05 ExpMxC= 5.16D+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 2.10D-04
|
|
Largest core mixing into a valence orbital is 3.10D-05
|
|
Largest valence mixing into a core orbital is 2.10D-04
|
|
Largest core mixing into a valence orbital is 3.10D-05
|
|
Range of M.O.s used for correlation: 3 292
|
|
NBasis= 292 NAE= 8 NBE= 8 NFC= 2 NFV= 0
|
|
NROrb= 290 NOA= 6 NOB= 6 NVA= 284 NVB= 284
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.49159585D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.49159585D+02
|
|
|
|
Singles contribution to E2= -0.1503683712D-14
|
|
Leave Link 801 at Wed Apr 3 11:11:58 2019, MaxMem= 13421772800 cpu: 228.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 6 LenV= 13419125236
|
|
LASXX= 18169343 LTotXX= 18169343 LenRXX= 36563594
|
|
LTotAB= 18394251 MaxLAS= 97866300 LenRXY= 0
|
|
NonZer= 54732937 LenScr= 82575360 LnRSAI= 97866300
|
|
LnScr1= 147259392 LExtra= 0 Total= 364264646
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 Pass 1: I= 1 to 6.
|
|
(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= 6 LenV= 13419125236
|
|
LASXX= 18169343 LTotXX= 18169343 LenRXX= 35799139
|
|
LTotAB= 17629796 MaxLAS= 97866300 LenRXY= 0
|
|
NonZer= 53968482 LenScr= 81461248 LnRSAI= 97866300
|
|
LnScr1= 147259392 LExtra= 0 Total= 362386079
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=2 Pass 1: I= 1 to 6.
|
|
(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 = 0.1381416044D-01 E2= -0.4985992288D-01
|
|
alpha-beta T2 = 0.8665901043D-01 E2= -0.3354472151D+00
|
|
beta-beta T2 = 0.1381416044D-01 E2= -0.4985992288D-01
|
|
ANorm= 0.1055598092D+01
|
|
E2 = -0.4351670609D+00 EUMP2 = -0.11435817655619D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.11392300950D+03 E(PMP2)= -0.11435817656D+03
|
|
Leave Link 804 at Wed Apr 3 11:12:45 2019, MaxMem= 13421772800 cpu: 1136.1
|
|
(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=1144934979.
|
|
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= 42778 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= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
MP4(R+Q)= 0.90709868D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 8.8955726D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4252009512
|
|
E3= 0.11287145D-02 EROMP3= -0.11435704784D+03
|
|
E4(SDQ)= -0.55170830D-02 ROMP4(SDQ)= -0.11436256492D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.42496736 E(Corr)= -114.34797685
|
|
NORM(A)= 0.10521238D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 4.0693533D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4248653843
|
|
DE(Corr)= -0.42376776 E(CORR)= -114.34677726 Delta= 1.20D-03
|
|
NORM(A)= 0.10523038D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 3.0230713D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4308917706
|
|
DE(Corr)= -0.42738475 E(CORR)= -114.35039425 Delta=-3.62D-03
|
|
NORM(A)= 0.10552645D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 2.2120349D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4388050280
|
|
DE(Corr)= -0.43017600 E(CORR)= -114.35318549 Delta=-2.79D-03
|
|
NORM(A)= 0.10633323D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 3.7402948D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4375039035
|
|
DE(Corr)= -0.43912381 E(CORR)= -114.36213330 Delta=-8.95D-03
|
|
NORM(A)= 0.10619601D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 2.1610903D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4381806611
|
|
DE(Corr)= -0.43740371 E(CORR)= -114.36041321 Delta= 1.72D-03
|
|
NORM(A)= 0.10629041D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 1.6851193D-03 conv= 1.00D-05.
|
|
RLE energy= -0.4381670717
|
|
DE(Corr)= -0.43816918 E(CORR)= -114.36117867 Delta=-7.65D-04
|
|
NORM(A)= 0.10629280D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 8.2432437D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4381700725
|
|
DE(Corr)= -0.43817415 E(CORR)= -114.36118364 Delta=-4.97D-06
|
|
NORM(A)= 0.10629270D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 3.2180868D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4381693755
|
|
DE(Corr)= -0.43816751 E(CORR)= -114.36117701 Delta= 6.64D-06
|
|
NORM(A)= 0.10629273D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 1.0005401D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4381685713
|
|
DE(Corr)= -0.43816849 E(CORR)= -114.36117798 Delta=-9.77D-07
|
|
NORM(A)= 0.10629277D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 3.8103019D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4381688546
|
|
DE(Corr)= -0.43816873 E(CORR)= -114.36117823 Delta=-2.43D-07
|
|
NORM(A)= 0.10629277D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 1.0731751D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4381689157
|
|
DE(Corr)= -0.43816886 E(CORR)= -114.36117835 Delta=-1.26D-07
|
|
NORM(A)= 0.10629279D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 4.5105104D-06 conv= 1.00D-05.
|
|
RLE energy= -0.4381689213
|
|
DE(Corr)= -0.43816891 E(CORR)= -114.36117840 Delta=-5.00D-08
|
|
NORM(A)= 0.10629280D+01
|
|
CI/CC converged in 13 iterations to DelEn=-5.00D-08 Conv= 1.00D-07 ErrA1= 4.51D-06 Conv= 1.00D-05
|
|
Largest amplitude= 8.07D-02
|
|
Time for triples= 113322.60 seconds.
|
|
T4(CCSD)= -0.19985946D-01
|
|
T5(CCSD)= 0.10369400D-02
|
|
CCSD(T)= -0.11438012741D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Wed Apr 3 12:40:32 2019, MaxMem= 13421772800 cpu: 121853.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2)
|
|
Virtual (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B2)
|
|
(B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (A1)
|
|
(B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2)
|
|
(A2) (A1) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (A1)
|
|
(A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A1)
|
|
(B2) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B2)
|
|
(B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B1)
|
|
(A2) (B2) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B1)
|
|
(B2) (A1) (B1) (A2) (A1) (B1) (A1) (A2) (B2) (A1)
|
|
(B2) (A2) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (A1)
|
|
(A2) (B1) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (A1)
|
|
(B1) (B2) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (B2)
|
|
(A1) (B2) (A1) (A2) (B1) (A1) (A2) (A1) (B1) (A2)
|
|
(B2) (B2) (A1) (B1) (B2) (B2) (A1) (B1) (A2) (B2)
|
|
(B1) (A1) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1)
|
|
(A1) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (B2)
|
|
(A1) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (B1)
|
|
(A1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (B2)
|
|
(B1) (A1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B1)
|
|
(B2) (A2) (A2) (B2) (B1) (A1) (B1) (A1) (A2) (B2)
|
|
(A1) (A2) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (A2)
|
|
(B2) (A1) (B1) (B1) (A2) (B2) (A2) (B2) (B1) (A2)
|
|
(A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2)
|
|
(A1) (B2) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2)
|
|
(A1) (B1) (A2) (B2) (B2) (B1) (A1) (B2) (B1) (A2)
|
|
(B2) (A1) (B1) (A2) (A1) (B2) (A1) (A2) (A1) (B2)
|
|
(B1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2)
|
|
(A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1)
|
|
(B2) (A1) (A1) (A1)
|
|
The electronic state is 1-A1.
|
|
Alpha occ. eigenvalues -- -20.57595 -11.34213 -1.40994 -0.86813 -0.69276
|
|
Alpha occ. eigenvalues -- -0.65505 -0.54051 -0.44222
|
|
Alpha virt. eigenvalues -- 0.09437 0.09685 0.12982 0.17060 0.23052
|
|
Alpha virt. eigenvalues -- 0.24913 0.25855 0.32954 0.40337 0.42517
|
|
Alpha virt. eigenvalues -- 0.45314 0.45834 0.49704 0.51643 0.59730
|
|
Alpha virt. eigenvalues -- 0.61244 0.62429 0.70791 0.72701 0.72916
|
|
Alpha virt. eigenvalues -- 0.76887 0.78342 0.85259 0.87315 0.90681
|
|
Alpha virt. eigenvalues -- 0.97021 0.97664 0.98460 1.07065 1.14362
|
|
Alpha virt. eigenvalues -- 1.24918 1.31671 1.32945 1.34946 1.39636
|
|
Alpha virt. eigenvalues -- 1.44581 1.49343 1.51810 1.53898 1.54827
|
|
Alpha virt. eigenvalues -- 1.56137 1.59928 1.65672 1.70248 1.79080
|
|
Alpha virt. eigenvalues -- 1.80024 1.87359 1.89857 1.91138 1.99547
|
|
Alpha virt. eigenvalues -- 1.99649 2.00421 2.01416 2.01501 2.06500
|
|
Alpha virt. eigenvalues -- 2.13458 2.20494 2.20713 2.20906 2.40802
|
|
Alpha virt. eigenvalues -- 2.41225 2.52530 2.66354 2.68112 2.77280
|
|
Alpha virt. eigenvalues -- 2.80096 2.84235 2.91710 2.97043 2.99681
|
|
Alpha virt. eigenvalues -- 3.06659 3.07253 3.18689 3.22400 3.22979
|
|
Alpha virt. eigenvalues -- 3.23747 3.31549 3.36288 3.41842 3.54984
|
|
Alpha virt. eigenvalues -- 3.59339 3.67374 3.67792 3.69058 3.73898
|
|
Alpha virt. eigenvalues -- 3.80478 3.80649 3.86062 3.87317 3.97675
|
|
Alpha virt. eigenvalues -- 3.98384 4.07042 4.17221 4.21774 4.25566
|
|
Alpha virt. eigenvalues -- 4.42280 4.42509 4.44561 4.47918 4.50818
|
|
Alpha virt. eigenvalues -- 4.59488 4.62258 4.62356 4.66191 4.70712
|
|
Alpha virt. eigenvalues -- 4.71491 4.79763 4.90766 4.91516 5.05826
|
|
Alpha virt. eigenvalues -- 5.05930 5.06919 5.13332 5.22781 5.23920
|
|
Alpha virt. eigenvalues -- 5.25510 5.30192 5.33332 5.38712 5.45497
|
|
Alpha virt. eigenvalues -- 5.52391 5.62978 5.73022 5.77102 5.91952
|
|
Alpha virt. eigenvalues -- 6.13421 6.21519 6.24937 6.27098 6.31036
|
|
Alpha virt. eigenvalues -- 6.49764 6.60450 6.81016 6.81937 6.91538
|
|
Alpha virt. eigenvalues -- 7.09911 7.12941 7.19139 7.19568 7.21535
|
|
Alpha virt. eigenvalues -- 7.24411 7.25587 7.35346 7.43902 7.44098
|
|
Alpha virt. eigenvalues -- 7.54996 7.60261 7.60988 7.64461 7.74257
|
|
Alpha virt. eigenvalues -- 7.77728 8.03374 8.21529 8.23941 8.57073
|
|
Alpha virt. eigenvalues -- 8.66640 8.67017 8.67718 8.83050 8.83054
|
|
Alpha virt. eigenvalues -- 8.90350 8.93641 9.06011 9.17132 9.31136
|
|
Alpha virt. eigenvalues -- 9.50107 9.50718 9.70936 9.71867 9.84755
|
|
Alpha virt. eigenvalues -- 9.92117 9.99912 10.02283 10.06757 10.11022
|
|
Alpha virt. eigenvalues -- 10.13118 10.18129 10.47779 10.52167 10.66684
|
|
Alpha virt. eigenvalues -- 10.75196 10.77945 11.02366 11.03192 11.12741
|
|
Alpha virt. eigenvalues -- 11.13403 11.28688 11.48967 11.65136 11.78072
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|
Alpha virt. eigenvalues -- 11.95413 12.35536 12.70532 12.72015 12.72927
|
|
Alpha virt. eigenvalues -- 12.73846 12.76788 12.77778 12.81059 12.81091
|
|
Alpha virt. eigenvalues -- 12.83537 13.02650 13.06957 13.14041 13.18549
|
|
Alpha virt. eigenvalues -- 13.28264 13.39146 13.42650 13.51487 13.69405
|
|
Alpha virt. eigenvalues -- 13.72059 13.86435 13.86573 13.92517 14.01245
|
|
Alpha virt. eigenvalues -- 14.06021 14.08836 14.13345 14.15933 14.16017
|
|
Alpha virt. eigenvalues -- 14.22576 14.26873 14.27327 14.30727 14.42242
|
|
Alpha virt. eigenvalues -- 14.43281 14.50831 14.55674 14.63279 14.63716
|
|
Alpha virt. eigenvalues -- 14.74729 14.87173 15.01107 15.17294 15.34348
|
|
Alpha virt. eigenvalues -- 15.43523 15.63301 15.80252 15.80933 15.91889
|
|
Alpha virt. eigenvalues -- 16.20451 16.21114 16.31252 16.42344 16.76419
|
|
Alpha virt. eigenvalues -- 16.80452 17.11320 17.24613 17.28296 17.37463
|
|
Alpha virt. eigenvalues -- 17.61397 17.75925 17.80943 17.86699 18.22510
|
|
Alpha virt. eigenvalues -- 18.39461 18.50646 18.55934 18.57002 18.60915
|
|
Alpha virt. eigenvalues -- 18.90443 18.99852 19.08973 19.12737 19.15216
|
|
Alpha virt. eigenvalues -- 19.39485 19.46958 19.51753 19.74135 19.77660
|
|
Alpha virt. eigenvalues -- 19.83800 20.12032 20.51073 20.79586 21.04174
|
|
Alpha virt. eigenvalues -- 21.59780 22.28016 22.30450 22.41779 23.34545
|
|
Alpha virt. eigenvalues -- 23.66165 24.10198 41.31636 63.79079
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1)--O (A1)--O (A1)--O (A1)--O (B2)--O
|
|
Eigenvalues -- -20.57595 -11.34213 -1.40994 -0.86813 -0.69276
|
|
1 1 O 1S 0.57127 -0.00021 -0.10877 0.04799 0.00000
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|
2 2S -0.42622 0.00029 0.18747 -0.08483 0.00000
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|
3 3S 0.06394 0.00002 0.00669 -0.00439 0.00000
|
|
4 4S 0.00044 0.00028 0.30198 -0.14442 0.00000
|
|
5 5S 0.00370 0.00003 0.40352 -0.20597 0.00000
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|
6 6S 0.00177 -0.00004 0.13242 -0.09955 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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8 7PY 0.00000 0.00000 0.00000 0.00000 0.07433
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|
9 7PZ -0.00146 -0.00013 -0.02957 -0.03296 0.00000
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10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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11 8PY 0.00000 0.00000 0.00000 0.00000 0.12799
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12 8PZ 0.00034 -0.00030 -0.04921 -0.05578 0.00000
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13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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14 9PY 0.00000 0.00000 0.00000 0.00000 0.18804
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15 9PZ -0.00089 -0.00019 -0.07983 -0.08356 0.00000
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|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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17 10PY 0.00000 0.00000 0.00000 0.00000 0.16442
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18 10PZ -0.00183 -0.00004 -0.05345 -0.07223 0.00000
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|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
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20 11PY 0.00000 0.00000 0.00000 0.00000 0.05274
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|
21 11PZ -0.00021 -0.00001 -0.00465 -0.02144 0.00000
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22 12D 0 0.00007 0.00002 0.00097 0.00044 0.00000
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23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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24 12D-1 0.00000 0.00000 0.00000 0.00000 -0.00093
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25 12D+2 0.00016 0.00000 -0.00029 0.00015 0.00000
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 13D 0 -0.00005 0.00008 0.00405 0.00179 0.00000
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28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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29 13D-1 0.00000 0.00000 0.00000 0.00000 -0.00443
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30 13D+2 -0.00028 0.00001 0.00004 0.00016 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 14D 0 0.00049 0.00002 0.01722 0.00608 0.00000
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33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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34 14D-1 0.00000 0.00000 0.00000 0.00000 -0.01462
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35 14D+2 0.00000 0.00002 -0.00011 0.00049 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 15D 0 0.00060 0.00002 0.01206 0.00734 0.00000
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39 15D-1 0.00000 0.00000 0.00000 0.00000 -0.00927
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40 15D+2 -0.00003 0.00004 -0.00110 0.00277 0.00000
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41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 16F 0 -0.00001 -0.00001 -0.00009 -0.00010 0.00000
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43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00021
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45 16F+2 0.00000 0.00000 -0.00008 -0.00007 0.00000
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46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00022
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49 17F 0 -0.00009 -0.00001 -0.00324 -0.00038 0.00000
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51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00310
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55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00047
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62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00098
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00001
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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92 2 C 1S 0.00000 0.56561 -0.05926 -0.08659 0.00000
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93 2S 0.00008 -0.42033 0.09618 0.14539 0.00000
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94 3S 0.00019 0.07853 -0.01140 -0.01875 0.00000
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95 4S -0.00021 0.00349 0.14646 0.23916 0.00000
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96 5S -0.00204 0.00145 0.14526 0.28810 0.00000
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97 6S -0.00034 0.00033 0.01419 0.04541 0.00000
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98 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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99 7PY 0.00000 0.00000 0.00000 0.00000 0.08213
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100 7PZ 0.00004 -0.00007 0.03828 -0.03637 0.00000
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101 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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102 8PY 0.00000 0.00000 0.00000 0.00000 0.14140
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103 8PZ 0.00020 0.00037 0.06513 -0.06212 0.00000
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104 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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105 9PY 0.00000 0.00000 0.00000 0.00000 0.22157
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106 9PZ -0.00220 0.00003 0.07237 -0.09839 0.00000
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107 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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108 10PY 0.00000 0.00000 0.00000 0.00000 0.13580
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110 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
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111 11PY 0.00000 0.00000 0.00000 0.00000 0.01089
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125 14D-1 0.00000 0.00000 0.00000 0.00000 -0.00731
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129 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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130 15D-1 0.00000 0.00000 0.00000 0.00000 -0.00994
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135 16F-1 0.00000 0.00000 0.00000 0.00000 0.00115
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136 16F+2 -0.00001 0.00005 0.00036 0.00067 0.00000
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137 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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139 16F-3 0.00000 0.00000 0.00000 0.00000 0.00010
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247 7PY 0.00001 0.00001 0.00066 0.00342 -0.00204
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248 7PZ 0.00001 0.00002 0.00074 0.00161 -0.00240
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249 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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250 8PY -0.00022 -0.00004 0.00109 0.01701 -0.00851
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251 8PZ -0.00012 0.00003 0.00119 0.00952 -0.00706
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252 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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253 9PY -0.00006 -0.00018 -0.00226 0.01173 -0.00639
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254 9PZ -0.00007 -0.00009 -0.00036 0.00535 -0.00197
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256 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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257 10D-1 0.00000 0.00000 0.00016 0.00014 -0.00022
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258 10D+2 0.00000 0.00000 -0.00007 -0.00019 0.00001
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259 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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260 11D 0 0.00001 0.00002 0.00001 -0.00004 -0.00017
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261 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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262 11D-1 -0.00002 0.00001 -0.00015 0.00183 -0.00142
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263 11D+2 0.00003 0.00001 0.00015 -0.00146 0.00110
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264 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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265 12D 0 0.00000 0.00001 0.00011 -0.00061 0.00127
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266 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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267 12D-1 -0.00006 -0.00001 -0.00023 0.00268 -0.00108
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268 12D+2 0.00004 0.00004 0.00020 -0.00215 0.00153
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269 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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270 13F 0 0.00000 0.00000 0.00000 -0.00009 0.00007
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271 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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272 13F-1 0.00000 0.00001 0.00004 0.00004 -0.00010
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273 13F+2 0.00000 0.00000 -0.00003 -0.00018 0.00012
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274 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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275 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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276 13F-3 0.00000 0.00000 0.00000 -0.00010 0.00003
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277 14F 0 0.00000 0.00000 0.00010 -0.00031 0.00041
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278 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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279 14F-1 0.00000 0.00001 -0.00015 0.00025 0.00006
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280 14F+2 0.00000 0.00001 0.00025 -0.00044 0.00077
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281 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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282 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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283 14F-3 0.00001 0.00001 0.00018 -0.00037 0.00060
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284 15G 0 0.00000 -0.00001 0.00001 -0.00006 0.00005
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285 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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286 15G-1 0.00000 -0.00001 0.00001 -0.00004 0.00009
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287 15G+2 0.00000 -0.00001 0.00001 -0.00005 0.00007
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288 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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289 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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290 15G-3 0.00000 0.00000 0.00002 -0.00007 0.00013
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291 15G+4 0.00000 0.00000 -0.00002 0.00005 -0.00005
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292 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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6 7 8 9 10
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(A1)--O (B1)--O (B2)--O (A1)--V (B1)--V
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Eigenvalues -- -0.65505 -0.54051 -0.44222 0.09437 0.09685
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1 1 O 1S -0.03729 0.00000 0.00000 -0.00135 0.00000
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2 2S 0.06686 0.00000 0.00000 0.00307 0.00000
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3 3S 0.00390 0.00000 0.00000 0.00196 0.00000
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4 4S 0.12150 0.00000 0.00000 0.03693 0.00000
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5 5S 0.18464 0.00000 0.00000 -0.51989 0.00000
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6 6S 0.11840 0.00000 0.00000 -1.78983 0.00000
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8 7PY 0.00000 0.00000 0.11525 0.00000 0.00000
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9 7PZ 0.10931 0.00000 0.00000 0.00945 0.00000
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10 8PX 0.00000 0.17997 0.00000 0.00000 -0.11324
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12 8PZ 0.18726 0.00000 0.00000 0.00981 0.00000
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14 9PY 0.00000 0.00000 0.29131 0.00000 0.00000
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17 10PY 0.00000 0.00000 0.29738 0.00000 0.00000
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18 10PZ 0.25071 0.00000 0.00000 0.42647 0.00000
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20 11PY 0.00000 0.00000 0.15656 0.00000 0.00000
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42 16F 0 0.00021 0.00000 0.00000 -0.00076 0.00000
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44 16F-1 0.00000 0.00000 0.00007 0.00000 0.00000
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45 16F+2 0.00024 0.00000 0.00000 0.00056 0.00000
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46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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48 16F-3 0.00000 0.00000 0.00031 0.00000 0.00000
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49 17F 0 0.00387 0.00000 0.00000 0.00622 0.00000
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50 17F+1 0.00000 0.00375 0.00000 0.00000 0.00267
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51 17F-1 0.00000 0.00000 0.00151 0.00000 0.00000
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52 17F+2 0.00080 0.00000 0.00000 -0.00274 0.00000
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53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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54 17F+3 0.00000 0.00074 0.00000 0.00000 -0.00022
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55 17F-3 0.00000 0.00000 0.00083 0.00000 0.00000
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56 18F 0 0.00737 0.00000 0.00000 -0.01108 0.00000
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59 18F+2 0.00052 0.00000 0.00000 0.01626 0.00000
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60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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62 18F-3 0.00000 0.00000 0.00109 0.00000 0.00000
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63 19G 0 -0.00019 0.00000 0.00000 -0.00035 0.00000
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81 21H 0 0.00038 0.00000 0.00000 -0.00020 0.00000
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84 21H+2 -0.00001 0.00000 0.00000 0.00014 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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92 2 C 1S 0.01101 0.00000 0.00000 -0.02971 0.00000
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93 2S -0.01914 0.00000 0.00000 0.04971 0.00000
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94 3S 0.00071 0.00000 0.00000 -0.00297 0.00000
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95 4S -0.03556 0.00000 0.00000 -0.10867 0.00000
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96 5S 0.02705 0.00000 0.00000 0.54096 0.00000
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97 6S 0.07921 0.00000 0.00000 3.74344 0.00000
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98 7PX 0.00000 0.06618 0.00000 0.00000 0.06119
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99 7PY 0.00000 0.00000 -0.03965 0.00000 0.00000
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100 7PZ -0.07711 0.00000 0.00000 -0.02262 0.00000
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101 8PX 0.00000 0.11673 0.00000 0.00000 0.10133
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102 8PY 0.00000 0.00000 -0.07123 0.00000 0.00000
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103 8PZ -0.13794 0.00000 0.00000 -0.07207 0.00000
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104 9PX 0.00000 0.18123 0.00000 0.00000 0.15965
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105 9PY 0.00000 0.00000 -0.06988 0.00000 0.00000
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106 9PZ -0.15915 0.00000 0.00000 0.03797 0.00000
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108 10PY 0.00000 0.00000 -0.03978 0.00000 0.00000
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109 10PZ -0.08521 0.00000 0.00000 1.08085 0.00000
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110 11PX 0.00000 0.04174 0.00000 0.00000 0.96179
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125 14D-1 0.00000 0.00000 0.02576 0.00000 0.00000
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127 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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130 15D-1 0.00000 0.00000 0.01539 0.00000 0.00000
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131 15D+2 -0.00704 0.00000 0.00000 0.00860 0.00000
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132 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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135 16F-1 0.00000 0.00000 0.00120 0.00000 0.00000
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136 16F+2 0.00013 0.00000 0.00000 -0.00021 0.00000
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137 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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139 16F-3 0.00000 0.00000 0.00042 0.00000 0.00000
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140 17F 0 -0.00248 0.00000 0.00000 0.01245 0.00000
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142 17F-1 0.00000 0.00000 0.00435 0.00000 0.00000
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144 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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147 18F 0 -0.00071 0.00000 0.00000 0.20331 0.00000
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153 18F-3 0.00000 0.00000 -0.00197 0.00000 0.00000
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159 19G+3 0.00000 0.00014 0.00000 0.00000 0.00096
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183 3 H 1S 0.01382 0.00000 -0.02565 -0.00180 0.00000
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184 2S 0.03122 0.00000 -0.05894 0.02184 0.00000
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214 12D-2 0.00000 -0.00063 0.00000 0.00000 -0.01906
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223 14F+1 0.00000 0.00007 0.00000 0.00000 0.00056
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224 14F-1 0.00018 0.00000 0.00051 -0.00491 0.00000
|
|
225 14F+2 -0.00051 0.00000 0.00132 0.00016 0.00000
|
|
226 14F-2 0.00000 0.00001 0.00000 0.00000 -0.00049
|
|
227 14F+3 0.00000 0.00006 0.00000 0.00000 -0.00096
|
|
228 14F-3 0.00061 0.00000 -0.00077 0.00188 0.00000
|
|
229 15G 0 0.00002 0.00000 0.00005 -0.00023 0.00000
|
|
230 15G+1 0.00000 0.00000 0.00000 0.00000 -0.00006
|
|
231 15G-1 0.00004 0.00000 -0.00004 -0.00006 0.00000
|
|
232 15G+2 0.00002 0.00000 0.00005 -0.00029 0.00000
|
|
233 15G-2 0.00000 -0.00001 0.00000 0.00000 -0.00002
|
|
234 15G+3 0.00000 -0.00001 0.00000 0.00000 -0.00007
|
|
235 15G-3 0.00006 0.00000 -0.00009 -0.00004 0.00000
|
|
236 15G+4 0.00005 0.00000 -0.00005 -0.00028 0.00000
|
|
237 15G-4 0.00000 0.00001 0.00000 0.00000 -0.00004
|
|
238 4 H 1S 0.01382 0.00000 0.02565 -0.00180 0.00000
|
|
239 2S 0.03122 0.00000 0.05894 0.02184 0.00000
|
|
240 3S 0.07254 0.00000 0.15579 -0.24205 0.00000
|
|
241 4S 0.04068 0.00000 0.22398 0.46397 0.00000
|
|
242 5S 0.01378 0.00000 0.08085 -1.87912 0.00000
|
|
243 6PX 0.00000 0.00040 0.00000 0.00000 0.00140
|
|
244 6PY 0.00051 0.00000 0.00047 0.00319 0.00000
|
|
245 6PZ 0.00003 0.00000 0.00034 0.00104 0.00000
|
|
246 7PX 0.00000 0.00131 0.00000 0.00000 0.00059
|
|
247 7PY 0.00184 0.00000 0.00113 -0.00867 0.00000
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|
248 7PZ -0.00005 0.00000 0.00068 -0.00241 0.00000
|
|
249 8PX 0.00000 0.00518 0.00000 0.00000 0.02648
|
|
250 8PY 0.01058 0.00000 0.01857 0.02605 0.00000
|
|
251 8PZ 0.00181 0.00000 0.01347 0.00078 0.00000
|
|
252 9PX 0.00000 0.00529 0.00000 0.00000 0.04687
|
|
253 9PY 0.00389 0.00000 0.02985 -0.05637 0.00000
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|
254 9PZ -0.00409 0.00000 0.02009 0.07219 0.00000
|
|
255 10D 0 -0.00017 0.00000 -0.00006 -0.00022 0.00000
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|
256 10D+1 0.00000 0.00012 0.00000 0.00000 0.00007
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|
257 10D-1 -0.00007 0.00000 0.00001 0.00055 0.00000
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|
258 10D+2 -0.00001 0.00000 0.00004 -0.00039 0.00000
|
|
259 10D-2 0.00000 0.00017 0.00000 0.00000 0.00100
|
|
260 11D 0 -0.00049 0.00000 0.00009 0.00007 0.00000
|
|
261 11D+1 0.00000 0.00037 0.00000 0.00000 0.00076
|
|
262 11D-1 0.00098 0.00000 0.00244 -0.00209 0.00000
|
|
263 11D+2 -0.00161 0.00000 -0.00168 0.00235 0.00000
|
|
264 11D-2 0.00000 0.00040 0.00000 0.00000 -0.00228
|
|
265 12D 0 -0.00191 0.00000 -0.00095 0.01755 0.00000
|
|
266 12D+1 0.00000 0.00083 0.00000 0.00000 0.00529
|
|
267 12D-1 0.00081 0.00000 0.00802 0.01252 0.00000
|
|
268 12D+2 -0.00170 0.00000 -0.00484 -0.01454 0.00000
|
|
269 12D-2 0.00000 0.00063 0.00000 0.00000 0.01906
|
|
270 13F 0 -0.00006 0.00000 -0.00005 -0.00095 0.00000
|
|
271 13F+1 0.00000 0.00002 0.00000 0.00000 -0.00009
|
|
272 13F-1 -0.00009 0.00000 0.00006 -0.00036 0.00000
|
|
273 13F+2 -0.00005 0.00000 -0.00012 -0.00033 0.00000
|
|
274 13F-2 0.00000 0.00007 0.00000 0.00000 0.00024
|
|
275 13F+3 0.00000 -0.00007 0.00000 0.00000 0.00002
|
|
276 13F-3 -0.00008 0.00000 -0.00005 0.00064 0.00000
|
|
277 14F 0 -0.00027 0.00000 -0.00088 0.00451 0.00000
|
|
278 14F+1 0.00000 0.00007 0.00000 0.00000 0.00056
|
|
279 14F-1 -0.00018 0.00000 0.00051 0.00491 0.00000
|
|
280 14F+2 -0.00051 0.00000 -0.00132 0.00016 0.00000
|
|
281 14F-2 0.00000 -0.00001 0.00000 0.00000 0.00049
|
|
282 14F+3 0.00000 0.00006 0.00000 0.00000 -0.00096
|
|
283 14F-3 -0.00061 0.00000 -0.00077 -0.00188 0.00000
|
|
284 15G 0 0.00002 0.00000 -0.00005 -0.00023 0.00000
|
|
285 15G+1 0.00000 0.00000 0.00000 0.00000 -0.00006
|
|
286 15G-1 -0.00004 0.00000 -0.00004 0.00006 0.00000
|
|
287 15G+2 0.00002 0.00000 -0.00005 -0.00029 0.00000
|
|
288 15G-2 0.00000 0.00001 0.00000 0.00000 0.00002
|
|
289 15G+3 0.00000 -0.00001 0.00000 0.00000 -0.00007
|
|
290 15G-3 -0.00006 0.00000 -0.00009 0.00004 0.00000
|
|
291 15G+4 0.00005 0.00000 0.00005 -0.00028 0.00000
|
|
292 15G-4 0.00000 -0.00001 0.00000 0.00000 0.00004
|
|
11 12 13 14 15
|
|
(B2)--V (A1)--V (B1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 0.12982 0.17060 0.23052 0.24913 0.25855
|
|
1 1 O 1S 0.00000 -0.02600 0.00000 0.00000 0.01286
|
|
2 2S 0.00000 0.04792 0.00000 0.00000 -0.02902
|
|
3 3S 0.00000 0.01497 0.00000 0.00000 -0.03097
|
|
4 4S 0.00000 -0.07976 0.00000 0.00000 0.19315
|
|
5 5S 0.00000 0.68392 0.00000 0.00000 -0.74513
|
|
6 6S 0.00000 5.70725 0.00000 0.00000 -6.77036
|
|
7 7PX 0.00000 0.00000 -0.02603 0.00000 0.00000
|
|
8 7PY -0.00676 0.00000 0.00000 -0.03208 0.00000
|
|
9 7PZ 0.00000 -0.00197 0.00000 0.00000 -0.00451
|
|
10 8PX 0.00000 0.00000 -0.03896 0.00000 0.00000
|
|
11 8PY -0.01433 0.00000 0.00000 -0.04300 0.00000
|
|
12 8PZ 0.00000 0.01478 0.00000 0.00000 -0.02840
|
|
13 9PX 0.00000 0.00000 -0.07419 0.00000 0.00000
|
|
14 9PY 0.00011 0.00000 0.00000 -0.14792 0.00000
|
|
15 9PZ 0.00000 -0.05858 0.00000 0.00000 0.03819
|
|
16 10PX 0.00000 0.00000 -0.57617 0.00000 0.00000
|
|
17 10PY -0.00050 0.00000 0.00000 1.04493 0.00000
|
|
18 10PZ 0.00000 -1.90139 0.00000 0.00000 2.36595
|
|
19 11PX 0.00000 0.00000 -0.16772 0.00000 0.00000
|
|
20 11PY -0.38769 0.00000 0.00000 -0.63471 0.00000
|
|
21 11PZ 0.00000 -0.84833 0.00000 0.00000 1.98210
|
|
22 12D 0 0.00000 0.00425 0.00000 0.00000 -0.00262
|
|
23 12D+1 0.00000 0.00000 0.00040 0.00000 0.00000
|
|
24 12D-1 -0.00089 0.00000 0.00000 -0.00257 0.00000
|
|
25 12D+2 0.00000 -0.00083 0.00000 0.00000 -0.00124
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 -0.02289 0.00000 0.00000 0.01738
|
|
28 13D+1 0.00000 0.00000 -0.01163 0.00000 0.00000
|
|
29 13D-1 0.00180 0.00000 0.00000 0.01544 0.00000
|
|
30 13D+2 0.00000 0.00373 0.00000 0.00000 0.00808
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.14462 0.00000 0.00000 -0.13420
|
|
33 14D+1 0.00000 0.00000 0.03814 0.00000 0.00000
|
|
34 14D-1 -0.02699 0.00000 0.00000 -0.06227 0.00000
|
|
35 14D+2 0.00000 -0.01182 0.00000 0.00000 -0.02016
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.58427 0.00000 0.00000 -0.81384
|
|
38 15D+1 0.00000 0.00000 0.30167 0.00000 0.00000
|
|
39 15D-1 0.01473 0.00000 0.00000 -0.56823 0.00000
|
|
40 15D+2 0.00000 0.03223 0.00000 0.00000 0.12964
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00065 0.00000 0.00000 -0.00162
|
|
43 16F+1 0.00000 0.00000 0.00039 0.00000 0.00000
|
|
44 16F-1 -0.00072 0.00000 0.00000 0.00104 0.00000
|
|
45 16F+2 0.00000 -0.00038 0.00000 0.00000 -0.00088
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
48 16F-3 -0.00031 0.00000 0.00000 -0.00006 0.00000
|
|
49 17F 0 0.00000 -0.00495 0.00000 0.00000 0.01072
|
|
50 17F+1 0.00000 0.00000 -0.00020 0.00000 0.00000
|
|
51 17F-1 0.00546 0.00000 0.00000 -0.00692 0.00000
|
|
52 17F+2 0.00000 0.00161 0.00000 0.00000 0.00363
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 -0.00045 0.00000 0.00000
|
|
55 17F-3 0.00119 0.00000 0.00000 -0.00025 0.00000
|
|
56 18F 0 0.00000 -0.12855 0.00000 0.00000 0.13876
|
|
57 18F+1 0.00000 0.00000 -0.08988 0.00000 0.00000
|
|
58 18F-1 -0.00058 0.00000 0.00000 0.14768 0.00000
|
|
59 18F+2 0.00000 -0.00221 0.00000 0.00000 -0.02934
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 -0.00075 0.00000 0.00000
|
|
62 18F-3 -0.00120 0.00000 0.00000 -0.00058 0.00000
|
|
63 19G 0 0.00000 -0.00059 0.00000 0.00000 0.00071
|
|
64 19G+1 0.00000 0.00000 -0.00096 0.00000 0.00000
|
|
65 19G-1 -0.00018 0.00000 0.00000 0.00160 0.00000
|
|
66 19G+2 0.00000 0.00006 0.00000 0.00000 -0.00089
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 -0.00020 0.00000 0.00000
|
|
69 19G-3 0.00026 0.00000 0.00000 -0.00007 0.00000
|
|
70 19G+4 0.00000 -0.00003 0.00000 0.00000 -0.00002
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.01263 0.00000 0.00000 -0.01699
|
|
73 20G+1 0.00000 0.00000 0.01241 0.00000 0.00000
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|
74 20G-1 -0.00183 0.00000 0.00000 -0.01577 0.00000
|
|
75 20G+2 0.00000 -0.00111 0.00000 0.00000 0.00480
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00104 0.00000 0.00000
|
|
78 20G-3 -0.00199 0.00000 0.00000 0.00063 0.00000
|
|
79 20G+4 0.00000 0.00009 0.00000 0.00000 0.00007
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 -0.00132 0.00000 0.00000 0.00253
|
|
82 21H+1 0.00000 0.00000 -0.00110 0.00000 0.00000
|
|
83 21H-1 0.00042 0.00000 0.00000 0.00149 0.00000
|
|
84 21H+2 0.00000 0.00043 0.00000 0.00000 0.00016
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 -0.00030 0.00000 0.00000
|
|
87 21H-3 0.00039 0.00000 0.00000 -0.00022 0.00000
|
|
88 21H+4 0.00000 0.00002 0.00000 0.00000 0.00010
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
92 2 C 1S 0.00000 0.00679 0.00000 0.00000 -0.00883
|
|
93 2S 0.00000 -0.00731 0.00000 0.00000 -0.01610
|
|
94 3S 0.00000 0.01708 0.00000 0.00000 -0.14839
|
|
95 4S 0.00000 -0.00622 0.00000 0.00000 -0.46725
|
|
96 5S 0.00000 -1.29299 0.00000 0.00000 10.27596
|
|
97 6S 0.00000 -0.43752 0.00000 0.00000 13.88104
|
|
98 7PX 0.00000 0.00000 0.07708 0.00000 0.00000
|
|
99 7PY 0.03320 0.00000 0.00000 -0.01010 0.00000
|
|
100 7PZ 0.00000 -0.00328 0.00000 0.00000 -0.00041
|
|
101 8PX 0.00000 0.00000 0.18230 0.00000 0.00000
|
|
102 8PY 0.19554 0.00000 0.00000 -0.05843 0.00000
|
|
103 8PZ 0.00000 0.09692 0.00000 0.00000 -0.02702
|
|
104 9PX 0.00000 0.00000 0.15776 0.00000 0.00000
|
|
105 9PY -1.19271 0.00000 0.00000 0.98144 0.00000
|
|
106 9PZ 0.00000 -1.51964 0.00000 0.00000 0.39611
|
|
107 10PX 0.00000 0.00000 1.52838 0.00000 0.00000
|
|
108 10PY -4.67466 0.00000 0.00000 0.94336 0.00000
|
|
109 10PZ 0.00000 -2.48023 0.00000 0.00000 -0.29002
|
|
110 11PX 0.00000 0.00000 -1.40567 0.00000 0.00000
|
|
111 11PY 1.62331 0.00000 0.00000 5.64072 0.00000
|
|
112 11PZ 0.00000 -2.13249 0.00000 0.00000 -1.70431
|
|
113 12D 0 0.00000 0.00709 0.00000 0.00000 -0.00403
|
|
114 12D+1 0.00000 0.00000 0.00137 0.00000 0.00000
|
|
115 12D-1 -0.00351 0.00000 0.00000 0.00618 0.00000
|
|
116 12D+2 0.00000 0.00480 0.00000 0.00000 0.00617
|
|
117 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 13D 0 0.00000 -0.01312 0.00000 0.00000 0.01081
|
|
119 13D+1 0.00000 0.00000 -0.02168 0.00000 0.00000
|
|
120 13D-1 -0.00242 0.00000 0.00000 -0.01993 0.00000
|
|
121 13D+2 0.00000 -0.02023 0.00000 0.00000 -0.01019
|
|
122 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 14D 0 0.00000 -0.49509 0.00000 0.00000 0.53404
|
|
124 14D+1 0.00000 0.00000 0.23795 0.00000 0.00000
|
|
125 14D-1 0.72524 0.00000 0.00000 -0.80375 0.00000
|
|
126 14D+2 0.00000 -0.19798 0.00000 0.00000 -0.50385
|
|
127 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 15D 0 0.00000 -0.91158 0.00000 0.00000 0.56577
|
|
129 15D+1 0.00000 0.00000 0.16164 0.00000 0.00000
|
|
130 15D-1 1.66904 0.00000 0.00000 -1.30894 0.00000
|
|
131 15D+2 0.00000 -0.49419 0.00000 0.00000 -1.32880
|
|
132 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 16F 0 0.00000 0.00063 0.00000 0.00000 -0.00542
|
|
134 16F+1 0.00000 0.00000 -0.00516 0.00000 0.00000
|
|
135 16F-1 0.00221 0.00000 0.00000 0.00184 0.00000
|
|
136 16F+2 0.00000 -0.00046 0.00000 0.00000 -0.00362
|
|
137 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 16F+3 0.00000 0.00000 0.00060 0.00000 0.00000
|
|
139 16F-3 -0.00387 0.00000 0.00000 0.00087 0.00000
|
|
140 17F 0 0.00000 -0.03987 0.00000 0.00000 0.13878
|
|
141 17F+1 0.00000 0.00000 0.04120 0.00000 0.00000
|
|
142 17F-1 -0.03530 0.00000 0.00000 -0.01795 0.00000
|
|
143 17F+2 0.00000 0.04399 0.00000 0.00000 0.09246
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|
144 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
145 17F+3 0.00000 0.00000 0.00526 0.00000 0.00000
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|
146 17F-3 0.06611 0.00000 0.00000 -0.05023 0.00000
|
|
147 18F 0 0.00000 -0.02094 0.00000 0.00000 0.16213
|
|
148 18F+1 0.00000 0.00000 0.18439 0.00000 0.00000
|
|
149 18F-1 -0.15245 0.00000 0.00000 -0.44011 0.00000
|
|
150 18F+2 0.00000 0.09126 0.00000 0.00000 0.13641
|
|
151 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 18F+3 0.00000 0.00000 -0.01853 0.00000 0.00000
|
|
153 18F-3 0.21706 0.00000 0.00000 -0.11693 0.00000
|
|
154 19G 0 0.00000 -0.00843 0.00000 0.00000 0.00542
|
|
155 19G+1 0.00000 0.00000 -0.00139 0.00000 0.00000
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|
156 19G-1 -0.00056 0.00000 0.00000 0.00174 0.00000
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|
157 19G+2 0.00000 -0.00237 0.00000 0.00000 -0.00176
|
|
158 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 19G+3 0.00000 0.00000 -0.00425 0.00000 0.00000
|
|
160 19G-3 -0.00137 0.00000 0.00000 0.00381 0.00000
|
|
161 19G+4 0.00000 0.00080 0.00000 0.00000 0.00081
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|
162 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
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163 20G 0 0.00000 -0.02788 0.00000 0.00000 0.00741
|
|
164 20G+1 0.00000 0.00000 0.05109 0.00000 0.00000
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|
165 20G-1 -0.04830 0.00000 0.00000 -0.03180 0.00000
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|
166 20G+2 0.00000 -0.00883 0.00000 0.00000 -0.03098
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|
167 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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168 20G+3 0.00000 0.00000 0.00845 0.00000 0.00000
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169 20G-3 -0.06835 0.00000 0.00000 0.02995 0.00000
|
|
170 20G+4 0.00000 0.00924 0.00000 0.00000 0.02676
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171 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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172 21H 0 0.00000 -0.00175 0.00000 0.00000 0.00669
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173 21H+1 0.00000 0.00000 0.00860 0.00000 0.00000
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174 21H-1 0.00176 0.00000 0.00000 -0.00767 0.00000
|
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175 21H+2 0.00000 0.00245 0.00000 0.00000 0.00100
|
|
176 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
177 21H+3 0.00000 0.00000 0.00162 0.00000 0.00000
|
|
178 21H-3 0.00420 0.00000 0.00000 0.00023 0.00000
|
|
179 21H+4 0.00000 -0.00084 0.00000 0.00000 -0.00227
|
|
180 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
181 21H+5 0.00000 0.00000 -0.00066 0.00000 0.00000
|
|
182 21H-5 -0.00394 0.00000 0.00000 0.00172 0.00000
|
|
183 3 H 1S 0.00419 -0.00086 0.00000 -0.00411 -0.01462
|
|
184 2S -0.05456 0.03899 0.00000 0.06561 0.05699
|
|
185 3S 1.22642 -0.44281 0.00000 -0.69053 -0.88904
|
|
186 4S 5.52657 -1.58186 0.00000 -3.15672 -7.14457
|
|
187 5S -3.81558 -0.47525 0.00000 -4.17319 -1.62451
|
|
188 6PX 0.00000 0.00000 -0.00223 0.00000 0.00000
|
|
189 6PY -0.00209 -0.00044 0.00000 0.00114 0.00303
|
|
190 6PZ 0.00086 -0.00225 0.00000 -0.00298 -0.00359
|
|
191 7PX 0.00000 0.00000 0.01426 0.00000 0.00000
|
|
192 7PY 0.01497 -0.00697 0.00000 -0.01522 -0.03207
|
|
193 7PZ -0.00586 0.01090 0.00000 0.02638 0.02428
|
|
194 8PX 0.00000 0.00000 -0.03389 0.00000 0.00000
|
|
195 8PY -0.43779 0.16345 0.00000 0.28195 0.38015
|
|
196 8PZ 0.27787 -0.13458 0.00000 -0.28029 -0.25349
|
|
197 9PX 0.00000 0.00000 0.03923 0.00000 0.00000
|
|
198 9PY -1.34772 0.31230 0.00000 0.83829 1.85409
|
|
199 9PZ 0.75071 -0.41502 0.00000 -0.60515 -1.25260
|
|
200 10D 0 -0.00134 -0.00148 0.00000 0.00239 -0.00268
|
|
201 10D+1 0.00000 0.00000 -0.00108 0.00000 0.00000
|
|
202 10D-1 0.00212 -0.00076 0.00000 -0.00212 -0.00070
|
|
203 10D+2 0.00266 -0.00392 0.00000 -0.00318 0.00052
|
|
204 10D-2 0.00000 0.00000 0.00275 0.00000 0.00000
|
|
205 11D 0 0.00635 0.00917 0.00000 -0.00977 0.01548
|
|
206 11D+1 0.00000 0.00000 0.00535 0.00000 0.00000
|
|
207 11D-1 -0.03401 0.00941 0.00000 0.02022 0.01644
|
|
208 11D+2 -0.02797 0.02414 0.00000 0.02382 0.01031
|
|
209 11D-2 0.00000 0.00000 -0.01446 0.00000 0.00000
|
|
210 12D 0 -0.04078 -0.02151 0.00000 0.02075 -0.02703
|
|
211 12D+1 0.00000 0.00000 -0.00350 0.00000 0.00000
|
|
212 12D-1 -0.17032 0.12275 0.00000 0.22461 0.26048
|
|
213 12D+2 -0.13425 0.02511 0.00000 0.12116 0.23762
|
|
214 12D-2 0.00000 0.00000 0.02426 0.00000 0.00000
|
|
215 13F 0 -0.00080 -0.00018 0.00000 -0.00170 0.00169
|
|
216 13F+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
217 13F-1 -0.00103 -0.00069 0.00000 -0.00004 -0.00006
|
|
218 13F+2 -0.00122 -0.00050 0.00000 0.00031 0.00103
|
|
219 13F-2 0.00000 0.00000 0.00105 0.00000 0.00000
|
|
220 13F+3 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
221 13F-3 0.00084 -0.00072 0.00000 0.00089 0.00002
|
|
222 14F 0 -0.00976 0.01021 0.00000 0.02147 0.00827
|
|
223 14F+1 0.00000 0.00000 -0.00011 0.00000 0.00000
|
|
224 14F-1 -0.00400 0.00579 0.00000 0.00909 0.00870
|
|
225 14F+2 -0.01704 0.01704 0.00000 0.02309 0.02774
|
|
226 14F-2 0.00000 0.00000 -0.00833 0.00000 0.00000
|
|
227 14F+3 0.00000 0.00000 -0.00624 0.00000 0.00000
|
|
228 14F-3 0.01016 -0.00575 0.00000 -0.02062 -0.02390
|
|
229 15G 0 -0.00056 0.00012 0.00000 0.00094 0.00093
|
|
230 15G+1 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
231 15G-1 0.00036 -0.00062 0.00000 -0.00065 -0.00105
|
|
232 15G+2 -0.00036 0.00033 0.00000 0.00091 0.00144
|
|
233 15G-2 0.00000 0.00000 -0.00007 0.00000 0.00000
|
|
234 15G+3 0.00000 0.00000 -0.00063 0.00000 0.00000
|
|
235 15G-3 0.00068 -0.00082 0.00000 -0.00137 -0.00236
|
|
236 15G+4 0.00055 -0.00047 0.00000 -0.00082 -0.00125
|
|
237 15G-4 0.00000 0.00000 0.00090 0.00000 0.00000
|
|
238 4 H 1S -0.00419 -0.00086 0.00000 0.00411 -0.01462
|
|
239 2S 0.05456 0.03899 0.00000 -0.06561 0.05699
|
|
240 3S -1.22642 -0.44281 0.00000 0.69053 -0.88904
|
|
241 4S -5.52657 -1.58186 0.00000 3.15672 -7.14457
|
|
242 5S 3.81558 -0.47525 0.00000 4.17319 -1.62451
|
|
243 6PX 0.00000 0.00000 -0.00223 0.00000 0.00000
|
|
244 6PY -0.00209 0.00044 0.00000 0.00114 -0.00303
|
|
245 6PZ -0.00086 -0.00225 0.00000 0.00298 -0.00359
|
|
246 7PX 0.00000 0.00000 0.01426 0.00000 0.00000
|
|
247 7PY 0.01497 0.00697 0.00000 -0.01522 0.03207
|
|
248 7PZ 0.00586 0.01090 0.00000 -0.02638 0.02428
|
|
249 8PX 0.00000 0.00000 -0.03389 0.00000 0.00000
|
|
250 8PY -0.43779 -0.16345 0.00000 0.28195 -0.38015
|
|
251 8PZ -0.27787 -0.13458 0.00000 0.28029 -0.25349
|
|
252 9PX 0.00000 0.00000 0.03923 0.00000 0.00000
|
|
253 9PY -1.34772 -0.31230 0.00000 0.83829 -1.85409
|
|
254 9PZ -0.75071 -0.41502 0.00000 0.60515 -1.25260
|
|
255 10D 0 0.00134 -0.00148 0.00000 -0.00239 -0.00268
|
|
256 10D+1 0.00000 0.00000 -0.00108 0.00000 0.00000
|
|
257 10D-1 0.00212 0.00076 0.00000 -0.00212 0.00070
|
|
258 10D+2 -0.00266 -0.00392 0.00000 0.00318 0.00052
|
|
259 10D-2 0.00000 0.00000 -0.00275 0.00000 0.00000
|
|
260 11D 0 -0.00635 0.00917 0.00000 0.00977 0.01548
|
|
261 11D+1 0.00000 0.00000 0.00535 0.00000 0.00000
|
|
262 11D-1 -0.03401 -0.00941 0.00000 0.02022 -0.01644
|
|
263 11D+2 0.02797 0.02414 0.00000 -0.02382 0.01031
|
|
264 11D-2 0.00000 0.00000 0.01446 0.00000 0.00000
|
|
265 12D 0 0.04078 -0.02151 0.00000 -0.02075 -0.02703
|
|
266 12D+1 0.00000 0.00000 -0.00350 0.00000 0.00000
|
|
267 12D-1 -0.17032 -0.12275 0.00000 0.22461 -0.26048
|
|
268 12D+2 0.13425 0.02511 0.00000 -0.12116 0.23762
|
|
269 12D-2 0.00000 0.00000 -0.02426 0.00000 0.00000
|
|
270 13F 0 0.00080 -0.00018 0.00000 0.00170 0.00169
|
|
271 13F+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
272 13F-1 -0.00103 0.00069 0.00000 -0.00004 0.00006
|
|
273 13F+2 0.00122 -0.00050 0.00000 -0.00031 0.00103
|
|
274 13F-2 0.00000 0.00000 -0.00105 0.00000 0.00000
|
|
275 13F+3 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
276 13F-3 0.00084 0.00072 0.00000 0.00089 -0.00002
|
|
277 14F 0 0.00976 0.01021 0.00000 -0.02147 0.00827
|
|
278 14F+1 0.00000 0.00000 -0.00011 0.00000 0.00000
|
|
279 14F-1 -0.00400 -0.00579 0.00000 0.00909 -0.00870
|
|
280 14F+2 0.01704 0.01704 0.00000 -0.02309 0.02774
|
|
281 14F-2 0.00000 0.00000 0.00833 0.00000 0.00000
|
|
282 14F+3 0.00000 0.00000 -0.00624 0.00000 0.00000
|
|
283 14F-3 0.01016 0.00575 0.00000 -0.02062 0.02390
|
|
284 15G 0 0.00056 0.00012 0.00000 -0.00094 0.00093
|
|
285 15G+1 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
286 15G-1 0.00036 0.00062 0.00000 -0.00065 0.00105
|
|
287 15G+2 0.00036 0.00033 0.00000 -0.00091 0.00144
|
|
288 15G-2 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
289 15G+3 0.00000 0.00000 -0.00063 0.00000 0.00000
|
|
290 15G-3 0.00068 0.00082 0.00000 -0.00137 0.00236
|
|
291 15G+4 -0.00055 -0.00047 0.00000 0.00082 -0.00125
|
|
292 15G-4 0.00000 0.00000 -0.00090 0.00000 0.00000
|
|
16 17 18 19 20
|
|
(A1)--V (A1)--V (B2)--V (B1)--V (A2)--V
|
|
Eigenvalues -- 0.32954 0.40337 0.42517 0.45314 0.45834
|
|
1 1 O 1S -0.00084 -0.00166 0.00000 0.00000 0.00000
|
|
2 2S 0.00965 0.00463 0.00000 0.00000 0.00000
|
|
3 3S 0.04184 0.00545 0.00000 0.00000 0.00000
|
|
4 4S -0.46582 0.05236 0.00000 0.00000 0.00000
|
|
5 5S 2.89631 -0.96816 0.00000 0.00000 0.00000
|
|
6 6S 11.91525 -3.50941 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 -0.05900 0.00000
|
|
8 7PY 0.00000 0.00000 0.02206 0.00000 0.00000
|
|
9 7PZ 0.02592 -0.00535 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 -0.17285 0.00000
|
|
11 8PY 0.00000 0.00000 0.01947 0.00000 0.00000
|
|
12 8PZ 0.13570 -0.01343 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.01389 0.00000
|
|
14 9PY 0.00000 0.00000 0.10150 0.00000 0.00000
|
|
15 9PZ -0.46075 0.10053 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 -0.32459 0.00000
|
|
17 10PY 0.00000 0.00000 0.73214 0.00000 0.00000
|
|
18 10PZ -3.76625 0.80369 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 2.54411 0.00000
|
|
20 11PY 0.00000 0.00000 0.70678 0.00000 0.00000
|
|
21 11PZ -3.80021 0.39185 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00029 -0.00090 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00386 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
25 12D+2 -0.00058 -0.00064 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00069
|
|
27 13D 0 -0.02032 0.00152 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 -0.01184 0.00000
|
|
29 13D-1 0.00000 0.00000 0.01322 0.00000 0.00000
|
|
30 13D+2 0.00317 0.00101 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00352
|
|
32 14D 0 0.29915 -0.06675 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.05049 0.00000
|
|
34 14D-1 0.00000 0.00000 -0.03858 0.00000 0.00000
|
|
35 14D+2 -0.00415 -0.00660 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.01516
|
|
37 15D 0 1.10768 0.04403 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 -0.51753 0.00000
|
|
39 15D-1 0.00000 0.00000 -0.49171 0.00000 0.00000
|
|
40 15D+2 0.04525 -0.05633 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 -0.02041
|
|
42 16F 0 0.00461 -0.00144 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00249 0.00000
|
|
44 16F-1 0.00000 0.00000 -0.00035 0.00000 0.00000
|
|
45 16F+2 0.00073 0.00121 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00169
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00009 0.00000
|
|
48 16F-3 0.00000 0.00000 -0.00046 0.00000 0.00000
|
|
49 17F 0 -0.03479 0.01183 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 -0.01198 0.00000
|
|
51 17F-1 0.00000 0.00000 -0.00053 0.00000 0.00000
|
|
52 17F+2 -0.00320 -0.00585 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 -0.00937
|
|
54 17F+3 0.00000 0.00000 0.00000 -0.00175 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00225 0.00000 0.00000
|
|
56 18F 0 -0.16597 -0.03570 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.09676 0.00000
|
|
58 18F-1 0.00000 0.00000 0.11892 0.00000 0.00000
|
|
59 18F+2 -0.00900 0.03214 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.01803
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00269 0.00000
|
|
62 18F-3 0.00000 0.00000 -0.00262 0.00000 0.00000
|
|
63 19G 0 0.00040 -0.00080 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00108 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00159 0.00000 0.00000
|
|
66 19G+2 -0.00077 0.00040 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 -0.00031
|
|
68 19G+3 0.00000 0.00000 0.00000 -0.00008 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00046 0.00000 0.00000
|
|
70 19G+4 -0.00003 0.00010 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
72 20G 0 0.01804 0.00288 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 -0.00800 0.00000
|
|
74 20G-1 0.00000 0.00000 -0.01743 0.00000 0.00000
|
|
75 20G+2 0.00475 -0.00328 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00255
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00053 0.00000
|
|
78 20G-3 0.00000 0.00000 -0.00311 0.00000 0.00000
|
|
79 20G+4 0.00013 -0.00051 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00017
|
|
81 21H 0 -0.00165 -0.00015 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00036 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00207 0.00000 0.00000
|
|
84 21H+2 0.00045 0.00082 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
86 21H+3 0.00000 0.00000 0.00000 -0.00016 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00059 0.00000 0.00000
|
|
88 21H+4 -0.00003 0.00007 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 -0.00013
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
92 2 C 1S -0.00491 0.05887 0.00000 0.00000 0.00000
|
|
93 2S 0.00808 -0.12457 0.00000 0.00000 0.00000
|
|
94 3S -0.02996 -0.03609 0.00000 0.00000 0.00000
|
|
95 4S 0.37973 -0.94062 0.00000 0.00000 0.00000
|
|
96 5S -1.19831 4.67709 0.00000 0.00000 0.00000
|
|
97 6S -1.26674 10.54237 0.00000 0.00000 0.00000
|
|
98 7PX 0.00000 0.00000 0.00000 0.02379 0.00000
|
|
99 7PY 0.00000 0.00000 -0.09366 0.00000 0.00000
|
|
100 7PZ -0.02972 0.04381 0.00000 0.00000 0.00000
|
|
101 8PX 0.00000 0.00000 0.00000 0.05548 0.00000
|
|
102 8PY 0.00000 0.00000 0.12142 0.00000 0.00000
|
|
103 8PZ 0.31577 0.10659 0.00000 0.00000 0.00000
|
|
104 9PX 0.00000 0.00000 0.00000 -0.01149 0.00000
|
|
105 9PY 0.00000 0.00000 -2.85124 0.00000 0.00000
|
|
106 9PZ -3.53399 -0.63005 0.00000 0.00000 0.00000
|
|
107 10PX 0.00000 0.00000 0.00000 -0.46756 0.00000
|
|
108 10PY 0.00000 0.00000 -11.64284 0.00000 0.00000
|
|
109 10PZ -10.32895 0.14635 0.00000 0.00000 0.00000
|
|
110 11PX 0.00000 0.00000 0.00000 -1.10948 0.00000
|
|
111 11PY 0.00000 0.00000 0.57332 0.00000 0.00000
|
|
112 11PZ 0.02287 -1.11763 0.00000 0.00000 0.00000
|
|
113 12D 0 0.00481 0.00432 0.00000 0.00000 0.00000
|
|
114 12D+1 0.00000 0.00000 0.00000 -0.00175 0.00000
|
|
115 12D-1 0.00000 0.00000 -0.00653 0.00000 0.00000
|
|
116 12D+2 0.00668 0.00009 0.00000 0.00000 0.00000
|
|
117 12D-2 0.00000 0.00000 0.00000 0.00000 -0.00643
|
|
118 13D 0 0.00294 -0.04503 0.00000 0.00000 0.00000
|
|
119 13D+1 0.00000 0.00000 0.00000 -0.00080 0.00000
|
|
120 13D-1 0.00000 0.00000 -0.00699 0.00000 0.00000
|
|
121 13D+2 -0.01862 -0.00829 0.00000 0.00000 0.00000
|
|
122 13D-2 0.00000 0.00000 0.00000 0.00000 0.08058
|
|
123 14D 0 -1.28181 0.32596 0.00000 0.00000 0.00000
|
|
124 14D+1 0.00000 0.00000 0.00000 -0.21358 0.00000
|
|
125 14D-1 0.00000 0.00000 1.16048 0.00000 0.00000
|
|
126 14D+2 -0.53212 -0.48850 0.00000 0.00000 0.00000
|
|
127 14D-2 0.00000 0.00000 0.00000 0.00000 -0.51143
|
|
128 15D 0 -2.16868 1.07050 0.00000 0.00000 0.00000
|
|
129 15D+1 0.00000 0.00000 0.00000 -0.88096 0.00000
|
|
130 15D-1 0.00000 0.00000 2.85131 0.00000 0.00000
|
|
131 15D+2 -1.06080 -0.99041 0.00000 0.00000 0.00000
|
|
132 15D-2 0.00000 0.00000 0.00000 0.00000 0.62249
|
|
133 16F 0 0.01364 -0.00192 0.00000 0.00000 0.00000
|
|
134 16F+1 0.00000 0.00000 0.00000 -0.00334 0.00000
|
|
135 16F-1 0.00000 0.00000 0.00661 0.00000 0.00000
|
|
136 16F+2 -0.00741 -0.00488 0.00000 0.00000 0.00000
|
|
137 16F-2 0.00000 0.00000 0.00000 0.00000 -0.01089
|
|
138 16F+3 0.00000 0.00000 0.00000 0.00069 0.00000
|
|
139 16F-3 0.00000 0.00000 -0.00847 0.00000 0.00000
|
|
140 17F 0 -0.16042 0.05948 0.00000 0.00000 0.00000
|
|
141 17F+1 0.00000 0.00000 0.00000 -0.00589 0.00000
|
|
142 17F-1 0.00000 0.00000 -0.09740 0.00000 0.00000
|
|
143 17F+2 0.13449 0.10008 0.00000 0.00000 0.00000
|
|
144 17F-2 0.00000 0.00000 0.00000 0.00000 0.10200
|
|
145 17F+3 0.00000 0.00000 0.00000 -0.00913 0.00000
|
|
146 17F-3 0.00000 0.00000 0.12806 0.00000 0.00000
|
|
147 18F 0 -0.46222 0.52078 0.00000 0.00000 0.00000
|
|
148 18F+1 0.00000 0.00000 0.00000 -0.22886 0.00000
|
|
149 18F-1 0.00000 0.00000 -0.63671 0.00000 0.00000
|
|
150 18F+2 0.27624 0.39858 0.00000 0.00000 0.00000
|
|
151 18F-2 0.00000 0.00000 0.00000 0.00000 0.16395
|
|
152 18F+3 0.00000 0.00000 0.00000 -0.05320 0.00000
|
|
153 18F-3 0.00000 0.00000 0.43585 0.00000 0.00000
|
|
154 19G 0 -0.01341 -0.00304 0.00000 0.00000 0.00000
|
|
155 19G+1 0.00000 0.00000 0.00000 0.00150 0.00000
|
|
156 19G-1 0.00000 0.00000 -0.00329 0.00000 0.00000
|
|
157 19G+2 -0.00152 -0.00395 0.00000 0.00000 0.00000
|
|
158 19G-2 0.00000 0.00000 0.00000 0.00000 -0.00473
|
|
159 19G+3 0.00000 0.00000 0.00000 -0.00077 0.00000
|
|
160 19G-3 0.00000 0.00000 -0.00294 0.00000 0.00000
|
|
161 19G+4 0.00325 0.00031 0.00000 0.00000 0.00000
|
|
162 19G-4 0.00000 0.00000 0.00000 0.00000 0.00741
|
|
163 20G 0 -0.19131 -0.00114 0.00000 0.00000 0.00000
|
|
164 20G+1 0.00000 0.00000 0.00000 -0.02840 0.00000
|
|
165 20G-1 0.00000 0.00000 -0.12100 0.00000 0.00000
|
|
166 20G+2 -0.08514 -0.04579 0.00000 0.00000 0.00000
|
|
167 20G-2 0.00000 0.00000 0.00000 0.00000 -0.01916
|
|
168 20G+3 0.00000 0.00000 0.00000 0.01569 0.00000
|
|
169 20G-3 0.00000 0.00000 -0.13452 0.00000 0.00000
|
|
170 20G+4 0.01581 0.02251 0.00000 0.00000 0.00000
|
|
171 20G-4 0.00000 0.00000 0.00000 0.00000 0.05033
|
|
172 21H 0 -0.01784 0.00943 0.00000 0.00000 0.00000
|
|
173 21H+1 0.00000 0.00000 0.00000 -0.00341 0.00000
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174 21H-1 0.00000 0.00000 -0.00120 0.00000 0.00000
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175 21H+2 0.00393 0.00478 0.00000 0.00000 0.00000
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176 21H-2 0.00000 0.00000 0.00000 0.00000 -0.00348
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177 21H+3 0.00000 0.00000 0.00000 -0.00047 0.00000
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|
178 21H-3 0.00000 0.00000 0.00969 0.00000 0.00000
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179 21H+4 -0.00551 -0.00481 0.00000 0.00000 0.00000
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|
180 21H-4 0.00000 0.00000 0.00000 0.00000 -0.01922
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181 21H+5 0.00000 0.00000 0.00000 0.00137 0.00000
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182 21H-5 0.00000 0.00000 -0.00821 0.00000 0.00000
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|
183 3 H 1S -0.00810 0.00838 0.01074 0.00000 0.00000
|
|
184 2S 0.07865 0.16284 -0.10082 0.00000 0.00000
|
|
185 3S -1.22674 -1.42550 2.45149 0.00000 0.00000
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|
186 4S -6.11209 -2.86053 11.88233 0.00000 0.00000
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187 5S 0.68731 -2.39744 -2.90074 0.00000 0.00000
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188 6PX 0.00000 0.00000 0.00000 0.00033 -0.00449
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189 6PY 0.00022 -0.00350 -0.00222 0.00000 0.00000
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|
190 6PZ 0.00085 -0.00031 -0.00182 0.00000 0.00000
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|
191 7PX 0.00000 0.00000 0.00000 0.00145 0.02284
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|
192 7PY -0.01689 0.01710 0.03788 0.00000 0.00000
|
|
193 7PZ 0.00522 0.00368 -0.01151 0.00000 0.00000
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|
194 8PX 0.00000 0.00000 0.00000 -0.01693 0.08007
|
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195 8PY 0.50258 0.33041 -0.84632 0.00000 0.00000
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|
196 8PZ -0.20231 -0.21212 0.45525 0.00000 0.00000
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|
197 9PX 0.00000 0.00000 0.00000 -0.14532 0.56779
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198 9PY 1.76934 1.56482 -2.75622 0.00000 0.00000
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199 9PZ -0.87488 -0.61172 1.52167 0.00000 0.00000
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200 10D 0 -0.00257 -0.00234 -0.00067 0.00000 0.00000
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201 10D+1 0.00000 0.00000 0.00000 0.00159 -0.00663
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202 10D-1 -0.00416 -0.00262 0.00496 0.00000 0.00000
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203 10D+2 -0.00276 -0.00242 0.00457 0.00000 0.00000
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|
204 10D-2 0.00000 0.00000 0.00000 0.00107 0.00722
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205 11D 0 0.01982 0.01596 0.00191 0.00000 0.00000
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206 11D+1 0.00000 0.00000 0.00000 -0.00625 0.03653
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207 11D-1 0.04029 0.02826 -0.06726 0.00000 0.00000
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|
208 11D+2 0.03277 0.03047 -0.05078 0.00000 0.00000
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|
209 11D-2 0.00000 0.00000 0.00000 -0.00421 -0.04096
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210 12D 0 0.08971 0.06994 -0.06206 0.00000 0.00000
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211 12D+1 0.00000 0.00000 0.00000 -0.01550 0.07813
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|
212 12D-1 0.18413 0.13855 -0.29362 0.00000 0.00000
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213 12D+2 0.25636 0.13372 -0.27253 0.00000 0.00000
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214 12D-2 0.00000 0.00000 0.00000 0.04506 -0.15344
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215 13F 0 0.00117 -0.00112 -0.00281 0.00000 0.00000
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216 13F+1 0.00000 0.00000 0.00000 0.00025 0.00029
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217 13F-1 0.00040 0.00100 -0.00189 0.00000 0.00000
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218 13F+2 0.00100 0.00040 -0.00251 0.00000 0.00000
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219 13F-2 0.00000 0.00000 0.00000 -0.00102 0.00256
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220 13F+3 0.00000 0.00000 0.00000 0.00033 0.00234
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221 13F-3 0.00005 -0.00200 0.00225 0.00000 0.00000
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222 14F 0 0.02214 0.02333 -0.01009 0.00000 0.00000
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223 14F+1 0.00000 0.00000 0.00000 -0.00122 0.00865
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224 14F-1 -0.01196 -0.01576 -0.00657 0.00000 0.00000
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225 14F+2 0.03048 0.02088 -0.03031 0.00000 0.00000
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226 14F-2 0.00000 0.00000 0.00000 0.00928 -0.05782
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227 14F+3 0.00000 0.00000 0.00000 0.00379 -0.05092
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|
228 14F-3 -0.02768 -0.01474 0.01651 0.00000 0.00000
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|
229 15G 0 -0.00007 -0.00034 -0.00071 0.00000 0.00000
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|
230 15G+1 0.00000 0.00000 0.00000 0.00015 -0.00063
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|
231 15G-1 -0.00208 -0.00147 0.00026 0.00000 0.00000
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232 15G+2 0.00016 -0.00028 -0.00052 0.00000 0.00000
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233 15G-2 0.00000 0.00000 0.00000 -0.00011 -0.00221
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234 15G+3 0.00000 0.00000 0.00000 0.00032 -0.00421
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|
235 15G-3 -0.00207 -0.00175 0.00123 0.00000 0.00000
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236 15G+4 -0.00116 -0.00169 0.00111 0.00000 0.00000
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|
237 15G-4 0.00000 0.00000 0.00000 -0.00054 0.00257
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|
238 4 H 1S -0.00810 0.00838 -0.01074 0.00000 0.00000
|
|
239 2S 0.07865 0.16284 0.10082 0.00000 0.00000
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|
240 3S -1.22674 -1.42550 -2.45149 0.00000 0.00000
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|
241 4S -6.11209 -2.86053 -11.88233 0.00000 0.00000
|
|
242 5S 0.68731 -2.39744 2.90074 0.00000 0.00000
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|
243 6PX 0.00000 0.00000 0.00000 0.00033 0.00449
|
|
244 6PY -0.00022 0.00350 -0.00222 0.00000 0.00000
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|
245 6PZ 0.00085 -0.00031 0.00182 0.00000 0.00000
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|
246 7PX 0.00000 0.00000 0.00000 0.00145 -0.02284
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247 7PY 0.01689 -0.01710 0.03788 0.00000 0.00000
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|
248 7PZ 0.00522 0.00368 0.01151 0.00000 0.00000
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249 8PX 0.00000 0.00000 0.00000 -0.01693 -0.08007
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250 8PY -0.50258 -0.33041 -0.84632 0.00000 0.00000
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|
251 8PZ -0.20231 -0.21212 -0.45525 0.00000 0.00000
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|
252 9PX 0.00000 0.00000 0.00000 -0.14532 -0.56779
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|
253 9PY -1.76934 -1.56482 -2.75622 0.00000 0.00000
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|
254 9PZ -0.87488 -0.61172 -1.52167 0.00000 0.00000
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255 10D 0 -0.00257 -0.00234 0.00067 0.00000 0.00000
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256 10D+1 0.00000 0.00000 0.00000 0.00159 0.00663
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257 10D-1 0.00416 0.00262 0.00496 0.00000 0.00000
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258 10D+2 -0.00276 -0.00242 -0.00457 0.00000 0.00000
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259 10D-2 0.00000 0.00000 0.00000 -0.00107 0.00722
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260 11D 0 0.01982 0.01596 -0.00191 0.00000 0.00000
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|
261 11D+1 0.00000 0.00000 0.00000 -0.00625 -0.03653
|
|
262 11D-1 -0.04029 -0.02826 -0.06726 0.00000 0.00000
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|
263 11D+2 0.03277 0.03047 0.05078 0.00000 0.00000
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|
264 11D-2 0.00000 0.00000 0.00000 0.00421 -0.04096
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265 12D 0 0.08971 0.06994 0.06206 0.00000 0.00000
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|
266 12D+1 0.00000 0.00000 0.00000 -0.01550 -0.07813
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267 12D-1 -0.18413 -0.13855 -0.29362 0.00000 0.00000
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268 12D+2 0.25636 0.13372 0.27253 0.00000 0.00000
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|
269 12D-2 0.00000 0.00000 0.00000 -0.04506 -0.15344
|
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270 13F 0 0.00117 -0.00112 0.00281 0.00000 0.00000
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|
271 13F+1 0.00000 0.00000 0.00000 0.00025 -0.00029
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272 13F-1 -0.00040 -0.00100 -0.00189 0.00000 0.00000
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273 13F+2 0.00100 0.00040 0.00251 0.00000 0.00000
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274 13F-2 0.00000 0.00000 0.00000 0.00102 0.00256
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275 13F+3 0.00000 0.00000 0.00000 0.00033 -0.00234
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276 13F-3 -0.00005 0.00200 0.00225 0.00000 0.00000
|
|
277 14F 0 0.02214 0.02333 0.01009 0.00000 0.00000
|
|
278 14F+1 0.00000 0.00000 0.00000 -0.00122 -0.00865
|
|
279 14F-1 0.01196 0.01576 -0.00657 0.00000 0.00000
|
|
280 14F+2 0.03048 0.02088 0.03031 0.00000 0.00000
|
|
281 14F-2 0.00000 0.00000 0.00000 -0.00928 -0.05782
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282 14F+3 0.00000 0.00000 0.00000 0.00379 0.05092
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|
283 14F-3 0.02768 0.01474 0.01651 0.00000 0.00000
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284 15G 0 -0.00007 -0.00034 0.00071 0.00000 0.00000
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|
285 15G+1 0.00000 0.00000 0.00000 0.00015 0.00063
|
|
286 15G-1 0.00208 0.00147 0.00026 0.00000 0.00000
|
|
287 15G+2 0.00016 -0.00028 0.00052 0.00000 0.00000
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|
288 15G-2 0.00000 0.00000 0.00000 0.00011 -0.00221
|
|
289 15G+3 0.00000 0.00000 0.00000 0.00032 0.00421
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|
290 15G-3 0.00207 0.00175 0.00123 0.00000 0.00000
|
|
291 15G+4 -0.00116 -0.00169 -0.00111 0.00000 0.00000
|
|
292 15G-4 0.00000 0.00000 0.00000 0.00054 0.00257
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|
21 22 23 24 25
|
|
(B2)--V (A1)--V (A1)--V (B2)--V (B1)--V
|
|
Eigenvalues -- 0.49704 0.51643 0.59730 0.61244 0.62429
|
|
1 1 O 1S 0.00000 -0.02702 0.01024 0.00000 0.00000
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2 2S 0.00000 0.05045 -0.01726 0.00000 0.00000
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|
3 3S 0.00000 0.00088 0.00622 0.00000 0.00000
|
|
4 4S 0.00000 0.19678 0.03532 0.00000 0.00000
|
|
5 5S 0.00000 -1.29576 -1.40244 0.00000 0.00000
|
|
6 6S 0.00000 -3.42159 1.38869 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 -0.03208
|
|
8 7PY 0.03295 0.00000 0.00000 -0.03643 0.00000
|
|
9 7PZ 0.00000 -0.03612 0.00214 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 -0.07418
|
|
11 8PY 0.09972 0.00000 0.00000 -0.09343 0.00000
|
|
12 8PZ 0.00000 -0.08652 -0.04962 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00607
|
|
14 9PY 0.03813 0.00000 0.00000 0.02844 0.00000
|
|
15 9PZ 0.00000 0.07519 0.31854 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 -2.04687
|
|
17 10PY -0.86366 0.00000 0.00000 -1.86987 0.00000
|
|
18 10PZ 0.00000 0.80420 0.21817 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 -1.32966
|
|
20 11PY -3.66390 0.00000 0.00000 1.48312 0.00000
|
|
21 11PZ 0.00000 -0.98895 -0.17056 0.00000 0.00000
|
|
22 12D 0 0.00000 -0.00298 0.00316 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00229
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|
24 12D-1 -0.00221 0.00000 0.00000 0.00451 0.00000
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|
25 12D+2 0.00000 0.00023 -0.00256 0.00000 0.00000
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|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 13D 0 0.00000 0.00924 -0.01254 0.00000 0.00000
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|
28 13D+1 0.00000 0.00000 0.00000 0.00000 -0.02564
|
|
29 13D-1 0.00130 0.00000 0.00000 -0.02348 0.00000
|
|
30 13D+2 0.00000 -0.00164 0.00017 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 14D 0 0.00000 -0.11935 -0.03810 0.00000 0.00000
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33 14D+1 0.00000 0.00000 0.00000 0.00000 0.11088
|
|
34 14D-1 -0.01856 0.00000 0.00000 0.06567 0.00000
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|
35 14D+2 0.00000 0.01023 -0.03697 0.00000 0.00000
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|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
37 15D 0 0.00000 0.15964 -0.13793 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 1.07923
|
|
39 15D-1 1.11286 0.00000 0.00000 0.50053 0.00000
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|
40 15D+2 0.00000 -0.08058 -0.14188 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 -0.00238 0.00115 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00136
|
|
44 16F-1 -0.00279 0.00000 0.00000 -0.00142 0.00000
|
|
45 16F+2 0.00000 0.00232 0.00128 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00052
|
|
48 16F-3 -0.00072 0.00000 0.00000 -0.00269 0.00000
|
|
49 17F 0 0.00000 0.01622 0.00395 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 -0.00543
|
|
51 17F-1 0.01551 0.00000 0.00000 0.00859 0.00000
|
|
52 17F+2 0.00000 -0.01175 -0.00634 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 -0.00298
|
|
55 17F-3 0.00385 0.00000 0.00000 0.01124 0.00000
|
|
56 18F 0 0.00000 -0.04425 0.00597 0.00000 0.00000
|
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57 18F+1 0.00000 0.00000 0.00000 0.00000 -0.28889
|
|
58 18F-1 -0.24595 0.00000 0.00000 -0.07812 0.00000
|
|
59 18F+2 0.00000 0.02483 0.05566 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00895
|
|
62 18F-3 -0.00481 0.00000 0.00000 -0.04251 0.00000
|
|
63 19G 0 0.00000 -0.00161 -0.00181 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 -0.00464
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65 19G-1 -0.00351 0.00000 0.00000 0.00082 0.00000
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66 19G+2 0.00000 -0.00050 0.00068 0.00000 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00019
|
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69 19G-3 0.00048 0.00000 0.00000 -0.00103 0.00000
|
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70 19G+4 0.00000 0.00015 0.00052 0.00000 0.00000
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71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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72 20G 0 0.00000 0.00620 0.00442 0.00000 0.00000
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73 20G+1 0.00000 0.00000 0.00000 0.00000 0.04854
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74 20G-1 0.03095 0.00000 0.00000 -0.00030 0.00000
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75 20G+2 0.00000 0.00614 -0.00459 0.00000 0.00000
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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 -0.00110
|
|
78 20G-3 -0.00361 0.00000 0.00000 0.00332 0.00000
|
|
79 20G+4 0.00000 -0.00077 -0.00294 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 -0.00089 0.00041 0.00000 0.00000
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|
82 21H+1 0.00000 0.00000 0.00000 0.00000 -0.00509
|
|
83 21H-1 -0.00275 0.00000 0.00000 -0.00099 0.00000
|
|
84 21H+2 0.00000 -0.00123 0.00112 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00032
|
|
87 21H-3 0.00070 0.00000 0.00000 0.00102 0.00000
|
|
88 21H+4 0.00000 0.00012 0.00047 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00001 0.00000 0.00000 -0.00003 0.00000
|
|
92 2 C 1S 0.00000 0.02387 -0.01620 0.00000 0.00000
|
|
93 2S 0.00000 -0.04663 0.02667 0.00000 0.00000
|
|
94 3S 0.00000 0.03711 0.05039 0.00000 0.00000
|
|
95 4S 0.00000 -1.34239 -2.59732 0.00000 0.00000
|
|
96 5S 0.00000 4.30233 12.88497 0.00000 0.00000
|
|
97 6S 0.00000 2.17570 8.61628 0.00000 0.00000
|
|
98 7PX 0.00000 0.00000 0.00000 0.00000 0.04286
|
|
99 7PY -0.03065 0.00000 0.00000 -0.00376 0.00000
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|
100 7PZ 0.00000 -0.03028 -0.01407 0.00000 0.00000
|
|
101 8PX 0.00000 0.00000 0.00000 0.00000 -0.11566
|
|
102 8PY 0.05739 0.00000 0.00000 0.28693 0.00000
|
|
103 8PZ 0.00000 -0.08803 0.16404 0.00000 0.00000
|
|
104 9PX 0.00000 0.00000 0.00000 0.00000 1.14429
|
|
105 9PY -0.85360 0.00000 0.00000 -2.27360 0.00000
|
|
106 9PZ 0.00000 -0.28474 -1.36075 0.00000 0.00000
|
|
107 10PX 0.00000 0.00000 0.00000 0.00000 2.18007
|
|
108 10PY -4.07584 0.00000 0.00000 -9.80970 0.00000
|
|
109 10PZ 0.00000 0.59737 -5.83664 0.00000 0.00000
|
|
110 11PX 0.00000 0.00000 0.00000 0.00000 0.73865
|
|
111 11PY 4.31327 0.00000 0.00000 -4.05010 0.00000
|
|
112 11PZ 0.00000 1.78419 -1.43914 0.00000 0.00000
|
|
113 12D 0 0.00000 0.00266 0.00086 0.00000 0.00000
|
|
114 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00423
|
|
115 12D-1 0.00093 0.00000 0.00000 -0.00363 0.00000
|
|
116 12D+2 0.00000 -0.00335 0.00273 0.00000 0.00000
|
|
117 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 13D 0 0.00000 0.02543 -0.02738 0.00000 0.00000
|
|
119 13D+1 0.00000 0.00000 0.00000 0.00000 0.02689
|
|
120 13D-1 -0.03152 0.00000 0.00000 0.00606 0.00000
|
|
121 13D+2 0.00000 0.05305 0.01466 0.00000 0.00000
|
|
122 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 14D 0 0.00000 0.04762 0.22219 0.00000 0.00000
|
|
124 14D+1 0.00000 0.00000 0.00000 0.00000 0.30311
|
|
125 14D-1 1.31311 0.00000 0.00000 0.98558 0.00000
|
|
126 14D+2 0.00000 -0.74436 -1.41402 0.00000 0.00000
|
|
127 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 15D 0 0.00000 1.87992 -0.45497 0.00000 0.00000
|
|
129 15D+1 0.00000 0.00000 0.00000 0.00000 1.83218
|
|
130 15D-1 3.78220 0.00000 0.00000 3.55838 0.00000
|
|
131 15D+2 0.00000 -0.42106 -3.70474 0.00000 0.00000
|
|
132 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 16F 0 0.00000 -0.00831 -0.02694 0.00000 0.00000
|
|
134 16F+1 0.00000 0.00000 0.00000 0.00000 -0.01349
|
|
135 16F-1 0.00012 0.00000 0.00000 -0.00946 0.00000
|
|
136 16F+2 0.00000 -0.01471 -0.02544 0.00000 0.00000
|
|
137 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
138 16F+3 0.00000 0.00000 0.00000 0.00000 0.00823
|
|
139 16F-3 -0.00689 0.00000 0.00000 -0.01379 0.00000
|
|
140 17F 0 0.00000 0.10935 0.23104 0.00000 0.00000
|
|
141 17F+1 0.00000 0.00000 0.00000 0.00000 0.13127
|
|
142 17F-1 0.02107 0.00000 0.00000 0.09233 0.00000
|
|
143 17F+2 0.00000 0.11777 0.28169 0.00000 0.00000
|
|
144 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
145 17F+3 0.00000 0.00000 0.00000 0.00000 -0.08265
|
|
146 17F-3 0.07440 0.00000 0.00000 0.17808 0.00000
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|
147 18F 0 0.00000 0.73840 0.96738 0.00000 0.00000
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148 18F+1 0.00000 0.00000 0.00000 0.00000 0.63800
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149 18F-1 0.39134 0.00000 0.00000 1.41452 0.00000
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150 18F+2 0.00000 0.45366 1.27811 0.00000 0.00000
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151 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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152 18F+3 0.00000 0.00000 0.00000 0.00000 -0.16642
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153 18F-3 0.26843 0.00000 0.00000 0.90482 0.00000
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154 19G 0 0.00000 0.00391 -0.00277 0.00000 0.00000
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|
155 19G+1 0.00000 0.00000 0.00000 0.00000 -0.00050
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|
156 19G-1 0.00413 0.00000 0.00000 -0.00419 0.00000
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157 19G+2 0.00000 0.00561 -0.00544 0.00000 0.00000
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158 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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159 19G+3 0.00000 0.00000 0.00000 0.00000 0.00733
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160 19G-3 0.00120 0.00000 0.00000 -0.00290 0.00000
|
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161 19G+4 0.00000 0.00266 -0.00320 0.00000 0.00000
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162 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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163 20G 0 0.00000 0.00925 -0.04963 0.00000 0.00000
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164 20G+1 0.00000 0.00000 0.00000 0.00000 0.15152
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165 20G-1 -0.00632 0.00000 0.00000 -0.17959 0.00000
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166 20G+2 0.00000 -0.03679 -0.11361 0.00000 0.00000
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167 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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168 20G+3 0.00000 0.00000 0.00000 0.00000 0.05924
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169 20G-3 -0.09999 0.00000 0.00000 -0.14540 0.00000
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170 20G+4 0.00000 0.05092 0.12528 0.00000 0.00000
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171 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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172 21H 0 0.00000 -0.00261 0.01177 0.00000 0.00000
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173 21H+1 0.00000 0.00000 0.00000 0.00000 0.01691
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|
174 21H-1 0.01743 0.00000 0.00000 0.01002 0.00000
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175 21H+2 0.00000 -0.01610 0.00014 0.00000 0.00000
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176 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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177 21H+3 0.00000 0.00000 0.00000 0.00000 -0.00918
|
|
178 21H-3 0.00631 0.00000 0.00000 -0.00474 0.00000
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|
179 21H+4 0.00000 -0.01036 -0.02087 0.00000 0.00000
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180 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
181 21H+5 0.00000 0.00000 0.00000 0.00000 0.00823
|
|
182 21H-5 -0.00450 0.00000 0.00000 -0.01821 0.00000
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|
183 3 H 1S -0.00548 0.00108 0.00950 -0.00723 0.00000
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|
184 2S -0.08415 0.03164 0.13856 -0.14241 0.00000
|
|
185 3S 1.53590 -1.61063 -3.88810 2.05369 0.00000
|
|
186 4S 5.58765 -0.74315 -8.66934 10.45101 0.00000
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|
187 5S -3.81261 0.25395 -0.43123 1.59643 0.00000
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|
188 6PX 0.00000 0.00000 0.00000 0.00000 0.00540
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|
189 6PY 0.00374 0.00069 -0.00075 0.00756 0.00000
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|
190 6PZ -0.00029 0.00280 -0.00237 0.00653 0.00000
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|
191 7PX 0.00000 0.00000 0.00000 0.00000 -0.02610
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|
192 7PY -0.00974 -0.00986 -0.01637 -0.03103 0.00000
|
|
193 7PZ -0.00367 -0.01717 0.03035 -0.04801 0.00000
|
|
194 8PX 0.00000 0.00000 0.00000 0.00000 -0.02862
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|
195 8PY -0.37029 0.41743 1.10675 -0.33741 0.00000
|
|
196 8PZ 0.34754 -0.30220 -0.75622 0.89218 0.00000
|
|
197 9PX 0.00000 0.00000 0.00000 0.00000 -0.85223
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|
198 9PY -1.35113 0.18334 1.69107 -1.40777 0.00000
|
|
199 9PZ 0.52241 -0.47075 -1.14243 3.16334 0.00000
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200 10D 0 -0.00467 0.00420 -0.00067 -0.00227 0.00000
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201 10D+1 0.00000 0.00000 0.00000 0.00000 0.00421
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|
202 10D-1 0.00116 -0.00358 -0.00629 0.00726 0.00000
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|
203 10D+2 0.00377 0.00125 -0.00887 0.00272 0.00000
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|
204 10D-2 0.00000 0.00000 0.00000 0.00000 -0.00368
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|
205 11D 0 0.02096 -0.02274 0.01060 0.01246 0.00000
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|
206 11D+1 0.00000 0.00000 0.00000 0.00000 -0.02061
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|
207 11D-1 -0.03605 0.05048 0.10169 -0.08040 0.00000
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|
208 11D+2 -0.04072 0.01741 0.10162 -0.04090 0.00000
|
|
209 11D-2 0.00000 0.00000 0.00000 0.00000 0.02079
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|
210 12D 0 -0.09280 -0.01757 0.06147 0.52243 0.00000
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|
211 12D+1 0.00000 0.00000 0.00000 0.00000 -0.08912
|
|
212 12D-1 -0.14157 0.11655 0.18756 -0.49288 0.00000
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|
213 12D+2 -0.05329 -0.03382 0.05886 0.11354 0.00000
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214 12D-2 0.00000 0.00000 0.00000 0.00000 0.20550
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215 13F 0 0.00029 0.00033 0.00165 -0.00255 0.00000
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216 13F+1 0.00000 0.00000 0.00000 0.00000 0.00198
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|
217 13F-1 -0.00164 0.00001 0.00357 0.00372 0.00000
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|
218 13F+2 -0.00253 0.00249 0.01046 -0.00516 0.00000
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|
219 13F-2 0.00000 0.00000 0.00000 0.00000 -0.00163
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|
220 13F+3 0.00000 0.00000 0.00000 0.00000 -0.00494
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|
221 13F-3 0.00163 -0.00445 -0.00635 0.00219 0.00000
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|
222 14F 0 -0.01738 0.00169 0.01667 0.00914 0.00000
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223 14F+1 0.00000 0.00000 0.00000 0.00000 -0.01334
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|
224 14F-1 0.00457 0.03248 -0.01348 -0.11011 0.00000
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|
225 14F+2 -0.00439 0.00339 -0.00834 -0.01784 0.00000
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|
226 14F-2 0.00000 0.00000 0.00000 0.00000 0.04682
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|
227 14F+3 0.00000 0.00000 0.00000 0.00000 0.05877
|
|
228 14F-3 0.00243 0.02932 0.00019 -0.01977 0.00000
|
|
229 15G 0 -0.00088 0.00124 -0.00094 -0.00349 0.00000
|
|
230 15G+1 0.00000 0.00000 0.00000 0.00000 0.00102
|
|
231 15G-1 0.00114 0.00174 -0.00067 -0.00382 0.00000
|
|
232 15G+2 0.00012 0.00195 -0.00044 -0.00472 0.00000
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|
233 15G-2 0.00000 0.00000 0.00000 0.00000 0.00128
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|
234 15G+3 0.00000 0.00000 0.00000 0.00000 0.00417
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|
235 15G-3 -0.00018 0.00091 -0.00015 0.00021 0.00000
|
|
236 15G+4 -0.00017 0.00148 -0.00041 -0.00096 0.00000
|
|
237 15G-4 0.00000 0.00000 0.00000 0.00000 -0.00266
|
|
238 4 H 1S 0.00548 0.00108 0.00950 0.00723 0.00000
|
|
239 2S 0.08415 0.03164 0.13856 0.14241 0.00000
|
|
240 3S -1.53590 -1.61063 -3.88810 -2.05369 0.00000
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|
241 4S -5.58765 -0.74315 -8.66934 -10.45101 0.00000
|
|
242 5S 3.81261 0.25395 -0.43123 -1.59643 0.00000
|
|
243 6PX 0.00000 0.00000 0.00000 0.00000 0.00540
|
|
244 6PY 0.00374 -0.00069 0.00075 0.00756 0.00000
|
|
245 6PZ 0.00029 0.00280 -0.00237 -0.00653 0.00000
|
|
246 7PX 0.00000 0.00000 0.00000 0.00000 -0.02610
|
|
247 7PY -0.00974 0.00986 0.01637 -0.03103 0.00000
|
|
248 7PZ 0.00367 -0.01717 0.03035 0.04801 0.00000
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249 8PX 0.00000 0.00000 0.00000 0.00000 -0.02862
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250 8PY -0.37029 -0.41743 -1.10675 -0.33741 0.00000
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|
251 8PZ -0.34754 -0.30220 -0.75622 -0.89218 0.00000
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|
252 9PX 0.00000 0.00000 0.00000 0.00000 -0.85223
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|
253 9PY -1.35113 -0.18334 -1.69107 -1.40777 0.00000
|
|
254 9PZ -0.52241 -0.47075 -1.14243 -3.16334 0.00000
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|
255 10D 0 0.00467 0.00420 -0.00067 0.00227 0.00000
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|
256 10D+1 0.00000 0.00000 0.00000 0.00000 0.00421
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|
257 10D-1 0.00116 0.00358 0.00629 0.00726 0.00000
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|
258 10D+2 -0.00377 0.00125 -0.00887 -0.00272 0.00000
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|
259 10D-2 0.00000 0.00000 0.00000 0.00000 0.00368
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|
260 11D 0 -0.02096 -0.02274 0.01060 -0.01246 0.00000
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|
261 11D+1 0.00000 0.00000 0.00000 0.00000 -0.02061
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|
262 11D-1 -0.03605 -0.05048 -0.10169 -0.08040 0.00000
|
|
263 11D+2 0.04072 0.01741 0.10162 0.04090 0.00000
|
|
264 11D-2 0.00000 0.00000 0.00000 0.00000 -0.02079
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|
265 12D 0 0.09280 -0.01757 0.06147 -0.52243 0.00000
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|
266 12D+1 0.00000 0.00000 0.00000 0.00000 -0.08912
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|
267 12D-1 -0.14157 -0.11655 -0.18756 -0.49288 0.00000
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|
268 12D+2 0.05329 -0.03382 0.05886 -0.11354 0.00000
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|
269 12D-2 0.00000 0.00000 0.00000 0.00000 -0.20550
|
|
270 13F 0 -0.00029 0.00033 0.00165 0.00255 0.00000
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|
271 13F+1 0.00000 0.00000 0.00000 0.00000 0.00198
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|
272 13F-1 -0.00164 -0.00001 -0.00357 0.00372 0.00000
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|
273 13F+2 0.00253 0.00249 0.01046 0.00516 0.00000
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|
274 13F-2 0.00000 0.00000 0.00000 0.00000 0.00163
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|
275 13F+3 0.00000 0.00000 0.00000 0.00000 -0.00494
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|
276 13F-3 0.00163 0.00445 0.00635 0.00219 0.00000
|
|
277 14F 0 0.01738 0.00169 0.01667 -0.00914 0.00000
|
|
278 14F+1 0.00000 0.00000 0.00000 0.00000 -0.01334
|
|
279 14F-1 0.00457 -0.03248 0.01348 -0.11011 0.00000
|
|
280 14F+2 0.00439 0.00339 -0.00834 0.01784 0.00000
|
|
281 14F-2 0.00000 0.00000 0.00000 0.00000 -0.04682
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|
282 14F+3 0.00000 0.00000 0.00000 0.00000 0.05877
|
|
283 14F-3 0.00243 -0.02932 -0.00019 -0.01977 0.00000
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|
284 15G 0 0.00088 0.00124 -0.00094 0.00349 0.00000
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|
285 15G+1 0.00000 0.00000 0.00000 0.00000 0.00102
|
|
286 15G-1 0.00114 -0.00174 0.00067 -0.00382 0.00000
|
|
287 15G+2 -0.00012 0.00195 -0.00044 0.00472 0.00000
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|
288 15G-2 0.00000 0.00000 0.00000 0.00000 -0.00128
|
|
289 15G+3 0.00000 0.00000 0.00000 0.00000 0.00417
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|
290 15G-3 -0.00018 -0.00091 0.00015 0.00021 0.00000
|
|
291 15G+4 0.00017 0.00148 -0.00041 0.00096 0.00000
|
|
292 15G-4 0.00000 0.00000 0.00000 0.00000 0.00266
|
|
26 27 28 29 30
|
|
(A2)--V (B1)--V (A1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 0.70791 0.72701 0.72916 0.76887 0.78342
|
|
1 1 O 1S 0.00000 0.00000 -0.04794 0.00000 0.02324
|
|
2 2S 0.00000 0.00000 0.08333 0.00000 -0.04760
|
|
3 3S 0.00000 0.00000 -0.03815 0.00000 -0.00074
|
|
4 4S 0.00000 0.00000 0.43760 0.00000 -0.48752
|
|
5 5S 0.00000 0.00000 1.98679 0.00000 2.79940
|
|
6 6S 0.00000 0.00000 -7.52980 0.00000 13.63968
|
|
7 7PX 0.00000 -0.01384 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 -0.04049 0.00000
|
|
9 7PZ 0.00000 0.00000 -0.01574 0.00000 -0.02821
|
|
10 8PX 0.00000 -0.03757 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 -0.11363 0.00000
|
|
12 8PZ 0.00000 0.00000 -0.00916 0.00000 0.03417
|
|
13 9PX 0.00000 0.03805 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.02571 0.00000
|
|
15 9PZ 0.00000 0.00000 -0.48525 0.00000 -0.60437
|
|
16 10PX 0.00000 -1.80523 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 -0.38501 0.00000
|
|
18 10PZ 0.00000 0.00000 4.02447 0.00000 -4.81856
|
|
19 11PX 0.00000 -0.58479 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 -0.40275 0.00000
|
|
21 11PZ 0.00000 0.00000 1.44885 0.00000 -2.36509
|
|
22 12D 0 0.00000 0.00000 -0.01007 0.00000 0.00662
|
|
23 12D+1 0.00000 0.00344 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 -0.00008 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00003 0.00000 -0.00258
|
|
26 12D-2 0.00048 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.05775 0.00000 -0.04378
|
|
28 13D+1 0.00000 -0.02142 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 -0.00999 0.00000
|
|
30 13D+2 0.00000 0.00000 -0.00070 0.00000 0.01619
|
|
31 13D-2 -0.01539 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 -0.15731 0.00000 0.41537
|
|
33 14D+1 0.00000 0.12850 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.01740 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00271 0.00000 -0.05038
|
|
36 14D-2 0.00981 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 -1.96107 0.00000 1.23445
|
|
38 15D+1 0.00000 0.90923 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00288 0.00000
|
|
40 15D+2 0.00000 0.00000 0.13323 0.00000 0.43650
|
|
41 15D-2 -0.24198 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00288 0.00000 0.00070
|
|
43 16F+1 0.00000 0.00158 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 -0.00018 0.00000
|
|
45 16F+2 0.00000 0.00000 -0.00155 0.00000 -0.00332
|
|
46 16F-2 0.00195 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 -0.00357 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00083 0.00000
|
|
49 17F 0 0.00000 0.00000 -0.02577 0.00000 -0.01881
|
|
50 17F+1 0.00000 -0.01016 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00145 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00808 0.00000 0.01706
|
|
53 17F-2 -0.00912 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.01545 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 -0.00504 0.00000
|
|
56 18F 0 0.00000 0.00000 0.44599 0.00000 -0.26402
|
|
57 18F+1 0.00000 -0.23913 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 -0.08189 0.00000
|
|
59 18F+2 0.00000 0.00000 -0.05982 0.00000 -0.11626
|
|
60 18F-2 0.04545 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 -0.04600 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.03198 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00469 0.00000 0.00063
|
|
64 19G+1 0.00000 -0.00283 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 -0.00133 0.00000
|
|
66 19G+2 0.00000 0.00000 -0.00154 0.00000 -0.00270
|
|
67 19G-2 0.00054 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 -0.00021 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00203 0.00000
|
|
70 19G+4 0.00000 0.00000 -0.00009 0.00000 -0.00028
|
|
71 19G-4 0.00061 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 -0.04623 0.00000 0.01713
|
|
73 20G+1 0.00000 0.03725 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00784 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00670 0.00000 0.01527
|
|
76 20G-2 -0.00116 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 -0.00089 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 -0.01181 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00053 0.00000 0.00113
|
|
80 20G-4 -0.00365 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00638 0.00000 -0.00137
|
|
82 21H+1 0.00000 -0.00350 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00104 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00141 0.00000 -0.00048
|
|
85 21H-2 0.00005 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00076 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00034 0.00000
|
|
88 21H+4 0.00000 0.00000 -0.00007 0.00000 0.00009
|
|
89 21H-4 0.00053 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00004 0.00000
|
|
92 2 C 1S 0.00000 0.00000 -0.00213 0.00000 -0.00498
|
|
93 2S 0.00000 0.00000 -0.05050 0.00000 -0.02250
|
|
94 3S 0.00000 0.00000 -0.31351 0.00000 -0.21577
|
|
95 4S 0.00000 0.00000 0.57440 0.00000 0.58892
|
|
96 5S 0.00000 0.00000 15.52791 0.00000 6.34561
|
|
97 6S 0.00000 0.00000 10.21332 0.00000 1.28593
|
|
98 7PX 0.00000 -0.02406 0.00000 0.00000 0.00000
|
|
99 7PY 0.00000 0.00000 0.00000 0.03762 0.00000
|
|
100 7PZ 0.00000 0.00000 -0.02072 0.00000 -0.00038
|
|
101 8PX 0.00000 0.04282 0.00000 0.00000 0.00000
|
|
102 8PY 0.00000 0.00000 0.00000 0.49269 0.00000
|
|
103 8PZ 0.00000 0.00000 0.06835 0.00000 0.33974
|
|
104 9PX 0.00000 -0.59172 0.00000 0.00000 0.00000
|
|
105 9PY 0.00000 0.00000 0.00000 -5.15766 0.00000
|
|
106 9PZ 0.00000 0.00000 1.27408 0.00000 -4.93847
|
|
107 10PX 0.00000 -1.53004 0.00000 0.00000 0.00000
|
|
108 10PY 0.00000 0.00000 0.00000 -15.19211 0.00000
|
|
109 10PZ 0.00000 0.00000 -5.78487 0.00000 -10.14604
|
|
110 11PX 0.00000 -0.23744 0.00000 0.00000 0.00000
|
|
111 11PY 0.00000 0.00000 0.00000 0.31620 0.00000
|
|
112 11PZ 0.00000 0.00000 -0.36225 0.00000 -0.83287
|
|
113 12D 0 0.00000 0.00000 -0.01037 0.00000 0.00677
|
|
114 12D+1 0.00000 -0.00074 0.00000 0.00000 0.00000
|
|
115 12D-1 0.00000 0.00000 0.00000 -0.01677 0.00000
|
|
116 12D+2 0.00000 0.00000 0.00403 0.00000 0.01766
|
|
117 12D-2 0.00143 0.00000 0.00000 0.00000 0.00000
|
|
118 13D 0 0.00000 0.00000 0.09939 0.00000 0.03534
|
|
119 13D+1 0.00000 -0.03658 0.00000 0.00000 0.00000
|
|
120 13D-1 0.00000 0.00000 0.00000 0.03343 0.00000
|
|
121 13D+2 0.00000 0.00000 -0.05734 0.00000 -0.09650
|
|
122 13D-2 0.02150 0.00000 0.00000 0.00000 0.00000
|
|
123 14D 0 0.00000 0.00000 1.13015 0.00000 -2.32901
|
|
124 14D+1 0.00000 1.14836 0.00000 0.00000 0.00000
|
|
125 14D-1 0.00000 0.00000 0.00000 3.61592 0.00000
|
|
126 14D+2 0.00000 0.00000 -0.19414 0.00000 -1.65445
|
|
127 14D-2 -1.02483 0.00000 0.00000 0.00000 0.00000
|
|
128 15D 0 0.00000 0.00000 0.09625 0.00000 -4.24325
|
|
129 15D+1 0.00000 2.89476 0.00000 0.00000 0.00000
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|
130 15D-1 0.00000 0.00000 0.00000 6.38947 0.00000
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|
131 15D+2 0.00000 0.00000 -1.11294 0.00000 -2.62394
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132 15D-2 -2.72035 0.00000 0.00000 0.00000 0.00000
|
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133 16F 0 0.00000 0.00000 0.01175 0.00000 0.00843
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134 16F+1 0.00000 -0.00811 0.00000 0.00000 0.00000
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135 16F-1 0.00000 0.00000 0.00000 0.01537 0.00000
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136 16F+2 0.00000 0.00000 -0.00274 0.00000 -0.00784
|
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137 16F-2 -0.01562 0.00000 0.00000 0.00000 0.00000
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|
138 16F+3 0.00000 -0.01683 0.00000 0.00000 0.00000
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139 16F-3 0.00000 0.00000 0.00000 -0.01155 0.00000
|
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140 17F 0 0.00000 0.00000 0.10982 0.00000 -0.03918
|
|
141 17F+1 0.00000 0.07101 0.00000 0.00000 0.00000
|
|
142 17F-1 0.00000 0.00000 0.00000 -0.25761 0.00000
|
|
143 17F+2 0.00000 0.00000 0.10169 0.00000 0.28083
|
|
144 17F-2 0.16517 0.00000 0.00000 0.00000 0.00000
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|
145 17F+3 0.00000 0.16581 0.00000 0.00000 0.00000
|
|
146 17F-3 0.00000 0.00000 0.00000 0.24196 0.00000
|
|
147 18F 0 0.00000 0.00000 -0.88914 0.00000 -0.43705
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|
148 18F+1 0.00000 0.44687 0.00000 0.00000 0.00000
|
|
149 18F-1 0.00000 0.00000 0.00000 -1.52100 0.00000
|
|
150 18F+2 0.00000 0.00000 -0.17391 0.00000 -0.07170
|
|
151 18F-2 1.01915 0.00000 0.00000 0.00000 0.00000
|
|
152 18F+3 0.00000 0.77817 0.00000 0.00000 0.00000
|
|
153 18F-3 0.00000 0.00000 0.00000 0.28470 0.00000
|
|
154 19G 0 0.00000 0.00000 0.01405 0.00000 -0.01860
|
|
155 19G+1 0.00000 -0.00288 0.00000 0.00000 0.00000
|
|
156 19G-1 0.00000 0.00000 0.00000 -0.01130 0.00000
|
|
157 19G+2 0.00000 0.00000 -0.00421 0.00000 -0.00355
|
|
158 19G-2 0.00135 0.00000 0.00000 0.00000 0.00000
|
|
159 19G+3 0.00000 0.00335 0.00000 0.00000 0.00000
|
|
160 19G-3 0.00000 0.00000 0.00000 -0.01471 0.00000
|
|
161 19G+4 0.00000 0.00000 0.00222 0.00000 0.01185
|
|
162 19G-4 -0.00719 0.00000 0.00000 0.00000 0.00000
|
|
163 20G 0 0.00000 0.00000 -0.12208 0.00000 -0.14020
|
|
164 20G+1 0.00000 0.09380 0.00000 0.00000 0.00000
|
|
165 20G-1 0.00000 0.00000 0.00000 0.05450 0.00000
|
|
166 20G+2 0.00000 0.00000 -0.09511 0.00000 -0.00302
|
|
167 20G-2 -0.09136 0.00000 0.00000 0.00000 0.00000
|
|
168 20G+3 0.00000 -0.21846 0.00000 0.00000 0.00000
|
|
169 20G-3 0.00000 0.00000 0.00000 -0.21907 0.00000
|
|
170 20G+4 0.00000 0.00000 -0.02187 0.00000 0.06660
|
|
171 20G-4 0.19167 0.00000 0.00000 0.00000 0.00000
|
|
172 21H 0 0.00000 0.00000 0.00153 0.00000 -0.02856
|
|
173 21H+1 0.00000 0.02482 0.00000 0.00000 0.00000
|
|
174 21H-1 0.00000 0.00000 0.00000 0.01900 0.00000
|
|
175 21H+2 0.00000 0.00000 0.01487 0.00000 -0.01637
|
|
176 21H-2 -0.00273 0.00000 0.00000 0.00000 0.00000
|
|
177 21H+3 0.00000 0.01818 0.00000 0.00000 0.00000
|
|
178 21H-3 0.00000 0.00000 0.00000 0.02947 0.00000
|
|
179 21H+4 0.00000 0.00000 0.00180 0.00000 -0.00569
|
|
180 21H-4 -0.03317 0.00000 0.00000 0.00000 0.00000
|
|
181 21H+5 0.00000 -0.01931 0.00000 0.00000 0.00000
|
|
182 21H-5 0.00000 0.00000 0.00000 -0.00326 0.00000
|
|
183 3 H 1S 0.00000 0.00000 0.01408 -0.01529 0.01294
|
|
184 2S 0.00000 0.00000 0.14664 -0.43273 0.29335
|
|
185 3S 0.00000 0.00000 0.22849 4.74118 -1.55975
|
|
186 4S 0.00000 0.00000 -10.31869 18.00407 -10.99741
|
|
187 5S 0.00000 0.00000 -0.22517 -1.99734 0.39464
|
|
188 6PX 0.00077 -0.00310 0.00000 0.00000 0.00000
|
|
189 6PY 0.00000 0.00000 0.00551 -0.00806 0.00766
|
|
190 6PZ 0.00000 0.00000 -0.00294 -0.00315 -0.00338
|
|
191 7PX -0.01969 0.00283 0.00000 0.00000 0.00000
|
|
192 7PY 0.00000 0.00000 -0.04337 0.09496 -0.07100
|
|
193 7PZ 0.00000 0.00000 0.01494 0.00235 0.04657
|
|
194 8PX 0.37686 0.26017 0.00000 0.00000 0.00000
|
|
195 8PY 0.00000 0.00000 0.35429 -1.99769 0.93099
|
|
196 8PZ 0.00000 0.00000 -0.00805 0.71639 -0.66865
|
|
197 9PX 2.78801 2.64879 0.00000 0.00000 0.00000
|
|
198 9PY 0.00000 0.00000 3.85332 -6.53742 2.82960
|
|
199 9PZ 0.00000 0.00000 -1.02480 1.79410 -4.32723
|
|
200 10D 0 0.00000 0.00000 -0.00537 -0.00100 -0.00305
|
|
201 10D+1 -0.00196 0.00173 0.00000 0.00000 0.00000
|
|
202 10D-1 0.00000 0.00000 -0.00133 0.00967 -0.00482
|
|
203 10D+2 0.00000 0.00000 0.00561 0.01453 -0.00773
|
|
204 10D-2 -0.00108 0.00247 0.00000 0.00000 0.00000
|
|
205 11D 0 0.00000 0.00000 0.03359 -0.00230 0.02129
|
|
206 11D+1 0.01701 0.00060 0.00000 0.00000 0.00000
|
|
207 11D-1 0.00000 0.00000 0.00952 -0.12364 0.05190
|
|
208 11D+2 0.00000 0.00000 -0.02421 -0.13409 0.06172
|
|
209 11D-2 -0.00883 -0.02352 0.00000 0.00000 0.00000
|
|
210 12D 0 0.00000 0.00000 0.20688 -0.64970 -0.36293
|
|
211 12D+1 0.40041 0.44790 0.00000 0.00000 0.00000
|
|
212 12D-1 0.00000 0.00000 0.10582 -0.55734 0.98348
|
|
213 12D+2 0.00000 0.00000 0.63554 -0.90323 0.32961
|
|
214 12D-2 -0.71099 -0.58573 0.00000 0.00000 0.00000
|
|
215 13F 0 0.00000 0.00000 0.00450 -0.00014 0.00333
|
|
216 13F+1 0.00244 -0.00204 0.00000 0.00000 0.00000
|
|
217 13F-1 0.00000 0.00000 0.00334 -0.00738 -0.00700
|
|
218 13F+2 0.00000 0.00000 0.00302 -0.00290 -0.00355
|
|
219 13F-2 0.00601 0.00577 0.00000 0.00000 0.00000
|
|
220 13F+3 0.00369 0.00439 0.00000 0.00000 0.00000
|
|
221 13F-3 0.00000 0.00000 0.00641 0.00232 -0.00223
|
|
222 14F 0 0.00000 0.00000 0.00958 -0.07410 0.02642
|
|
223 14F+1 0.00554 0.02141 0.00000 0.00000 0.00000
|
|
224 14F-1 0.00000 0.00000 -0.05658 0.07739 0.12265
|
|
225 14F+2 0.00000 0.00000 0.02013 -0.08644 0.12325
|
|
226 14F-2 -0.11840 -0.11234 0.00000 0.00000 0.00000
|
|
227 14F+3 -0.10401 -0.10546 0.00000 0.00000 0.00000
|
|
228 14F-3 0.00000 0.00000 -0.08215 0.09564 -0.02019
|
|
229 15G 0 0.00000 0.00000 0.00002 -0.00007 0.00503
|
|
230 15G+1 -0.00044 -0.00166 0.00000 0.00000 0.00000
|
|
231 15G-1 0.00000 0.00000 -0.00425 0.00539 -0.00062
|
|
232 15G+2 0.00000 0.00000 -0.00074 0.00152 0.00778
|
|
233 15G-2 -0.00336 -0.00284 0.00000 0.00000 0.00000
|
|
234 15G+3 -0.00756 -0.00707 0.00000 0.00000 0.00000
|
|
235 15G-3 0.00000 0.00000 -0.00397 0.00532 -0.00578
|
|
236 15G+4 0.00000 0.00000 -0.00305 0.00486 -0.00038
|
|
237 15G-4 0.00553 0.00592 0.00000 0.00000 0.00000
|
|
238 4 H 1S 0.00000 0.00000 0.01408 0.01529 0.01294
|
|
239 2S 0.00000 0.00000 0.14664 0.43273 0.29335
|
|
240 3S 0.00000 0.00000 0.22849 -4.74118 -1.55975
|
|
241 4S 0.00000 0.00000 -10.31869 -18.00407 -10.99741
|
|
242 5S 0.00000 0.00000 -0.22517 1.99734 0.39464
|
|
243 6PX -0.00077 -0.00310 0.00000 0.00000 0.00000
|
|
244 6PY 0.00000 0.00000 -0.00551 -0.00806 -0.00766
|
|
245 6PZ 0.00000 0.00000 -0.00294 0.00315 -0.00338
|
|
246 7PX 0.01969 0.00283 0.00000 0.00000 0.00000
|
|
247 7PY 0.00000 0.00000 0.04337 0.09496 0.07100
|
|
248 7PZ 0.00000 0.00000 0.01494 -0.00235 0.04657
|
|
249 8PX -0.37686 0.26017 0.00000 0.00000 0.00000
|
|
250 8PY 0.00000 0.00000 -0.35429 -1.99769 -0.93099
|
|
251 8PZ 0.00000 0.00000 -0.00805 -0.71639 -0.66865
|
|
252 9PX -2.78801 2.64879 0.00000 0.00000 0.00000
|
|
253 9PY 0.00000 0.00000 -3.85332 -6.53742 -2.82960
|
|
254 9PZ 0.00000 0.00000 -1.02480 -1.79410 -4.32723
|
|
255 10D 0 0.00000 0.00000 -0.00537 0.00100 -0.00305
|
|
256 10D+1 0.00196 0.00173 0.00000 0.00000 0.00000
|
|
257 10D-1 0.00000 0.00000 0.00133 0.00967 0.00482
|
|
258 10D+2 0.00000 0.00000 0.00561 -0.01453 -0.00773
|
|
259 10D-2 -0.00108 -0.00247 0.00000 0.00000 0.00000
|
|
260 11D 0 0.00000 0.00000 0.03359 0.00230 0.02129
|
|
261 11D+1 -0.01701 0.00060 0.00000 0.00000 0.00000
|
|
262 11D-1 0.00000 0.00000 -0.00952 -0.12364 -0.05190
|
|
263 11D+2 0.00000 0.00000 -0.02421 0.13409 0.06172
|
|
264 11D-2 -0.00883 0.02352 0.00000 0.00000 0.00000
|
|
265 12D 0 0.00000 0.00000 0.20688 0.64970 -0.36293
|
|
266 12D+1 -0.40041 0.44790 0.00000 0.00000 0.00000
|
|
267 12D-1 0.00000 0.00000 -0.10582 -0.55734 -0.98348
|
|
268 12D+2 0.00000 0.00000 0.63554 0.90323 0.32961
|
|
269 12D-2 -0.71099 0.58573 0.00000 0.00000 0.00000
|
|
270 13F 0 0.00000 0.00000 0.00450 0.00014 0.00333
|
|
271 13F+1 -0.00244 -0.00204 0.00000 0.00000 0.00000
|
|
272 13F-1 0.00000 0.00000 -0.00334 -0.00738 0.00700
|
|
273 13F+2 0.00000 0.00000 0.00302 0.00290 -0.00355
|
|
274 13F-2 0.00601 -0.00577 0.00000 0.00000 0.00000
|
|
275 13F+3 -0.00369 0.00439 0.00000 0.00000 0.00000
|
|
276 13F-3 0.00000 0.00000 -0.00641 0.00232 0.00223
|
|
277 14F 0 0.00000 0.00000 0.00958 0.07410 0.02642
|
|
278 14F+1 -0.00554 0.02141 0.00000 0.00000 0.00000
|
|
279 14F-1 0.00000 0.00000 0.05658 0.07739 -0.12265
|
|
280 14F+2 0.00000 0.00000 0.02013 0.08644 0.12325
|
|
281 14F-2 -0.11840 0.11234 0.00000 0.00000 0.00000
|
|
282 14F+3 0.10401 -0.10546 0.00000 0.00000 0.00000
|
|
283 14F-3 0.00000 0.00000 0.08215 0.09564 0.02019
|
|
284 15G 0 0.00000 0.00000 0.00002 0.00007 0.00503
|
|
285 15G+1 0.00044 -0.00166 0.00000 0.00000 0.00000
|
|
286 15G-1 0.00000 0.00000 0.00425 0.00539 0.00062
|
|
287 15G+2 0.00000 0.00000 -0.00074 -0.00152 0.00778
|
|
288 15G-2 -0.00336 0.00284 0.00000 0.00000 0.00000
|
|
289 15G+3 0.00756 -0.00707 0.00000 0.00000 0.00000
|
|
290 15G-3 0.00000 0.00000 0.00397 0.00532 0.00578
|
|
291 15G+4 0.00000 0.00000 -0.00305 -0.00486 -0.00038
|
|
292 15G-4 0.00553 -0.00592 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
(B1)--V (A1)--V (B2)--V (A1)--V (A1)--V
|
|
Eigenvalues -- 0.85259 0.87315 0.90681 0.97021 0.97664
|
|
1 1 O 1S 0.00000 0.00463 0.00000 -0.01107 0.02827
|
|
2 2S 0.00000 0.00261 0.00000 0.00802 -0.04728
|
|
3 3S 0.00000 0.06852 0.00000 -0.04360 0.03294
|
|
4 4S 0.00000 -0.93291 0.00000 0.44011 -0.26367
|
|
5 5S 0.00000 6.03614 0.00000 -3.26141 -2.05832
|
|
6 6S 0.00000 23.99936 0.00000 -8.27294 2.64073
|
|
7 7PX -0.00239 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 -0.01501 0.00000 0.00000
|
|
9 7PZ 0.00000 -0.08289 0.00000 -0.04448 0.02510
|
|
10 8PX 0.01589 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 -0.02277 0.00000 0.00000
|
|
12 8PZ 0.00000 -0.01926 0.00000 -0.14876 0.04798
|
|
13 9PX -0.01428 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.02164 0.00000 0.00000
|
|
15 9PZ 0.00000 -1.10127 0.00000 0.51241 0.36726
|
|
16 10PX -2.27175 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 -2.99778 0.00000 0.00000
|
|
18 10PZ 0.00000 -8.71549 0.00000 1.66595 -2.75689
|
|
19 11PX -0.63677 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.05433 0.00000 0.00000
|
|
21 11PZ 0.00000 -3.49362 0.00000 2.02217 -1.64257
|
|
22 12D 0 0.00000 0.00819 0.00000 0.00227 0.00773
|
|
23 12D+1 0.00551 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00603 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00149 0.00000 -0.00214 0.00045
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 -0.06071 0.00000 -0.03484 -0.01923
|
|
28 13D+1 -0.02363 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 -0.02308 0.00000 0.00000
|
|
30 13D+2 0.00000 -0.01060 0.00000 0.01961 0.00732
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.71032 0.00000 -0.24289 0.11302
|
|
33 14D+1 0.21715 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.18622 0.00000 0.00000
|
|
35 14D+2 0.00000 0.02920 0.00000 -0.03234 0.03153
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 1.58983 0.00000 -0.35987 2.09356
|
|
38 15D+1 1.55135 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 2.01907 0.00000 0.00000
|
|
40 15D+2 0.00000 -0.16252 0.00000 0.22899 -0.11267
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.01295 0.00000 -0.00592 -0.00292
|
|
43 16F+1 0.00092 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 -0.00359 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00079 0.00000 -0.00068 0.00590
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00136 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00233 0.00000 0.00000
|
|
49 17F 0 0.00000 -0.09515 0.00000 0.05485 0.02257
|
|
50 17F+1 -0.01352 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.01460 0.00000 0.00000
|
|
52 17F+2 0.00000 -0.00597 0.00000 0.00299 -0.02992
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 -0.00596 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 -0.01054 0.00000 0.00000
|
|
56 18F 0 0.00000 -0.20088 0.00000 -0.06078 -0.43136
|
|
57 18F+1 -0.42630 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 -0.50985 0.00000 0.00000
|
|
59 18F+2 0.00000 0.02462 0.00000 -0.00345 0.07600
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.01361 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.03342 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00397 0.00000 -0.00275 -0.00554
|
|
64 19G+1 -0.00459 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 -0.00595 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00064 0.00000 0.00022 -0.00052
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 -0.00055 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00014 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00005 0.00000 -0.00038 -0.00006
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.02339 0.00000 0.00085 0.04375
|
|
73 20G+1 0.06400 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.06058 0.00000 0.00000
|
|
75 20G+2 0.00000 -0.00380 0.00000 -0.00667 0.00351
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00437 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00064 0.00000 0.00000
|
|
79 20G+4 0.00000 -0.00017 0.00000 0.00242 0.00097
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 -0.00337 0.00000 0.00090 -0.00263
|
|
82 21H+1 -0.00594 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 -0.00545 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00084 0.00000 0.00184 0.00289
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 -0.00115 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 -0.00065 0.00000 0.00000
|
|
88 21H+4 0.00000 -0.00015 0.00000 -0.00034 -0.00026
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
92 2 C 1S 0.00000 0.04468 0.00000 0.02433 -0.05514
|
|
93 2S 0.00000 -0.04103 0.00000 -0.04640 0.09019
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94 3S 0.00000 0.13513 0.00000 -0.00595 -0.02130
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|
95 4S 0.00000 1.73358 0.00000 0.45491 -1.72438
|
|
96 5S 0.00000 -15.86946 0.00000 -2.89071 8.70223
|
|
97 6S 0.00000 -11.30526 0.00000 2.61446 6.52497
|
|
98 7PX -0.13677 0.00000 0.00000 0.00000 0.00000
|
|
99 7PY 0.00000 0.00000 -0.08706 0.00000 0.00000
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|
100 7PZ 0.00000 -0.02615 0.00000 -0.11018 0.05771
|
|
101 8PX -0.21902 0.00000 0.00000 0.00000 0.00000
|
|
102 8PY 0.00000 0.00000 -0.44554 0.00000 0.00000
|
|
103 8PZ 0.00000 0.56394 0.00000 -0.54547 0.40654
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104 9PX -0.10526 0.00000 0.00000 0.00000 0.00000
|
|
105 9PY 0.00000 0.00000 -0.91519 0.00000 0.00000
|
|
106 9PZ 0.00000 -4.30868 0.00000 0.80982 -5.58216
|
|
107 10PX 5.02781 0.00000 0.00000 0.00000 0.00000
|
|
108 10PY 0.00000 0.00000 13.64154 0.00000 0.00000
|
|
109 10PZ 0.00000 -16.99061 0.00000 9.13717 -5.92473
|
|
110 11PX -0.94596 0.00000 0.00000 0.00000 0.00000
|
|
111 11PY 0.00000 0.00000 -3.20444 0.00000 0.00000
|
|
112 11PZ 0.00000 -0.04261 0.00000 -1.09982 -0.16245
|
|
113 12D 0 0.00000 0.01454 0.00000 0.00585 0.00882
|
|
114 12D+1 0.00444 0.00000 0.00000 0.00000 0.00000
|
|
115 12D-1 0.00000 0.00000 -0.01504 0.00000 0.00000
|
|
116 12D+2 0.00000 0.00336 0.00000 0.00397 0.01386
|
|
117 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 13D 0 0.00000 0.06729 0.00000 -0.10095 -0.12420
|
|
119 13D+1 -0.06542 0.00000 0.00000 0.00000 0.00000
|
|
120 13D-1 0.00000 0.00000 0.09021 0.00000 0.00000
|
|
121 13D+2 0.00000 -0.01280 0.00000 -0.08883 -0.04764
|
|
122 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 14D 0 0.00000 -2.03620 0.00000 1.71372 0.15627
|
|
124 14D+1 0.76421 0.00000 0.00000 0.00000 0.00000
|
|
125 14D-1 0.00000 0.00000 0.98502 0.00000 0.00000
|
|
126 14D+2 0.00000 0.48479 0.00000 1.31221 -0.97882
|
|
127 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
128 15D 0 0.00000 -3.91394 0.00000 4.19453 5.30923
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129 15D+1 0.61599 0.00000 0.00000 0.00000 0.00000
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130 15D-1 0.00000 0.00000 -2.23570 0.00000 0.00000
|
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131 15D+2 0.00000 0.27304 0.00000 2.45742 0.80857
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132 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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133 16F 0 0.00000 0.03595 0.00000 -0.00884 -0.01267
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134 16F+1 -0.02217 0.00000 0.00000 0.00000 0.00000
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135 16F-1 0.00000 0.00000 -0.00974 0.00000 0.00000
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136 16F+2 0.00000 -0.00156 0.00000 0.02515 -0.02531
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137 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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138 16F+3 0.00879 0.00000 0.00000 0.00000 0.00000
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139 16F-3 0.00000 0.00000 0.01341 0.00000 0.00000
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140 17F 0 0.00000 -0.45865 0.00000 0.05063 0.06047
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141 17F+1 0.19252 0.00000 0.00000 0.00000 0.00000
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142 17F-1 0.00000 0.00000 0.06890 0.00000 0.00000
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|
143 17F+2 0.00000 -0.00440 0.00000 -0.19070 0.37540
|
|
144 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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145 17F+3 -0.06169 0.00000 0.00000 0.00000 0.00000
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146 17F-3 0.00000 0.00000 -0.02683 0.00000 0.00000
|
|
147 18F 0 0.00000 -1.43246 0.00000 -0.05610 0.60052
|
|
148 18F+1 0.88470 0.00000 0.00000 0.00000 0.00000
|
|
149 18F-1 0.00000 0.00000 1.38390 0.00000 0.00000
|
|
150 18F+2 0.00000 0.07600 0.00000 -0.74824 0.79033
|
|
151 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 18F+3 -0.33822 0.00000 0.00000 0.00000 0.00000
|
|
153 18F-3 0.00000 0.00000 -0.51826 0.00000 0.00000
|
|
154 19G 0 0.00000 -0.02490 0.00000 -0.00380 -0.02277
|
|
155 19G+1 -0.00443 0.00000 0.00000 0.00000 0.00000
|
|
156 19G-1 0.00000 0.00000 -0.00322 0.00000 0.00000
|
|
157 19G+2 0.00000 -0.00199 0.00000 -0.00291 -0.00301
|
|
158 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 19G+3 -0.01203 0.00000 0.00000 0.00000 0.00000
|
|
160 19G-3 0.00000 0.00000 -0.01337 0.00000 0.00000
|
|
161 19G+4 0.00000 -0.00075 0.00000 -0.00044 0.01266
|
|
162 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
163 20G 0 0.00000 -0.29321 0.00000 0.21984 -0.08842
|
|
164 20G+1 0.22730 0.00000 0.00000 0.00000 0.00000
|
|
165 20G-1 0.00000 0.00000 0.26285 0.00000 0.00000
|
|
166 20G+2 0.00000 -0.07452 0.00000 0.01058 -0.28135
|
|
167 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 20G+3 0.10983 0.00000 0.00000 0.00000 0.00000
|
|
169 20G-3 0.00000 0.00000 0.13026 0.00000 0.00000
|
|
170 20G+4 0.00000 -0.03077 0.00000 -0.13148 -0.02981
|
|
171 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
172 21H 0 0.00000 -0.03291 0.00000 0.04039 0.02472
|
|
173 21H+1 0.03122 0.00000 0.00000 0.00000 0.00000
|
|
174 21H-1 0.00000 0.00000 0.01085 0.00000 0.00000
|
|
175 21H+2 0.00000 0.01110 0.00000 0.02887 0.02099
|
|
176 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
177 21H+3 -0.00277 0.00000 0.00000 0.00000 0.00000
|
|
178 21H-3 0.00000 0.00000 -0.01111 0.00000 0.00000
|
|
179 21H+4 0.00000 -0.00190 0.00000 0.02205 -0.00914
|
|
180 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
181 21H+5 0.00573 0.00000 0.00000 0.00000 0.00000
|
|
182 21H-5 0.00000 0.00000 0.01149 0.00000 0.00000
|
|
183 3 H 1S 0.00000 0.00060 0.00826 -0.00197 -0.01103
|
|
184 2S 0.00000 -0.01605 -0.03990 -0.07003 0.21559
|
|
185 3S 0.00000 0.22220 -1.48619 2.77798 -3.21084
|
|
186 4S 0.00000 -1.33857 -7.68443 4.13763 -6.12482
|
|
187 5S 0.00000 1.21925 3.34845 -0.84489 -0.64403
|
|
188 6PX -0.00561 0.00000 0.00000 0.00000 0.00000
|
|
189 6PY 0.00000 -0.00390 -0.00710 0.00191 0.00192
|
|
190 6PZ 0.00000 0.00305 0.01013 -0.00744 0.00100
|
|
191 7PX 0.03329 0.00000 0.00000 0.00000 0.00000
|
|
192 7PY 0.00000 0.02158 0.06863 -0.01897 -0.05141
|
|
193 7PZ 0.00000 -0.03284 -0.07186 0.03048 0.00534
|
|
194 8PX -0.22584 0.00000 0.00000 0.00000 0.00000
|
|
195 8PY 0.00000 -0.04796 -0.00889 -0.63371 1.29971
|
|
196 8PZ 0.00000 0.20984 0.12575 0.45924 -0.48227
|
|
197 9PX -0.86339 0.00000 0.00000 0.00000 0.00000
|
|
198 9PY 0.00000 0.62039 0.78536 0.14339 4.76578
|
|
199 9PZ 0.00000 1.17104 -0.64647 2.35295 1.23316
|
|
200 10D 0 0.00000 -0.00074 -0.00483 -0.00528 -0.00166
|
|
201 10D+1 -0.00264 0.00000 0.00000 0.00000 0.00000
|
|
202 10D-1 0.00000 -0.00523 0.00040 0.00715 -0.01134
|
|
203 10D+2 0.00000 0.00066 0.00492 -0.00047 -0.00665
|
|
204 10D-2 0.00835 0.00000 0.00000 0.00000 0.00000
|
|
205 11D 0 0.00000 0.00414 0.01781 0.02649 0.02749
|
|
206 11D+1 0.00498 0.00000 0.00000 0.00000 0.00000
|
|
207 11D-1 0.00000 0.03033 0.04324 -0.09419 0.10557
|
|
208 11D+2 0.00000 -0.00463 0.00053 -0.04366 0.08299
|
|
209 11D-2 -0.03132 0.00000 0.00000 0.00000 0.00000
|
|
210 12D 0 0.00000 0.29987 -0.21755 0.23789 0.69889
|
|
211 12D+1 -0.17211 0.00000 0.00000 0.00000 0.00000
|
|
212 12D-1 0.00000 -0.36089 -0.39584 -0.18388 0.18075
|
|
213 12D+2 0.00000 0.17517 -0.29481 0.17563 0.77151
|
|
214 12D-2 0.34787 0.00000 0.00000 0.00000 0.00000
|
|
215 13F 0 0.00000 -0.00052 0.00958 -0.00196 0.00089
|
|
216 13F+1 0.00117 0.00000 0.00000 0.00000 0.00000
|
|
217 13F-1 0.00000 0.00431 0.00146 0.00066 0.00538
|
|
218 13F+2 0.00000 0.00305 0.00618 -0.00683 0.00337
|
|
219 13F-2 0.00168 0.00000 0.00000 0.00000 0.00000
|
|
220 13F+3 -0.00270 0.00000 0.00000 0.00000 0.00000
|
|
221 13F-3 0.00000 0.00418 -0.00766 0.00628 -0.00107
|
|
222 14F 0 0.00000 0.01227 -0.07343 0.01546 0.08042
|
|
223 14F+1 -0.01144 0.00000 0.00000 0.00000 0.00000
|
|
224 14F-1 0.00000 -0.07529 0.01299 -0.07911 -0.11550
|
|
225 14F+2 0.00000 -0.02697 -0.06267 0.00335 0.05227
|
|
226 14F-2 0.02230 0.00000 0.00000 0.00000 0.00000
|
|
227 14F+3 0.03119 0.00000 0.00000 0.00000 0.00000
|
|
228 14F-3 0.00000 -0.03445 0.07384 -0.05638 -0.09231
|
|
229 15G 0 0.00000 -0.00266 -0.00108 -0.00142 -0.00093
|
|
230 15G+1 0.00076 0.00000 0.00000 0.00000 0.00000
|
|
231 15G-1 0.00000 -0.00225 0.00356 -0.00393 -0.00782
|
|
232 15G+2 0.00000 -0.00407 -0.00103 -0.00408 -0.00390
|
|
233 15G-2 0.00113 0.00000 0.00000 0.00000 0.00000
|
|
234 15G+3 0.00168 0.00000 0.00000 0.00000 0.00000
|
|
235 15G-3 0.00000 0.00041 0.00392 -0.00092 -0.00329
|
|
236 15G+4 0.00000 -0.00138 0.00249 -0.00366 -0.00532
|
|
237 15G-4 0.00024 0.00000 0.00000 0.00000 0.00000
|
|
238 4 H 1S 0.00000 0.00060 -0.00826 -0.00197 -0.01103
|
|
239 2S 0.00000 -0.01605 0.03990 -0.07003 0.21559
|
|
240 3S 0.00000 0.22220 1.48619 2.77798 -3.21084
|
|
241 4S 0.00000 -1.33857 7.68443 4.13763 -6.12482
|
|
242 5S 0.00000 1.21925 -3.34845 -0.84489 -0.64403
|
|
243 6PX -0.00561 0.00000 0.00000 0.00000 0.00000
|
|
244 6PY 0.00000 0.00390 -0.00710 -0.00191 -0.00192
|
|
245 6PZ 0.00000 0.00305 -0.01013 -0.00744 0.00100
|
|
246 7PX 0.03329 0.00000 0.00000 0.00000 0.00000
|
|
247 7PY 0.00000 -0.02158 0.06863 0.01897 0.05141
|
|
248 7PZ 0.00000 -0.03284 0.07186 0.03048 0.00534
|
|
249 8PX -0.22584 0.00000 0.00000 0.00000 0.00000
|
|
250 8PY 0.00000 0.04796 -0.00889 0.63371 -1.29971
|
|
251 8PZ 0.00000 0.20984 -0.12575 0.45924 -0.48227
|
|
252 9PX -0.86339 0.00000 0.00000 0.00000 0.00000
|
|
253 9PY 0.00000 -0.62039 0.78536 -0.14339 -4.76578
|
|
254 9PZ 0.00000 1.17104 0.64647 2.35295 1.23316
|
|
255 10D 0 0.00000 -0.00074 0.00483 -0.00528 -0.00166
|
|
256 10D+1 -0.00264 0.00000 0.00000 0.00000 0.00000
|
|
257 10D-1 0.00000 0.00523 0.00040 -0.00715 0.01134
|
|
258 10D+2 0.00000 0.00066 -0.00492 -0.00047 -0.00665
|
|
259 10D-2 -0.00835 0.00000 0.00000 0.00000 0.00000
|
|
260 11D 0 0.00000 0.00414 -0.01781 0.02649 0.02749
|
|
261 11D+1 0.00498 0.00000 0.00000 0.00000 0.00000
|
|
262 11D-1 0.00000 -0.03033 0.04324 0.09419 -0.10557
|
|
263 11D+2 0.00000 -0.00463 -0.00053 -0.04366 0.08299
|
|
264 11D-2 0.03132 0.00000 0.00000 0.00000 0.00000
|
|
265 12D 0 0.00000 0.29987 0.21755 0.23789 0.69889
|
|
266 12D+1 -0.17211 0.00000 0.00000 0.00000 0.00000
|
|
267 12D-1 0.00000 0.36089 -0.39584 0.18388 -0.18075
|
|
268 12D+2 0.00000 0.17517 0.29481 0.17563 0.77151
|
|
269 12D-2 -0.34787 0.00000 0.00000 0.00000 0.00000
|
|
270 13F 0 0.00000 -0.00052 -0.00958 -0.00196 0.00089
|
|
271 13F+1 0.00117 0.00000 0.00000 0.00000 0.00000
|
|
272 13F-1 0.00000 -0.00431 0.00146 -0.00066 -0.00538
|
|
273 13F+2 0.00000 0.00305 -0.00618 -0.00683 0.00337
|
|
274 13F-2 -0.00168 0.00000 0.00000 0.00000 0.00000
|
|
275 13F+3 -0.00270 0.00000 0.00000 0.00000 0.00000
|
|
276 13F-3 0.00000 -0.00418 -0.00766 -0.00628 0.00107
|
|
277 14F 0 0.00000 0.01227 0.07343 0.01546 0.08042
|
|
278 14F+1 -0.01144 0.00000 0.00000 0.00000 0.00000
|
|
279 14F-1 0.00000 0.07529 0.01299 0.07911 0.11550
|
|
280 14F+2 0.00000 -0.02697 0.06267 0.00335 0.05227
|
|
281 14F-2 -0.02230 0.00000 0.00000 0.00000 0.00000
|
|
282 14F+3 0.03119 0.00000 0.00000 0.00000 0.00000
|
|
283 14F-3 0.00000 0.03445 0.07384 0.05638 0.09231
|
|
284 15G 0 0.00000 -0.00266 0.00108 -0.00142 -0.00093
|
|
285 15G+1 0.00076 0.00000 0.00000 0.00000 0.00000
|
|
286 15G-1 0.00000 0.00225 0.00356 0.00393 0.00782
|
|
287 15G+2 0.00000 -0.00407 0.00103 -0.00408 -0.00390
|
|
288 15G-2 -0.00113 0.00000 0.00000 0.00000 0.00000
|
|
289 15G+3 0.00168 0.00000 0.00000 0.00000 0.00000
|
|
290 15G-3 0.00000 -0.00041 0.00392 0.00092 0.00329
|
|
291 15G+4 0.00000 -0.00138 -0.00249 -0.00366 -0.00532
|
|
292 15G-4 -0.00024 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
(B2)--V (A1)--V (B2)--V (A2)--V (A1)--V
|
|
Eigenvalues -- 0.98460 1.07065 1.14362 1.24918 1.31671
|
|
1 1 O 1S 0.00000 -0.00604 0.00000 0.00000 -0.01899
|
|
2 2S 0.00000 0.01284 0.00000 0.00000 0.06340
|
|
3 3S 0.00000 0.00561 0.00000 0.00000 0.12338
|
|
4 4S 0.00000 0.05674 0.00000 0.00000 -0.63929
|
|
5 5S 0.00000 -0.55640 0.00000 0.00000 2.81580
|
|
6 6S 0.00000 0.55707 0.00000 0.00000 6.50571
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY -0.02666 0.00000 0.00250 0.00000 0.00000
|
|
9 7PZ 0.00000 -0.01541 0.00000 0.00000 -0.05316
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY -0.07444 0.00000 0.02365 0.00000 0.00000
|
|
12 8PZ 0.00000 -0.04609 0.00000 0.00000 0.01477
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.06495 0.00000 0.03894 0.00000 0.00000
|
|
15 9PZ 0.00000 0.05824 0.00000 0.00000 -0.51760
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY -2.77586 0.00000 -2.76719 0.00000 0.00000
|
|
18 10PZ 0.00000 0.60644 0.00000 0.00000 -3.16704
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY -1.82298 0.00000 -1.57425 0.00000 0.00000
|
|
21 11PZ 0.00000 -0.00570 0.00000 0.00000 -1.07458
|
|
22 12D 0 0.00000 0.00097 0.00000 0.00000 -0.00116
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00393 0.00000 0.00678 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00383 0.00000 0.00000 -0.00929
|
|
26 12D-2 0.00000 0.00000 0.00000 0.01306 0.00000
|
|
27 13D 0 0.00000 -0.00737 0.00000 0.00000 0.01675
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 -0.03107 0.00000 -0.02049 0.00000 0.00000
|
|
30 13D+2 0.00000 -0.03214 0.00000 0.00000 0.07106
|
|
31 13D-2 0.00000 0.00000 0.00000 -0.10191 0.00000
|
|
32 14D 0 0.00000 -0.01420 0.00000 0.00000 0.17268
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.20073 0.00000 0.21279 0.00000 0.00000
|
|
35 14D+2 0.00000 0.06232 0.00000 0.00000 -0.16727
|
|
36 14D-2 0.00000 0.00000 0.00000 0.21857 0.00000
|
|
37 15D 0 0.00000 -0.37499 0.00000 0.00000 1.82589
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 1.36629 0.00000 1.87260 0.00000 0.00000
|
|
40 15D+2 0.00000 -0.48279 0.00000 0.00000 0.92744
|
|
41 15D-2 0.00000 0.00000 0.00000 -1.38354 0.00000
|
|
42 16F 0 0.00000 0.00101 0.00000 0.00000 0.00240
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00609 0.00000 -0.00010 0.00000 0.00000
|
|
45 16F+2 0.00000 -0.00072 0.00000 0.00000 -0.00040
|
|
46 16F-2 0.00000 0.00000 0.00000 -0.00204 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00010 0.00000 -0.00237 0.00000 0.00000
|
|
49 17F 0 0.00000 -0.00138 0.00000 0.00000 -0.01662
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 -0.03643 0.00000 -0.00589 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00167
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00736 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 -0.00057 0.00000 0.00954 0.00000 0.00000
|
|
56 18F 0 0.00000 0.05240 0.00000 0.00000 -0.28735
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 -0.35803 0.00000 -0.43490 0.00000 0.00000
|
|
59 18F+2 0.00000 0.04907 0.00000 0.00000 -0.03001
|
|
60 18F-2 0.00000 0.00000 0.00000 0.07601 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00701 0.00000 -0.02351 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00079 0.00000 0.00000 -0.00332
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 -0.00548 0.00000 -0.00341 0.00000 0.00000
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66 19G+2 0.00000 0.00252 0.00000 0.00000 -0.00228
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67 19G-2 0.00000 0.00000 0.00000 0.00548 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 19G-3 -0.00013 0.00000 0.00093 0.00000 0.00000
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70 19G+4 0.00000 0.00031 0.00000 0.00000 0.00033
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71 19G-4 0.00000 0.00000 0.00000 -0.00013 0.00000
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72 20G 0 0.00000 -0.00866 0.00000 0.00000 0.04185
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73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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74 20G-1 0.07145 0.00000 0.05283 0.00000 0.00000
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75 20G+2 0.00000 -0.01773 0.00000 0.00000 0.01398
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76 20G-2 0.00000 0.00000 0.00000 -0.03812 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00083 0.00000 -0.00573 0.00000 0.00000
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79 20G+4 0.00000 -0.00202 0.00000 0.00000 -0.00111
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80 20G-4 0.00000 0.00000 0.00000 -0.00042 0.00000
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81 21H 0 0.00000 0.00127 0.00000 0.00000 -0.00423
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82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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83 21H-1 -0.00677 0.00000 -0.00476 0.00000 0.00000
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84 21H+2 0.00000 0.00302 0.00000 0.00000 -0.00122
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85 21H-2 0.00000 0.00000 0.00000 0.00380 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 -0.00017 0.00000 0.00019 0.00000 0.00000
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88 21H+4 0.00000 0.00022 0.00000 0.00000 0.00035
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89 21H-4 0.00000 0.00000 0.00000 -0.00013 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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91 21H-5 0.00004 0.00000 0.00000 0.00000 0.00000
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92 2 C 1S 0.00000 -0.05064 0.00000 0.00000 -0.01670
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93 2S 0.00000 0.04269 0.00000 0.00000 0.05202
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94 3S 0.00000 -0.20853 0.00000 0.00000 0.12984
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95 4S 0.00000 -1.35718 0.00000 0.00000 -0.31993
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96 5S 0.00000 16.84052 0.00000 0.00000 -5.97603
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97 6S 0.00000 8.65310 0.00000 0.00000 1.01217
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98 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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99 7PY -0.01948 0.00000 -0.03425 0.00000 0.00000
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100 7PZ 0.00000 -0.07668 0.00000 0.00000 -0.04938
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101 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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102 8PY -0.55907 0.00000 0.35480 0.00000 0.00000
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103 8PZ 0.00000 0.04572 0.00000 0.00000 0.16477
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104 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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105 9PY 7.77594 0.00000 -3.73966 0.00000 0.00000
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106 9PZ 0.00000 -2.14170 0.00000 0.00000 -2.65227
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107 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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108 10PY 17.68779 0.00000 -16.22212 0.00000 0.00000
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109 10PZ 0.00000 -5.61230 0.00000 0.00000 -2.14509
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110 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
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111 11PY 1.27611 0.00000 0.53081 0.00000 0.00000
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112 11PZ 0.00000 -0.95141 0.00000 0.00000 -0.60666
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113 12D 0 0.00000 0.00898 0.00000 0.00000 0.02399
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114 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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115 12D-1 0.02770 0.00000 -0.01966 0.00000 0.00000
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116 12D+2 0.00000 0.01762 0.00000 0.00000 -0.00070
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117 12D-2 0.00000 0.00000 0.00000 -0.00279 0.00000
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118 13D 0 0.00000 -0.02510 0.00000 0.00000 -0.04431
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119 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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120 13D-1 -0.17173 0.00000 -0.11506 0.00000 0.00000
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121 13D+2 0.00000 -0.00881 0.00000 0.00000 0.04715
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122 13D-2 0.00000 0.00000 0.00000 -0.01722 0.00000
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123 14D 0 0.00000 0.14083 0.00000 0.00000 -1.10718
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124 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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125 14D-1 -1.83777 0.00000 3.57620 0.00000 0.00000
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126 14D+2 0.00000 -1.45570 0.00000 0.00000 -0.46568
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127 14D-2 0.00000 0.00000 0.00000 0.50143 0.00000
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128 15D 0 0.00000 -1.25391 0.00000 0.00000 -3.67728
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129 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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130 15D-1 0.64215 0.00000 8.15151 0.00000 0.00000
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131 15D+2 0.00000 -2.56513 0.00000 0.00000 -2.86540
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132 15D-2 0.00000 0.00000 0.00000 2.12607 0.00000
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133 16F 0 0.00000 -0.01041 0.00000 0.00000 0.00841
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134 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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135 16F-1 -0.01180 0.00000 0.00612 0.00000 0.00000
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136 16F+2 0.00000 -0.02789 0.00000 0.00000 0.00510
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137 16F-2 0.00000 0.00000 0.00000 -0.00259 0.00000
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138 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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139 16F-3 0.02246 0.00000 -0.03894 0.00000 0.00000
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140 17F 0 0.00000 0.20201 0.00000 0.00000 -0.14587
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141 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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142 17F-1 0.19067 0.00000 -0.03606 0.00000 0.00000
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143 17F+2 0.00000 0.35131 0.00000 0.00000 0.00160
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144 17F-2 0.00000 0.00000 0.00000 -0.05065 0.00000
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145 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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146 17F-3 -0.39032 0.00000 0.33800 0.00000 0.00000
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147 18F 0 0.00000 0.77134 0.00000 0.00000 0.36986
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148 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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149 18F-1 0.13797 0.00000 0.87517 0.00000 0.00000
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150 18F+2 0.00000 0.80593 0.00000 0.00000 0.60640
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151 18F-2 0.00000 0.00000 0.00000 -0.52208 0.00000
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152 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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153 18F-3 -0.64797 0.00000 0.61149 0.00000 0.00000
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154 19G 0 0.00000 -0.00884 0.00000 0.00000 -0.00791
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|
155 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
156 19G-1 0.01370 0.00000 -0.00938 0.00000 0.00000
|
|
157 19G+2 0.00000 -0.01914 0.00000 0.00000 0.00096
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|
158 19G-2 0.00000 0.00000 0.00000 -0.01679 0.00000
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|
159 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
160 19G-3 0.02935 0.00000 -0.01292 0.00000 0.00000
|
|
161 19G+4 0.00000 0.00483 0.00000 0.00000 -0.00863
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|
162 19G-4 0.00000 0.00000 0.00000 0.00103 0.00000
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|
163 20G 0 0.00000 -0.05162 0.00000 0.00000 -0.11947
|
|
164 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 20G-1 0.39412 0.00000 0.05445 0.00000 0.00000
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|
166 20G+2 0.00000 -0.02884 0.00000 0.00000 -0.04423
|
|
167 20G-2 0.00000 0.00000 0.00000 0.18096 0.00000
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168 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
169 20G-3 0.13081 0.00000 -0.27847 0.00000 0.00000
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|
170 20G+4 0.00000 0.10257 0.00000 0.00000 0.08321
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|
171 20G-4 0.00000 0.00000 0.00000 -0.08152 0.00000
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|
172 21H 0 0.00000 0.00549 0.00000 0.00000 -0.00376
|
|
173 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
174 21H-1 0.02738 0.00000 0.06066 0.00000 0.00000
|
|
175 21H+2 0.00000 0.00064 0.00000 0.00000 0.00647
|
|
176 21H-2 0.00000 0.00000 0.00000 0.00540 0.00000
|
|
177 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
178 21H-3 0.00489 0.00000 0.02897 0.00000 0.00000
|
|
179 21H+4 0.00000 -0.01888 0.00000 0.00000 -0.00890
|
|
180 21H-4 0.00000 0.00000 0.00000 0.02039 0.00000
|
|
181 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 21H-5 0.01380 0.00000 -0.01377 0.00000 0.00000
|
|
183 3 H 1S -0.00401 -0.04788 0.04391 0.00000 -0.00737
|
|
184 2S 0.40939 0.31190 -0.34533 0.00000 0.01035
|
|
185 3S -3.40477 -4.65597 5.95958 0.00000 -1.82178
|
|
186 4S -17.37217 -8.48012 16.84669 0.00000 -0.67056
|
|
187 5S 0.46281 -1.27142 -1.04274 0.00000 -0.41997
|
|
188 6PX 0.00000 0.00000 0.00000 -0.00185 0.00000
|
|
189 6PY 0.00996 -0.01513 0.01814 0.00000 -0.01131
|
|
190 6PZ -0.00663 0.00297 -0.00833 0.00000 -0.00565
|
|
191 7PX 0.00000 0.00000 0.00000 0.02059 0.00000
|
|
192 7PY -0.10309 0.03472 -0.07760 0.00000 0.05411
|
|
193 7PZ 0.07866 0.00653 0.01999 0.00000 0.02488
|
|
194 8PX 0.00000 0.00000 0.00000 -0.23503 0.00000
|
|
195 8PY 1.57187 0.85498 -1.22284 0.00000 0.13698
|
|
196 8PZ -1.29334 -0.70069 0.91822 0.00000 -0.26660
|
|
197 9PX 0.00000 0.00000 0.00000 -1.55060 0.00000
|
|
198 9PY 5.87475 3.54408 -5.59773 0.00000 -1.49110
|
|
199 9PZ -6.05607 -2.83648 3.16069 0.00000 -1.55936
|
|
200 10D 0 -0.00117 -0.00276 0.00330 0.00000 -0.01139
|
|
201 10D+1 0.00000 0.00000 0.00000 0.00199 0.00000
|
|
202 10D-1 -0.01696 -0.01055 0.01283 0.00000 0.00235
|
|
203 10D+2 -0.00693 -0.01278 0.01034 0.00000 -0.00887
|
|
204 10D-2 0.00000 0.00000 0.00000 -0.00311 0.00000
|
|
205 11D 0 0.00164 0.01292 -0.02829 0.00000 0.06650
|
|
206 11D+1 0.00000 0.00000 0.00000 -0.01340 0.00000
|
|
207 11D-1 0.14131 0.11190 -0.16300 0.00000 -0.00092
|
|
208 11D+2 0.05988 0.11145 -0.14352 0.00000 0.06542
|
|
209 11D-2 0.00000 0.00000 0.00000 0.02484 0.00000
|
|
210 12D 0 -0.32281 -0.01682 -0.01540 0.00000 -0.37444
|
|
211 12D+1 0.00000 0.00000 0.00000 -0.14090 0.00000
|
|
212 12D-1 1.36779 0.49016 -0.44840 0.00000 0.14272
|
|
213 12D+2 0.74628 0.20537 -0.31632 0.00000 -0.33993
|
|
214 12D-2 0.00000 0.00000 0.00000 0.36622 0.00000
|
|
215 13F 0 0.00100 -0.00081 -0.00262 0.00000 0.00082
|
|
216 13F+1 0.00000 0.00000 0.00000 0.00039 0.00000
|
|
217 13F-1 -0.00362 0.00249 -0.00264 0.00000 -0.00293
|
|
218 13F+2 -0.00120 0.00535 -0.01051 0.00000 -0.00142
|
|
219 13F-2 0.00000 0.00000 0.00000 -0.00050 0.00000
|
|
220 13F+3 0.00000 0.00000 0.00000 -0.00247 0.00000
|
|
221 13F-3 0.00098 -0.00514 0.00786 0.00000 -0.00519
|
|
222 14F 0 0.06150 0.04846 -0.04151 0.00000 -0.01307
|
|
223 14F+1 0.00000 0.00000 0.00000 0.00471 0.00000
|
|
224 14F-1 0.13502 0.01542 -0.00135 0.00000 0.02122
|
|
225 14F+2 0.15372 0.06021 -0.03198 0.00000 0.00752
|
|
226 14F-2 0.00000 0.00000 0.00000 0.03886 0.00000
|
|
227 14F+3 0.00000 0.00000 0.00000 0.06861 0.00000
|
|
228 14F-3 -0.06089 -0.02869 0.02531 0.00000 0.03372
|
|
229 15G 0 0.00486 0.00117 -0.00226 0.00000 -0.00245
|
|
230 15G+1 0.00000 0.00000 0.00000 0.00035 0.00000
|
|
231 15G-1 0.00094 -0.00252 0.00189 0.00000 0.00183
|
|
232 15G+2 0.00743 0.00210 -0.00120 0.00000 0.00034
|
|
233 15G-2 0.00000 0.00000 0.00000 -0.00094 0.00000
|
|
234 15G+3 0.00000 0.00000 0.00000 0.00291 0.00000
|
|
235 15G-3 -0.00654 -0.00483 0.00260 0.00000 -0.00013
|
|
236 15G+4 -0.00374 -0.00261 0.00132 0.00000 0.00061
|
|
237 15G-4 0.00000 0.00000 0.00000 -0.00352 0.00000
|
|
238 4 H 1S 0.00401 -0.04788 -0.04391 0.00000 -0.00737
|
|
239 2S -0.40939 0.31190 0.34533 0.00000 0.01035
|
|
240 3S 3.40477 -4.65597 -5.95958 0.00000 -1.82178
|
|
241 4S 17.37217 -8.48012 -16.84669 0.00000 -0.67056
|
|
242 5S -0.46281 -1.27142 1.04274 0.00000 -0.41997
|
|
243 6PX 0.00000 0.00000 0.00000 0.00185 0.00000
|
|
244 6PY 0.00996 0.01513 0.01814 0.00000 0.01131
|
|
245 6PZ 0.00663 0.00297 0.00833 0.00000 -0.00565
|
|
246 7PX 0.00000 0.00000 0.00000 -0.02059 0.00000
|
|
247 7PY -0.10309 -0.03472 -0.07760 0.00000 -0.05411
|
|
248 7PZ -0.07866 0.00653 -0.01999 0.00000 0.02488
|
|
249 8PX 0.00000 0.00000 0.00000 0.23503 0.00000
|
|
250 8PY 1.57187 -0.85498 -1.22284 0.00000 -0.13698
|
|
251 8PZ 1.29334 -0.70069 -0.91822 0.00000 -0.26660
|
|
252 9PX 0.00000 0.00000 0.00000 1.55060 0.00000
|
|
253 9PY 5.87475 -3.54408 -5.59773 0.00000 1.49110
|
|
254 9PZ 6.05607 -2.83648 -3.16069 0.00000 -1.55936
|
|
255 10D 0 0.00117 -0.00276 -0.00330 0.00000 -0.01139
|
|
256 10D+1 0.00000 0.00000 0.00000 -0.00199 0.00000
|
|
257 10D-1 -0.01696 0.01055 0.01283 0.00000 -0.00235
|
|
258 10D+2 0.00693 -0.01278 -0.01034 0.00000 -0.00887
|
|
259 10D-2 0.00000 0.00000 0.00000 -0.00311 0.00000
|
|
260 11D 0 -0.00164 0.01292 0.02829 0.00000 0.06650
|
|
261 11D+1 0.00000 0.00000 0.00000 0.01340 0.00000
|
|
262 11D-1 0.14131 -0.11190 -0.16300 0.00000 0.00092
|
|
263 11D+2 -0.05988 0.11145 0.14352 0.00000 0.06542
|
|
264 11D-2 0.00000 0.00000 0.00000 0.02484 0.00000
|
|
265 12D 0 0.32281 -0.01682 0.01540 0.00000 -0.37444
|
|
266 12D+1 0.00000 0.00000 0.00000 0.14090 0.00000
|
|
267 12D-1 1.36779 -0.49016 -0.44840 0.00000 -0.14272
|
|
268 12D+2 -0.74628 0.20537 0.31632 0.00000 -0.33993
|
|
269 12D-2 0.00000 0.00000 0.00000 0.36622 0.00000
|
|
270 13F 0 -0.00100 -0.00081 0.00262 0.00000 0.00082
|
|
271 13F+1 0.00000 0.00000 0.00000 -0.00039 0.00000
|
|
272 13F-1 -0.00362 -0.00249 -0.00264 0.00000 0.00293
|
|
273 13F+2 0.00120 0.00535 0.01051 0.00000 -0.00142
|
|
274 13F-2 0.00000 0.00000 0.00000 -0.00050 0.00000
|
|
275 13F+3 0.00000 0.00000 0.00000 0.00247 0.00000
|
|
276 13F-3 0.00098 0.00514 0.00786 0.00000 0.00519
|
|
277 14F 0 -0.06150 0.04846 0.04151 0.00000 -0.01307
|
|
278 14F+1 0.00000 0.00000 0.00000 -0.00471 0.00000
|
|
279 14F-1 0.13502 -0.01542 -0.00135 0.00000 -0.02122
|
|
280 14F+2 -0.15372 0.06021 0.03198 0.00000 0.00752
|
|
281 14F-2 0.00000 0.00000 0.00000 0.03886 0.00000
|
|
282 14F+3 0.00000 0.00000 0.00000 -0.06861 0.00000
|
|
283 14F-3 -0.06089 0.02869 0.02531 0.00000 -0.03372
|
|
284 15G 0 -0.00486 0.00117 0.00226 0.00000 -0.00245
|
|
285 15G+1 0.00000 0.00000 0.00000 -0.00035 0.00000
|
|
286 15G-1 0.00094 0.00252 0.00189 0.00000 -0.00183
|
|
287 15G+2 -0.00743 0.00210 0.00120 0.00000 0.00034
|
|
288 15G-2 0.00000 0.00000 0.00000 -0.00094 0.00000
|
|
289 15G+3 0.00000 0.00000 0.00000 -0.00291 0.00000
|
|
290 15G-3 -0.00654 0.00483 0.00260 0.00000 0.00013
|
|
291 15G+4 0.00374 -0.00261 -0.00132 0.00000 0.00061
|
|
292 15G-4 0.00000 0.00000 0.00000 -0.00352 0.00000
|
|
41 42 43 44 45
|
|
(B1)--V (B2)--V (A1)--V (A2)--V (B1)--V
|
|
Eigenvalues -- 1.32945 1.34946 1.39636 1.44581 1.49343
|
|
1 1 O 1S 0.00000 0.00000 -0.00006 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.01614 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.07866 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.64391 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -3.63994 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 -2.67530 0.00000 0.00000
|
|
7 7PX -0.02067 0.00000 0.00000 0.00000 0.03744
|
|
8 7PY 0.00000 0.03746 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.03228 0.00000 0.00000
|
|
10 8PX 0.04387 0.00000 0.00000 0.00000 0.03170
|
|
11 8PY 0.00000 0.01317 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 -0.09816 0.00000 0.00000
|
|
13 9PX -0.15668 0.00000 0.00000 0.00000 0.20188
|
|
14 9PY 0.00000 0.07201 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.73442 0.00000 0.00000
|
|
16 10PX -3.38431 0.00000 0.00000 0.00000 -0.95270
|
|
17 10PY 0.00000 4.07566 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 4.20459 0.00000 0.00000
|
|
19 11PX -2.05527 0.00000 0.00000 0.00000 0.16975
|
|
20 11PY 0.00000 1.90214 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.62234 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00331 0.00000 0.00000
|
|
23 12D+1 0.00286 0.00000 0.00000 0.00000 0.00508
|
|
24 12D-1 0.00000 -0.00270 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 -0.00513 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00108 0.00000
|
|
27 13D 0 0.00000 0.00000 -0.02145 0.00000 0.00000
|
|
28 13D+1 0.01912 0.00000 0.00000 0.00000 -0.02986
|
|
29 13D-1 0.00000 -0.01058 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.04977 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
32 14D 0 0.00000 0.00000 -0.19702 0.00000 0.00000
|
|
33 14D+1 0.19888 0.00000 0.00000 0.00000 0.14149
|
|
34 14D-1 0.00000 -0.09465 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 -0.09180 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00529 0.00000
|
|
37 15D 0 0.00000 0.00000 -2.62732 0.00000 0.00000
|
|
38 15D+1 3.57567 0.00000 0.00000 0.00000 0.14812
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39 15D-1 0.00000 -3.52702 0.00000 0.00000 0.00000
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40 15D+2 0.00000 0.00000 0.47477 0.00000 0.00000
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41 15D-2 0.00000 0.00000 0.00000 0.19514 0.00000
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43 16F+1 0.00336 0.00000 0.00000 0.00000 0.00264
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44 16F-1 0.00000 0.00268 0.00000 0.00000 0.00000
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45 16F+2 0.00000 0.00000 0.00176 0.00000 0.00000
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46 16F-2 0.00000 0.00000 0.00000 -0.00574 0.00000
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48 16F-3 0.00000 -0.00005 0.00000 0.00000 0.00000
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51 17F-1 0.00000 -0.02137 0.00000 0.00000 0.00000
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52 17F+2 0.00000 0.00000 -0.01312 0.00000 0.00000
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53 17F-2 0.00000 0.00000 0.00000 0.02342 0.00000
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54 17F+3 0.00157 0.00000 0.00000 0.00000 0.00839
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55 17F-3 0.00000 -0.00208 0.00000 0.00000 0.00000
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56 18F 0 0.00000 0.00000 0.39756 0.00000 0.00000
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57 18F+1 -0.74045 0.00000 0.00000 0.00000 -0.08013
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58 18F-1 0.00000 0.67010 0.00000 0.00000 0.00000
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59 18F+2 0.00000 0.00000 0.02627 0.00000 0.00000
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60 18F-2 0.00000 0.00000 0.00000 -0.09767 0.00000
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61 18F+3 -0.00091 0.00000 0.00000 0.00000 -0.06799
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62 18F-3 0.00000 -0.01092 0.00000 0.00000 0.00000
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63 19G 0 0.00000 0.00000 0.00260 0.00000 0.00000
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64 19G+1 -0.01351 0.00000 0.00000 0.00000 -0.00102
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65 19G-1 0.00000 0.00981 0.00000 0.00000 0.00000
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66 19G+2 0.00000 0.00000 -0.00143 0.00000 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00074 0.00000
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68 19G+3 0.00034 0.00000 0.00000 0.00000 -0.00092
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69 19G-3 0.00000 0.00019 0.00000 0.00000 0.00000
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70 19G+4 0.00000 0.00000 0.00114 0.00000 0.00000
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71 19G-4 0.00000 0.00000 0.00000 -0.00012 0.00000
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72 20G 0 0.00000 0.00000 -0.03903 0.00000 0.00000
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73 20G+1 0.13085 0.00000 0.00000 0.00000 0.01523
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74 20G-1 0.00000 -0.09239 0.00000 0.00000 0.00000
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75 20G+2 0.00000 0.00000 0.01568 0.00000 0.00000
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76 20G-2 0.00000 0.00000 0.00000 -0.00257 0.00000
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77 20G+3 -0.00167 0.00000 0.00000 0.00000 0.01133
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78 20G-3 0.00000 0.00289 0.00000 0.00000 0.00000
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79 20G+4 0.00000 0.00000 -0.00508 0.00000 0.00000
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80 20G-4 0.00000 0.00000 0.00000 0.00092 0.00000
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81 21H 0 0.00000 0.00000 0.00323 0.00000 0.00000
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82 21H+1 -0.01164 0.00000 0.00000 0.00000 -0.00182
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83 21H-1 0.00000 0.00829 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 -0.00299 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 -0.00030 0.00000
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86 21H+3 0.00066 0.00000 0.00000 0.00000 -0.00245
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87 21H-3 0.00000 -0.00206 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00090 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00024 0.00000
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90 21H+5 0.00001 0.00000 0.00000 0.00000 -0.00022
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91 21H-5 0.00000 -0.00008 0.00000 0.00000 0.00000
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92 2 C 1S 0.00000 0.00000 0.00372 0.00000 0.00000
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93 2S 0.00000 0.00000 -0.01387 0.00000 0.00000
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94 3S 0.00000 0.00000 0.11012 0.00000 0.00000
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95 4S 0.00000 0.00000 -4.31664 0.00000 0.00000
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96 5S 0.00000 0.00000 22.78189 0.00000 0.00000
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97 6S 0.00000 0.00000 6.12262 0.00000 0.00000
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98 7PX 0.07020 0.00000 0.00000 0.00000 0.02562
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99 7PY 0.00000 -0.06484 0.00000 0.00000 0.00000
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100 7PZ 0.00000 0.00000 0.01221 0.00000 0.00000
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101 8PX -0.20149 0.00000 0.00000 0.00000 -0.41743
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102 8PY 0.00000 -0.43067 0.00000 0.00000 0.00000
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103 8PZ 0.00000 0.00000 0.05535 0.00000 0.00000
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104 9PX 2.01393 0.00000 0.00000 0.00000 2.26712
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105 9PY 0.00000 1.25694 0.00000 0.00000 0.00000
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106 9PZ 0.00000 0.00000 2.74190 0.00000 0.00000
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107 10PX 2.34757 0.00000 0.00000 0.00000 3.16793
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108 10PY 0.00000 -0.19441 0.00000 0.00000 0.00000
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109 10PZ 0.00000 0.00000 -6.35094 0.00000 0.00000
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110 11PX 0.59286 0.00000 0.00000 0.00000 0.08116
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111 11PY 0.00000 -0.70813 0.00000 0.00000 0.00000
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112 11PZ 0.00000 0.00000 -0.42676 0.00000 0.00000
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113 12D 0 0.00000 0.00000 -0.01555 0.00000 0.00000
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114 12D+1 -0.00877 0.00000 0.00000 0.00000 -0.01053
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115 12D-1 0.00000 -0.00404 0.00000 0.00000 0.00000
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116 12D+2 0.00000 0.00000 -0.00098 0.00000 0.00000
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117 12D-2 0.00000 0.00000 0.00000 0.04676 0.00000
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118 13D 0 0.00000 0.00000 0.02015 0.00000 0.00000
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119 13D+1 -0.11025 0.00000 0.00000 0.00000 0.07280
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120 13D-1 0.00000 0.17712 0.00000 0.00000 0.00000
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121 13D+2 0.00000 0.00000 0.18864 0.00000 0.00000
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122 13D-2 0.00000 0.00000 0.00000 -0.15482 0.00000
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123 14D 0 0.00000 0.00000 1.05564 0.00000 0.00000
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124 14D+1 1.54077 0.00000 0.00000 0.00000 -1.19213
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125 14D-1 0.00000 -3.10572 0.00000 0.00000 0.00000
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126 14D+2 0.00000 0.00000 -1.78167 0.00000 0.00000
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127 14D-2 0.00000 0.00000 0.00000 2.22862 0.00000
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128 15D 0 0.00000 0.00000 -0.96771 0.00000 0.00000
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129 15D+1 2.60891 0.00000 0.00000 0.00000 -1.08461
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130 15D-1 0.00000 -3.88273 0.00000 0.00000 0.00000
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131 15D+2 0.00000 0.00000 -4.12191 0.00000 0.00000
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132 15D-2 0.00000 0.00000 0.00000 -0.27938 0.00000
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133 16F 0 0.00000 0.00000 -0.03353 0.00000 0.00000
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134 16F+1 -0.03036 0.00000 0.00000 0.00000 -0.00595
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135 16F-1 0.00000 0.01529 0.00000 0.00000 0.00000
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136 16F+2 0.00000 0.00000 -0.03677 0.00000 0.00000
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137 16F-2 0.00000 0.00000 0.00000 0.02520 0.00000
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138 16F+3 -0.00349 0.00000 0.00000 0.00000 0.00091
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139 16F-3 0.00000 0.00565 0.00000 0.00000 0.00000
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140 17F 0 0.00000 0.00000 0.39649 0.00000 0.00000
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141 17F+1 0.30590 0.00000 0.00000 0.00000 0.08734
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142 17F-1 0.00000 -0.18568 0.00000 0.00000 0.00000
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143 17F+2 0.00000 0.00000 0.30138 0.00000 0.00000
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144 17F-2 0.00000 0.00000 0.00000 -0.30067 0.00000
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145 17F+3 0.01316 0.00000 0.00000 0.00000 -0.22827
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146 17F-3 0.00000 -0.16000 0.00000 0.00000 0.00000
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147 18F 0 0.00000 0.00000 1.82061 0.00000 0.00000
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148 18F+1 1.41503 0.00000 0.00000 0.00000 0.62589
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|
149 18F-1 0.00000 -2.10588 0.00000 0.00000 0.00000
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150 18F+2 0.00000 0.00000 1.90181 0.00000 0.00000
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151 18F-2 0.00000 0.00000 0.00000 -0.80792 0.00000
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|
152 18F+3 0.19256 0.00000 0.00000 0.00000 -2.23342
|
|
153 18F-3 0.00000 -1.26387 0.00000 0.00000 0.00000
|
|
154 19G 0 0.00000 0.00000 0.00840 0.00000 0.00000
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|
155 19G+1 0.00845 0.00000 0.00000 0.00000 -0.00409
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|
156 19G-1 0.00000 -0.01749 0.00000 0.00000 0.00000
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|
157 19G+2 0.00000 0.00000 0.00443 0.00000 0.00000
|
|
158 19G-2 0.00000 0.00000 0.00000 0.01470 0.00000
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|
159 19G+3 0.00944 0.00000 0.00000 0.00000 -0.00501
|
|
160 19G-3 0.00000 -0.00594 0.00000 0.00000 0.00000
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|
161 19G+4 0.00000 0.00000 -0.00989 0.00000 0.00000
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|
162 19G-4 0.00000 0.00000 0.00000 -0.02069 0.00000
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163 20G 0 0.00000 0.00000 0.03650 0.00000 0.00000
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|
164 20G+1 0.28719 0.00000 0.00000 0.00000 0.18263
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|
165 20G-1 0.00000 0.07463 0.00000 0.00000 0.00000
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|
166 20G+2 0.00000 0.00000 -0.12721 0.00000 0.00000
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|
167 20G-2 0.00000 0.00000 0.00000 0.06287 0.00000
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|
168 20G+3 -0.06810 0.00000 0.00000 0.00000 0.51087
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|
169 20G-3 0.00000 0.26482 0.00000 0.00000 0.00000
|
|
170 20G+4 0.00000 0.00000 0.24703 0.00000 0.00000
|
|
171 20G-4 0.00000 0.00000 0.00000 -0.16998 0.00000
|
|
172 21H 0 0.00000 0.00000 0.01149 0.00000 0.00000
|
|
173 21H+1 0.04494 0.00000 0.00000 0.00000 -0.00411
|
|
174 21H-1 0.00000 -0.04677 0.00000 0.00000 0.00000
|
|
175 21H+2 0.00000 0.00000 -0.02746 0.00000 0.00000
|
|
176 21H-2 0.00000 0.00000 0.00000 0.00900 0.00000
|
|
177 21H+3 0.00432 0.00000 0.00000 0.00000 -0.04852
|
|
178 21H-3 0.00000 -0.00873 0.00000 0.00000 0.00000
|
|
179 21H+4 0.00000 0.00000 -0.03963 0.00000 0.00000
|
|
180 21H-4 0.00000 0.00000 0.00000 0.06186 0.00000
|
|
181 21H+5 -0.00346 0.00000 0.00000 0.00000 0.05984
|
|
182 21H-5 0.00000 0.01874 0.00000 0.00000 0.00000
|
|
183 3 H 1S 0.00000 0.02581 0.00564 0.00000 0.00000
|
|
184 2S 0.00000 0.00434 0.11701 0.00000 0.00000
|
|
185 3S 0.00000 -2.83890 -5.75411 0.00000 0.00000
|
|
186 4S 0.00000 -1.69727 -7.37654 0.00000 0.00000
|
|
187 5S 0.00000 0.88407 -0.15327 0.00000 0.00000
|
|
188 6PX 0.00811 0.00000 0.00000 0.01784 -0.00647
|
|
189 6PY 0.00000 -0.00076 -0.00395 0.00000 0.00000
|
|
190 6PZ 0.00000 -0.01098 0.00159 0.00000 0.00000
|
|
191 7PX -0.03632 0.00000 0.00000 -0.02473 0.09515
|
|
192 7PY 0.00000 0.02568 0.03091 0.00000 0.00000
|
|
193 7PZ 0.00000 0.07428 -0.00036 0.00000 0.00000
|
|
194 8PX 0.22877 0.00000 0.00000 -0.18487 -0.98074
|
|
195 8PY 0.00000 0.90934 1.19098 0.00000 0.00000
|
|
196 8PZ 0.00000 -1.28689 -0.98668 0.00000 0.00000
|
|
197 9PX 0.08315 0.00000 0.00000 -0.96448 -2.43210
|
|
198 9PY 0.00000 -0.42345 1.35256 0.00000 0.00000
|
|
199 9PZ 0.00000 -0.09142 -1.41536 0.00000 0.00000
|
|
200 10D 0 0.00000 0.00923 0.00002 0.00000 0.00000
|
|
201 10D+1 0.00503 0.00000 0.00000 0.01945 0.02256
|
|
202 10D-1 0.00000 -0.00146 -0.01483 0.00000 0.00000
|
|
203 10D+2 0.00000 -0.00868 0.00523 0.00000 0.00000
|
|
204 10D-2 -0.00031 0.00000 0.00000 -0.02368 -0.01525
|
|
205 11D 0 0.00000 -0.04151 -0.01012 0.00000 0.00000
|
|
206 11D+1 -0.01911 0.00000 0.00000 -0.10442 -0.12609
|
|
207 11D-1 0.00000 0.09085 0.17784 0.00000 0.00000
|
|
208 11D+2 0.00000 0.09718 0.05985 0.00000 0.00000
|
|
209 11D-2 -0.01152 0.00000 0.00000 0.13019 0.11522
|
|
210 12D 0 0.00000 -0.18189 -0.15553 0.00000 0.00000
|
|
211 12D+1 0.14318 0.00000 0.00000 -0.26301 -0.56126
|
|
212 12D-1 0.00000 0.42238 -0.16726 0.00000 0.00000
|
|
213 12D+2 0.00000 -0.16258 -0.08003 0.00000 0.00000
|
|
214 12D-2 -0.05452 0.00000 0.00000 0.50755 1.06092
|
|
215 13F 0 0.00000 0.00059 0.00355 0.00000 0.00000
|
|
216 13F+1 0.00219 0.00000 0.00000 -0.00049 0.00383
|
|
217 13F-1 0.00000 0.00073 0.00697 0.00000 0.00000
|
|
218 13F+2 0.00000 0.00710 0.01846 0.00000 0.00000
|
|
219 13F-2 0.00030 0.00000 0.00000 -0.00741 -0.00643
|
|
220 13F+3 -0.00475 0.00000 0.00000 -0.00754 -0.00244
|
|
221 13F-3 0.00000 -0.00064 -0.00928 0.00000 0.00000
|
|
222 14F 0 0.00000 0.01990 -0.03455 0.00000 0.00000
|
|
223 14F+1 -0.01236 0.00000 0.00000 -0.02782 -0.04198
|
|
224 14F-1 0.00000 0.04464 0.01401 0.00000 0.00000
|
|
225 14F+2 0.00000 -0.00560 -0.07351 0.00000 0.00000
|
|
226 14F-2 -0.00720 0.00000 0.00000 0.17903 0.21219
|
|
227 14F+3 0.01007 0.00000 0.00000 0.16369 0.17945
|
|
228 14F-3 0.00000 0.00852 0.04334 0.00000 0.00000
|
|
229 15G 0 0.00000 0.00327 -0.00152 0.00000 0.00000
|
|
230 15G+1 -0.00032 0.00000 0.00000 0.00162 0.00430
|
|
231 15G-1 0.00000 -0.00043 0.00520 0.00000 0.00000
|
|
232 15G+2 0.00000 0.00116 0.00044 0.00000 0.00000
|
|
233 15G-2 0.00044 0.00000 0.00000 0.00655 0.00397
|
|
234 15G+3 0.00088 0.00000 0.00000 0.01209 0.01280
|
|
235 15G-3 0.00000 0.00229 0.00286 0.00000 0.00000
|
|
236 15G+4 0.00000 0.00282 0.00076 0.00000 0.00000
|
|
237 15G-4 0.00007 0.00000 0.00000 -0.00738 -0.00926
|
|
238 4 H 1S 0.00000 -0.02581 0.00564 0.00000 0.00000
|
|
239 2S 0.00000 -0.00434 0.11701 0.00000 0.00000
|
|
240 3S 0.00000 2.83890 -5.75411 0.00000 0.00000
|
|
241 4S 0.00000 1.69727 -7.37654 0.00000 0.00000
|
|
242 5S 0.00000 -0.88407 -0.15327 0.00000 0.00000
|
|
243 6PX 0.00811 0.00000 0.00000 -0.01784 -0.00647
|
|
244 6PY 0.00000 -0.00076 0.00395 0.00000 0.00000
|
|
245 6PZ 0.00000 0.01098 0.00159 0.00000 0.00000
|
|
246 7PX -0.03632 0.00000 0.00000 0.02473 0.09515
|
|
247 7PY 0.00000 0.02568 -0.03091 0.00000 0.00000
|
|
248 7PZ 0.00000 -0.07428 -0.00036 0.00000 0.00000
|
|
249 8PX 0.22877 0.00000 0.00000 0.18487 -0.98074
|
|
250 8PY 0.00000 0.90934 -1.19098 0.00000 0.00000
|
|
251 8PZ 0.00000 1.28689 -0.98668 0.00000 0.00000
|
|
252 9PX 0.08315 0.00000 0.00000 0.96448 -2.43210
|
|
253 9PY 0.00000 -0.42345 -1.35256 0.00000 0.00000
|
|
254 9PZ 0.00000 0.09142 -1.41536 0.00000 0.00000
|
|
255 10D 0 0.00000 -0.00923 0.00002 0.00000 0.00000
|
|
256 10D+1 0.00503 0.00000 0.00000 -0.01945 0.02256
|
|
257 10D-1 0.00000 -0.00146 0.01483 0.00000 0.00000
|
|
258 10D+2 0.00000 0.00868 0.00523 0.00000 0.00000
|
|
259 10D-2 0.00031 0.00000 0.00000 -0.02368 0.01525
|
|
260 11D 0 0.00000 0.04151 -0.01012 0.00000 0.00000
|
|
261 11D+1 -0.01911 0.00000 0.00000 0.10442 -0.12609
|
|
262 11D-1 0.00000 0.09085 -0.17784 0.00000 0.00000
|
|
263 11D+2 0.00000 -0.09718 0.05985 0.00000 0.00000
|
|
264 11D-2 0.01152 0.00000 0.00000 0.13019 -0.11522
|
|
265 12D 0 0.00000 0.18189 -0.15553 0.00000 0.00000
|
|
266 12D+1 0.14318 0.00000 0.00000 0.26301 -0.56126
|
|
267 12D-1 0.00000 0.42238 0.16726 0.00000 0.00000
|
|
268 12D+2 0.00000 0.16258 -0.08003 0.00000 0.00000
|
|
269 12D-2 0.05452 0.00000 0.00000 0.50755 -1.06092
|
|
270 13F 0 0.00000 -0.00059 0.00355 0.00000 0.00000
|
|
271 13F+1 0.00219 0.00000 0.00000 0.00049 0.00383
|
|
272 13F-1 0.00000 0.00073 -0.00697 0.00000 0.00000
|
|
273 13F+2 0.00000 -0.00710 0.01846 0.00000 0.00000
|
|
274 13F-2 -0.00030 0.00000 0.00000 -0.00741 0.00643
|
|
275 13F+3 -0.00475 0.00000 0.00000 0.00754 -0.00244
|
|
276 13F-3 0.00000 -0.00064 0.00928 0.00000 0.00000
|
|
277 14F 0 0.00000 -0.01990 -0.03455 0.00000 0.00000
|
|
278 14F+1 -0.01236 0.00000 0.00000 0.02782 -0.04198
|
|
279 14F-1 0.00000 0.04464 -0.01401 0.00000 0.00000
|
|
280 14F+2 0.00000 0.00560 -0.07351 0.00000 0.00000
|
|
281 14F-2 0.00720 0.00000 0.00000 0.17903 -0.21219
|
|
282 14F+3 0.01007 0.00000 0.00000 -0.16369 0.17945
|
|
283 14F-3 0.00000 0.00852 -0.04334 0.00000 0.00000
|
|
284 15G 0 0.00000 -0.00327 -0.00152 0.00000 0.00000
|
|
285 15G+1 -0.00032 0.00000 0.00000 -0.00162 0.00430
|
|
286 15G-1 0.00000 -0.00043 -0.00520 0.00000 0.00000
|
|
287 15G+2 0.00000 -0.00116 0.00044 0.00000 0.00000
|
|
288 15G-2 -0.00044 0.00000 0.00000 0.00655 -0.00397
|
|
289 15G+3 0.00088 0.00000 0.00000 -0.01209 0.01280
|
|
290 15G-3 0.00000 0.00229 -0.00286 0.00000 0.00000
|
|
291 15G+4 0.00000 -0.00282 0.00076 0.00000 0.00000
|
|
292 15G-4 -0.00007 0.00000 0.00000 -0.00738 0.00926
|
|
46 47 48 49 50
|
|
(B1)--V (B2)--V (A1)--V (A2)--V (A1)--V
|
|
Eigenvalues -- 1.51810 1.53898 1.54827 1.56137 1.59928
|
|
1 1 O 1S 0.00000 0.00000 -0.00466 0.00000 -0.01876
|
|
2 2S 0.00000 0.00000 0.01342 0.00000 0.06137
|
|
3 3S 0.00000 0.00000 0.01810 0.00000 0.11151
|
|
4 4S 0.00000 0.00000 0.23103 0.00000 -0.04232
|
|
5 5S 0.00000 0.00000 -4.38673 0.00000 -6.25160
|
|
6 6S 0.00000 0.00000 -3.90444 0.00000 -5.12005
|
|
7 7PX -0.01753 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.04248 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 -0.02526 0.00000 -0.04780
|
|
10 8PX -0.02877 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 -0.00090 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 -0.11690 0.00000 -0.20804
|
|
13 9PX -0.08541 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.36696 0.00000 0.00000 0.00000
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284 15G 0 0.00000 0.00540 -0.00152 0.00000 0.00195
|
|
285 15G+1 -0.00032 0.00000 0.00000 -0.00181 0.00000
|
|
286 15G-1 0.00000 -0.01026 0.00258 0.00000 -0.00856
|
|
287 15G+2 0.00000 0.00954 -0.00200 0.00000 0.00374
|
|
288 15G-2 0.00218 0.00000 0.00000 -0.00878 0.00000
|
|
289 15G+3 -0.00205 0.00000 0.00000 0.00909 0.00000
|
|
290 15G-3 0.00000 -0.00183 -0.00007 0.00000 -0.00339
|
|
291 15G+4 0.00000 0.00370 -0.00032 0.00000 0.00147
|
|
292 15G-4 0.00181 0.00000 0.00000 0.00473 0.00000
|
|
51 52 53 54 55
|
|
(B1)--V (B2)--V (A1)--V (A2)--V (B2)--V
|
|
Eigenvalues -- 1.65672 1.70248 1.79080 1.80024 1.87359
|
|
1 1 O 1S 0.00000 0.00000 -0.01733 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.04631 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.04497 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.33188 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -3.85151 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 -1.90011 0.00000 0.00000
|
|
7 7PX -0.15792 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 -0.06571 0.00000 0.00000 0.09273
|
|
9 7PZ 0.00000 0.00000 -0.02793 0.00000 0.00000
|
|
10 8PX -0.06480 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 -0.01310 0.00000 0.00000 0.10499
|
|
12 8PZ 0.00000 0.00000 -0.20226 0.00000 0.00000
|
|
13 9PX -1.19183 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 -0.49806 0.00000 0.00000 0.56534
|
|
15 9PZ 0.00000 0.00000 0.92609 0.00000 0.00000
|
|
16 10PX 2.93853 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 -1.71291 0.00000 0.00000 -5.71056
|
|
18 10PZ 0.00000 0.00000 1.29653 0.00000 0.00000
|
|
19 11PX -0.83314 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 -0.10465 0.00000 0.00000 0.16133
|
|
21 11PZ 0.00000 0.00000 -0.27516 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 -0.00311 0.00000 0.00000
|
|
23 12D+1 -0.01029 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 -0.00323 0.00000 0.00000 0.01533
|
|
25 12D+2 0.00000 0.00000 -0.00216 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00963 0.00000
|
|
27 13D 0 0.00000 0.00000 0.02398 0.00000 0.00000
|
|
28 13D+1 0.05360 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00645 0.00000 0.00000 -0.09285
|
|
30 13D+2 0.00000 0.00000 0.01655 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 -0.04099 0.00000
|
|
32 14D 0 0.00000 0.00000 -0.49149 0.00000 0.00000
|
|
33 14D+1 -0.25379 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 -0.00234 0.00000 0.00000 0.65676
|
|
35 14D+2 0.00000 0.00000 -0.04231 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.18555 0.00000
|
|
37 15D 0 0.00000 0.00000 0.66546 0.00000 0.00000
|
|
38 15D+1 -0.57234 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 1.68643 0.00000 0.00000 3.02732
|
|
40 15D+2 0.00000 0.00000 0.65704 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 -0.55762 0.00000
|
|
42 16F 0 0.00000 0.00000 -0.00676 0.00000 0.00000
|
|
43 16F+1 -0.00843 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00082 0.00000 0.00000 0.01813
|
|
45 16F+2 0.00000 0.00000 -0.00201 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00076 0.00000
|
|
47 16F+3 -0.00174 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 -0.00483 0.00000 0.00000 0.00380
|
|
49 17F 0 0.00000 0.00000 0.07847 0.00000 0.00000
|
|
50 17F+1 0.03848 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00320 0.00000 0.00000 -0.09199
|
|
52 17F+2 0.00000 0.00000 0.01348 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 -0.01298 0.00000
|
|
54 17F+3 0.00263 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.01632 0.00000 0.00000 -0.01238
|
|
56 18F 0 0.00000 0.00000 -0.08105 0.00000 0.00000
|
|
57 18F+1 0.24199 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 -0.21554 0.00000 0.00000 -0.78269
|
|
59 18F+2 0.00000 0.00000 -0.13127 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 -0.09644 0.00000
|
|
61 18F+3 -0.02710 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 -0.11358 0.00000 0.00000 0.06374
|
|
63 19G 0 0.00000 0.00000 -0.00888 0.00000 0.00000
|
|
64 19G+1 0.00670 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 -0.00432 0.00000 0.00000 -0.00966
|
|
66 19G+2 0.00000 0.00000 -0.00349 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 -0.00296 0.00000
|
|
68 19G+3 -0.00027 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 -0.00241 0.00000 0.00000 -0.00026
|
|
70 19G+4 0.00000 0.00000 -0.00030 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
72 20G 0 0.00000 0.00000 0.01375 0.00000 0.00000
|
|
73 20G+1 -0.07023 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.03975 0.00000 0.00000 0.13937
|
|
75 20G+2 0.00000 0.00000 0.01929 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.03140 0.00000
|
|
77 20G+3 0.00360 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.01857 0.00000 0.00000 0.00052
|
|
79 20G+4 0.00000 0.00000 0.00151 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00009 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00241 0.00000 0.00000
|
|
82 21H+1 0.00810 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 -0.00536 0.00000 0.00000 -0.00953
|
|
84 21H+2 0.00000 0.00000 0.00280 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 -0.00283 0.00000
|
|
86 21H+3 -0.00104 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 -0.00212 0.00000 0.00000 -0.00163
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 -0.00014 0.00000
|
|
90 21H+5 -0.00010 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 -0.00020 0.00000 0.00000 0.00015
|
|
92 2 C 1S 0.00000 0.00000 0.07265 0.00000 0.00000
|
|
93 2S 0.00000 0.00000 -0.17177 0.00000 0.00000
|
|
94 3S 0.00000 0.00000 -0.03294 0.00000 0.00000
|
|
95 4S 0.00000 0.00000 -4.68457 0.00000 0.00000
|
|
96 5S 0.00000 0.00000 24.10308 0.00000 0.00000
|
|
97 6S 0.00000 0.00000 5.73790 0.00000 0.00000
|
|
98 7PX 0.01470 0.00000 0.00000 0.00000 0.00000
|
|
99 7PY 0.00000 0.09851 0.00000 0.00000 0.03355
|
|
100 7PZ 0.00000 0.00000 -0.00828 0.00000 0.00000
|
|
101 8PX 0.05279 0.00000 0.00000 0.00000 0.00000
|
|
102 8PY 0.00000 -0.92886 0.00000 0.00000 0.25418
|
|
103 8PZ 0.00000 0.00000 -0.17808 0.00000 0.00000
|
|
104 9PX -0.19935 0.00000 0.00000 0.00000 0.00000
|
|
105 9PY 0.00000 8.13956 0.00000 0.00000 -2.75423
|
|
106 9PZ 0.00000 0.00000 -2.03125 0.00000 0.00000
|
|
107 10PX 0.35412 0.00000 0.00000 0.00000 0.00000
|
|
108 10PY 0.00000 21.44209 0.00000 0.00000 2.65147
|
|
109 10PZ 0.00000 0.00000 -1.26112 0.00000 0.00000
|
|
110 11PX 0.29965 0.00000 0.00000 0.00000 0.00000
|
|
111 11PY 0.00000 -0.82190 0.00000 0.00000 -1.28381
|
|
112 11PZ 0.00000 0.00000 -0.14324 0.00000 0.00000
|
|
113 12D 0 0.00000 0.00000 -0.01464 0.00000 0.00000
|
|
114 12D+1 0.01555 0.00000 0.00000 0.00000 0.00000
|
|
115 12D-1 0.00000 0.02563 0.00000 0.00000 0.00504
|
|
116 12D+2 0.00000 0.00000 0.03772 0.00000 0.00000
|
|
117 12D-2 0.00000 0.00000 0.00000 0.00600 0.00000
|
|
118 13D 0 0.00000 0.00000 -0.03227 0.00000 0.00000
|
|
119 13D+1 0.02075 0.00000 0.00000 0.00000 0.00000
|
|
120 13D-1 0.00000 0.09317 0.00000 0.00000 -0.22215
|
|
121 13D+2 0.00000 0.00000 -0.08480 0.00000 0.00000
|
|
122 13D-2 0.00000 0.00000 0.00000 0.09251 0.00000
|
|
123 14D 0 0.00000 0.00000 0.37542 0.00000 0.00000
|
|
124 14D+1 -0.70013 0.00000 0.00000 0.00000 0.00000
|
|
125 14D-1 0.00000 -4.76401 0.00000 0.00000 5.81249
|
|
126 14D+2 0.00000 0.00000 -2.25025 0.00000 0.00000
|
|
127 14D-2 0.00000 0.00000 0.00000 -1.72683 0.00000
|
|
128 15D 0 0.00000 0.00000 -0.18372 0.00000 0.00000
|
|
129 15D+1 -0.82329 0.00000 0.00000 0.00000 0.00000
|
|
130 15D-1 0.00000 -7.31311 0.00000 0.00000 1.74912
|
|
131 15D+2 0.00000 0.00000 -2.52725 0.00000 0.00000
|
|
132 15D-2 0.00000 0.00000 0.00000 -0.96281 0.00000
|
|
133 16F 0 0.00000 0.00000 -0.05896 0.00000 0.00000
|
|
134 16F+1 0.03540 0.00000 0.00000 0.00000 0.00000
|
|
135 16F-1 0.00000 -0.02759 0.00000 0.00000 -0.00566
|
|
136 16F+2 0.00000 0.00000 -0.07108 0.00000 0.00000
|
|
137 16F-2 0.00000 0.00000 0.00000 -0.03289 0.00000
|
|
138 16F+3 -0.00338 0.00000 0.00000 0.00000 0.00000
|
|
139 16F-3 0.00000 0.00701 0.00000 0.00000 -0.00936
|
|
140 17F 0 0.00000 0.00000 0.65822 0.00000 0.00000
|
|
141 17F+1 -0.25692 0.00000 0.00000 0.00000 0.00000
|
|
142 17F-1 0.00000 0.43706 0.00000 0.00000 -0.01466
|
|
143 17F+2 0.00000 0.00000 0.67520 0.00000 0.00000
|
|
144 17F-2 0.00000 0.00000 0.00000 0.33793 0.00000
|
|
145 17F+3 -0.01867 0.00000 0.00000 0.00000 0.00000
|
|
146 17F-3 0.00000 -0.32534 0.00000 0.00000 0.18418
|
|
147 18F 0 0.00000 0.00000 1.64076 0.00000 0.00000
|
|
148 18F+1 -0.10803 0.00000 0.00000 0.00000 0.00000
|
|
149 18F-1 0.00000 3.49393 0.00000 0.00000 0.80717
|
|
150 18F+2 0.00000 0.00000 -0.16034 0.00000 0.00000
|
|
151 18F-2 0.00000 0.00000 0.00000 1.77107 0.00000
|
|
152 18F+3 -0.87835 0.00000 0.00000 0.00000 0.00000
|
|
153 18F-3 0.00000 -1.71063 0.00000 0.00000 0.70596
|
|
154 19G 0 0.00000 0.00000 0.00970 0.00000 0.00000
|
|
155 19G+1 -0.01029 0.00000 0.00000 0.00000 0.00000
|
|
156 19G-1 0.00000 0.01676 0.00000 0.00000 -0.01429
|
|
157 19G+2 0.00000 0.00000 -0.00199 0.00000 0.00000
|
|
158 19G-2 0.00000 0.00000 0.00000 0.02427 0.00000
|
|
159 19G+3 -0.01235 0.00000 0.00000 0.00000 0.00000
|
|
160 19G-3 0.00000 0.01073 0.00000 0.00000 -0.01272
|
|
161 19G+4 0.00000 0.00000 0.02087 0.00000 0.00000
|
|
162 19G-4 0.00000 0.00000 0.00000 0.00514 0.00000
|
|
163 20G 0 0.00000 0.00000 0.08374 0.00000 0.00000
|
|
164 20G+1 -0.11516 0.00000 0.00000 0.00000 0.00000
|
|
165 20G-1 0.00000 0.16433 0.00000 0.00000 0.68515
|
|
166 20G+2 0.00000 0.00000 -0.17564 0.00000 0.00000
|
|
167 20G-2 0.00000 0.00000 0.00000 -0.36807 0.00000
|
|
168 20G+3 0.17823 0.00000 0.00000 0.00000 0.00000
|
|
169 20G-3 0.00000 0.53954 0.00000 0.00000 -0.25463
|
|
170 20G+4 0.00000 0.00000 0.07751 0.00000 0.00000
|
|
171 20G-4 0.00000 0.00000 0.00000 0.22335 0.00000
|
|
172 21H 0 0.00000 0.00000 0.03825 0.00000 0.00000
|
|
173 21H+1 -0.02621 0.00000 0.00000 0.00000 0.00000
|
|
174 21H-1 0.00000 -0.02204 0.00000 0.00000 0.11810
|
|
175 21H+2 0.00000 0.00000 -0.01679 0.00000 0.00000
|
|
176 21H-2 0.00000 0.00000 0.00000 -0.00961 0.00000
|
|
177 21H+3 -0.01574 0.00000 0.00000 0.00000 0.00000
|
|
178 21H-3 0.00000 -0.05587 0.00000 0.00000 0.05695
|
|
179 21H+4 0.00000 0.00000 -0.01353 0.00000 0.00000
|
|
180 21H-4 0.00000 0.00000 0.00000 -0.05095 0.00000
|
|
181 21H+5 0.01706 0.00000 0.00000 0.00000 0.00000
|
|
182 21H-5 0.00000 0.02855 0.00000 0.00000 -0.00550
|
|
183 3 H 1S 0.00000 -0.01931 -0.00649 0.00000 -0.01328
|
|
184 2S 0.00000 0.40623 0.27788 0.00000 -0.24828
|
|
185 3S 0.00000 -10.31504 -4.51396 0.00000 4.07558
|
|
186 4S 0.00000 -17.42527 -8.86108 0.00000 0.42690
|
|
187 5S 0.00000 1.96057 0.06788 0.00000 1.02345
|
|
188 6PX -0.01317 0.00000 0.00000 0.00476 0.00000
|
|
189 6PY 0.00000 0.00353 0.00992 0.00000 0.00295
|
|
190 6PZ 0.00000 0.01219 -0.00070 0.00000 0.00513
|
|
191 7PX 0.07306 0.00000 0.00000 -0.07771 0.00000
|
|
192 7PY 0.00000 -0.09389 -0.08404 0.00000 0.03379
|
|
193 7PZ 0.00000 -0.06411 0.04634 0.00000 -0.02928
|
|
194 8PX -0.52446 0.00000 0.00000 0.75698 0.00000
|
|
195 8PY 0.00000 3.32702 1.91423 0.00000 -1.91900
|
|
196 8PZ 0.00000 -1.27612 -1.11058 0.00000 0.83396
|
|
197 9PX -0.61115 0.00000 0.00000 1.81898 0.00000
|
|
198 9PY 0.00000 5.67347 2.72632 0.00000 -1.00916
|
|
199 9PZ 0.00000 -1.61882 -3.35060 0.00000 -0.10431
|
|
200 10D 0 0.00000 0.01124 0.01094 0.00000 0.03643
|
|
201 10D+1 -0.01126 0.00000 0.00000 -0.03132 0.00000
|
|
202 10D-1 0.00000 -0.02460 0.00308 0.00000 0.01742
|
|
203 10D+2 0.00000 -0.02823 -0.02844 0.00000 -0.00439
|
|
204 10D-2 -0.01170 0.00000 0.00000 -0.02811 0.00000
|
|
205 11D 0 0.00000 -0.03765 -0.02683 0.00000 -0.21889
|
|
206 11D+1 0.04219 0.00000 0.00000 0.16303 0.00000
|
|
207 11D-1 0.00000 0.29801 0.09093 0.00000 -0.16516
|
|
208 11D+2 0.00000 0.26915 0.23739 0.00000 -0.09904
|
|
209 11D-2 0.07178 0.00000 0.00000 0.10163 0.00000
|
|
210 12D 0 0.00000 0.95617 0.05930 0.00000 0.05909
|
|
211 12D+1 -0.41203 0.00000 0.00000 0.06892 0.00000
|
|
212 12D-1 0.00000 0.20513 1.23429 0.00000 0.03179
|
|
213 12D+2 0.00000 0.85902 -0.00483 0.00000 -1.10982
|
|
214 12D-2 0.13910 0.00000 0.00000 -1.81812 0.00000
|
|
215 13F 0 0.00000 0.01048 0.00740 0.00000 -0.00206
|
|
216 13F+1 -0.00294 0.00000 0.00000 0.00412 0.00000
|
|
217 13F-1 0.00000 0.01017 -0.00471 0.00000 -0.00283
|
|
218 13F+2 0.00000 0.01366 0.00980 0.00000 -0.00927
|
|
219 13F-2 0.00057 0.00000 0.00000 0.00586 0.00000
|
|
220 13F+3 0.00349 0.00000 0.00000 0.00476 0.00000
|
|
221 13F-3 0.00000 -0.00790 -0.01147 0.00000 0.00206
|
|
222 14F 0 0.00000 0.03415 0.04958 0.00000 -0.04850
|
|
223 14F+1 0.00718 0.00000 0.00000 -0.02798 0.00000
|
|
224 14F-1 0.00000 -0.09021 0.08816 0.00000 0.12650
|
|
225 14F+2 0.00000 0.05703 0.08768 0.00000 -0.02264
|
|
226 14F-2 0.03747 0.00000 0.00000 -0.16671 0.00000
|
|
227 14F+3 0.01915 0.00000 0.00000 -0.19947 0.00000
|
|
228 14F-3 0.00000 -0.09373 0.00202 0.00000 0.12533
|
|
229 15G 0 0.00000 -0.00062 0.00569 0.00000 0.00197
|
|
230 15G+1 0.00049 0.00000 0.00000 -0.00399 0.00000
|
|
231 15G-1 0.00000 -0.00480 -0.00406 0.00000 0.00549
|
|
232 15G+2 0.00000 -0.00344 0.00626 0.00000 0.00405
|
|
233 15G-2 0.00195 0.00000 0.00000 0.00067 0.00000
|
|
234 15G+3 0.00164 0.00000 0.00000 -0.01312 0.00000
|
|
235 15G-3 0.00000 -0.00408 -0.00301 0.00000 0.00472
|
|
236 15G+4 0.00000 -0.00473 0.00253 0.00000 0.00332
|
|
237 15G-4 -0.00029 0.00000 0.00000 0.01227 0.00000
|
|
238 4 H 1S 0.00000 0.01931 -0.00649 0.00000 0.01328
|
|
239 2S 0.00000 -0.40623 0.27788 0.00000 0.24828
|
|
240 3S 0.00000 10.31504 -4.51396 0.00000 -4.07558
|
|
241 4S 0.00000 17.42527 -8.86108 0.00000 -0.42690
|
|
242 5S 0.00000 -1.96057 0.06788 0.00000 -1.02345
|
|
243 6PX -0.01317 0.00000 0.00000 -0.00476 0.00000
|
|
244 6PY 0.00000 0.00353 -0.00992 0.00000 0.00295
|
|
245 6PZ 0.00000 -0.01219 -0.00070 0.00000 -0.00513
|
|
246 7PX 0.07306 0.00000 0.00000 0.07771 0.00000
|
|
247 7PY 0.00000 -0.09389 0.08404 0.00000 0.03379
|
|
248 7PZ 0.00000 0.06411 0.04634 0.00000 0.02928
|
|
249 8PX -0.52446 0.00000 0.00000 -0.75698 0.00000
|
|
250 8PY 0.00000 3.32702 -1.91423 0.00000 -1.91900
|
|
251 8PZ 0.00000 1.27612 -1.11058 0.00000 -0.83396
|
|
252 9PX -0.61115 0.00000 0.00000 -1.81898 0.00000
|
|
253 9PY 0.00000 5.67347 -2.72632 0.00000 -1.00916
|
|
254 9PZ 0.00000 1.61882 -3.35060 0.00000 0.10431
|
|
255 10D 0 0.00000 -0.01124 0.01094 0.00000 -0.03643
|
|
256 10D+1 -0.01126 0.00000 0.00000 0.03132 0.00000
|
|
257 10D-1 0.00000 -0.02460 -0.00308 0.00000 0.01742
|
|
258 10D+2 0.00000 0.02823 -0.02844 0.00000 0.00439
|
|
259 10D-2 0.01170 0.00000 0.00000 -0.02811 0.00000
|
|
260 11D 0 0.00000 0.03765 -0.02683 0.00000 0.21889
|
|
261 11D+1 0.04219 0.00000 0.00000 -0.16303 0.00000
|
|
262 11D-1 0.00000 0.29801 -0.09093 0.00000 -0.16516
|
|
263 11D+2 0.00000 -0.26915 0.23739 0.00000 0.09904
|
|
264 11D-2 -0.07178 0.00000 0.00000 0.10163 0.00000
|
|
265 12D 0 0.00000 -0.95617 0.05930 0.00000 -0.05909
|
|
266 12D+1 -0.41203 0.00000 0.00000 -0.06892 0.00000
|
|
267 12D-1 0.00000 0.20513 -1.23429 0.00000 0.03179
|
|
268 12D+2 0.00000 -0.85902 -0.00483 0.00000 1.10982
|
|
269 12D-2 -0.13910 0.00000 0.00000 -1.81812 0.00000
|
|
270 13F 0 0.00000 -0.01048 0.00740 0.00000 0.00206
|
|
271 13F+1 -0.00294 0.00000 0.00000 -0.00412 0.00000
|
|
272 13F-1 0.00000 0.01017 0.00471 0.00000 -0.00283
|
|
273 13F+2 0.00000 -0.01366 0.00980 0.00000 0.00927
|
|
274 13F-2 -0.00057 0.00000 0.00000 0.00586 0.00000
|
|
275 13F+3 0.00349 0.00000 0.00000 -0.00476 0.00000
|
|
276 13F-3 0.00000 -0.00790 0.01147 0.00000 0.00206
|
|
277 14F 0 0.00000 -0.03415 0.04958 0.00000 0.04850
|
|
278 14F+1 0.00718 0.00000 0.00000 0.02798 0.00000
|
|
279 14F-1 0.00000 -0.09021 -0.08816 0.00000 0.12650
|
|
280 14F+2 0.00000 -0.05703 0.08768 0.00000 0.02264
|
|
281 14F-2 -0.03747 0.00000 0.00000 -0.16671 0.00000
|
|
282 14F+3 0.01915 0.00000 0.00000 0.19947 0.00000
|
|
283 14F-3 0.00000 -0.09373 -0.00202 0.00000 0.12533
|
|
284 15G 0 0.00000 0.00062 0.00569 0.00000 -0.00197
|
|
285 15G+1 0.00049 0.00000 0.00000 0.00399 0.00000
|
|
286 15G-1 0.00000 -0.00480 0.00406 0.00000 0.00549
|
|
287 15G+2 0.00000 0.00344 0.00626 0.00000 -0.00405
|
|
288 15G-2 -0.00195 0.00000 0.00000 0.00067 0.00000
|
|
289 15G+3 0.00164 0.00000 0.00000 0.01312 0.00000
|
|
290 15G-3 0.00000 -0.00408 0.00301 0.00000 0.00472
|
|
291 15G+4 0.00000 0.00473 0.00253 0.00000 -0.00332
|
|
292 15G-4 0.00029 0.00000 0.00000 0.01227 0.00000
|
|
56 57 58 59 60
|
|
(A1)--V (B1)--V (A1)--V (B2)--V (B1)--V
|
|
Eigenvalues -- 1.89857 1.91138 1.99547 1.99649 2.00421
|
|
1 1 O 1S -0.02919 0.00000 0.02051 0.00000 0.00000
|
|
2 2S 0.04061 0.00000 -0.03472 0.00000 0.00000
|
|
3 3S -0.02975 0.00000 0.01097 0.00000 0.00000
|
|
4 4S -1.08567 0.00000 0.12039 0.00000 0.00000
|
|
5 5S 11.83870 0.00000 -1.67737 0.00000 0.00000
|
|
6 6S 21.53561 0.00000 -7.28475 0.00000 0.00000
|
|
7 7PX 0.00000 -0.01617 0.00000 0.00000 -0.01776
|
|
8 7PY 0.00000 0.00000 0.00000 0.07039 0.00000
|
|
9 7PZ -0.00972 0.00000 -0.01267 0.00000 0.00000
|
|
10 8PX 0.00000 -0.04537 0.00000 0.00000 -0.02281
|
|
11 8PY 0.00000 0.00000 0.00000 0.04571 0.00000
|
|
12 8PZ 0.32680 0.00000 -0.02926 0.00000 0.00000
|
|
13 9PX 0.00000 -0.09125 0.00000 0.00000 -0.26767
|
|
14 9PY 0.00000 0.00000 0.00000 0.44986 0.00000
|
|
15 9PZ -2.60827 0.00000 0.12835 0.00000 0.00000
|
|
16 10PX 0.00000 3.87860 0.00000 0.00000 5.96401
|
|
17 10PY 0.00000 0.00000 0.00000 -0.42853 0.00000
|
|
18 10PZ -10.22573 0.00000 2.63051 0.00000 0.00000
|
|
19 11PX 0.00000 0.15588 0.00000 0.00000 0.60813
|
|
20 11PY 0.00000 0.00000 0.00000 -0.05956 0.00000
|
|
21 11PZ -2.92798 0.00000 0.51614 0.00000 0.00000
|
|
22 12D 0 0.00552 0.00000 -0.00743 0.00000 0.00000
|
|
23 12D+1 0.00000 -0.00941 0.00000 0.00000 -0.00678
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00584 0.00000
|
|
25 12D+2 0.00287 0.00000 -0.00169 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.08568 0.00000 0.04527 0.00000 0.00000
|
|
28 13D+1 0.00000 0.06724 0.00000 0.00000 0.07368
|
|
29 13D-1 0.00000 0.00000 0.00000 -0.00016 0.00000
|
|
30 13D+2 -0.00745 0.00000 -0.00019 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 1.35440 0.00000 -0.36152 0.00000 0.00000
|
|
33 14D+1 0.00000 -0.37608 0.00000 0.00000 -0.40191
|
|
34 14D-1 0.00000 0.00000 0.00000 0.15133 0.00000
|
|
35 14D+2 0.04745 0.00000 -0.02879 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 1.73993 0.00000 0.21723 0.00000 0.00000
|
|
38 15D+1 0.00000 -2.09146 0.00000 0.00000 -3.75753
|
|
39 15D-1 0.00000 0.00000 0.00000 -0.31346 0.00000
|
|
40 15D+2 -0.30152 0.00000 0.07350 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.01221 0.00000 -0.00330 0.00000 0.00000
|
|
43 16F+1 0.00000 -0.00732 0.00000 0.00000 -0.01534
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00779 0.00000
|
|
45 16F+2 0.00195 0.00000 -0.00393 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00791 0.00000 0.00000 -0.00257
|
|
48 16F-3 0.00000 0.00000 0.00000 -0.00420 0.00000
|
|
49 17F 0 -0.13629 0.00000 0.04285 0.00000 0.00000
|
|
50 17F+1 0.00000 0.03608 0.00000 0.00000 0.05990
|
|
51 17F-1 0.00000 0.00000 0.00000 -0.04900 0.00000
|
|
52 17F+2 -0.01210 0.00000 0.02013 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 -0.03464 0.00000 0.00000 0.01102
|
|
55 17F-3 0.00000 0.00000 0.00000 0.01613 0.00000
|
|
56 18F 0 -0.35281 0.00000 0.09584 0.00000 0.00000
|
|
57 18F+1 0.00000 0.54351 0.00000 0.00000 0.88250
|
|
58 18F-1 0.00000 0.00000 0.00000 0.08244 0.00000
|
|
59 18F+2 0.02599 0.00000 -0.10042 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.13791 0.00000 0.00000 -0.02875
|
|
62 18F-3 0.00000 0.00000 0.00000 -0.11237 0.00000
|
|
63 19G 0 0.01057 0.00000 -0.00267 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00538 0.00000 0.00000 0.01631
|
|
65 19G-1 0.00000 0.00000 0.00000 -0.00177 0.00000
|
|
66 19G+2 -0.00093 0.00000 -0.00209 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00097 0.00000 0.00000 0.00096
|
|
69 19G-3 0.00000 0.00000 0.00000 -0.00192 0.00000
|
|
70 19G+4 0.00093 0.00000 0.00097 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.01078 0.00000 -0.01337 0.00000 0.00000
|
|
73 20G+1 0.00000 -0.08084 0.00000 0.00000 -0.17602
|
|
74 20G-1 0.00000 0.00000 0.00000 0.02686 0.00000
|
|
75 20G+2 0.01210 0.00000 0.00578 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 -0.00374 0.00000 0.00000 -0.00726
|
|
78 20G-3 0.00000 0.00000 0.00000 0.01698 0.00000
|
|
79 20G+4 -0.00508 0.00000 -0.00525 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 -0.00407 0.00000 0.00541 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00542 0.00000 0.00000 0.01412
|
|
83 21H-1 0.00000 0.00000 0.00000 -0.00411 0.00000
|
|
84 21H+2 -0.00397 0.00000 0.00338 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00080 0.00000 0.00000 0.00177
|
|
87 21H-3 0.00000 0.00000 0.00000 -0.00152 0.00000
|
|
88 21H+4 0.00077 0.00000 0.00073 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00003 0.00000 0.00000 0.00002
|
|
91 21H-5 0.00000 0.00000 0.00000 -0.00018 0.00000
|
|
92 2 C 1S -0.00319 0.00000 0.03618 0.00000 0.00000
|
|
93 2S -0.05219 0.00000 -0.18442 0.00000 0.00000
|
|
94 3S -0.37540 0.00000 -0.48760 0.00000 0.00000
|
|
95 4S 0.78251 0.00000 -1.89383 0.00000 0.00000
|
|
96 5S 6.82157 0.00000 24.78090 0.00000 0.00000
|
|
97 6S -2.51088 0.00000 10.59605 0.00000 0.00000
|
|
98 7PX 0.00000 -0.02514 0.00000 0.00000 -0.11617
|
|
99 7PY 0.00000 0.00000 0.00000 0.03343 0.00000
|
|
100 7PZ -0.08353 0.00000 0.00397 0.00000 0.00000
|
|
101 8PX 0.00000 -0.27497 0.00000 0.00000 0.15816
|
|
102 8PY 0.00000 0.00000 0.00000 -1.48930 0.00000
|
|
103 8PZ 1.27639 0.00000 0.19642 0.00000 0.00000
|
|
104 9PX 0.00000 1.28908 0.00000 0.00000 -3.43836
|
|
105 9PY 0.00000 0.00000 0.00000 17.66766 0.00000
|
|
106 9PZ -11.47684 0.00000 -3.88275 0.00000 0.00000
|
|
107 10PX 0.00000 -0.36612 0.00000 0.00000 -5.58066
|
|
108 10PY 0.00000 0.00000 0.00000 24.63212 0.00000
|
|
109 10PZ -21.02930 0.00000 -1.61017 0.00000 0.00000
|
|
110 11PX 0.00000 0.47002 0.00000 0.00000 0.39235
|
|
111 11PY 0.00000 0.00000 0.00000 0.20148 0.00000
|
|
112 11PZ 0.12479 0.00000 -0.49037 0.00000 0.00000
|
|
113 12D 0 0.00115 0.00000 0.00000 0.00000 0.00000
|
|
114 12D+1 0.00000 -0.02467 0.00000 0.00000 -0.04476
|
|
115 12D-1 0.00000 0.00000 0.00000 0.03432 0.00000
|
|
116 12D+2 0.00604 0.00000 0.02777 0.00000 0.00000
|
|
117 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 13D 0 0.29640 0.00000 -0.03033 0.00000 0.00000
|
|
119 13D+1 0.00000 0.20011 0.00000 0.00000 0.17710
|
|
120 13D-1 0.00000 0.00000 0.00000 -0.10844 0.00000
|
|
121 13D+2 0.05468 0.00000 -0.12545 0.00000 0.00000
|
|
122 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 14D 0 -7.64381 0.00000 1.02389 0.00000 0.00000
|
|
124 14D+1 0.00000 -3.20989 0.00000 0.00000 -2.58272
|
|
125 14D-1 0.00000 0.00000 0.00000 -9.31236 0.00000
|
|
126 14D+2 -5.37016 0.00000 -2.29882 0.00000 0.00000
|
|
127 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 15D 0 -6.76355 0.00000 3.25895 0.00000 0.00000
|
|
129 15D+1 0.00000 -1.88438 0.00000 0.00000 -1.21074
|
|
130 15D-1 0.00000 0.00000 0.00000 -5.32776 0.00000
|
|
131 15D+2 -3.63585 0.00000 -1.12379 0.00000 0.00000
|
|
132 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 16F 0 0.04030 0.00000 -0.03110 0.00000 0.00000
|
|
134 16F+1 0.00000 0.00905 0.00000 0.00000 0.04830
|
|
135 16F-1 0.00000 0.00000 0.00000 -0.02991 0.00000
|
|
136 16F+2 -0.03159 0.00000 -0.02441 0.00000 0.00000
|
|
137 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 16F+3 0.00000 0.06257 0.00000 0.00000 -0.03291
|
|
139 16F-3 0.00000 0.00000 0.00000 0.07050 0.00000
|
|
140 17F 0 -0.30592 0.00000 0.48199 0.00000 0.00000
|
|
141 17F+1 0.00000 -0.13323 0.00000 0.00000 -0.49111
|
|
142 17F-1 0.00000 0.00000 0.00000 0.41827 0.00000
|
|
143 17F+2 0.67541 0.00000 0.54416 0.00000 0.00000
|
|
144 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 17F+3 0.00000 -0.52272 0.00000 0.00000 0.23281
|
|
146 17F-3 0.00000 0.00000 0.00000 -1.01400 0.00000
|
|
147 18F 0 -0.76172 0.00000 -0.59186 0.00000 0.00000
|
|
148 18F+1 0.00000 -1.59927 0.00000 0.00000 -2.08981
|
|
149 18F-1 0.00000 0.00000 0.00000 -0.09393 0.00000
|
|
150 18F+2 2.34499 0.00000 0.21855 0.00000 0.00000
|
|
151 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 18F+3 0.00000 -0.71522 0.00000 0.00000 0.74534
|
|
153 18F-3 0.00000 0.00000 0.00000 -2.27779 0.00000
|
|
154 19G 0 -0.03710 0.00000 -0.01359 0.00000 0.00000
|
|
155 19G+1 0.00000 0.00251 0.00000 0.00000 -0.01677
|
|
156 19G-1 0.00000 0.00000 0.00000 0.02610 0.00000
|
|
157 19G+2 -0.00076 0.00000 -0.02363 0.00000 0.00000
|
|
158 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 19G+3 0.00000 0.01854 0.00000 0.00000 0.01823
|
|
160 19G-3 0.00000 0.00000 0.00000 0.05236 0.00000
|
|
161 19G+4 0.02216 0.00000 0.00542 0.00000 0.00000
|
|
162 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
163 20G 0 -0.72278 0.00000 0.07051 0.00000 0.00000
|
|
164 20G+1 0.00000 -0.26447 0.00000 0.00000 -0.46978
|
|
165 20G-1 0.00000 0.00000 0.00000 0.52353 0.00000
|
|
166 20G+2 0.03114 0.00000 -0.11276 0.00000 0.00000
|
|
167 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 20G+3 0.00000 0.31072 0.00000 0.00000 -0.26439
|
|
169 20G-3 0.00000 0.00000 0.00000 0.69527 0.00000
|
|
170 20G+4 0.34848 0.00000 0.15530 0.00000 0.00000
|
|
171 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
172 21H 0 -0.14783 0.00000 0.02169 0.00000 0.00000
|
|
173 21H+1 0.00000 -0.06573 0.00000 0.00000 -0.07763
|
|
174 21H-1 0.00000 0.00000 0.00000 -0.04728 0.00000
|
|
175 21H+2 -0.06850 0.00000 0.00820 0.00000 0.00000
|
|
176 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
177 21H+3 0.00000 -0.02875 0.00000 0.00000 0.00550
|
|
178 21H-3 0.00000 0.00000 0.00000 -0.04457 0.00000
|
|
179 21H+4 -0.05460 0.00000 -0.02206 0.00000 0.00000
|
|
180 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
181 21H+5 0.00000 0.02252 0.00000 0.00000 -0.00856
|
|
182 21H-5 0.00000 0.00000 0.00000 0.04416 0.00000
|
|
183 3 H 1S -0.02063 0.00000 -0.02422 -0.03808 0.00000
|
|
184 2S 0.50862 0.00000 0.46025 1.00774 0.00000
|
|
185 3S -9.28975 0.00000 -4.12030 -14.85568 0.00000
|
|
186 4S -11.15718 0.00000 -10.11582 -23.59800 0.00000
|
|
187 5S 0.66143 0.00000 -0.62911 1.03554 0.00000
|
|
188 6PX 0.00000 0.02402 0.00000 0.00000 0.01170
|
|
189 6PY 0.00261 0.00000 0.00947 -0.00269 0.00000
|
|
190 6PZ 0.00703 0.00000 -0.01081 -0.00130 0.00000
|
|
191 7PX 0.00000 -0.05295 0.00000 0.00000 -0.07354
|
|
192 7PY -0.06020 0.00000 -0.13314 -0.14336 0.00000
|
|
193 7PZ 0.07176 0.00000 0.09062 0.12098 0.00000
|
|
194 8PX 0.00000 0.03397 0.00000 0.00000 0.55596
|
|
195 8PY 2.67005 0.00000 1.81135 4.88083 0.00000
|
|
196 8PZ -2.07700 0.00000 -1.23210 -3.51934 0.00000
|
|
197 9PX 0.00000 -2.21528 0.00000 0.00000 1.43628
|
|
198 9PY 3.04452 0.00000 5.20827 8.99751 0.00000
|
|
199 9PZ -4.81960 0.00000 -1.58273 -6.90390 0.00000
|
|
200 10D 0 0.00344 0.00000 -0.02938 -0.00947 0.00000
|
|
201 10D+1 0.00000 -0.01811 0.00000 0.00000 0.01928
|
|
202 10D-1 -0.02323 0.00000 -0.02986 -0.04440 0.00000
|
|
203 10D+2 -0.01356 0.00000 0.02068 -0.02101 0.00000
|
|
204 10D-2 0.00000 -0.00099 0.00000 0.00000 -0.01896
|
|
205 11D 0 -0.02415 0.00000 0.14307 0.05610 0.00000
|
|
206 11D+1 0.00000 0.07801 0.00000 0.00000 -0.08105
|
|
207 11D-1 0.27324 0.00000 0.23304 0.48171 0.00000
|
|
208 11D+2 0.17327 0.00000 -0.04171 0.29352 0.00000
|
|
209 11D-2 0.00000 0.02349 0.00000 0.00000 0.08231
|
|
210 12D 0 -0.99560 0.00000 -0.33074 -0.29420 0.00000
|
|
211 12D+1 0.00000 -1.16803 0.00000 0.00000 0.78102
|
|
212 12D-1 1.86130 0.00000 0.60564 2.52274 0.00000
|
|
213 12D+2 0.17337 0.00000 1.85972 1.90330 0.00000
|
|
214 12D-2 0.00000 1.25673 0.00000 0.00000 -1.06099
|
|
215 13F 0 0.00771 0.00000 0.01006 0.00679 0.00000
|
|
216 13F+1 0.00000 0.00490 0.00000 0.00000 0.00221
|
|
217 13F-1 -0.00529 0.00000 0.00580 0.00220 0.00000
|
|
218 13F+2 0.00197 0.00000 0.00897 0.01417 0.00000
|
|
219 13F-2 0.00000 -0.01020 0.00000 0.00000 0.00088
|
|
220 13F+3 0.00000 -0.01372 0.00000 0.00000 0.00391
|
|
221 13F-3 -0.01371 0.00000 0.00422 -0.00791 0.00000
|
|
222 14F 0 0.01425 0.00000 0.02290 0.14856 0.00000
|
|
223 14F+1 0.00000 -0.04673 0.00000 0.00000 0.00615
|
|
224 14F-1 0.31249 0.00000 -0.00656 0.14530 0.00000
|
|
225 14F+2 0.21017 0.00000 0.11785 0.26044 0.00000
|
|
226 14F-2 0.00000 0.22872 0.00000 0.00000 -0.09259
|
|
227 14F+3 0.00000 0.25370 0.00000 0.00000 -0.08349
|
|
228 14F-3 0.07315 0.00000 -0.17541 -0.15101 0.00000
|
|
229 15G 0 0.01062 0.00000 0.00161 0.00849 0.00000
|
|
230 15G+1 0.00000 0.00352 0.00000 0.00000 -0.00129
|
|
231 15G-1 0.00612 0.00000 -0.00391 -0.00324 0.00000
|
|
232 15G+2 0.01852 0.00000 0.00324 0.00920 0.00000
|
|
233 15G-2 0.00000 0.00669 0.00000 0.00000 -0.00534
|
|
234 15G+3 0.00000 0.01759 0.00000 0.00000 -0.00820
|
|
235 15G-3 -0.00749 0.00000 -0.01065 -0.01224 0.00000
|
|
236 15G+4 0.00482 0.00000 -0.01056 -0.00727 0.00000
|
|
237 15G-4 0.00000 -0.01464 0.00000 0.00000 0.00330
|
|
238 4 H 1S -0.02063 0.00000 -0.02422 0.03808 0.00000
|
|
239 2S 0.50862 0.00000 0.46025 -1.00774 0.00000
|
|
240 3S -9.28975 0.00000 -4.12030 14.85568 0.00000
|
|
241 4S -11.15718 0.00000 -10.11582 23.59800 0.00000
|
|
242 5S 0.66143 0.00000 -0.62911 -1.03554 0.00000
|
|
243 6PX 0.00000 0.02402 0.00000 0.00000 0.01170
|
|
244 6PY -0.00261 0.00000 -0.00947 -0.00269 0.00000
|
|
245 6PZ 0.00703 0.00000 -0.01081 0.00130 0.00000
|
|
246 7PX 0.00000 -0.05295 0.00000 0.00000 -0.07354
|
|
247 7PY 0.06020 0.00000 0.13314 -0.14336 0.00000
|
|
248 7PZ 0.07176 0.00000 0.09062 -0.12098 0.00000
|
|
249 8PX 0.00000 0.03397 0.00000 0.00000 0.55596
|
|
250 8PY -2.67005 0.00000 -1.81135 4.88083 0.00000
|
|
251 8PZ -2.07700 0.00000 -1.23210 3.51934 0.00000
|
|
252 9PX 0.00000 -2.21528 0.00000 0.00000 1.43628
|
|
253 9PY -3.04452 0.00000 -5.20827 8.99751 0.00000
|
|
254 9PZ -4.81960 0.00000 -1.58273 6.90390 0.00000
|
|
255 10D 0 0.00344 0.00000 -0.02938 0.00947 0.00000
|
|
256 10D+1 0.00000 -0.01811 0.00000 0.00000 0.01928
|
|
257 10D-1 0.02323 0.00000 0.02986 -0.04440 0.00000
|
|
258 10D+2 -0.01356 0.00000 0.02068 0.02101 0.00000
|
|
259 10D-2 0.00000 0.00099 0.00000 0.00000 0.01896
|
|
260 11D 0 -0.02415 0.00000 0.14307 -0.05610 0.00000
|
|
261 11D+1 0.00000 0.07801 0.00000 0.00000 -0.08105
|
|
262 11D-1 -0.27324 0.00000 -0.23304 0.48171 0.00000
|
|
263 11D+2 0.17327 0.00000 -0.04171 -0.29352 0.00000
|
|
264 11D-2 0.00000 -0.02349 0.00000 0.00000 -0.08231
|
|
265 12D 0 -0.99560 0.00000 -0.33074 0.29420 0.00000
|
|
266 12D+1 0.00000 -1.16803 0.00000 0.00000 0.78102
|
|
267 12D-1 -1.86130 0.00000 -0.60564 2.52274 0.00000
|
|
268 12D+2 0.17337 0.00000 1.85972 -1.90330 0.00000
|
|
269 12D-2 0.00000 -1.25673 0.00000 0.00000 1.06099
|
|
270 13F 0 0.00771 0.00000 0.01006 -0.00679 0.00000
|
|
271 13F+1 0.00000 0.00490 0.00000 0.00000 0.00221
|
|
272 13F-1 0.00529 0.00000 -0.00580 0.00220 0.00000
|
|
273 13F+2 0.00197 0.00000 0.00897 -0.01417 0.00000
|
|
274 13F-2 0.00000 0.01020 0.00000 0.00000 -0.00088
|
|
275 13F+3 0.00000 -0.01372 0.00000 0.00000 0.00391
|
|
276 13F-3 0.01371 0.00000 -0.00422 -0.00791 0.00000
|
|
277 14F 0 0.01425 0.00000 0.02290 -0.14856 0.00000
|
|
278 14F+1 0.00000 -0.04673 0.00000 0.00000 0.00615
|
|
279 14F-1 -0.31249 0.00000 0.00656 0.14530 0.00000
|
|
280 14F+2 0.21017 0.00000 0.11785 -0.26044 0.00000
|
|
281 14F-2 0.00000 -0.22872 0.00000 0.00000 0.09259
|
|
282 14F+3 0.00000 0.25370 0.00000 0.00000 -0.08349
|
|
283 14F-3 -0.07315 0.00000 0.17541 -0.15101 0.00000
|
|
284 15G 0 0.01062 0.00000 0.00161 -0.00849 0.00000
|
|
285 15G+1 0.00000 0.00352 0.00000 0.00000 -0.00129
|
|
286 15G-1 -0.00612 0.00000 0.00391 -0.00324 0.00000
|
|
287 15G+2 0.01852 0.00000 0.00324 -0.00920 0.00000
|
|
288 15G-2 0.00000 -0.00669 0.00000 0.00000 0.00534
|
|
289 15G+3 0.00000 0.01759 0.00000 0.00000 -0.00820
|
|
290 15G-3 0.00749 0.00000 0.01065 -0.01224 0.00000
|
|
291 15G+4 0.00482 0.00000 -0.01056 0.00727 0.00000
|
|
292 15G-4 0.00000 0.01464 0.00000 0.00000 -0.00330
|
|
61 62 63 64 65
|
|
(B2)--V (A1)--V (A1)--V (A2)--V (A1)--V
|
|
Eigenvalues -- 2.01416 2.01501 2.06500 2.13458 2.20494
|
|
1 1 O 1S 0.00000 -0.02999 0.02693 0.00000 -0.02058
|
|
2 2S 0.00000 0.10024 -0.09087 0.00000 0.03802
|
|
3 3S 0.00000 0.21518 -0.21784 0.00000 0.01868
|
|
4 4S 0.00000 -1.43096 1.38824 0.00000 -0.03536
|
|
5 5S 0.00000 6.82719 -4.67744 0.00000 -2.96441
|
|
6 6S 0.00000 19.24354 -15.26319 0.00000 2.07004
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY -0.07684 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.02116 -0.09412 0.00000 0.03097
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00319 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.13896 -0.19483 0.00000 0.01044
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY -0.86487 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 -0.32228 -0.69765 0.00000 0.76883
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 6.13644 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 -12.49264 12.62074 0.00000 -3.05601
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY -0.05732 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 -2.76596 1.65907 0.00000 -0.09647
|
|
22 12D 0 0.00000 0.01058 -0.02437 0.00000 0.02043
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 -0.01066 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00292 0.00399 0.00000 0.00390
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00585 0.00000
|
|
27 13D 0 0.00000 -0.10971 0.12819 0.00000 -0.10118
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.06616 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 -0.01175 -0.01209 0.00000 -0.01558
|
|
31 13D-2 0.00000 0.00000 0.00000 -0.03199 0.00000
|
|
32 14D 0 0.00000 0.76558 -0.70109 0.00000 0.35398
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 -0.26060 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.09096 0.10253 0.00000 0.10082
|
|
36 14D-2 0.00000 0.00000 0.00000 0.12272 0.00000
|
|
37 15D 0 0.00000 3.91408 -4.46422 0.00000 1.34224
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 -2.77750 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 -0.19367 -0.36161 0.00000 -0.55622
|
|
41 15D-2 0.00000 0.00000 0.00000 -0.84270 0.00000
|
|
42 16F 0 0.00000 0.01903 -0.00423 0.00000 -0.00244
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00444 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00489 0.00963 0.00000 0.00085
|
|
46 16F-2 0.00000 0.00000 0.00000 -0.00371 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00319 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 -0.09001 0.01607 0.00000 0.01859
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 -0.03297 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 -0.02581 -0.05069 0.00000 -0.01259
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00557 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 -0.01133 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 -0.62082 0.79306 0.00000 -0.58142
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.72796 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00315 0.13225 0.00000 0.05165
|
|
60 18F-2 0.00000 0.00000 0.00000 -0.05443 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.05294 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 -0.00567 0.00370 0.00000 -0.00332
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00863 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 -0.00182 -0.00134 0.00000 0.00266
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00229 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 -0.00197 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 -0.00059 -0.00053 0.00000 -0.00126
|
|
71 19G-4 0.00000 0.00000 0.00000 -0.00163 0.00000
|
|
72 20G 0 0.00000 0.09044 -0.07119 0.00000 0.04193
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 -0.07273 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.01398 0.01502 0.00000 -0.02179
|
|
76 20G-2 0.00000 0.00000 0.00000 -0.00629 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00932 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00369 0.00336 0.00000 0.00707
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00870 0.00000
|
|
81 21H 0 0.00000 -0.00697 0.00812 0.00000 -0.00230
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00507 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00345 -0.00004 0.00000 0.00691
|
|
85 21H-2 0.00000 0.00000 0.00000 -0.00448 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 -0.00021 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 -0.00076 -0.00072 0.00000 -0.00072
|
|
89 21H-4 0.00000 0.00000 0.00000 -0.00146 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00019 0.00000 0.00000 0.00000 0.00000
|
|
92 2 C 1S 0.00000 0.02264 0.00011 0.00000 -0.00136
|
|
93 2S 0.00000 0.02794 -0.07720 0.00000 -0.07010
|
|
94 3S 0.00000 0.35784 -0.27146 0.00000 -0.30414
|
|
95 4S 0.00000 -0.84810 -2.04344 0.00000 -1.30582
|
|
96 5S 0.00000 -12.53969 25.92602 0.00000 15.74828
|
|
97 6S 0.00000 -4.51825 6.28473 0.00000 5.38694
|
|
98 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 7PY -0.12381 0.00000 0.00000 0.00000 0.00000
|
|
100 7PZ 0.00000 -0.12080 -0.08493 0.00000 0.09969
|
|
101 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 8PY -0.19147 0.00000 0.00000 0.00000 0.00000
|
|
103 8PZ 0.00000 0.81587 -0.13805 0.00000 0.62052
|
|
104 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 9PY 4.42871 0.00000 0.00000 0.00000 0.00000
|
|
106 9PZ 0.00000 -11.57765 5.35448 0.00000 -8.63386
|
|
107 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 10PY -2.56513 0.00000 0.00000 0.00000 0.00000
|
|
109 10PZ 0.00000 -14.94075 -0.88649 0.00000 -1.93221
|
|
110 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 11PY 2.20458 0.00000 0.00000 0.00000 0.00000
|
|
112 11PZ 0.00000 0.00914 0.46700 0.00000 -1.07450
|
|
113 12D 0 0.00000 0.01849 -0.02712 0.00000 0.04415
|
|
114 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 12D-1 0.03527 0.00000 0.00000 0.00000 0.00000
|
|
116 12D+2 0.00000 0.01481 -0.02873 0.00000 0.02894
|
|
117 12D-2 0.00000 0.00000 0.00000 0.00494 0.00000
|
|
118 13D 0 0.00000 -0.18786 0.03763 0.00000 -0.33264
|
|
119 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 13D-1 -0.14359 0.00000 0.00000 0.00000 0.00000
|
|
121 13D+2 0.00000 -0.08231 0.09893 0.00000 -0.21230
|
|
122 13D-2 0.00000 0.00000 0.00000 -0.09751 0.00000
|
|
123 14D 0 0.00000 -1.18819 4.34559 0.00000 1.42067
|
|
124 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 14D-1 -3.93143 0.00000 0.00000 0.00000 0.00000
|
|
126 14D+2 0.00000 0.41419 -0.31437 0.00000 -1.21213
|
|
127 14D-2 0.00000 0.00000 0.00000 2.05023 0.00000
|
|
128 15D 0 0.00000 0.43265 2.00953 0.00000 2.10279
|
|
129 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 15D-1 -3.00495 0.00000 0.00000 0.00000 0.00000
|
|
131 15D+2 0.00000 0.82963 -0.59185 0.00000 -0.08272
|
|
132 15D-2 0.00000 0.00000 0.00000 1.47574 0.00000
|
|
133 16F 0 0.00000 0.02024 -0.00023 0.00000 0.01472
|
|
134 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 16F-1 -0.00139 0.00000 0.00000 0.00000 0.00000
|
|
136 16F+2 0.00000 -0.03835 -0.01715 0.00000 -0.01052
|
|
137 16F-2 0.00000 0.00000 0.00000 0.08558 0.00000
|
|
138 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 16F-3 0.01703 0.00000 0.00000 0.00000 0.00000
|
|
140 17F 0 0.00000 -0.50503 0.32275 0.00000 -0.06135
|
|
141 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 17F-1 0.04511 0.00000 0.00000 0.00000 0.00000
|
|
143 17F+2 0.00000 0.38868 0.12873 0.00000 0.46990
|
|
144 17F-2 0.00000 0.00000 0.00000 -0.58537 0.00000
|
|
145 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 17F-3 -0.25733 0.00000 0.00000 0.00000 0.00000
|
|
147 18F 0 0.00000 -1.05298 0.46639 0.00000 2.19895
|
|
148 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 18F-1 -1.68141 0.00000 0.00000 0.00000 0.00000
|
|
150 18F+2 0.00000 0.76069 1.70139 0.00000 1.36437
|
|
151 18F-2 0.00000 0.00000 0.00000 0.52922 0.00000
|
|
152 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
153 18F-3 0.91620 0.00000 0.00000 0.00000 0.00000
|
|
154 19G 0 0.00000 -0.04839 0.05436 0.00000 -0.03271
|
|
155 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
156 19G-1 0.00439 0.00000 0.00000 0.00000 0.00000
|
|
157 19G+2 0.00000 -0.00134 0.01469 0.00000 -0.02010
|
|
158 19G-2 0.00000 0.00000 0.00000 0.01404 0.00000
|
|
159 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
160 19G-3 0.02258 0.00000 0.00000 0.00000 0.00000
|
|
161 19G+4 0.00000 0.00788 0.00494 0.00000 0.00729
|
|
162 19G-4 0.00000 0.00000 0.00000 0.00225 0.00000
|
|
163 20G 0 0.00000 -0.50067 -0.37340 0.00000 -0.14836
|
|
164 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 20G-1 -0.27001 0.00000 0.00000 0.00000 0.00000
|
|
166 20G+2 0.00000 -0.59849 -0.49279 0.00000 -0.38431
|
|
167 20G-2 0.00000 0.00000 0.00000 0.00773 0.00000
|
|
168 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 20G-3 -0.01561 0.00000 0.00000 0.00000 0.00000
|
|
170 20G+4 0.00000 -0.13653 -0.11508 0.00000 -0.13869
|
|
171 20G-4 0.00000 0.00000 0.00000 -0.28605 0.00000
|
|
172 21H 0 0.00000 0.01502 0.02606 0.00000 0.06871
|
|
173 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
174 21H-1 -0.01467 0.00000 0.00000 0.00000 0.00000
|
|
175 21H+2 0.00000 0.04817 0.03536 0.00000 0.06692
|
|
176 21H-2 0.00000 0.00000 0.00000 0.01790 0.00000
|
|
177 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
178 21H-3 0.00990 0.00000 0.00000 0.00000 0.00000
|
|
179 21H+4 0.00000 -0.00839 -0.00982 0.00000 0.02006
|
|
180 21H-4 0.00000 0.00000 0.00000 0.02666 0.00000
|
|
181 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 21H-5 -0.01421 0.00000 0.00000 0.00000 0.00000
|
|
183 3 H 1S -0.02414 0.00584 -0.00386 0.00000 -0.02104
|
|
184 2S 0.44201 0.05059 0.05426 0.00000 0.64013
|
|
185 3S -2.41005 -2.15764 -3.64521 0.00000 -5.73496
|
|
186 4S -4.75971 -2.56797 -3.49325 0.00000 -6.04136
|
|
187 5S -1.34050 0.48606 -0.27842 0.00000 -0.83711
|
|
188 6PX 0.00000 0.00000 0.00000 0.01236 0.00000
|
|
189 6PY 0.01734 0.00249 -0.00526 0.00000 0.00008
|
|
190 6PZ -0.01481 0.01387 0.02062 0.00000 -0.01455
|
|
191 7PX 0.00000 0.00000 0.00000 -0.02345 0.00000
|
|
192 7PY -0.16690 -0.05128 0.01483 0.00000 -0.12344
|
|
193 7PZ 0.12366 -0.10911 -0.12977 0.00000 0.09141
|
|
194 8PX 0.00000 0.00000 0.00000 -0.05140 0.00000
|
|
195 8PY 1.44901 1.42540 0.89856 0.00000 1.83735
|
|
196 8PZ -1.00746 0.30714 0.56557 0.00000 -0.81058
|
|
197 9PX 0.00000 0.00000 0.00000 -1.91447 0.00000
|
|
198 9PY 3.28713 2.56517 2.21270 0.00000 4.60711
|
|
199 9PZ -0.99481 2.48435 0.72869 0.00000 -0.90497
|
|
200 10D 0 0.02464 -0.00084 0.00847 0.00000 -0.00154
|
|
201 10D+1 0.00000 0.00000 0.00000 -0.02953 0.00000
|
|
202 10D-1 0.01271 -0.02095 0.00209 0.00000 0.01613
|
|
203 10D+2 -0.02082 -0.00467 -0.00102 0.00000 -0.02483
|
|
204 10D-2 0.00000 0.00000 0.00000 0.00743 0.00000
|
|
205 11D 0 -0.11833 0.04890 0.00199 0.00000 0.05315
|
|
206 11D+1 0.00000 0.00000 0.00000 0.13341 0.00000
|
|
207 11D-1 -0.05226 0.15568 0.02352 0.00000 -0.07854
|
|
208 11D+2 0.11650 0.08977 0.06220 0.00000 0.17377
|
|
209 11D-2 0.00000 0.00000 0.00000 -0.01730 0.00000
|
|
210 12D 0 0.94631 1.68949 1.38903 0.00000 1.38043
|
|
211 12D+1 0.00000 0.00000 0.00000 -1.45275 0.00000
|
|
212 12D-1 1.66413 -0.96517 -0.63792 0.00000 1.49459
|
|
213 12D+2 0.87894 1.12032 0.51236 0.00000 1.28702
|
|
214 12D-2 0.00000 0.00000 0.00000 1.12512 0.00000
|
|
215 13F 0 -0.01106 0.00100 0.00231 0.00000 -0.01043
|
|
216 13F+1 0.00000 0.00000 0.00000 0.00218 0.00000
|
|
217 13F-1 0.00453 0.01014 0.00820 0.00000 0.00050
|
|
218 13F+2 -0.00303 0.01167 0.00576 0.00000 -0.00336
|
|
219 13F-2 0.00000 0.00000 0.00000 -0.01090 0.00000
|
|
220 13F+3 0.00000 0.00000 0.00000 -0.00235 0.00000
|
|
221 13F-3 0.00411 0.00339 -0.00128 0.00000 -0.00202
|
|
222 14F 0 0.14227 0.10775 0.05844 0.00000 0.22681
|
|
223 14F+1 0.00000 0.00000 0.00000 -0.06375 0.00000
|
|
224 14F-1 -0.03183 -0.31561 -0.23132 0.00000 -0.20201
|
|
225 14F+2 0.13643 -0.04162 -0.04642 0.00000 0.14868
|
|
226 14F-2 0.00000 0.00000 0.00000 0.23351 0.00000
|
|
227 14F+3 0.00000 0.00000 0.00000 0.14959 0.00000
|
|
228 14F-3 -0.12388 -0.15385 -0.04724 0.00000 -0.17321
|
|
229 15G 0 0.00303 -0.00796 -0.00326 0.00000 -0.00170
|
|
230 15G+1 0.00000 0.00000 0.00000 0.00082 0.00000
|
|
231 15G-1 -0.00602 -0.01394 -0.00975 0.00000 -0.01948
|
|
232 15G+2 0.00205 -0.01460 -0.00730 0.00000 -0.00631
|
|
233 15G-2 0.00000 0.00000 0.00000 0.01027 0.00000
|
|
234 15G+3 0.00000 0.00000 0.00000 0.01713 0.00000
|
|
235 15G-3 -0.00739 -0.00037 0.00036 0.00000 -0.01225
|
|
236 15G+4 -0.00545 -0.00753 -0.00051 0.00000 -0.01123
|
|
237 15G-4 0.00000 0.00000 0.00000 -0.01063 0.00000
|
|
238 4 H 1S 0.02414 0.00584 -0.00386 0.00000 -0.02104
|
|
239 2S -0.44201 0.05059 0.05426 0.00000 0.64013
|
|
240 3S 2.41005 -2.15764 -3.64521 0.00000 -5.73496
|
|
241 4S 4.75971 -2.56797 -3.49325 0.00000 -6.04136
|
|
242 5S 1.34050 0.48606 -0.27842 0.00000 -0.83711
|
|
243 6PX 0.00000 0.00000 0.00000 -0.01236 0.00000
|
|
244 6PY 0.01734 -0.00249 0.00526 0.00000 -0.00008
|
|
245 6PZ 0.01481 0.01387 0.02062 0.00000 -0.01455
|
|
246 7PX 0.00000 0.00000 0.00000 0.02345 0.00000
|
|
247 7PY -0.16690 0.05128 -0.01483 0.00000 0.12344
|
|
248 7PZ -0.12366 -0.10911 -0.12977 0.00000 0.09141
|
|
249 8PX 0.00000 0.00000 0.00000 0.05140 0.00000
|
|
250 8PY 1.44901 -1.42540 -0.89856 0.00000 -1.83735
|
|
251 8PZ 1.00746 0.30714 0.56557 0.00000 -0.81058
|
|
252 9PX 0.00000 0.00000 0.00000 1.91447 0.00000
|
|
253 9PY 3.28713 -2.56517 -2.21270 0.00000 -4.60711
|
|
254 9PZ 0.99481 2.48435 0.72869 0.00000 -0.90497
|
|
255 10D 0 -0.02464 -0.00084 0.00847 0.00000 -0.00154
|
|
256 10D+1 0.00000 0.00000 0.00000 0.02953 0.00000
|
|
257 10D-1 0.01271 0.02095 -0.00209 0.00000 -0.01613
|
|
258 10D+2 0.02082 -0.00467 -0.00102 0.00000 -0.02483
|
|
259 10D-2 0.00000 0.00000 0.00000 0.00743 0.00000
|
|
260 11D 0 0.11833 0.04890 0.00199 0.00000 0.05315
|
|
261 11D+1 0.00000 0.00000 0.00000 -0.13341 0.00000
|
|
262 11D-1 -0.05226 -0.15568 -0.02352 0.00000 0.07854
|
|
263 11D+2 -0.11650 0.08977 0.06220 0.00000 0.17377
|
|
264 11D-2 0.00000 0.00000 0.00000 -0.01730 0.00000
|
|
265 12D 0 -0.94631 1.68949 1.38903 0.00000 1.38043
|
|
266 12D+1 0.00000 0.00000 0.00000 1.45275 0.00000
|
|
267 12D-1 1.66413 0.96517 0.63792 0.00000 -1.49459
|
|
268 12D+2 -0.87894 1.12032 0.51236 0.00000 1.28702
|
|
269 12D-2 0.00000 0.00000 0.00000 1.12512 0.00000
|
|
270 13F 0 0.01106 0.00100 0.00231 0.00000 -0.01043
|
|
271 13F+1 0.00000 0.00000 0.00000 -0.00218 0.00000
|
|
272 13F-1 0.00453 -0.01014 -0.00820 0.00000 -0.00050
|
|
273 13F+2 0.00303 0.01167 0.00576 0.00000 -0.00336
|
|
274 13F-2 0.00000 0.00000 0.00000 -0.01090 0.00000
|
|
275 13F+3 0.00000 0.00000 0.00000 0.00235 0.00000
|
|
276 13F-3 0.00411 -0.00339 0.00128 0.00000 0.00202
|
|
277 14F 0 -0.14227 0.10775 0.05844 0.00000 0.22681
|
|
278 14F+1 0.00000 0.00000 0.00000 0.06375 0.00000
|
|
279 14F-1 -0.03183 0.31561 0.23132 0.00000 0.20201
|
|
280 14F+2 -0.13643 -0.04162 -0.04642 0.00000 0.14868
|
|
281 14F-2 0.00000 0.00000 0.00000 0.23351 0.00000
|
|
282 14F+3 0.00000 0.00000 0.00000 -0.14959 0.00000
|
|
283 14F-3 -0.12388 0.15385 0.04724 0.00000 0.17321
|
|
284 15G 0 -0.00303 -0.00796 -0.00326 0.00000 -0.00170
|
|
285 15G+1 0.00000 0.00000 0.00000 -0.00082 0.00000
|
|
286 15G-1 -0.00602 0.01394 0.00975 0.00000 0.01948
|
|
287 15G+2 -0.00205 -0.01460 -0.00730 0.00000 -0.00631
|
|
288 15G-2 0.00000 0.00000 0.00000 0.01027 0.00000
|
|
289 15G+3 0.00000 0.00000 0.00000 -0.01713 0.00000
|
|
290 15G-3 -0.00739 0.00037 -0.00036 0.00000 0.01225
|
|
291 15G+4 0.00545 -0.00753 -0.00051 0.00000 -0.01123
|
|
292 15G-4 0.00000 0.00000 0.00000 -0.01063 0.00000
|
|
66 67 68 69 70
|
|
(B1)--V (B2)--V (B2)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 2.20713 2.20906 2.40802 2.41225 2.52530
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00310
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.01162
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.06833
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.31301
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -6.88711
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 -0.55714
|
|
7 7PX -0.04102 0.00000 0.00000 -0.01222 0.00000
|
|
8 7PY 0.00000 -0.04571 0.00649 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.05204
|
|
10 8PX -0.00316 0.00000 0.00000 -0.01700 0.00000
|
|
11 8PY 0.00000 0.03502 -0.00561 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.14478
|
|
13 9PX -0.36454 0.00000 0.00000 0.05523 0.00000
|
|
14 9PY 0.00000 -0.62477 -0.15047 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 1.89988
|
|
16 10PX -1.22064 0.00000 0.00000 -2.36537 0.00000
|
|
17 10PY 0.00000 1.27700 6.48026 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 1.87144
|
|
19 11PX -0.07305 0.00000 0.00000 -0.45308 0.00000
|
|
20 11PY 0.00000 0.15306 1.55300 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.07620
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00665
|
|
23 12D+1 0.00209 0.00000 0.00000 -0.00421 0.00000
|
|
24 12D-1 0.00000 0.00623 -0.00343 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00578
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 -0.01155
|
|
28 13D+1 -0.02994 0.00000 0.00000 -0.01940 0.00000
|
|
29 13D-1 0.00000 -0.04233 0.07968 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 -0.46216
|
|
33 14D+1 0.07880 0.00000 0.00000 -0.00008 0.00000
|
|
34 14D-1 0.00000 0.24744 -0.31310 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.09245
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 -0.22854
|
|
38 15D+1 0.58228 0.00000 0.00000 1.77475 0.00000
|
|
39 15D-1 0.00000 -0.62973 -3.83156 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 -0.26498
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 -0.00081
|
|
43 16F+1 -0.00641 0.00000 0.00000 0.01043 0.00000
|
|
44 16F-1 0.00000 -0.00639 -0.00858 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00223
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.01195 0.00000 0.00000 0.02358 0.00000
|
|
48 16F-3 0.00000 0.00860 -0.01844 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.05442
|
|
50 17F+1 0.02834 0.00000 0.00000 -0.03356 0.00000
|
|
51 17F-1 0.00000 0.01314 0.03069 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 -0.01286
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 -0.04766 0.00000 0.00000 -0.09909 0.00000
|
|
55 17F-3 0.00000 -0.03781 0.07814 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.07216
|
|
57 18F+1 -0.20882 0.00000 0.00000 -0.30131 0.00000
|
|
58 18F-1 0.00000 -0.21502 0.93726 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.18700
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.23651 0.00000 0.00000 0.52301 0.00000
|
|
62 18F-3 0.00000 0.17860 -0.40528 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 -0.00647
|
|
64 19G+1 0.00217 0.00000 0.00000 -0.00976 0.00000
|
|
65 19G-1 0.00000 0.00338 0.01182 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00361
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 -0.00176 0.00000 0.00000 0.00231 0.00000
|
|
69 19G-3 0.00000 0.00100 -0.00124 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00163
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00970
|
|
73 20G+1 -0.01165 0.00000 0.00000 0.09040 0.00000
|
|
74 20G-1 0.00000 -0.02018 -0.14318 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 -0.02625
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00652 0.00000 0.00000 -0.01730 0.00000
|
|
78 20G-3 0.00000 -0.00533 0.00910 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 -0.00796
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 -0.00077
|
|
82 21H+1 0.00096 0.00000 0.00000 -0.00580 0.00000
|
|
83 21H-1 0.00000 0.00472 0.01111 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00258
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00050 0.00000 0.00000 0.00234 0.00000
|
|
87 21H-3 0.00000 0.00024 0.00001 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00076
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00039 0.00000 0.00000 0.00040 0.00000
|
|
91 21H-5 0.00000 0.00015 -0.00022 0.00000 0.00000
|
|
92 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.04403
|
|
93 2S 0.00000 0.00000 0.00000 0.00000 -0.11107
|
|
94 3S 0.00000 0.00000 0.00000 0.00000 0.26262
|
|
95 4S 0.00000 0.00000 0.00000 0.00000 -8.78435
|
|
96 5S 0.00000 0.00000 0.00000 0.00000 26.08195
|
|
97 6S 0.00000 0.00000 0.00000 0.00000 3.79258
|
|
98 7PX 0.02242 0.00000 0.00000 -0.09668 0.00000
|
|
99 7PY 0.00000 0.07974 -0.01489 0.00000 0.00000
|
|
100 7PZ 0.00000 0.00000 0.00000 0.00000 0.06993
|
|
101 8PX 0.01508 0.00000 0.00000 -0.33481 0.00000
|
|
102 8PY 0.00000 -0.26849 0.04726 0.00000 0.00000
|
|
103 8PZ 0.00000 0.00000 0.00000 0.00000 0.29742
|
|
104 9PX 0.55547 0.00000 0.00000 -0.62414 0.00000
|
|
105 9PY 0.00000 1.84103 -4.78969 0.00000 0.00000
|
|
106 9PZ 0.00000 0.00000 0.00000 0.00000 -0.26427
|
|
107 10PX 1.31163 0.00000 0.00000 -0.88444 0.00000
|
|
108 10PY 0.00000 6.09514 -4.05889 0.00000 0.00000
|
|
109 10PZ 0.00000 0.00000 0.00000 0.00000 -2.91589
|
|
110 11PX -0.07111 0.00000 0.00000 0.28432 0.00000
|
|
111 11PY 0.00000 -0.11251 -0.63906 0.00000 0.00000
|
|
112 11PZ 0.00000 0.00000 0.00000 0.00000 -0.25040
|
|
113 12D 0 0.00000 0.00000 0.00000 0.00000 0.01539
|
|
114 12D+1 0.00352 0.00000 0.00000 0.04181 0.00000
|
|
115 12D-1 0.00000 -0.01206 -0.05330 0.00000 0.00000
|
|
116 12D+2 0.00000 0.00000 0.00000 0.00000 -0.02273
|
|
117 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 13D 0 0.00000 0.00000 0.00000 0.00000 -0.11781
|
|
119 13D+1 -0.01731 0.00000 0.00000 -0.19363 0.00000
|
|
120 13D-1 0.00000 0.03272 0.36280 0.00000 0.00000
|
|
121 13D+2 0.00000 0.00000 0.00000 0.00000 0.17566
|
|
122 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 14D 0 0.00000 0.00000 0.00000 0.00000 1.36335
|
|
124 14D+1 0.05579 0.00000 0.00000 3.23295 0.00000
|
|
125 14D-1 0.00000 -0.15113 -4.03051 0.00000 0.00000
|
|
126 14D+2 0.00000 0.00000 0.00000 0.00000 -4.92626
|
|
127 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 15D 0 0.00000 0.00000 0.00000 0.00000 -0.32208
|
|
129 15D+1 -0.14725 0.00000 0.00000 1.42383 0.00000
|
|
130 15D-1 0.00000 -2.53055 -4.70989 0.00000 0.00000
|
|
131 15D+2 0.00000 0.00000 0.00000 0.00000 -2.98959
|
|
132 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 16F 0 0.00000 0.00000 0.00000 0.00000 -0.09526
|
|
134 16F+1 0.02374 0.00000 0.00000 -0.00441 0.00000
|
|
135 16F-1 0.00000 0.05108 -0.01634 0.00000 0.00000
|
|
136 16F+2 0.00000 0.00000 0.00000 0.00000 -0.08352
|
|
137 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 16F+3 0.02199 0.00000 0.00000 -0.05381 0.00000
|
|
139 16F-3 0.00000 0.04708 0.01032 0.00000 0.00000
|
|
140 17F 0 0.00000 0.00000 0.00000 0.00000 0.87793
|
|
141 17F+1 -0.09748 0.00000 0.00000 0.11644 0.00000
|
|
142 17F-1 0.00000 -0.39275 -0.00084 0.00000 0.00000
|
|
143 17F+2 0.00000 0.00000 0.00000 0.00000 0.87954
|
|
144 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 17F+3 -0.13245 0.00000 0.00000 0.37800 0.00000
|
|
146 17F-3 0.00000 -0.33190 0.02996 0.00000 0.00000
|
|
147 18F 0 0.00000 0.00000 0.00000 0.00000 3.41038
|
|
148 18F+1 2.00554 0.00000 0.00000 0.60334 0.00000
|
|
149 18F-1 0.00000 -0.75022 -1.82550 0.00000 0.00000
|
|
150 18F+2 0.00000 0.00000 0.00000 0.00000 2.87155
|
|
151 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 18F+3 0.84783 0.00000 0.00000 0.86589 0.00000
|
|
153 18F-3 0.00000 -0.71653 0.31629 0.00000 0.00000
|
|
154 19G 0 0.00000 0.00000 0.00000 0.00000 -0.01523
|
|
155 19G+1 -0.00156 0.00000 0.00000 0.02702 0.00000
|
|
156 19G-1 0.00000 -0.02312 -0.02470 0.00000 0.00000
|
|
157 19G+2 0.00000 0.00000 0.00000 0.00000 -0.03743
|
|
158 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 19G+3 0.00151 0.00000 0.00000 0.00626 0.00000
|
|
160 19G-3 0.00000 0.00397 0.00844 0.00000 0.00000
|
|
161 19G+4 0.00000 0.00000 0.00000 0.00000 0.01994
|
|
162 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
163 20G 0 0.00000 0.00000 0.00000 0.00000 0.18339
|
|
164 20G+1 0.02677 0.00000 0.00000 -0.00827 0.00000
|
|
165 20G-1 0.00000 0.55866 -0.39384 0.00000 0.00000
|
|
166 20G+2 0.00000 0.00000 0.00000 0.00000 -0.05082
|
|
167 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 20G+3 0.02044 0.00000 0.00000 -0.42674 0.00000
|
|
169 20G-3 0.00000 0.17019 0.13677 0.00000 0.00000
|
|
170 20G+4 0.00000 0.00000 0.00000 0.00000 0.36825
|
|
171 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
172 21H 0 0.00000 0.00000 0.00000 0.00000 0.03902
|
|
173 21H+1 0.01054 0.00000 0.00000 0.04200 0.00000
|
|
174 21H-1 0.00000 -0.00363 -0.11758 0.00000 0.00000
|
|
175 21H+2 0.00000 0.00000 0.00000 0.00000 -0.03803
|
|
176 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
177 21H+3 -0.01407 0.00000 0.00000 0.02837 0.00000
|
|
178 21H-3 0.00000 -0.00517 -0.03968 0.00000 0.00000
|
|
179 21H+4 0.00000 0.00000 0.00000 0.00000 -0.08609
|
|
180 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
181 21H+5 -0.01541 0.00000 0.00000 -0.04306 0.00000
|
|
182 21H-5 0.00000 0.01431 0.00660 0.00000 0.00000
|
|
183 3 H 1S 0.00000 -0.00009 0.02205 0.00000 0.02026
|
|
184 2S 0.00000 0.01135 -0.06133 0.00000 0.66407
|
|
185 3S 0.00000 -2.39074 -1.30888 0.00000 -10.73549
|
|
186 4S 0.00000 -3.90926 2.80519 0.00000 -3.40577
|
|
187 5S 0.00000 0.38376 0.13264 0.00000 -0.47770
|
|
188 6PX 0.00653 0.00000 0.00000 0.03851 0.00000
|
|
189 6PY 0.00000 -0.01926 -0.03699 0.00000 -0.05005
|
|
190 6PZ 0.00000 -0.00172 0.01540 0.00000 0.01364
|
|
191 7PX -0.02978 0.00000 0.00000 -0.21634 0.00000
|
|
192 7PY 0.00000 0.11711 0.20924 0.00000 0.20114
|
|
193 7PZ 0.00000 0.02687 -0.11265 0.00000 -0.01759
|
|
194 8PX 0.20653 0.00000 0.00000 1.57714 0.00000
|
|
195 8PY 0.00000 -0.10951 -0.28642 0.00000 1.75864
|
|
196 8PZ 0.00000 -0.96355 0.12083 0.00000 -2.02526
|
|
197 9PX -0.49516 0.00000 0.00000 1.21882 0.00000
|
|
198 9PY 0.00000 -0.10945 -1.18501 0.00000 0.70349
|
|
199 9PZ 0.00000 -1.53326 2.64024 0.00000 -1.33290
|
|
200 10D 0 0.00000 -0.01243 0.01859 0.00000 0.00441
|
|
201 10D+1 0.04268 0.00000 0.00000 -0.00330 0.00000
|
|
202 10D-1 0.00000 0.01033 -0.00558 0.00000 -0.04498
|
|
203 10D+2 0.00000 -0.02783 -0.02523 0.00000 -0.04088
|
|
204 10D-2 0.03920 0.00000 0.00000 -0.01096 0.00000
|
|
205 11D 0 0.00000 0.03684 -0.07545 0.00000 -0.03114
|
|
206 11D+1 -0.21243 0.00000 0.00000 0.03962 0.00000
|
|
207 11D-1 0.00000 0.02934 0.10858 0.00000 0.46788
|
|
208 11D+2 0.00000 0.16002 0.21325 0.00000 0.38739
|
|
209 11D-2 -0.19857 0.00000 0.00000 0.01513 0.00000
|
|
210 12D 0 0.00000 -1.21970 1.07601 0.00000 -0.29023
|
|
211 12D+1 1.03221 0.00000 0.00000 0.75892 0.00000
|
|
212 12D-1 0.00000 0.74789 -1.21780 0.00000 -0.19410
|
|
213 12D+2 0.00000 -1.31885 -0.91195 0.00000 -0.97269
|
|
214 12D-2 1.05716 0.00000 0.00000 -1.41731 0.00000
|
|
215 13F 0 0.00000 0.00129 0.00284 0.00000 0.00614
|
|
216 13F+1 -0.00273 0.00000 0.00000 0.00109 0.00000
|
|
217 13F-1 0.00000 0.00045 0.00688 0.00000 0.01165
|
|
218 13F+2 0.00000 0.01087 0.00838 0.00000 0.02273
|
|
219 13F-2 0.00040 0.00000 0.00000 -0.00502 0.00000
|
|
220 13F+3 -0.00656 0.00000 0.00000 -0.00463 0.00000
|
|
221 13F-3 0.00000 -0.00214 -0.00197 0.00000 -0.01639
|
|
222 14F 0 0.00000 -0.02016 0.01167 0.00000 -0.00494
|
|
223 14F+1 0.02961 0.00000 0.00000 0.01815 0.00000
|
|
224 14F-1 0.00000 0.18883 -0.18850 0.00000 0.06001
|
|
225 14F+2 0.00000 -0.03567 -0.10212 0.00000 -0.00102
|
|
226 14F-2 0.00542 0.00000 0.00000 -0.14110 0.00000
|
|
227 14F+3 0.06835 0.00000 0.00000 -0.12979 0.00000
|
|
228 14F-3 0.00000 0.10400 -0.00082 0.00000 0.04086
|
|
229 15G 0 0.00000 0.00880 -0.00404 0.00000 -0.00057
|
|
230 15G+1 0.00124 0.00000 0.00000 -0.00452 0.00000
|
|
231 15G-1 0.00000 0.00977 -0.00997 0.00000 0.00605
|
|
232 15G+2 0.00000 0.01073 -0.01119 0.00000 0.00126
|
|
233 15G-2 -0.00174 0.00000 0.00000 -0.00509 0.00000
|
|
234 15G+3 0.00188 0.00000 0.00000 -0.01249 0.00000
|
|
235 15G-3 0.00000 0.00524 0.00647 0.00000 0.00285
|
|
236 15G+4 0.00000 0.00756 0.00539 0.00000 0.00126
|
|
237 15G-4 -0.00498 0.00000 0.00000 0.00830 0.00000
|
|
238 4 H 1S 0.00000 0.00009 -0.02205 0.00000 0.02026
|
|
239 2S 0.00000 -0.01135 0.06133 0.00000 0.66407
|
|
240 3S 0.00000 2.39074 1.30888 0.00000 -10.73549
|
|
241 4S 0.00000 3.90926 -2.80519 0.00000 -3.40577
|
|
242 5S 0.00000 -0.38376 -0.13264 0.00000 -0.47770
|
|
243 6PX 0.00653 0.00000 0.00000 0.03851 0.00000
|
|
244 6PY 0.00000 -0.01926 -0.03699 0.00000 0.05005
|
|
245 6PZ 0.00000 0.00172 -0.01540 0.00000 0.01364
|
|
246 7PX -0.02978 0.00000 0.00000 -0.21634 0.00000
|
|
247 7PY 0.00000 0.11711 0.20924 0.00000 -0.20114
|
|
248 7PZ 0.00000 -0.02687 0.11265 0.00000 -0.01759
|
|
249 8PX 0.20653 0.00000 0.00000 1.57714 0.00000
|
|
250 8PY 0.00000 -0.10951 -0.28642 0.00000 -1.75864
|
|
251 8PZ 0.00000 0.96355 -0.12083 0.00000 -2.02526
|
|
252 9PX -0.49516 0.00000 0.00000 1.21882 0.00000
|
|
253 9PY 0.00000 -0.10945 -1.18501 0.00000 -0.70349
|
|
254 9PZ 0.00000 1.53326 -2.64024 0.00000 -1.33290
|
|
255 10D 0 0.00000 0.01243 -0.01859 0.00000 0.00441
|
|
256 10D+1 0.04268 0.00000 0.00000 -0.00330 0.00000
|
|
257 10D-1 0.00000 0.01033 -0.00558 0.00000 0.04498
|
|
258 10D+2 0.00000 0.02783 0.02523 0.00000 -0.04088
|
|
259 10D-2 -0.03920 0.00000 0.00000 0.01096 0.00000
|
|
260 11D 0 0.00000 -0.03684 0.07545 0.00000 -0.03114
|
|
261 11D+1 -0.21243 0.00000 0.00000 0.03962 0.00000
|
|
262 11D-1 0.00000 0.02934 0.10858 0.00000 -0.46788
|
|
263 11D+2 0.00000 -0.16002 -0.21325 0.00000 0.38739
|
|
264 11D-2 0.19857 0.00000 0.00000 -0.01513 0.00000
|
|
265 12D 0 0.00000 1.21970 -1.07601 0.00000 -0.29023
|
|
266 12D+1 1.03221 0.00000 0.00000 0.75892 0.00000
|
|
267 12D-1 0.00000 0.74789 -1.21780 0.00000 0.19410
|
|
268 12D+2 0.00000 1.31885 0.91195 0.00000 -0.97269
|
|
269 12D-2 -1.05716 0.00000 0.00000 1.41731 0.00000
|
|
270 13F 0 0.00000 -0.00129 -0.00284 0.00000 0.00614
|
|
271 13F+1 -0.00273 0.00000 0.00000 0.00109 0.00000
|
|
272 13F-1 0.00000 0.00045 0.00688 0.00000 -0.01165
|
|
273 13F+2 0.00000 -0.01087 -0.00838 0.00000 0.02273
|
|
274 13F-2 -0.00040 0.00000 0.00000 0.00502 0.00000
|
|
275 13F+3 -0.00656 0.00000 0.00000 -0.00463 0.00000
|
|
276 13F-3 0.00000 -0.00214 -0.00197 0.00000 0.01639
|
|
277 14F 0 0.00000 0.02016 -0.01167 0.00000 -0.00494
|
|
278 14F+1 0.02961 0.00000 0.00000 0.01815 0.00000
|
|
279 14F-1 0.00000 0.18883 -0.18850 0.00000 -0.06001
|
|
280 14F+2 0.00000 0.03567 0.10212 0.00000 -0.00102
|
|
281 14F-2 -0.00542 0.00000 0.00000 0.14110 0.00000
|
|
282 14F+3 0.06835 0.00000 0.00000 -0.12979 0.00000
|
|
283 14F-3 0.00000 0.10400 -0.00082 0.00000 -0.04086
|
|
284 15G 0 0.00000 -0.00880 0.00404 0.00000 -0.00057
|
|
285 15G+1 0.00124 0.00000 0.00000 -0.00452 0.00000
|
|
286 15G-1 0.00000 0.00977 -0.00997 0.00000 -0.00605
|
|
287 15G+2 0.00000 -0.01073 0.01119 0.00000 0.00126
|
|
288 15G-2 0.00174 0.00000 0.00000 0.00509 0.00000
|
|
289 15G+3 0.00188 0.00000 0.00000 -0.01249 0.00000
|
|
290 15G-3 0.00000 0.00524 0.00647 0.00000 -0.00285
|
|
291 15G+4 0.00000 -0.00756 -0.00539 0.00000 0.00126
|
|
292 15G-4 0.00498 0.00000 0.00000 -0.00830 0.00000
|
|
71 72 73 74 75
|
|
(B2)--V (B1)--V (A2)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 2.66354 2.68112 2.77280 2.80096 2.84235
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.04408 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.06407 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.07111 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -0.15888 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 -2.68288 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 -3.37048 0.00000
|
|
7 7PX 0.00000 -0.01740 0.00000 0.00000 0.00000
|
|
8 7PY -0.01123 0.00000 0.00000 0.00000 -0.00430
|
|
9 7PZ 0.00000 0.00000 0.00000 0.05626 0.00000
|
|
10 8PX 0.00000 -0.03250 0.00000 0.00000 0.00000
|
|
11 8PY 0.02729 0.00000 0.00000 0.00000 -0.01025
|
|
12 8PZ 0.00000 0.00000 0.00000 -0.05974 0.00000
|
|
13 9PX 0.00000 0.01033 0.00000 0.00000 0.00000
|
|
14 9PY -0.10915 0.00000 0.00000 0.00000 0.14912
|
|
15 9PZ 0.00000 0.00000 0.00000 0.77718 0.00000
|
|
16 10PX 0.00000 -1.73469 0.00000 0.00000 0.00000
|
|
17 10PY -2.19909 0.00000 0.00000 0.00000 -3.36733
|
|
18 10PZ 0.00000 0.00000 0.00000 2.99642 0.00000
|
|
19 11PX 0.00000 -0.42025 0.00000 0.00000 0.00000
|
|
20 11PY -1.17195 0.00000 0.00000 0.00000 -0.39383
|
|
21 11PZ 0.00000 0.00000 0.00000 0.40430 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 -0.00570 0.00000
|
|
23 12D+1 0.00000 -0.01044 0.00000 0.00000 0.00000
|
|
24 12D-1 -0.00120 0.00000 0.00000 0.00000 -0.01317
|
|
25 12D+2 0.00000 0.00000 0.00000 0.02654 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00937 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.05494 0.00000
|
|
28 13D+1 0.00000 0.00444 0.00000 0.00000 0.00000
|
|
29 13D-1 -0.04380 0.00000 0.00000 0.00000 -0.00189
|
|
30 13D+2 0.00000 0.00000 0.00000 -0.06626 0.00000
|
|
31 13D-2 0.00000 0.00000 -0.02134 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 -0.25816 0.00000
|
|
33 14D+1 0.00000 -0.17977 0.00000 0.00000 0.00000
|
|
34 14D-1 0.22036 0.00000 0.00000 0.00000 -0.22140
|
|
35 14D+2 0.00000 0.00000 0.00000 0.47875 0.00000
|
|
36 14D-2 0.00000 0.00000 0.15985 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 -1.34485 0.00000
|
|
38 15D+1 0.00000 1.28937 0.00000 0.00000 0.00000
|
|
39 15D-1 1.69022 0.00000 0.00000 0.00000 2.27813
|
|
40 15D+2 0.00000 0.00000 0.00000 -0.05413 0.00000
|
|
41 15D-2 0.00000 0.00000 0.22831 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.01902 0.00000
|
|
43 16F+1 0.00000 0.00866 0.00000 0.00000 0.00000
|
|
44 16F-1 0.01064 0.00000 0.00000 0.00000 0.00772
|
|
45 16F+2 0.00000 0.00000 0.00000 -0.02343 0.00000
|
|
46 16F-2 0.00000 0.00000 -0.00024 0.00000 0.00000
|
|
47 16F+3 0.00000 -0.03838 0.00000 0.00000 0.00000
|
|
48 16F-3 -0.04380 0.00000 0.00000 0.00000 0.00409
|
|
49 17F 0 0.00000 0.00000 0.00000 -0.08029 0.00000
|
|
50 17F+1 0.00000 -0.02419 0.00000 0.00000 0.00000
|
|
51 17F-1 -0.05197 0.00000 0.00000 0.00000 -0.01717
|
|
52 17F+2 0.00000 0.00000 0.00000 0.09532 0.00000
|
|
53 17F-2 0.00000 0.00000 -0.00238 0.00000 0.00000
|
|
54 17F+3 0.00000 0.16284 0.00000 0.00000 0.00000
|
|
55 17F-3 0.18467 0.00000 0.00000 0.00000 -0.01943
|
|
56 18F 0 0.00000 0.00000 0.00000 0.80487 0.00000
|
|
57 18F+1 0.00000 -0.10169 0.00000 0.00000 0.00000
|
|
58 18F-1 -0.55066 0.00000 0.00000 0.00000 -0.28815
|
|
59 18F+2 0.00000 0.00000 0.00000 -0.69729 0.00000
|
|
60 18F-2 0.00000 0.00000 -0.00379 0.00000 0.00000
|
|
61 18F+3 0.00000 -0.88021 0.00000 0.00000 0.00000
|
|
62 18F-3 -0.99825 0.00000 0.00000 0.00000 0.10599
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00210 0.00000
|
|
64 19G+1 0.00000 -0.00883 0.00000 0.00000 0.00000
|
|
65 19G-1 -0.00879 0.00000 0.00000 0.00000 -0.01012
|
|
66 19G+2 0.00000 0.00000 0.00000 -0.00046 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00241 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00058 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00145 0.00000 0.00000 0.00000 0.00070
|
|
70 19G+4 0.00000 0.00000 0.00000 -0.00091 0.00000
|
|
71 19G-4 0.00000 0.00000 -0.00207 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 -0.03115 0.00000
|
|
73 20G+1 0.00000 0.06642 0.00000 0.00000 0.00000
|
|
74 20G-1 0.10758 0.00000 0.00000 0.00000 0.07845
|
|
75 20G+2 0.00000 0.00000 0.00000 0.01459 0.00000
|
|
76 20G-2 0.00000 0.00000 -0.01382 0.00000 0.00000
|
|
77 20G+3 0.00000 -0.00504 0.00000 0.00000 0.00000
|
|
78 20G-3 -0.00850 0.00000 0.00000 0.00000 -0.00597
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00698 0.00000
|
|
80 20G-4 0.00000 0.00000 0.01227 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00523 0.00000
|
|
82 21H+1 0.00000 -0.00472 0.00000 0.00000 0.00000
|
|
83 21H-1 -0.00647 0.00000 0.00000 0.00000 -0.00228
|
|
84 21H+2 0.00000 0.00000 0.00000 -0.00459 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00199 0.00000 0.00000
|
|
86 21H+3 0.00000 -0.00016 0.00000 0.00000 0.00000
|
|
87 21H-3 -0.00225 0.00000 0.00000 0.00000 0.00190
|
|
88 21H+4 0.00000 0.00000 0.00000 -0.00064 0.00000
|
|
89 21H-4 0.00000 0.00000 -0.00039 0.00000 0.00000
|
|
90 21H+5 0.00000 -0.00038 0.00000 0.00000 0.00000
|
|
91 21H-5 -0.00056 0.00000 0.00000 0.00000 0.00004
|
|
92 2 C 1S 0.00000 0.00000 0.00000 -0.02318 0.00000
|
|
93 2S 0.00000 0.00000 0.00000 0.01685 0.00000
|
|
94 3S 0.00000 0.00000 0.00000 -0.17320 0.00000
|
|
95 4S 0.00000 0.00000 0.00000 0.81361 0.00000
|
|
96 5S 0.00000 0.00000 0.00000 4.55762 0.00000
|
|
97 6S 0.00000 0.00000 0.00000 -0.13085 0.00000
|
|
98 7PX 0.00000 -0.09840 0.00000 0.00000 0.00000
|
|
99 7PY -0.03798 0.00000 0.00000 0.00000 -0.16791
|
|
100 7PZ 0.00000 0.00000 0.00000 -0.04336 0.00000
|
|
101 8PX 0.00000 -1.01945 0.00000 0.00000 0.00000
|
|
102 8PY -0.14231 0.00000 0.00000 0.00000 -0.40443
|
|
103 8PZ 0.00000 0.00000 0.00000 -0.25028 0.00000
|
|
104 9PX 0.00000 2.17354 0.00000 0.00000 0.00000
|
|
105 9PY 1.94310 0.00000 0.00000 0.00000 -3.16524
|
|
106 9PZ 0.00000 0.00000 0.00000 2.59734 0.00000
|
|
107 10PX 0.00000 -0.46896 0.00000 0.00000 0.00000
|
|
108 10PY -3.22364 0.00000 0.00000 0.00000 5.26909
|
|
109 10PZ 0.00000 0.00000 0.00000 1.17379 0.00000
|
|
110 11PX 0.00000 0.35766 0.00000 0.00000 0.00000
|
|
111 11PY 1.23449 0.00000 0.00000 0.00000 -0.00693
|
|
112 11PZ 0.00000 0.00000 0.00000 0.35743 0.00000
|
|
113 12D 0 0.00000 0.00000 0.00000 0.02160 0.00000
|
|
114 12D+1 0.00000 0.00847 0.00000 0.00000 0.00000
|
|
115 12D-1 0.03593 0.00000 0.00000 0.00000 0.03343
|
|
116 12D+2 0.00000 0.00000 0.00000 -0.01211 0.00000
|
|
117 12D-2 0.00000 0.00000 0.05376 0.00000 0.00000
|
|
118 13D 0 0.00000 0.00000 0.00000 -0.03657 0.00000
|
|
119 13D+1 0.00000 0.00573 0.00000 0.00000 0.00000
|
|
120 13D-1 -0.30231 0.00000 0.00000 0.00000 -0.25033
|
|
121 13D+2 0.00000 0.00000 0.00000 0.05367 0.00000
|
|
122 13D-2 0.00000 0.00000 -0.26942 0.00000 0.00000
|
|
123 14D 0 0.00000 0.00000 0.00000 2.64645 0.00000
|
|
124 14D+1 0.00000 0.74400 0.00000 0.00000 0.00000
|
|
125 14D-1 3.73723 0.00000 0.00000 0.00000 4.09918
|
|
126 14D+2 0.00000 0.00000 0.00000 0.29980 0.00000
|
|
127 14D-2 0.00000 0.00000 4.27553 0.00000 0.00000
|
|
128 15D 0 0.00000 0.00000 0.00000 0.18407 0.00000
|
|
129 15D+1 0.00000 1.01963 0.00000 0.00000 0.00000
|
|
130 15D-1 4.12504 0.00000 0.00000 0.00000 -0.04432
|
|
131 15D+2 0.00000 0.00000 0.00000 0.20297 0.00000
|
|
132 15D-2 0.00000 0.00000 1.36180 0.00000 0.00000
|
|
133 16F 0 0.00000 0.00000 0.00000 0.02413 0.00000
|
|
134 16F+1 0.00000 0.00472 0.00000 0.00000 0.00000
|
|
135 16F-1 0.01790 0.00000 0.00000 0.00000 0.01526
|
|
136 16F+2 0.00000 0.00000 0.00000 -0.01157 0.00000
|
|
137 16F-2 0.00000 0.00000 0.03719 0.00000 0.00000
|
|
138 16F+3 0.00000 0.01301 0.00000 0.00000 0.00000
|
|
139 16F-3 -0.00028 0.00000 0.00000 0.00000 -0.01711
|
|
140 17F 0 0.00000 0.00000 0.00000 -0.09738 0.00000
|
|
141 17F+1 0.00000 0.07000 0.00000 0.00000 0.00000
|
|
142 17F-1 -0.04702 0.00000 0.00000 0.00000 -0.04281
|
|
143 17F+2 0.00000 0.00000 0.00000 0.01120 0.00000
|
|
144 17F-2 0.00000 0.00000 -0.33959 0.00000 0.00000
|
|
145 17F+3 0.00000 -0.10621 0.00000 0.00000 0.00000
|
|
146 17F-3 -0.03967 0.00000 0.00000 0.00000 0.08158
|
|
147 18F 0 0.00000 0.00000 0.00000 0.78943 0.00000
|
|
148 18F+1 0.00000 1.01067 0.00000 0.00000 0.00000
|
|
149 18F-1 -1.03717 0.00000 0.00000 0.00000 1.34484
|
|
150 18F+2 0.00000 0.00000 0.00000 -0.26112 0.00000
|
|
151 18F-2 0.00000 0.00000 -2.55320 0.00000 0.00000
|
|
152 18F+3 0.00000 1.03901 0.00000 0.00000 0.00000
|
|
153 18F-3 0.56427 0.00000 0.00000 0.00000 -0.09607
|
|
154 19G 0 0.00000 0.00000 0.00000 0.03124 0.00000
|
|
155 19G+1 0.00000 0.02183 0.00000 0.00000 0.00000
|
|
156 19G-1 0.00227 0.00000 0.00000 0.00000 0.03524
|
|
157 19G+2 0.00000 0.00000 0.00000 -0.00477 0.00000
|
|
158 19G-2 0.00000 0.00000 0.00050 0.00000 0.00000
|
|
159 19G+3 0.00000 0.02633 0.00000 0.00000 0.00000
|
|
160 19G-3 0.01172 0.00000 0.00000 0.00000 0.01818
|
|
161 19G+4 0.00000 0.00000 0.00000 -0.01257 0.00000
|
|
162 19G-4 0.00000 0.00000 -0.02531 0.00000 0.00000
|
|
163 20G 0 0.00000 0.00000 0.00000 -0.10247 0.00000
|
|
164 20G+1 0.00000 -0.01392 0.00000 0.00000 0.00000
|
|
165 20G-1 0.51680 0.00000 0.00000 0.00000 -0.06551
|
|
166 20G+2 0.00000 0.00000 0.00000 -0.07776 0.00000
|
|
167 20G-2 0.00000 0.00000 0.27675 0.00000 0.00000
|
|
168 20G+3 0.00000 -0.09563 0.00000 0.00000 0.00000
|
|
169 20G-3 -0.19615 0.00000 0.00000 0.00000 -0.19929
|
|
170 20G+4 0.00000 0.00000 0.00000 -0.02983 0.00000
|
|
171 20G-4 0.00000 0.00000 -0.25855 0.00000 0.00000
|
|
172 21H 0 0.00000 0.00000 0.00000 0.03157 0.00000
|
|
173 21H+1 0.00000 0.00694 0.00000 0.00000 0.00000
|
|
174 21H-1 0.07793 0.00000 0.00000 0.00000 0.01769
|
|
175 21H+2 0.00000 0.00000 0.00000 -0.01973 0.00000
|
|
176 21H-2 0.00000 0.00000 -0.00104 0.00000 0.00000
|
|
177 21H+3 0.00000 0.01180 0.00000 0.00000 0.00000
|
|
178 21H-3 0.06480 0.00000 0.00000 0.00000 0.00007
|
|
179 21H+4 0.00000 0.00000 0.00000 0.01402 0.00000
|
|
180 21H-4 0.00000 0.00000 0.09810 0.00000 0.00000
|
|
181 21H+5 0.00000 -0.00030 0.00000 0.00000 0.00000
|
|
182 21H-5 0.00562 0.00000 0.00000 0.00000 -0.00127
|
|
183 3 H 1S -0.00524 0.00000 0.00000 -0.00263 0.00073
|
|
184 2S -0.12324 0.00000 0.00000 -0.08670 0.42754
|
|
185 3S 3.24365 0.00000 0.00000 0.28509 1.70373
|
|
186 4S 2.52850 0.00000 0.00000 0.16708 -1.56004
|
|
187 5S -0.96120 0.00000 0.00000 0.15738 -0.16666
|
|
188 6PX 0.00000 0.01109 -0.06602 0.00000 0.00000
|
|
189 6PY 0.00562 0.00000 0.00000 0.01720 -0.04095
|
|
190 6PZ -0.02131 0.00000 0.00000 0.01525 0.03244
|
|
191 7PX 0.00000 -0.05194 0.37454 0.00000 0.00000
|
|
192 7PY -0.02615 0.00000 0.00000 -0.07504 0.19951
|
|
193 7PZ 0.13856 0.00000 0.00000 -0.08875 -0.15915
|
|
194 8PX 0.00000 0.40702 -2.76474 0.00000 0.00000
|
|
195 8PY -0.91501 0.00000 0.00000 0.29970 -2.14207
|
|
196 8PZ -0.63151 0.00000 0.00000 0.72629 1.62462
|
|
197 9PX 0.00000 0.30149 -1.97385 0.00000 0.00000
|
|
198 9PY -1.03276 0.00000 0.00000 0.03543 0.10380
|
|
199 9PZ -1.32010 0.00000 0.00000 -0.01611 -0.48354
|
|
200 10D 0 -0.00096 0.00000 0.00000 0.00568 -0.00697
|
|
201 10D+1 0.00000 0.01786 -0.00350 0.00000 0.00000
|
|
202 10D-1 -0.00472 0.00000 0.00000 0.00829 -0.01857
|
|
203 10D+2 -0.00140 0.00000 0.00000 0.01275 -0.00648
|
|
204 10D-2 0.00000 0.00385 -0.00080 0.00000 0.00000
|
|
205 11D 0 -0.03112 0.00000 0.00000 -0.02763 0.04064
|
|
206 11D+1 0.00000 -0.08570 -0.00520 0.00000 0.00000
|
|
207 11D-1 -0.03150 0.00000 0.00000 -0.06073 0.05172
|
|
208 11D+2 -0.07470 0.00000 0.00000 -0.07291 0.00357
|
|
209 11D-2 0.00000 -0.03271 0.03257 0.00000 0.00000
|
|
210 12D 0 -0.99654 0.00000 0.00000 0.59179 -0.39125
|
|
211 12D+1 0.00000 0.39120 -1.09412 0.00000 0.00000
|
|
212 12D-1 0.85442 0.00000 0.00000 -0.04423 -0.82599
|
|
213 12D+2 -0.37207 0.00000 0.00000 0.23170 -0.67525
|
|
214 12D-2 0.00000 0.22161 2.06679 0.00000 0.00000
|
|
215 13F 0 -0.00821 0.00000 0.00000 -0.00942 -0.00390
|
|
216 13F+1 0.00000 -0.00242 0.00819 0.00000 0.00000
|
|
217 13F-1 0.00193 0.00000 0.00000 -0.00627 -0.00766
|
|
218 13F+2 -0.01113 0.00000 0.00000 0.01330 -0.00119
|
|
219 13F-2 0.00000 -0.00476 0.01507 0.00000 0.00000
|
|
220 13F+3 0.00000 -0.00152 -0.00464 0.00000 0.00000
|
|
221 13F-3 0.00942 0.00000 0.00000 0.00246 0.00135
|
|
222 14F 0 0.03074 0.00000 0.00000 0.06731 -0.00962
|
|
223 14F+1 0.00000 0.00792 -0.07009 0.00000 0.00000
|
|
224 14F-1 0.15572 0.00000 0.00000 -0.03383 0.07878
|
|
225 14F+2 0.10277 0.00000 0.00000 -0.10516 -0.00799
|
|
226 14F-2 0.00000 0.04952 0.13220 0.00000 0.00000
|
|
227 14F+3 0.00000 0.03278 0.26644 0.00000 0.00000
|
|
228 14F-3 0.01337 0.00000 0.00000 -0.01556 0.00818
|
|
229 15G 0 0.00551 0.00000 0.00000 -0.00282 0.00060
|
|
230 15G+1 0.00000 0.00003 0.00310 0.00000 0.00000
|
|
231 15G-1 0.00614 0.00000 0.00000 -0.00333 0.00475
|
|
232 15G+2 0.00966 0.00000 0.00000 -0.00254 0.00451
|
|
233 15G-2 0.00000 0.00294 0.00569 0.00000 0.00000
|
|
234 15G+3 0.00000 0.00522 0.01905 0.00000 0.00000
|
|
235 15G-3 -0.00237 0.00000 0.00000 -0.00071 -0.00215
|
|
236 15G+4 0.00053 0.00000 0.00000 -0.00039 -0.00120
|
|
237 15G-4 0.00000 -0.00498 -0.01426 0.00000 0.00000
|
|
238 4 H 1S 0.00524 0.00000 0.00000 -0.00263 -0.00073
|
|
239 2S 0.12324 0.00000 0.00000 -0.08670 -0.42754
|
|
240 3S -3.24365 0.00000 0.00000 0.28509 -1.70373
|
|
241 4S -2.52850 0.00000 0.00000 0.16708 1.56004
|
|
242 5S 0.96120 0.00000 0.00000 0.15738 0.16666
|
|
243 6PX 0.00000 0.01109 0.06602 0.00000 0.00000
|
|
244 6PY 0.00562 0.00000 0.00000 -0.01720 -0.04095
|
|
245 6PZ 0.02131 0.00000 0.00000 0.01525 -0.03244
|
|
246 7PX 0.00000 -0.05194 -0.37454 0.00000 0.00000
|
|
247 7PY -0.02615 0.00000 0.00000 0.07504 0.19951
|
|
248 7PZ -0.13856 0.00000 0.00000 -0.08875 0.15915
|
|
249 8PX 0.00000 0.40702 2.76474 0.00000 0.00000
|
|
250 8PY -0.91501 0.00000 0.00000 -0.29970 -2.14207
|
|
251 8PZ 0.63151 0.00000 0.00000 0.72629 -1.62462
|
|
252 9PX 0.00000 0.30149 1.97385 0.00000 0.00000
|
|
253 9PY -1.03276 0.00000 0.00000 -0.03543 0.10380
|
|
254 9PZ 1.32010 0.00000 0.00000 -0.01611 0.48354
|
|
255 10D 0 0.00096 0.00000 0.00000 0.00568 0.00697
|
|
256 10D+1 0.00000 0.01786 0.00350 0.00000 0.00000
|
|
257 10D-1 -0.00472 0.00000 0.00000 -0.00829 -0.01857
|
|
258 10D+2 0.00140 0.00000 0.00000 0.01275 0.00648
|
|
259 10D-2 0.00000 -0.00385 -0.00080 0.00000 0.00000
|
|
260 11D 0 0.03112 0.00000 0.00000 -0.02763 -0.04064
|
|
261 11D+1 0.00000 -0.08570 0.00520 0.00000 0.00000
|
|
262 11D-1 -0.03150 0.00000 0.00000 0.06073 0.05172
|
|
263 11D+2 0.07470 0.00000 0.00000 -0.07291 -0.00357
|
|
264 11D-2 0.00000 0.03271 0.03257 0.00000 0.00000
|
|
265 12D 0 0.99654 0.00000 0.00000 0.59179 0.39125
|
|
266 12D+1 0.00000 0.39120 1.09412 0.00000 0.00000
|
|
267 12D-1 0.85442 0.00000 0.00000 0.04423 -0.82599
|
|
268 12D+2 0.37207 0.00000 0.00000 0.23170 0.67525
|
|
269 12D-2 0.00000 -0.22161 2.06679 0.00000 0.00000
|
|
270 13F 0 0.00821 0.00000 0.00000 -0.00942 0.00390
|
|
271 13F+1 0.00000 -0.00242 -0.00819 0.00000 0.00000
|
|
272 13F-1 0.00193 0.00000 0.00000 0.00627 -0.00766
|
|
273 13F+2 0.01113 0.00000 0.00000 0.01330 0.00119
|
|
274 13F-2 0.00000 0.00476 0.01507 0.00000 0.00000
|
|
275 13F+3 0.00000 -0.00152 0.00464 0.00000 0.00000
|
|
276 13F-3 0.00942 0.00000 0.00000 -0.00246 0.00135
|
|
277 14F 0 -0.03074 0.00000 0.00000 0.06731 0.00962
|
|
278 14F+1 0.00000 0.00792 0.07009 0.00000 0.00000
|
|
279 14F-1 0.15572 0.00000 0.00000 0.03383 0.07878
|
|
280 14F+2 -0.10277 0.00000 0.00000 -0.10516 0.00799
|
|
281 14F-2 0.00000 -0.04952 0.13220 0.00000 0.00000
|
|
282 14F+3 0.00000 0.03278 -0.26644 0.00000 0.00000
|
|
283 14F-3 0.01337 0.00000 0.00000 0.01556 0.00818
|
|
284 15G 0 -0.00551 0.00000 0.00000 -0.00282 -0.00060
|
|
285 15G+1 0.00000 0.00003 -0.00310 0.00000 0.00000
|
|
286 15G-1 0.00614 0.00000 0.00000 0.00333 0.00475
|
|
287 15G+2 -0.00966 0.00000 0.00000 -0.00254 -0.00451
|
|
288 15G-2 0.00000 -0.00294 0.00569 0.00000 0.00000
|
|
289 15G+3 0.00000 0.00522 -0.01905 0.00000 0.00000
|
|
290 15G-3 -0.00237 0.00000 0.00000 0.00071 -0.00215
|
|
291 15G+4 -0.00053 0.00000 0.00000 -0.00039 0.00120
|
|
292 15G-4 0.00000 0.00498 -0.01426 0.00000 0.00000
|
|
76 77 78 79 80
|
|
(A1)--V (A1)--V (B1)--V (A2)--V (B2)--V
|
|
Eigenvalues -- 2.91710 2.97043 2.99681 3.06659 3.07253
|
|
1 1 O 1S -0.04359 0.03336 0.00000 0.00000 0.00000
|
|
2 2S 0.04418 -0.04210 0.00000 0.00000 0.00000
|
|
3 3S -0.17149 0.09579 0.00000 0.00000 0.00000
|
|
4 4S 1.66516 -0.49096 0.00000 0.00000 0.00000
|
|
5 5S -9.57352 -4.10442 0.00000 0.00000 0.00000
|
|
6 6S -5.48861 -0.54787 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 -0.02920 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.01997
|
|
9 7PZ 0.02925 0.04404 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.08239 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 -0.09274
|
|
12 8PZ -0.21681 0.02810 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 -0.36120 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.27148
|
|
15 9PZ 2.18648 0.52826 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 -3.31977 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 6.49781
|
|
18 10PZ 2.88453 0.60565 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 -0.66398 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.23612
|
|
21 11PZ 0.56762 -0.18874 0.00000 0.00000 0.00000
|
|
22 12D 0 0.02903 -0.00479 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 -0.00712 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 -0.00800
|
|
25 12D+2 -0.00984 -0.02087 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.05900 0.00000
|
|
27 13D 0 -0.06995 0.01158 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 -0.07017 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.09692
|
|
30 13D+2 0.01205 0.05265 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 -0.13003 0.00000
|
|
32 14D 0 -0.26212 -0.03536 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.15614 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 -0.34255
|
|
35 14D+2 -0.14891 -0.39225 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 1.10176 0.00000
|
|
37 15D 0 0.02288 0.08295 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 2.89645 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 -3.73809
|
|
40 15D+2 -0.00907 -0.44698 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 -0.33428 0.00000
|
|
42 16F 0 -0.02112 0.00979 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 -0.01062 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.01413
|
|
45 16F+2 -0.00748 0.01560 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 -0.02666 0.00000
|
|
47 16F+3 0.00000 0.00000 -0.01513 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.01288
|
|
49 17F 0 0.15985 -0.04541 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.04395 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 -0.06045
|
|
52 17F+2 0.03496 -0.06232 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.10800 0.00000
|
|
54 17F+3 0.00000 0.00000 0.06402 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 -0.05618
|
|
56 18F 0 -0.69733 0.27586 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 -1.71349 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 1.51973
|
|
59 18F+2 -0.43745 0.57541 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 -0.63734 0.00000
|
|
61 18F+3 0.00000 0.00000 -0.38870 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.33061
|
|
63 19G 0 -0.01525 0.00341 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 -0.01766 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.01006
|
|
66 19G+2 -0.00736 0.00120 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00673 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00149 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00023
|
|
70 19G+4 -0.00059 0.00128 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00054 0.00000
|
|
72 20G 0 0.06597 -0.02298 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.20083 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 -0.13318
|
|
75 20G+2 0.05626 -0.01399 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 -0.04405 0.00000
|
|
77 20G+3 0.00000 0.00000 -0.01147 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00244
|
|
79 20G+4 0.00229 -0.00836 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00155 0.00000
|
|
81 21H 0 -0.00510 0.00235 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 -0.02147 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.01812
|
|
84 21H+2 -0.00509 -0.00057 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00183 0.00000
|
|
86 21H+3 0.00000 0.00000 -0.00128 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 -0.00225
|
|
88 21H+4 -0.00082 0.00141 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00008 0.00000
|
|
90 21H+5 0.00000 0.00000 -0.00014 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 -0.00010
|
|
92 2 C 1S -0.01436 -0.03914 0.00000 0.00000 0.00000
|
|
93 2S 0.03091 0.03815 0.00000 0.00000 0.00000
|
|
94 3S 0.21852 -0.09838 0.00000 0.00000 0.00000
|
|
95 4S -5.96605 -5.07309 0.00000 0.00000 0.00000
|
|
96 5S 18.61398 27.54739 0.00000 0.00000 0.00000
|
|
97 6S 2.04886 3.29422 0.00000 0.00000 0.00000
|
|
98 7PX 0.00000 0.00000 0.05216 0.00000 0.00000
|
|
99 7PY 0.00000 0.00000 0.00000 0.00000 -0.00894
|
|
100 7PZ 0.02554 -0.07267 0.00000 0.00000 0.00000
|
|
101 8PX 0.00000 0.00000 0.78205 0.00000 0.00000
|
|
102 8PY 0.00000 0.00000 0.00000 0.00000 0.26693
|
|
103 8PZ -0.02867 0.21264 0.00000 0.00000 0.00000
|
|
104 9PX 0.00000 0.00000 -0.89937 0.00000 0.00000
|
|
105 9PY 0.00000 0.00000 0.00000 0.00000 -3.25881
|
|
106 9PZ -2.25251 -4.03494 0.00000 0.00000 0.00000
|
|
107 10PX 0.00000 0.00000 0.39193 0.00000 0.00000
|
|
108 10PY 0.00000 0.00000 0.00000 0.00000 -5.75403
|
|
109 10PZ 2.84265 -1.85463 0.00000 0.00000 0.00000
|
|
110 11PX 0.00000 0.00000 -0.10254 0.00000 0.00000
|
|
111 11PY 0.00000 0.00000 0.00000 0.00000 1.05695
|
|
112 11PZ -0.18894 -0.06025 0.00000 0.00000 0.00000
|
|
113 12D 0 0.04933 0.00469 0.00000 0.00000 0.00000
|
|
114 12D+1 0.00000 0.00000 0.00031 0.00000 0.00000
|
|
115 12D-1 0.00000 0.00000 0.00000 0.00000 0.00336
|
|
116 12D+2 -0.01319 -0.04329 0.00000 0.00000 0.00000
|
|
117 12D-2 0.00000 0.00000 0.00000 -0.01268 0.00000
|
|
118 13D 0 -0.42916 0.11602 0.00000 0.00000 0.00000
|
|
119 13D+1 0.00000 0.00000 -0.11252 0.00000 0.00000
|
|
120 13D-1 0.00000 0.00000 0.00000 0.00000 -0.01441
|
|
121 13D+2 0.02463 0.30784 0.00000 0.00000 0.00000
|
|
122 13D-2 0.00000 0.00000 0.00000 -0.04867 0.00000
|
|
123 14D 0 5.81178 -1.73180 0.00000 0.00000 0.00000
|
|
124 14D+1 0.00000 0.00000 4.18006 0.00000 0.00000
|
|
125 14D-1 0.00000 0.00000 0.00000 0.00000 -0.08751
|
|
126 14D+2 -1.29740 -6.51650 0.00000 0.00000 0.00000
|
|
127 14D-2 0.00000 0.00000 0.00000 -0.03861 0.00000
|
|
128 15D 0 4.22089 -0.17434 0.00000 0.00000 0.00000
|
|
129 15D+1 0.00000 0.00000 1.68267 0.00000 0.00000
|
|
130 15D-1 0.00000 0.00000 0.00000 0.00000 -0.18850
|
|
131 15D+2 0.53632 -2.58654 0.00000 0.00000 0.00000
|
|
132 15D-2 0.00000 0.00000 0.00000 0.68370 0.00000
|
|
133 16F 0 -0.08568 -0.01234 0.00000 0.00000 0.00000
|
|
134 16F+1 0.00000 0.00000 -0.08501 0.00000 0.00000
|
|
135 16F-1 0.00000 0.00000 0.00000 0.00000 0.07559
|
|
136 16F+2 -0.00578 -0.05625 0.00000 0.00000 0.00000
|
|
137 16F-2 0.00000 0.00000 0.00000 -0.01384 0.00000
|
|
138 16F+3 0.00000 0.00000 -0.02029 0.00000 0.00000
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|
139 16F-3 0.00000 0.00000 0.00000 0.00000 -0.01591
|
|
140 17F 0 0.62612 0.23976 0.00000 0.00000 0.00000
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|
141 17F+1 0.00000 0.00000 0.77925 0.00000 0.00000
|
|
142 17F-1 0.00000 0.00000 0.00000 0.00000 -0.75917
|
|
143 17F+2 0.22026 0.58579 0.00000 0.00000 0.00000
|
|
144 17F-2 0.00000 0.00000 0.00000 0.07603 0.00000
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|
145 17F+3 0.00000 0.00000 0.20573 0.00000 0.00000
|
|
146 17F-3 0.00000 0.00000 0.00000 0.00000 0.14758
|
|
147 18F 0 1.66639 4.57379 0.00000 0.00000 0.00000
|
|
148 18F+1 0.00000 0.00000 0.59797 0.00000 0.00000
|
|
149 18F-1 0.00000 0.00000 0.00000 0.00000 -6.01928
|
|
150 18F+2 1.56677 3.67017 0.00000 0.00000 0.00000
|
|
151 18F-2 0.00000 0.00000 0.00000 -1.06511 0.00000
|
|
152 18F+3 0.00000 0.00000 1.34376 0.00000 0.00000
|
|
153 18F-3 0.00000 0.00000 0.00000 0.00000 -1.52521
|
|
154 19G 0 0.00684 -0.00647 0.00000 0.00000 0.00000
|
|
155 19G+1 0.00000 0.00000 0.00304 0.00000 0.00000
|
|
156 19G-1 0.00000 0.00000 0.00000 0.00000 -0.01735
|
|
157 19G+2 0.01171 0.00030 0.00000 0.00000 0.00000
|
|
158 19G-2 0.00000 0.00000 0.00000 -0.03070 0.00000
|
|
159 19G+3 0.00000 0.00000 -0.00672 0.00000 0.00000
|
|
160 19G-3 0.00000 0.00000 0.00000 0.00000 -0.02569
|
|
161 19G+4 0.01718 0.00318 0.00000 0.00000 0.00000
|
|
162 19G-4 0.00000 0.00000 0.00000 -0.00285 0.00000
|
|
163 20G 0 0.06440 -0.05923 0.00000 0.00000 0.00000
|
|
164 20G+1 0.00000 0.00000 0.53785 0.00000 0.00000
|
|
165 20G-1 0.00000 0.00000 0.00000 0.00000 -0.10481
|
|
166 20G+2 -0.79839 0.03571 0.00000 0.00000 0.00000
|
|
167 20G-2 0.00000 0.00000 0.00000 0.31609 0.00000
|
|
168 20G+3 0.00000 0.00000 -0.35582 0.00000 0.00000
|
|
169 20G-3 0.00000 0.00000 0.00000 0.00000 0.05779
|
|
170 20G+4 -0.17447 0.41188 0.00000 0.00000 0.00000
|
|
171 20G-4 0.00000 0.00000 0.00000 -0.12925 0.00000
|
|
172 21H 0 0.12532 -0.02899 0.00000 0.00000 0.00000
|
|
173 21H+1 0.00000 0.00000 0.07977 0.00000 0.00000
|
|
174 21H-1 0.00000 0.00000 0.00000 0.00000 -0.05278
|
|
175 21H+2 0.04260 -0.04807 0.00000 0.00000 0.00000
|
|
176 21H-2 0.00000 0.00000 0.00000 -0.01097 0.00000
|
|
177 21H+3 0.00000 0.00000 0.05662 0.00000 0.00000
|
|
178 21H-3 0.00000 0.00000 0.00000 0.00000 0.04691
|
|
179 21H+4 -0.00938 -0.05184 0.00000 0.00000 0.00000
|
|
180 21H-4 0.00000 0.00000 0.00000 0.04137 0.00000
|
|
181 21H+5 0.00000 0.00000 -0.03043 0.00000 0.00000
|
|
182 21H-5 0.00000 0.00000 0.00000 0.00000 0.02200
|
|
183 3 H 1S -0.00010 -0.00414 0.00000 0.00000 0.00398
|
|
184 2S -0.33650 0.13915 0.00000 0.00000 -0.35095
|
|
185 3S -4.57226 -11.81664 0.00000 0.00000 2.49207
|
|
186 4S -0.31953 -4.99770 0.00000 0.00000 3.41975
|
|
187 5S -0.02072 -0.01536 0.00000 0.00000 -0.89518
|
|
188 6PX 0.00000 0.00000 0.02777 0.00245 0.00000
|
|
189 6PY 0.03392 0.01331 0.00000 0.00000 -0.03173
|
|
190 6PZ 0.01121 -0.04469 0.00000 0.00000 -0.05485
|
|
191 7PX 0.00000 0.00000 -0.16831 0.00588 0.00000
|
|
192 7PY -0.21025 -0.10426 0.00000 0.00000 0.21505
|
|
193 7PZ -0.08259 0.28641 0.00000 0.00000 0.29188
|
|
194 8PX 0.00000 0.00000 1.49431 -0.31701 0.00000
|
|
195 8PY 2.86119 3.10832 0.00000 0.00000 -2.36973
|
|
196 8PZ 0.09606 -3.86509 0.00000 0.00000 -2.34256
|
|
197 9PX 0.00000 0.00000 1.38204 -0.61659 0.00000
|
|
198 9PY 1.21827 1.23974 0.00000 0.00000 -2.38031
|
|
199 9PZ 2.07174 -2.28445 0.00000 0.00000 -0.68181
|
|
200 10D 0 -0.01626 0.02089 0.00000 0.00000 0.00046
|
|
201 10D+1 0.00000 0.00000 -0.00049 0.01971 0.00000
|
|
202 10D-1 -0.01960 -0.00066 0.00000 0.00000 -0.00278
|
|
203 10D+2 -0.01202 -0.01431 0.00000 0.00000 0.01632
|
|
204 10D-2 0.00000 0.00000 0.00582 -0.01764 0.00000
|
|
205 11D 0 0.14545 -0.12646 0.00000 0.00000 -0.01488
|
|
206 11D+1 0.00000 0.00000 0.01637 -0.11584 0.00000
|
|
207 11D-1 0.15945 0.16317 0.00000 0.00000 -0.01762
|
|
208 11D+2 0.15866 0.19212 0.00000 0.00000 -0.12004
|
|
209 11D-2 0.00000 0.00000 -0.05287 0.11301 0.00000
|
|
210 12D 0 1.38584 -0.42636 0.00000 0.00000 -1.65176
|
|
211 12D+1 0.00000 0.00000 0.74145 0.17053 0.00000
|
|
212 12D-1 -0.89651 1.79923 0.00000 0.00000 0.41024
|
|
213 12D+2 0.84800 -0.49028 0.00000 0.00000 -0.86321
|
|
214 12D-2 0.00000 0.00000 -1.25273 0.23285 0.00000
|
|
215 13F 0 0.00476 0.00708 0.00000 0.00000 -0.00623
|
|
216 13F+1 0.00000 0.00000 0.01632 0.01196 0.00000
|
|
217 13F-1 -0.00425 0.00888 0.00000 0.00000 0.00370
|
|
218 13F+2 0.00190 0.01877 0.00000 0.00000 -0.01028
|
|
219 13F-2 0.00000 0.00000 0.00836 0.00018 0.00000
|
|
220 13F+3 0.00000 0.00000 -0.01053 -0.00420 0.00000
|
|
221 13F-3 -0.00548 -0.01498 0.00000 0.00000 0.00296
|
|
222 14F 0 0.10511 -0.03852 0.00000 0.00000 -0.01946
|
|
223 14F+1 0.00000 0.00000 -0.09296 -0.06165 0.00000
|
|
224 14F-1 -0.23738 0.16162 0.00000 0.00000 0.14616
|
|
225 14F+2 0.02352 0.01319 0.00000 0.00000 0.04316
|
|
226 14F-2 0.00000 0.00000 -0.19691 0.03825 0.00000
|
|
227 14F+3 0.00000 0.00000 -0.10571 0.09995 0.00000
|
|
228 14F-3 -0.11268 0.09540 0.00000 0.00000 0.09229
|
|
229 15G 0 -0.00543 0.00372 0.00000 0.00000 0.00633
|
|
230 15G+1 0.00000 0.00000 -0.00291 0.00084 0.00000
|
|
231 15G-1 -0.01233 0.00862 0.00000 0.00000 0.00698
|
|
232 15G+2 -0.01078 0.00766 0.00000 0.00000 0.00979
|
|
233 15G-2 0.00000 0.00000 -0.00388 -0.00324 0.00000
|
|
234 15G+3 0.00000 0.00000 -0.01295 0.00038 0.00000
|
|
235 15G-3 0.00074 -0.00030 0.00000 0.00000 0.00185
|
|
236 15G+4 -0.00585 0.00311 0.00000 0.00000 0.00514
|
|
237 15G-4 0.00000 0.00000 0.01230 -0.00433 0.00000
|
|
238 4 H 1S -0.00010 -0.00414 0.00000 0.00000 -0.00398
|
|
239 2S -0.33650 0.13915 0.00000 0.00000 0.35095
|
|
240 3S -4.57226 -11.81664 0.00000 0.00000 -2.49207
|
|
241 4S -0.31953 -4.99770 0.00000 0.00000 -3.41975
|
|
242 5S -0.02072 -0.01536 0.00000 0.00000 0.89518
|
|
243 6PX 0.00000 0.00000 0.02777 -0.00245 0.00000
|
|
244 6PY -0.03392 -0.01331 0.00000 0.00000 -0.03173
|
|
245 6PZ 0.01121 -0.04469 0.00000 0.00000 0.05485
|
|
246 7PX 0.00000 0.00000 -0.16831 -0.00588 0.00000
|
|
247 7PY 0.21025 0.10426 0.00000 0.00000 0.21505
|
|
248 7PZ -0.08259 0.28641 0.00000 0.00000 -0.29188
|
|
249 8PX 0.00000 0.00000 1.49431 0.31701 0.00000
|
|
250 8PY -2.86119 -3.10832 0.00000 0.00000 -2.36973
|
|
251 8PZ 0.09606 -3.86509 0.00000 0.00000 2.34256
|
|
252 9PX 0.00000 0.00000 1.38204 0.61659 0.00000
|
|
253 9PY -1.21827 -1.23974 0.00000 0.00000 -2.38031
|
|
254 9PZ 2.07174 -2.28445 0.00000 0.00000 0.68181
|
|
255 10D 0 -0.01626 0.02089 0.00000 0.00000 -0.00046
|
|
256 10D+1 0.00000 0.00000 -0.00049 -0.01971 0.00000
|
|
257 10D-1 0.01960 0.00066 0.00000 0.00000 -0.00278
|
|
258 10D+2 -0.01202 -0.01431 0.00000 0.00000 -0.01632
|
|
259 10D-2 0.00000 0.00000 -0.00582 -0.01764 0.00000
|
|
260 11D 0 0.14545 -0.12646 0.00000 0.00000 0.01488
|
|
261 11D+1 0.00000 0.00000 0.01637 0.11584 0.00000
|
|
262 11D-1 -0.15945 -0.16317 0.00000 0.00000 -0.01762
|
|
263 11D+2 0.15866 0.19212 0.00000 0.00000 0.12004
|
|
264 11D-2 0.00000 0.00000 0.05287 0.11301 0.00000
|
|
265 12D 0 1.38584 -0.42636 0.00000 0.00000 1.65176
|
|
266 12D+1 0.00000 0.00000 0.74145 -0.17053 0.00000
|
|
267 12D-1 0.89651 -1.79923 0.00000 0.00000 0.41024
|
|
268 12D+2 0.84800 -0.49028 0.00000 0.00000 0.86321
|
|
269 12D-2 0.00000 0.00000 1.25273 0.23285 0.00000
|
|
270 13F 0 0.00476 0.00708 0.00000 0.00000 0.00623
|
|
271 13F+1 0.00000 0.00000 0.01632 -0.01196 0.00000
|
|
272 13F-1 0.00425 -0.00888 0.00000 0.00000 0.00370
|
|
273 13F+2 0.00190 0.01877 0.00000 0.00000 0.01028
|
|
274 13F-2 0.00000 0.00000 -0.00836 0.00018 0.00000
|
|
275 13F+3 0.00000 0.00000 -0.01053 0.00420 0.00000
|
|
276 13F-3 0.00548 0.01498 0.00000 0.00000 0.00296
|
|
277 14F 0 0.10511 -0.03852 0.00000 0.00000 0.01946
|
|
278 14F+1 0.00000 0.00000 -0.09296 0.06165 0.00000
|
|
279 14F-1 0.23738 -0.16162 0.00000 0.00000 0.14616
|
|
280 14F+2 0.02352 0.01319 0.00000 0.00000 -0.04316
|
|
281 14F-2 0.00000 0.00000 0.19691 0.03825 0.00000
|
|
282 14F+3 0.00000 0.00000 -0.10571 -0.09995 0.00000
|
|
283 14F-3 0.11268 -0.09540 0.00000 0.00000 0.09229
|
|
284 15G 0 -0.00543 0.00372 0.00000 0.00000 -0.00633
|
|
285 15G+1 0.00000 0.00000 -0.00291 -0.00084 0.00000
|
|
286 15G-1 0.01233 -0.00862 0.00000 0.00000 0.00698
|
|
287 15G+2 -0.01078 0.00766 0.00000 0.00000 -0.00979
|
|
288 15G-2 0.00000 0.00000 0.00388 -0.00324 0.00000
|
|
289 15G+3 0.00000 0.00000 -0.01295 -0.00038 0.00000
|
|
290 15G-3 -0.00074 0.00030 0.00000 0.00000 0.00185
|
|
291 15G+4 -0.00585 0.00311 0.00000 0.00000 -0.00514
|
|
292 15G-4 0.00000 0.00000 -0.01230 -0.00433 0.00000
|
|
81 82 83 84 85
|
|
(B2)--V (B1)--V (A2)--V (A1)--V (A1)--V
|
|
Eigenvalues -- 3.18689 3.22400 3.22979 3.23747 3.31549
|
|
1 1 O 1S 0.00000 0.00000 0.00000 -0.04480 0.00945
|
|
2 2S 0.00000 0.00000 0.00000 0.02450 0.03029
|
|
3 3S 0.00000 0.00000 0.00000 -0.29535 0.21553
|
|
4 4S 0.00000 0.00000 0.00000 1.89558 -0.81887
|
|
5 5S 0.00000 0.00000 0.00000 -6.64870 -0.87709
|
|
6 6S 0.00000 0.00000 0.00000 -5.19686 -2.16320
|
|
7 7PX 0.00000 -0.01354 0.00000 0.00000 0.00000
|
|
8 7PY -0.01395 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.01512 -0.02065
|
|
10 8PX 0.00000 0.08777 0.00000 0.00000 0.00000
|
|
11 8PY 0.07251 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 -0.22456 -0.01008
|
|
13 9PX 0.00000 -0.19141 0.00000 0.00000 0.00000
|
|
14 9PY -0.23927 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 1.22114 0.44998
|
|
16 10PX 0.00000 -2.82147 0.00000 0.00000 0.00000
|
|
17 10PY 0.03533 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 4.27123 -2.32371
|
|
19 11PX 0.00000 -0.78363 0.00000 0.00000 0.00000
|
|
20 11PY -0.56647 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.72462 0.05383
|
|
22 12D 0 0.00000 0.00000 0.00000 0.02677 -0.01986
|
|
23 12D+1 0.00000 -0.02194 0.00000 0.00000 0.00000
|
|
24 12D-1 -0.01196 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.03662 0.04515
|
|
26 12D-2 0.00000 0.00000 -0.03584 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 -0.00694 0.00885
|
|
28 13D+1 0.00000 -0.02223 0.00000 0.00000 0.00000
|
|
29 13D-1 -0.03029 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 -0.07469 -0.09190
|
|
31 13D-2 0.00000 0.00000 0.07399 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.09993 -0.64518
|
|
33 14D+1 0.00000 -0.23951 0.00000 0.00000 0.00000
|
|
34 14D-1 -0.02580 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.72750 0.89829
|
|
36 14D-2 0.00000 0.00000 -0.72414 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 -2.02607 2.57405
|
|
38 15D+1 0.00000 2.95117 0.00000 0.00000 0.00000
|
|
39 15D-1 1.48875 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 -1.71215 -1.09006
|
|
41 15D-2 0.00000 0.00000 2.07425 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 -0.00449 -0.01463
|
|
43 16F+1 0.00000 -0.00065 0.00000 0.00000 0.00000
|
|
44 16F-1 -0.00992 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.02839 -0.00580
|
|
46 16F-2 0.00000 0.00000 -0.04260 0.00000 0.00000
|
|
47 16F+3 0.00000 0.01821 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00073 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.02735 0.09536
|
|
50 17F+1 0.00000 0.00777 0.00000 0.00000 0.00000
|
|
51 17F-1 0.04389 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 -0.13742 0.01990
|
|
53 17F-2 0.00000 0.00000 0.20245 0.00000 0.00000
|
|
54 17F+3 0.00000 -0.07867 0.00000 0.00000 0.00000
|
|
55 17F-3 -0.00351 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.65524 -0.89141
|
|
57 18F+1 0.00000 -1.46583 0.00000 0.00000 0.00000
|
|
58 18F-1 -1.45399 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 1.31516 0.21843
|
|
60 18F-2 0.00000 0.00000 -1.87439 0.00000 0.00000
|
|
61 18F+3 0.00000 0.51881 0.00000 0.00000 0.00000
|
|
62 18F-3 -0.02397 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.01111 -0.01151
|
|
64 19G+1 0.00000 -0.02489 0.00000 0.00000 0.00000
|
|
65 19G-1 -0.01896 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.01618 0.01231
|
|
67 19G-2 0.00000 0.00000 -0.01961 0.00000 0.00000
|
|
68 19G+3 0.00000 -0.00205 0.00000 0.00000 0.00000
|
|
69 19G-3 -0.00165 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 -0.00043 0.00101
|
|
71 19G-4 0.00000 0.00000 -0.00013 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 -0.09997 0.07495
|
|
73 20G+1 0.00000 0.23925 0.00000 0.00000 0.00000
|
|
74 20G-1 0.18230 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 -0.11287 -0.09947
|
|
76 20G-2 0.00000 0.00000 0.15389 0.00000 0.00000
|
|
77 20G+3 0.00000 0.01231 0.00000 0.00000 0.00000
|
|
78 20G-3 0.01171 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00618 -0.00229
|
|
80 20G-4 0.00000 0.00000 -0.00266 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00628 -0.00733
|
|
82 21H+1 0.00000 -0.02545 0.00000 0.00000 0.00000
|
|
83 21H-1 -0.01838 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.01027 0.00798
|
|
85 21H-2 0.00000 0.00000 -0.02259 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00115 0.00000 0.00000 0.00000
|
|
87 21H-3 -0.00514 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00090 0.00038
|
|
89 21H-4 0.00000 0.00000 -0.00091 0.00000 0.00000
|
|
90 21H+5 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
91 21H-5 -0.00021 0.00000 0.00000 0.00000 0.00000
|
|
92 2 C 1S 0.00000 0.00000 0.00000 -0.00153 -0.02183
|
|
93 2S 0.00000 0.00000 0.00000 -0.01203 0.06150
|
|
94 3S 0.00000 0.00000 0.00000 -0.12089 0.05557
|
|
95 4S 0.00000 0.00000 0.00000 0.08954 -0.81209
|
|
96 5S 0.00000 0.00000 0.00000 7.12532 -4.70330
|
|
97 6S 0.00000 0.00000 0.00000 0.01368 -1.19717
|
|
98 7PX 0.00000 -0.04452 0.00000 0.00000 0.00000
|
|
99 7PY 0.06860 0.00000 0.00000 0.00000 0.00000
|
|
100 7PZ 0.00000 0.00000 0.00000 -0.05198 0.07866
|
|
101 8PX 0.00000 -1.39659 0.00000 0.00000 0.00000
|
|
102 8PY 0.34555 0.00000 0.00000 0.00000 0.00000
|
|
103 8PZ 0.00000 0.00000 0.00000 -0.88772 -0.12230
|
|
104 9PX 0.00000 6.15910 0.00000 0.00000 0.00000
|
|
105 9PY -1.54388 0.00000 0.00000 0.00000 0.00000
|
|
106 9PZ 0.00000 0.00000 0.00000 6.00235 -2.77006
|
|
107 10PX 0.00000 2.92194 0.00000 0.00000 0.00000
|
|
108 10PY 1.70065 0.00000 0.00000 0.00000 0.00000
|
|
109 10PZ 0.00000 0.00000 0.00000 2.93346 7.88070
|
|
110 11PX 0.00000 0.21993 0.00000 0.00000 0.00000
|
|
111 11PY 0.58963 0.00000 0.00000 0.00000 0.00000
|
|
112 11PZ 0.00000 0.00000 0.00000 0.17991 0.11409
|
|
113 12D 0 0.00000 0.00000 0.00000 -0.02929 0.00681
|
|
114 12D+1 0.00000 -0.03832 0.00000 0.00000 0.00000
|
|
115 12D-1 -0.02321 0.00000 0.00000 0.00000 0.00000
|
|
116 12D+2 0.00000 0.00000 0.00000 0.00350 -0.00920
|
|
117 12D-2 0.00000 0.00000 -0.00800 0.00000 0.00000
|
|
118 13D 0 0.00000 0.00000 0.00000 0.32786 -0.26237
|
|
119 13D+1 0.00000 0.12486 0.00000 0.00000 0.00000
|
|
120 13D-1 0.00368 0.00000 0.00000 0.00000 0.00000
|
|
121 13D+2 0.00000 0.00000 0.00000 -0.01305 -0.04683
|
|
122 13D-2 0.00000 0.00000 0.04274 0.00000 0.00000
|
|
123 14D 0 0.00000 0.00000 0.00000 0.51397 -0.88820
|
|
124 14D+1 0.00000 0.49202 0.00000 0.00000 0.00000
|
|
125 14D-1 4.83065 0.00000 0.00000 0.00000 0.00000
|
|
126 14D+2 0.00000 0.00000 0.00000 0.09389 -0.99522
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|
127 14D-2 0.00000 0.00000 -0.76082 0.00000 0.00000
|
|
128 15D 0 0.00000 0.00000 0.00000 2.33211 2.30424
|
|
129 15D+1 0.00000 0.33397 0.00000 0.00000 0.00000
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130 15D-1 -0.12358 0.00000 0.00000 0.00000 0.00000
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131 15D+2 0.00000 0.00000 0.00000 1.39305 1.92410
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132 15D-2 0.00000 0.00000 -0.61524 0.00000 0.00000
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133 16F 0 0.00000 0.00000 0.00000 -0.02773 -0.03509
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134 16F+1 0.00000 -0.09030 0.00000 0.00000 0.00000
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135 16F-1 -0.05374 0.00000 0.00000 0.00000 0.00000
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|
136 16F+2 0.00000 0.00000 0.00000 -0.00086 0.01947
|
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137 16F-2 0.00000 0.00000 0.01040 0.00000 0.00000
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138 16F+3 0.00000 0.00928 0.00000 0.00000 0.00000
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139 16F-3 0.03680 0.00000 0.00000 0.00000 0.00000
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|
140 17F 0 0.00000 0.00000 0.00000 0.41753 0.20583
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|
141 17F+1 0.00000 0.89076 0.00000 0.00000 0.00000
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|
142 17F-1 0.43475 0.00000 0.00000 0.00000 0.00000
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|
143 17F+2 0.00000 0.00000 0.00000 -0.07763 -0.03352
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|
144 17F-2 0.00000 0.00000 -0.03753 0.00000 0.00000
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|
145 17F+3 0.00000 -0.14240 0.00000 0.00000 0.00000
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|
146 17F-3 -0.06476 0.00000 0.00000 0.00000 0.00000
|
|
147 18F 0 0.00000 0.00000 0.00000 0.84729 0.80758
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|
148 18F+1 0.00000 0.39546 0.00000 0.00000 0.00000
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|
149 18F-1 -3.22395 0.00000 0.00000 0.00000 0.00000
|
|
150 18F+2 0.00000 0.00000 0.00000 0.97350 0.11349
|
|
151 18F-2 0.00000 0.00000 -1.69569 0.00000 0.00000
|
|
152 18F+3 0.00000 -1.90313 0.00000 0.00000 0.00000
|
|
153 18F-3 -0.48037 0.00000 0.00000 0.00000 0.00000
|
|
154 19G 0 0.00000 0.00000 0.00000 -0.00757 0.00346
|
|
155 19G+1 0.00000 0.02163 0.00000 0.00000 0.00000
|
|
156 19G-1 0.00429 0.00000 0.00000 0.00000 0.00000
|
|
157 19G+2 0.00000 0.00000 0.00000 -0.01407 -0.04882
|
|
158 19G-2 0.00000 0.00000 0.04314 0.00000 0.00000
|
|
159 19G+3 0.00000 0.02703 0.00000 0.00000 0.00000
|
|
160 19G-3 -0.04595 0.00000 0.00000 0.00000 0.00000
|
|
161 19G+4 0.00000 0.00000 0.00000 -0.01449 0.01758
|
|
162 19G-4 0.00000 0.00000 0.00839 0.00000 0.00000
|
|
163 20G 0 0.00000 0.00000 0.00000 0.73384 0.21747
|
|
164 20G+1 0.00000 0.55004 0.00000 0.00000 0.00000
|
|
165 20G-1 0.67456 0.00000 0.00000 0.00000 0.00000
|
|
166 20G+2 0.00000 0.00000 0.00000 0.86300 0.57414
|
|
167 20G-2 0.00000 0.00000 -0.69005 0.00000 0.00000
|
|
168 20G+3 0.00000 0.23891 0.00000 0.00000 0.00000
|
|
169 20G-3 0.08578 0.00000 0.00000 0.00000 0.00000
|
|
170 20G+4 0.00000 0.00000 0.00000 0.23199 -0.10259
|
|
171 20G-4 0.00000 0.00000 -0.09763 0.00000 0.00000
|
|
172 21H 0 0.00000 0.00000 0.00000 -0.04528 0.00088
|
|
173 21H+1 0.00000 0.03155 0.00000 0.00000 0.00000
|
|
174 21H-1 0.04204 0.00000 0.00000 0.00000 0.00000
|
|
175 21H+2 0.00000 0.00000 0.00000 -0.03741 0.02116
|
|
176 21H-2 0.00000 0.00000 -0.06901 0.00000 0.00000
|
|
177 21H+3 0.00000 -0.03220 0.00000 0.00000 0.00000
|
|
178 21H-3 0.06673 0.00000 0.00000 0.00000 0.00000
|
|
179 21H+4 0.00000 0.00000 0.00000 -0.00108 0.00936
|
|
180 21H-4 0.00000 0.00000 0.00023 0.00000 0.00000
|
|
181 21H+5 0.00000 0.04937 0.00000 0.00000 0.00000
|
|
182 21H-5 0.01853 0.00000 0.00000 0.00000 0.00000
|
|
183 3 H 1S 0.00688 0.00000 0.00000 -0.00942 -0.01361
|
|
184 2S 0.01616 0.00000 0.00000 0.04051 -0.31297
|
|
185 3S 3.29469 0.00000 0.00000 0.27978 0.23118
|
|
186 4S -1.67233 0.00000 0.00000 1.05734 4.29488
|
|
187 5S -0.29596 0.00000 0.00000 0.02819 -0.03007
|
|
188 6PX 0.00000 -0.02885 -0.00782 0.00000 0.00000
|
|
189 6PY -0.03974 0.00000 0.00000 0.01409 0.01925
|
|
190 6PZ -0.02266 0.00000 0.00000 -0.00029 -0.03048
|
|
191 7PX 0.00000 0.17464 0.03998 0.00000 0.00000
|
|
192 7PY 0.28698 0.00000 0.00000 -0.06169 -0.13300
|
|
193 7PZ 0.10901 0.00000 0.00000 0.04921 0.18758
|
|
194 8PX 0.00000 -1.64672 -0.36234 0.00000 0.00000
|
|
195 8PY -3.01705 0.00000 0.00000 -0.77695 0.38720
|
|
196 8PZ -0.86007 0.00000 0.00000 -0.70234 -1.24713
|
|
197 9PX 0.00000 -1.51269 0.11780 0.00000 0.00000
|
|
198 9PY 0.03143 0.00000 0.00000 0.41861 -1.14546
|
|
199 9PZ -1.12716 0.00000 0.00000 0.72891 0.85327
|
|
200 10D 0 0.02128 0.00000 0.00000 0.04507 -0.00227
|
|
201 10D+1 0.00000 0.00461 0.01491 0.00000 0.00000
|
|
202 10D-1 0.01134 0.00000 0.00000 -0.00709 -0.00462
|
|
203 10D+2 0.04455 0.00000 0.00000 0.02623 -0.01372
|
|
204 10D-2 0.00000 -0.00582 0.00778 0.00000 0.00000
|
|
205 11D 0 -0.13774 0.00000 0.00000 -0.34034 -0.01146
|
|
206 11D+1 0.00000 -0.02703 -0.07326 0.00000 0.00000
|
|
207 11D-1 -0.07795 0.00000 0.00000 0.04536 0.00848
|
|
208 11D+2 -0.28075 0.00000 0.00000 -0.21673 0.04148
|
|
209 11D-2 0.00000 0.04660 -0.05566 0.00000 0.00000
|
|
210 12D 0 -0.69153 0.00000 0.00000 -0.20921 -0.36579
|
|
211 12D+1 0.00000 -1.14414 0.21332 0.00000 0.00000
|
|
212 12D-1 0.29332 0.00000 0.00000 0.23227 0.43386
|
|
213 12D+2 -0.45544 0.00000 0.00000 -0.06437 -0.17954
|
|
214 12D-2 0.00000 1.08208 0.09829 0.00000 0.00000
|
|
215 13F 0 0.01826 0.00000 0.00000 -0.00894 -0.00466
|
|
216 13F+1 0.00000 0.00782 0.01822 0.00000 0.00000
|
|
217 13F-1 0.01103 0.00000 0.00000 0.00850 -0.00008
|
|
218 13F+2 -0.01509 0.00000 0.00000 0.00490 -0.00192
|
|
219 13F-2 0.00000 -0.00190 -0.00197 0.00000 0.00000
|
|
220 13F+3 0.00000 0.00235 0.00325 0.00000 0.00000
|
|
221 13F-3 -0.02298 0.00000 0.00000 -0.00208 0.00831
|
|
222 14F 0 -0.18416 0.00000 0.00000 -0.06361 0.03541
|
|
223 14F+1 0.00000 -0.07820 -0.17567 0.00000 0.00000
|
|
224 14F-1 0.02630 0.00000 0.00000 0.22002 0.07404
|
|
225 14F+2 0.01956 0.00000 0.00000 -0.03800 0.04856
|
|
226 14F-2 0.00000 0.18855 0.02219 0.00000 0.00000
|
|
227 14F+3 0.00000 0.13519 -0.08156 0.00000 0.00000
|
|
228 14F-3 0.27917 0.00000 0.00000 0.10937 -0.05137
|
|
229 15G 0 -0.00268 0.00000 0.00000 0.00716 0.00180
|
|
230 15G+1 0.00000 0.00394 -0.00162 0.00000 0.00000
|
|
231 15G-1 0.00325 0.00000 0.00000 0.01126 0.00038
|
|
232 15G+2 -0.00167 0.00000 0.00000 0.00656 0.00207
|
|
233 15G-2 0.00000 0.00440 0.00584 0.00000 0.00000
|
|
234 15G+3 0.00000 0.01609 -0.00153 0.00000 0.00000
|
|
235 15G-3 0.00490 0.00000 0.00000 0.00184 -0.00061
|
|
236 15G+4 0.00145 0.00000 0.00000 0.00091 0.00033
|
|
237 15G-4 0.00000 -0.01216 0.00302 0.00000 0.00000
|
|
238 4 H 1S -0.00688 0.00000 0.00000 -0.00942 -0.01361
|
|
239 2S -0.01616 0.00000 0.00000 0.04051 -0.31297
|
|
240 3S -3.29469 0.00000 0.00000 0.27978 0.23118
|
|
241 4S 1.67233 0.00000 0.00000 1.05734 4.29488
|
|
242 5S 0.29596 0.00000 0.00000 0.02819 -0.03007
|
|
243 6PX 0.00000 -0.02885 0.00782 0.00000 0.00000
|
|
244 6PY -0.03974 0.00000 0.00000 -0.01409 -0.01925
|
|
245 6PZ 0.02266 0.00000 0.00000 -0.00029 -0.03048
|
|
246 7PX 0.00000 0.17464 -0.03998 0.00000 0.00000
|
|
247 7PY 0.28698 0.00000 0.00000 0.06169 0.13300
|
|
248 7PZ -0.10901 0.00000 0.00000 0.04921 0.18758
|
|
249 8PX 0.00000 -1.64672 0.36234 0.00000 0.00000
|
|
250 8PY -3.01705 0.00000 0.00000 0.77695 -0.38720
|
|
251 8PZ 0.86007 0.00000 0.00000 -0.70234 -1.24713
|
|
252 9PX 0.00000 -1.51269 -0.11780 0.00000 0.00000
|
|
253 9PY 0.03143 0.00000 0.00000 -0.41861 1.14546
|
|
254 9PZ 1.12716 0.00000 0.00000 0.72891 0.85327
|
|
255 10D 0 -0.02128 0.00000 0.00000 0.04507 -0.00227
|
|
256 10D+1 0.00000 0.00461 -0.01491 0.00000 0.00000
|
|
257 10D-1 0.01134 0.00000 0.00000 0.00709 0.00462
|
|
258 10D+2 -0.04455 0.00000 0.00000 0.02623 -0.01372
|
|
259 10D-2 0.00000 0.00582 0.00778 0.00000 0.00000
|
|
260 11D 0 0.13774 0.00000 0.00000 -0.34034 -0.01146
|
|
261 11D+1 0.00000 -0.02703 0.07326 0.00000 0.00000
|
|
262 11D-1 -0.07795 0.00000 0.00000 -0.04536 -0.00848
|
|
263 11D+2 0.28075 0.00000 0.00000 -0.21673 0.04148
|
|
264 11D-2 0.00000 -0.04660 -0.05566 0.00000 0.00000
|
|
265 12D 0 0.69153 0.00000 0.00000 -0.20921 -0.36579
|
|
266 12D+1 0.00000 -1.14414 -0.21332 0.00000 0.00000
|
|
267 12D-1 0.29332 0.00000 0.00000 -0.23227 -0.43386
|
|
268 12D+2 0.45544 0.00000 0.00000 -0.06437 -0.17954
|
|
269 12D-2 0.00000 -1.08208 0.09829 0.00000 0.00000
|
|
270 13F 0 -0.01826 0.00000 0.00000 -0.00894 -0.00466
|
|
271 13F+1 0.00000 0.00782 -0.01822 0.00000 0.00000
|
|
272 13F-1 0.01103 0.00000 0.00000 -0.00850 0.00008
|
|
273 13F+2 0.01509 0.00000 0.00000 0.00490 -0.00192
|
|
274 13F-2 0.00000 0.00190 -0.00197 0.00000 0.00000
|
|
275 13F+3 0.00000 0.00235 -0.00325 0.00000 0.00000
|
|
276 13F-3 -0.02298 0.00000 0.00000 0.00208 -0.00831
|
|
277 14F 0 0.18416 0.00000 0.00000 -0.06361 0.03541
|
|
278 14F+1 0.00000 -0.07820 0.17567 0.00000 0.00000
|
|
279 14F-1 0.02630 0.00000 0.00000 -0.22002 -0.07404
|
|
280 14F+2 -0.01956 0.00000 0.00000 -0.03800 0.04856
|
|
281 14F-2 0.00000 -0.18855 0.02219 0.00000 0.00000
|
|
282 14F+3 0.00000 0.13519 0.08156 0.00000 0.00000
|
|
283 14F-3 0.27917 0.00000 0.00000 -0.10937 0.05137
|
|
284 15G 0 0.00268 0.00000 0.00000 0.00716 0.00180
|
|
285 15G+1 0.00000 0.00394 0.00162 0.00000 0.00000
|
|
286 15G-1 0.00325 0.00000 0.00000 -0.01126 -0.00038
|
|
287 15G+2 0.00167 0.00000 0.00000 0.00656 0.00207
|
|
288 15G-2 0.00000 -0.00440 0.00584 0.00000 0.00000
|
|
289 15G+3 0.00000 0.01609 0.00153 0.00000 0.00000
|
|
290 15G-3 0.00490 0.00000 0.00000 -0.00184 0.00061
|
|
291 15G+4 -0.00145 0.00000 0.00000 0.00091 0.00033
|
|
292 15G-4 0.00000 0.01216 0.00302 0.00000 0.00000
|
|
86 87 88 89 90
|
|
(B2)--V (A1)--V (B1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 3.36288 3.41842 3.54984 3.59339 3.67374
|
|
1 1 O 1S 0.00000 -0.04429 0.00000 0.00000 -0.03256
|
|
2 2S 0.00000 0.02818 0.00000 0.00000 0.06306
|
|
3 3S 0.00000 -0.27888 0.00000 0.00000 -0.05107
|
|
4 4S 0.00000 1.52199 0.00000 0.00000 1.47490
|
|
5 5S 0.00000 -1.04592 0.00000 0.00000 -8.44070
|
|
6 6S 0.00000 -3.51583 0.00000 0.00000 -8.40435
|
|
7 7PX 0.00000 0.00000 -0.00278 0.00000 0.00000
|
|
8 7PY 0.00079 0.00000 0.00000 -0.00476 0.00000
|
|
9 7PZ 0.00000 -0.03763 0.00000 0.00000 -0.00558
|
|
10 8PX 0.00000 0.00000 -0.13678 0.00000 0.00000
|
|
11 8PY 0.14903 0.00000 0.00000 0.05452 0.00000
|
|
12 8PZ 0.00000 -0.18933 0.00000 0.00000 -0.33896
|
|
13 9PX 0.00000 0.00000 0.16071 0.00000 0.00000
|
|
14 9PY -0.23468 0.00000 0.00000 -0.34067 0.00000
|
|
15 9PZ 0.00000 -0.13859 0.00000 0.00000 2.29546
|
|
16 10PX 0.00000 0.00000 6.81001 0.00000 0.00000
|
|
17 10PY -3.52258 0.00000 0.00000 1.25878 0.00000
|
|
18 10PZ 0.00000 4.10449 0.00000 0.00000 5.55549
|
|
19 11PX 0.00000 0.00000 0.65510 0.00000 0.00000
|
|
20 11PY -1.16773 0.00000 0.00000 -0.17698 0.00000
|
|
21 11PZ 0.00000 0.99597 0.00000 0.00000 0.95610
|
|
22 12D 0 0.00000 0.01485 0.00000 0.00000 0.00200
|
|
23 12D+1 0.00000 0.00000 -0.04859 0.00000 0.00000
|
|
24 12D-1 -0.00232 0.00000 0.00000 -0.02362 0.00000
|
|
25 12D+2 0.00000 -0.00507 0.00000 0.00000 -0.00349
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00572 0.00000 0.00000 0.02307
|
|
28 13D+1 0.00000 0.00000 0.18827 0.00000 0.00000
|
|
29 13D-1 -0.07313 0.00000 0.00000 0.03925 0.00000
|
|
30 13D+2 0.00000 0.02371 0.00000 0.00000 0.01203
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.20872 0.00000 0.00000 -1.07865
|
|
33 14D+1 0.00000 0.00000 -1.41641 0.00000 0.00000
|
|
34 14D-1 0.30288 0.00000 0.00000 -0.34298 0.00000
|
|
35 14D+2 0.00000 -0.15006 0.00000 0.00000 -0.09734
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 -2.74140 0.00000 0.00000 -0.66108
|
|
38 15D+1 0.00000 0.00000 -4.19798 0.00000 0.00000
|
|
39 15D-1 3.30661 0.00000 0.00000 -0.20674 0.00000
|
|
40 15D+2 0.00000 1.01524 0.00000 0.00000 0.83037
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00895 0.00000 0.00000 -0.03430
|
|
43 16F+1 0.00000 0.00000 0.01572 0.00000 0.00000
|
|
44 16F-1 -0.00443 0.00000 0.00000 0.01815 0.00000
|
|
45 16F+2 0.00000 -0.02738 0.00000 0.00000 -0.01307
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00291 0.00000 0.00000
|
|
48 16F-3 0.01220 0.00000 0.00000 0.00562 0.00000
|
|
49 17F 0 0.00000 -0.05186 0.00000 0.00000 0.23987
|
|
50 17F+1 0.00000 0.00000 -0.04564 0.00000 0.00000
|
|
51 17F-1 0.00101 0.00000 0.00000 -0.08736 0.00000
|
|
52 17F+2 0.00000 0.12684 0.00000 0.00000 0.06232
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 -0.01213 0.00000 0.00000
|
|
55 17F-3 -0.05517 0.00000 0.00000 -0.01774 0.00000
|
|
56 18F 0 0.00000 1.20738 0.00000 0.00000 -0.48324
|
|
57 18F+1 0.00000 0.00000 2.38983 0.00000 0.00000
|
|
58 18F-1 -1.79626 0.00000 0.00000 0.22335 0.00000
|
|
59 18F+2 0.00000 -0.90312 0.00000 0.00000 -0.61016
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.07935 0.00000 0.00000
|
|
62 18F-3 0.40322 0.00000 0.00000 0.15987 0.00000
|
|
63 19G 0 0.00000 0.01421 0.00000 0.00000 -0.00781
|
|
64 19G+1 0.00000 0.00000 0.01020 0.00000 0.00000
|
|
65 19G-1 -0.01597 0.00000 0.00000 -0.00989 0.00000
|
|
66 19G+2 0.00000 -0.00298 0.00000 0.00000 -0.00325
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 -0.00099 0.00000 0.00000
|
|
69 19G-3 0.00094 0.00000 0.00000 -0.00368 0.00000
|
|
70 19G+4 0.00000 0.00316 0.00000 0.00000 -0.00202
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 -0.12626 0.00000 0.00000 -0.02237
|
|
73 20G+1 0.00000 0.00000 -0.18274 0.00000 0.00000
|
|
74 20G-1 0.20891 0.00000 0.00000 0.08611 0.00000
|
|
75 20G+2 0.00000 0.02191 0.00000 0.00000 0.03553
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00576 0.00000 0.00000
|
|
78 20G-3 -0.00689 0.00000 0.00000 0.02553 0.00000
|
|
79 20G+4 0.00000 -0.01967 0.00000 0.00000 0.01325
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.01586 0.00000 0.00000 -0.00583
|
|
82 21H+1 0.00000 0.00000 0.02355 0.00000 0.00000
|
|
83 21H-1 -0.02102 0.00000 0.00000 -0.00835 0.00000
|
|
84 21H+2 0.00000 -0.00939 0.00000 0.00000 -0.01105
|
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 -0.00165 0.00000 0.00000
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87 21H-3 0.00207 0.00000 0.00000 -0.00375 0.00000
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88 21H+4 0.00000 0.00028 0.00000 0.00000 0.00003
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|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
90 21H+5 0.00000 0.00000 -0.00015 0.00000 0.00000
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|
91 21H-5 0.00006 0.00000 0.00000 -0.00019 0.00000
|
|
92 2 C 1S 0.00000 0.00149 0.00000 0.00000 0.01441
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|
93 2S 0.00000 -0.03458 0.00000 0.00000 0.04472
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94 3S 0.00000 -0.38598 0.00000 0.00000 0.61424
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|
95 4S 0.00000 4.73703 0.00000 0.00000 -3.53284
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|
96 5S 0.00000 -7.98692 0.00000 0.00000 2.69040
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|
97 6S 0.00000 -1.82402 0.00000 0.00000 1.95022
|
|
98 7PX 0.00000 0.00000 -0.00013 0.00000 0.00000
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|
99 7PY -0.09415 0.00000 0.00000 0.04945 0.00000
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|
100 7PZ 0.00000 -0.04793 0.00000 0.00000 -0.03649
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|
101 8PX 0.00000 0.00000 0.99758 0.00000 0.00000
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|
102 8PY 0.25832 0.00000 0.00000 -3.63482 0.00000
|
|
103 8PZ 0.00000 -0.66820 0.00000 0.00000 -2.17620
|
|
104 9PX 0.00000 0.00000 -4.93082 0.00000 0.00000
|
|
105 9PY -4.76443 0.00000 0.00000 31.31642 0.00000
|
|
106 9PZ 0.00000 8.49885 0.00000 0.00000 12.20458
|
|
107 10PX 0.00000 0.00000 -2.16574 0.00000 0.00000
|
|
108 10PY -7.58355 0.00000 0.00000 25.90734 0.00000
|
|
109 10PZ 0.00000 4.17617 0.00000 0.00000 9.15659
|
|
110 11PX 0.00000 0.00000 -0.06000 0.00000 0.00000
|
|
111 11PY 0.80449 0.00000 0.00000 0.44936 0.00000
|
|
112 11PZ 0.00000 -0.10564 0.00000 0.00000 -0.03863
|
|
113 12D 0 0.00000 -0.06621 0.00000 0.00000 -0.03243
|
|
114 12D+1 0.00000 0.00000 -0.02151 0.00000 0.00000
|
|
115 12D-1 -0.01720 0.00000 0.00000 0.07413 0.00000
|
|
116 12D+2 0.00000 -0.01535 0.00000 0.00000 -0.04024
|
|
117 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 13D 0 0.00000 0.34532 0.00000 0.00000 -0.10743
|
|
119 13D+1 0.00000 0.00000 0.21506 0.00000 0.00000
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|
120 13D-1 -0.42930 0.00000 0.00000 0.16645 0.00000
|
|
121 13D+2 0.00000 -0.03159 0.00000 0.00000 0.09915
|
|
122 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 14D 0 0.00000 -1.82695 0.00000 0.00000 1.81858
|
|
124 14D+1 0.00000 0.00000 -4.61019 0.00000 0.00000
|
|
125 14D-1 8.68979 0.00000 0.00000 -16.60207 0.00000
|
|
126 14D+2 0.00000 0.64558 0.00000 0.00000 0.62854
|
|
127 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
128 15D 0 0.00000 -1.86425 0.00000 0.00000 0.58830
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129 15D+1 0.00000 0.00000 -1.99717 0.00000 0.00000
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130 15D-1 4.34400 0.00000 0.00000 -8.05180 0.00000
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131 15D+2 0.00000 0.10471 0.00000 0.00000 -0.57169
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132 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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133 16F 0 0.00000 0.02164 0.00000 0.00000 -0.07387
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134 16F+1 0.00000 0.00000 0.02860 0.00000 0.00000
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135 16F-1 -0.00780 0.00000 0.00000 -0.05192 0.00000
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136 16F+2 0.00000 0.06684 0.00000 0.00000 -0.00325
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137 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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138 16F+3 0.00000 0.00000 -0.00485 0.00000 0.00000
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139 16F-3 -0.10087 0.00000 0.00000 0.11747 0.00000
|
|
140 17F 0 0.00000 0.13830 0.00000 0.00000 0.45399
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141 17F+1 0.00000 0.00000 -0.27529 0.00000 0.00000
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142 17F-1 0.12845 0.00000 0.00000 0.79317 0.00000
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143 17F+2 0.00000 -0.53377 0.00000 0.00000 -0.47404
|
|
144 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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145 17F+3 0.00000 0.00000 0.05863 0.00000 0.00000
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|
146 17F-3 0.77449 0.00000 0.00000 -1.66747 0.00000
|
|
147 18F 0 0.00000 -0.68628 0.00000 0.00000 0.66686
|
|
148 18F+1 0.00000 0.00000 -2.54593 0.00000 0.00000
|
|
149 18F-1 -1.09511 0.00000 0.00000 0.44303 0.00000
|
|
150 18F+2 0.00000 -2.20805 0.00000 0.00000 -1.45903
|
|
151 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 18F+3 0.00000 0.00000 -0.45959 0.00000 0.00000
|
|
153 18F-3 -0.25138 0.00000 0.00000 -3.64801 0.00000
|
|
154 19G 0 0.00000 -0.00082 0.00000 0.00000 0.04996
|
|
155 19G+1 0.00000 0.00000 -0.01604 0.00000 0.00000
|
|
156 19G-1 0.00363 0.00000 0.00000 0.04984 0.00000
|
|
157 19G+2 0.00000 0.00301 0.00000 0.00000 0.04275
|
|
158 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 19G+3 0.00000 0.00000 -0.01048 0.00000 0.00000
|
|
160 19G-3 0.02193 0.00000 0.00000 0.08419 0.00000
|
|
161 19G+4 0.00000 0.04700 0.00000 0.00000 -0.08585
|
|
162 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
163 20G 0 0.00000 0.53437 0.00000 0.00000 0.90889
|
|
164 20G+1 0.00000 0.00000 -0.73830 0.00000 0.00000
|
|
165 20G-1 0.60115 0.00000 0.00000 1.25708 0.00000
|
|
166 20G+2 0.00000 0.44739 0.00000 0.00000 0.19489
|
|
167 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 20G+3 0.00000 0.00000 0.06198 0.00000 0.00000
|
|
169 20G-3 -0.80947 0.00000 0.00000 1.75388 0.00000
|
|
170 20G+4 0.00000 -0.37272 0.00000 0.00000 0.53691
|
|
171 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
172 21H 0 0.00000 -0.01901 0.00000 0.00000 0.03887
|
|
173 21H+1 0.00000 0.00000 -0.12752 0.00000 0.00000
|
|
174 21H-1 0.15280 0.00000 0.00000 -0.09427 0.00000
|
|
175 21H+2 0.00000 -0.05584 0.00000 0.00000 -0.08343
|
|
176 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
177 21H+3 0.00000 0.00000 0.02595 0.00000 0.00000
|
|
178 21H-3 0.08387 0.00000 0.00000 -0.10513 0.00000
|
|
179 21H+4 0.00000 0.02406 0.00000 0.00000 0.01029
|
|
180 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
181 21H+5 0.00000 0.00000 0.01938 0.00000 0.00000
|
|
182 21H-5 0.00220 0.00000 0.00000 0.12703 0.00000
|
|
183 3 H 1S -0.01971 -0.01446 0.00000 0.01355 0.00893
|
|
184 2S -1.03594 -0.33927 0.00000 1.98365 -0.53431
|
|
185 3S 8.56014 5.61648 0.00000 -27.49010 4.80488
|
|
186 4S 8.80850 2.44221 0.00000 -22.39099 2.32864
|
|
187 5S -0.75824 0.18617 0.00000 0.78973 -0.19323
|
|
188 6PX 0.00000 0.00000 -0.00483 0.00000 0.00000
|
|
189 6PY 0.01201 -0.00221 0.00000 -0.00698 -0.01311
|
|
190 6PZ -0.03303 -0.03530 0.00000 0.00548 -0.01078
|
|
191 7PX 0.00000 0.00000 0.02879 0.00000 0.00000
|
|
192 7PY -0.03450 0.01900 0.00000 -0.16079 0.16787
|
|
193 7PZ 0.19032 0.21050 0.00000 0.11748 0.02142
|
|
194 8PX 0.00000 0.00000 -0.18837 0.00000 0.00000
|
|
195 8PY -3.42116 -2.38874 0.00000 10.01688 -2.69498
|
|
196 8PZ 0.46792 -0.34274 0.00000 -7.18257 0.12754
|
|
197 9PX 0.00000 0.00000 -0.23106 0.00000 0.00000
|
|
198 9PY -4.34315 -2.12653 0.00000 8.43470 -2.11443
|
|
199 9PZ 1.51210 -0.61559 0.00000 -5.75492 -0.60210
|
|
200 10D 0 0.02310 0.00360 0.00000 0.02841 -0.00737
|
|
201 10D+1 0.00000 0.00000 0.01519 0.00000 0.00000
|
|
202 10D-1 -0.01436 0.00970 0.00000 -0.09682 0.03133
|
|
203 10D+2 0.00755 -0.00625 0.00000 -0.07239 0.04094
|
|
204 10D-2 0.00000 0.00000 0.01300 0.00000 0.00000
|
|
205 11D 0 -0.15575 -0.04721 0.00000 -0.13632 -0.00083
|
|
206 11D+1 0.00000 0.00000 -0.07658 0.00000 0.00000
|
|
207 11D-1 -0.12319 -0.15724 0.00000 1.08665 -0.21177
|
|
208 11D+2 -0.23325 -0.06781 0.00000 0.79302 -0.28154
|
|
209 11D-2 0.00000 0.00000 -0.05968 0.00000 0.00000
|
|
210 12D 0 -0.78064 -1.11184 0.00000 0.04105 -1.31849
|
|
211 12D+1 0.00000 0.00000 -0.16815 0.00000 0.00000
|
|
212 12D-1 -0.80006 0.34481 0.00000 2.82811 -0.15650
|
|
213 12D+2 -1.12346 -1.05954 0.00000 1.92827 -0.89000
|
|
214 12D-2 0.00000 0.00000 0.01202 0.00000 0.00000
|
|
215 13F 0 -0.00428 0.01328 0.00000 0.03213 -0.03416
|
|
216 13F+1 0.00000 0.00000 0.03303 0.00000 0.00000
|
|
217 13F-1 -0.01763 0.00330 0.00000 -0.00456 -0.00698
|
|
218 13F+2 -0.03103 -0.01497 0.00000 0.04567 0.02883
|
|
219 13F-2 0.00000 0.00000 0.01114 0.00000 0.00000
|
|
220 13F+3 0.00000 0.00000 -0.00449 0.00000 0.00000
|
|
221 13F-3 0.02460 0.01496 0.00000 -0.01377 0.00823
|
|
222 14F 0 -0.06543 -0.17079 0.00000 0.09624 0.02918
|
|
223 14F+1 0.00000 0.00000 -0.23331 0.00000 0.00000
|
|
224 14F-1 0.20911 0.16981 0.00000 0.35617 0.21779
|
|
225 14F+2 0.10110 0.05036 0.00000 0.31585 -0.38079
|
|
226 14F-2 0.00000 0.00000 -0.07335 0.00000 0.00000
|
|
227 14F+3 0.00000 0.00000 0.02768 0.00000 0.00000
|
|
228 14F-3 -0.00905 0.02983 0.00000 -0.26796 0.11890
|
|
229 15G 0 -0.00145 0.01056 0.00000 0.01233 -0.00210
|
|
230 15G+1 0.00000 0.00000 -0.00061 0.00000 0.00000
|
|
231 15G-1 0.00279 0.00783 0.00000 -0.00254 0.02240
|
|
232 15G+2 0.00252 0.01018 0.00000 0.01307 0.00632
|
|
233 15G-2 0.00000 0.00000 -0.00145 0.00000 0.00000
|
|
234 15G+3 0.00000 0.00000 -0.00337 0.00000 0.00000
|
|
235 15G-3 0.00120 0.00361 0.00000 -0.01559 0.00911
|
|
236 15G+4 0.00227 0.00636 0.00000 -0.00874 0.00789
|
|
237 15G-4 0.00000 0.00000 0.00021 0.00000 0.00000
|
|
238 4 H 1S 0.01971 -0.01446 0.00000 -0.01355 0.00893
|
|
239 2S 1.03594 -0.33927 0.00000 -1.98365 -0.53431
|
|
240 3S -8.56014 5.61648 0.00000 27.49010 4.80488
|
|
241 4S -8.80850 2.44221 0.00000 22.39099 2.32864
|
|
242 5S 0.75824 0.18617 0.00000 -0.78973 -0.19323
|
|
243 6PX 0.00000 0.00000 -0.00483 0.00000 0.00000
|
|
244 6PY 0.01201 0.00221 0.00000 -0.00698 0.01311
|
|
245 6PZ 0.03303 -0.03530 0.00000 -0.00548 -0.01078
|
|
246 7PX 0.00000 0.00000 0.02879 0.00000 0.00000
|
|
247 7PY -0.03450 -0.01900 0.00000 -0.16079 -0.16787
|
|
248 7PZ -0.19032 0.21050 0.00000 -0.11748 0.02142
|
|
249 8PX 0.00000 0.00000 -0.18837 0.00000 0.00000
|
|
250 8PY -3.42116 2.38874 0.00000 10.01688 2.69498
|
|
251 8PZ -0.46792 -0.34274 0.00000 7.18257 0.12754
|
|
252 9PX 0.00000 0.00000 -0.23106 0.00000 0.00000
|
|
253 9PY -4.34315 2.12653 0.00000 8.43470 2.11443
|
|
254 9PZ -1.51210 -0.61559 0.00000 5.75492 -0.60210
|
|
255 10D 0 -0.02310 0.00360 0.00000 -0.02841 -0.00737
|
|
256 10D+1 0.00000 0.00000 0.01519 0.00000 0.00000
|
|
257 10D-1 -0.01436 -0.00970 0.00000 -0.09682 -0.03133
|
|
258 10D+2 -0.00755 -0.00625 0.00000 0.07239 0.04094
|
|
259 10D-2 0.00000 0.00000 -0.01300 0.00000 0.00000
|
|
260 11D 0 0.15575 -0.04721 0.00000 0.13632 -0.00083
|
|
261 11D+1 0.00000 0.00000 -0.07658 0.00000 0.00000
|
|
262 11D-1 -0.12319 0.15724 0.00000 1.08665 0.21177
|
|
263 11D+2 0.23325 -0.06781 0.00000 -0.79302 -0.28154
|
|
264 11D-2 0.00000 0.00000 0.05968 0.00000 0.00000
|
|
265 12D 0 0.78064 -1.11184 0.00000 -0.04105 -1.31849
|
|
266 12D+1 0.00000 0.00000 -0.16815 0.00000 0.00000
|
|
267 12D-1 -0.80006 -0.34481 0.00000 2.82811 0.15650
|
|
268 12D+2 1.12346 -1.05954 0.00000 -1.92827 -0.89000
|
|
269 12D-2 0.00000 0.00000 -0.01202 0.00000 0.00000
|
|
270 13F 0 0.00428 0.01328 0.00000 -0.03213 -0.03416
|
|
271 13F+1 0.00000 0.00000 0.03303 0.00000 0.00000
|
|
272 13F-1 -0.01763 -0.00330 0.00000 -0.00456 0.00698
|
|
273 13F+2 0.03103 -0.01497 0.00000 -0.04567 0.02883
|
|
274 13F-2 0.00000 0.00000 -0.01114 0.00000 0.00000
|
|
275 13F+3 0.00000 0.00000 -0.00449 0.00000 0.00000
|
|
276 13F-3 0.02460 -0.01496 0.00000 -0.01377 -0.00823
|
|
277 14F 0 0.06543 -0.17079 0.00000 -0.09624 0.02918
|
|
278 14F+1 0.00000 0.00000 -0.23331 0.00000 0.00000
|
|
279 14F-1 0.20911 -0.16981 0.00000 0.35617 -0.21779
|
|
280 14F+2 -0.10110 0.05036 0.00000 -0.31585 -0.38079
|
|
281 14F-2 0.00000 0.00000 0.07335 0.00000 0.00000
|
|
282 14F+3 0.00000 0.00000 0.02768 0.00000 0.00000
|
|
283 14F-3 -0.00905 -0.02983 0.00000 -0.26796 -0.11890
|
|
284 15G 0 0.00145 0.01056 0.00000 -0.01233 -0.00210
|
|
285 15G+1 0.00000 0.00000 -0.00061 0.00000 0.00000
|
|
286 15G-1 0.00279 -0.00783 0.00000 -0.00254 -0.02240
|
|
287 15G+2 -0.00252 0.01018 0.00000 -0.01307 0.00632
|
|
288 15G-2 0.00000 0.00000 0.00145 0.00000 0.00000
|
|
289 15G+3 0.00000 0.00000 -0.00337 0.00000 0.00000
|
|
290 15G-3 0.00120 -0.00361 0.00000 -0.01559 -0.00911
|
|
291 15G+4 -0.00227 0.00636 0.00000 0.00874 0.00789
|
|
292 15G-4 0.00000 0.00000 -0.00021 0.00000 0.00000
|
|
91 92 93 94 95
|
|
(B1)--V (A2)--V (A1)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 3.67792 3.69058 3.73898 3.80478 3.80649
|
|
1 1 O 1S 0.00000 0.00000 0.00373 0.00000 -0.01391
|
|
2 2S 0.00000 0.00000 0.05780 0.00000 0.03897
|
|
3 3S 0.00000 0.00000 0.24098 0.00000 0.02382
|
|
4 4S 0.00000 0.00000 0.94876 0.00000 0.83046
|
|
5 5S 0.00000 0.00000 -17.18051 0.00000 -6.32944
|
|
6 6S 0.00000 0.00000 -14.14570 0.00000 -5.78736
|
|
7 7PX -0.01863 0.00000 0.00000 0.02526 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.06765 0.00000 -0.00287
|
|
10 8PX -0.00755 0.00000 0.00000 -0.00931 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 -0.41621 0.00000 -0.25150
|
|
13 9PX -0.31737 0.00000 0.00000 0.54005 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 5.12363 0.00000 1.84159
|
|
16 10PX -1.22875 0.00000 0.00000 0.89739 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 8.28889 0.00000 5.82609
|
|
19 11PX -0.13447 0.00000 0.00000 0.20664 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 1.24600 0.00000 1.00159
|
|
22 12D 0 0.00000 0.00000 -0.02597 0.00000 -0.01095
|
|
23 12D+1 0.01734 0.00000 0.00000 -0.00929 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00084 0.00000 -0.01161
|
|
26 12D-2 0.00000 -0.00736 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.10786 0.00000 0.03814
|
|
28 13D+1 -0.06347 0.00000 0.00000 0.05373 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 -0.00275 0.00000 0.02991
|
|
31 13D-2 0.00000 0.02487 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 -2.64418 0.00000 -1.03646
|
|
33 14D+1 0.61056 0.00000 0.00000 -0.53861 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.02980 0.00000 -0.26902
|
|
36 14D-2 0.00000 -0.16007 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 -0.80630 0.00000 -2.61030
|
|
38 15D+1 0.31654 0.00000 0.00000 0.19181 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.05772 0.00000 -0.50732
|
|
41 15D-2 0.00000 0.42715 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 -0.02223 0.00000 0.02130
|
|
43 16F+1 0.00902 0.00000 0.00000 -0.02202 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00566 0.00000 0.00643
|
|
46 16F-2 0.00000 -0.00243 0.00000 0.00000 0.00000
|
|
47 16F+3 -0.00437 0.00000 0.00000 -0.00710 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.24619 0.00000 -0.05198
|
|
50 17F+1 -0.05775 0.00000 0.00000 0.12982 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 -0.03184 0.00000 -0.03011
|
|
53 17F-2 0.00000 0.00249 0.00000 0.00000 0.00000
|
|
54 17F+3 0.02858 0.00000 0.00000 0.04109 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.43759 0.00000 1.43907
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57 18F+1 -0.03723 0.00000 0.00000 -0.55841 0.00000
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58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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59 18F+2 0.00000 0.00000 0.04938 0.00000 0.56109
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60 18F-2 0.00000 -0.05401 0.00000 0.00000 0.00000
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61 18F+3 -0.10538 0.00000 0.00000 -0.20190 0.00000
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62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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63 19G 0 0.00000 0.00000 -0.01297 0.00000 -0.00161
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64 19G+1 0.00322 0.00000 0.00000 -0.00933 0.00000
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65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 19G+2 0.00000 0.00000 -0.00359 0.00000 0.00744
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67 19G-2 0.00000 -0.00142 0.00000 0.00000 0.00000
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68 19G+3 0.00091 0.00000 0.00000 0.00163 0.00000
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69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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70 19G+4 0.00000 0.00000 0.00105 0.00000 -0.00502
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71 19G-4 0.00000 0.00599 0.00000 0.00000 0.00000
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72 20G 0 0.00000 0.00000 -0.04046 0.00000 -0.03044
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73 20G+1 0.00316 0.00000 0.00000 0.03158 0.00000
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74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 20G+2 0.00000 0.00000 0.03275 0.00000 -0.06763
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76 20G-2 0.00000 0.00221 0.00000 0.00000 0.00000
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77 20G+3 -0.00731 0.00000 0.00000 -0.01501 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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79 20G+4 0.00000 0.00000 -0.00720 0.00000 0.03156
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80 20G-4 0.00000 -0.03918 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00702 0.00000 0.01204
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82 21H+1 0.00193 0.00000 0.00000 -0.00983 0.00000
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83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 -0.00304 0.00000 0.00548
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85 21H-2 0.00000 0.00663 0.00000 0.00000 0.00000
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86 21H+3 -0.00485 0.00000 0.00000 -0.00637 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00006 0.00000 -0.00071
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89 21H-4 0.00000 0.00103 0.00000 0.00000 0.00000
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90 21H+5 -0.00029 0.00000 0.00000 -0.00003 0.00000
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91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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92 2 C 1S 0.00000 0.00000 0.00648 0.00000 0.02035
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93 2S 0.00000 0.00000 0.03256 0.00000 0.01069
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94 3S 0.00000 0.00000 0.42856 0.00000 0.24286
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95 4S 0.00000 0.00000 -1.56308 0.00000 1.11336
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96 5S 0.00000 0.00000 -6.88095 0.00000 -7.68284
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97 6S 0.00000 0.00000 0.15579 0.00000 -0.73656
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98 7PX 0.02138 0.00000 0.00000 0.02593 0.00000
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99 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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100 7PZ 0.00000 0.00000 0.08713 0.00000 0.09703
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101 8PX -0.80418 0.00000 0.00000 -0.03276 0.00000
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102 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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103 8PZ 0.00000 0.00000 -2.84520 0.00000 -0.20442
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104 9PX 3.81848 0.00000 0.00000 1.27163 0.00000
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105 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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106 9PZ 0.00000 0.00000 18.68484 0.00000 10.18594
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107 10PX 2.00103 0.00000 0.00000 -0.13783 0.00000
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108 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
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109 10PZ 0.00000 0.00000 18.01453 0.00000 4.37407
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110 11PX 0.08354 0.00000 0.00000 -0.02370 0.00000
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111 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
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112 11PZ 0.00000 0.00000 0.46177 0.00000 -0.12455
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113 12D 0 0.00000 0.00000 -0.01884 0.00000 -0.01306
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114 12D+1 0.00304 0.00000 0.00000 0.00831 0.00000
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115 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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116 12D+2 0.00000 0.00000 -0.03651 0.00000 -0.01727
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117 12D-2 0.00000 0.00150 0.00000 0.00000 0.00000
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118 13D 0 0.00000 0.00000 -0.35363 0.00000 -0.29545
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119 13D+1 0.18994 0.00000 0.00000 -0.11548 0.00000
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120 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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121 13D+2 0.00000 0.00000 0.08000 0.00000 -0.23291
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122 13D-2 0.00000 -0.12918 0.00000 0.00000 0.00000
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123 14D 0 0.00000 0.00000 7.75194 0.00000 4.89702
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124 14D+1 -1.24318 0.00000 0.00000 -0.59877 0.00000
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125 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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126 14D+2 0.00000 0.00000 5.02467 0.00000 4.39120
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127 14D-2 0.00000 3.47198 0.00000 0.00000 0.00000
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128 15D 0 0.00000 0.00000 5.27393 0.00000 0.98476
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129 15D+1 -0.02912 0.00000 0.00000 -1.13759 0.00000
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130 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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131 15D+2 0.00000 0.00000 3.02933 0.00000 0.89238
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132 15D-2 0.00000 1.34721 0.00000 0.00000 0.00000
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133 16F 0 0.00000 0.00000 -0.06323 0.00000 -0.02751
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134 16F+1 0.00482 0.00000 0.00000 -0.03216 0.00000
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135 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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136 16F+2 0.00000 0.00000 0.04232 0.00000 0.11007
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137 16F-2 0.00000 0.01916 0.00000 0.00000 0.00000
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138 16F+3 0.01641 0.00000 0.00000 -0.00746 0.00000
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139 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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140 17F 0 0.00000 0.00000 0.44093 0.00000 0.17001
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141 17F+1 -0.08633 0.00000 0.00000 0.38595 0.00000
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142 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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143 17F+2 0.00000 0.00000 -0.82573 0.00000 -1.23174
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144 17F-2 0.00000 -0.19635 0.00000 0.00000 0.00000
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145 17F+3 -0.17386 0.00000 0.00000 0.05978 0.00000
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146 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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147 18F 0 0.00000 0.00000 2.35437 0.00000 0.16204
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148 18F+1 1.15769 0.00000 0.00000 -1.23409 0.00000
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149 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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150 18F+2 0.00000 0.00000 -2.36578 0.00000 0.46446
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151 18F-2 0.00000 -2.48127 0.00000 0.00000 0.00000
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152 18F+3 -1.63557 0.00000 0.00000 -0.77078 0.00000
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153 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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154 19G 0 0.00000 0.00000 0.01693 0.00000 -0.00291
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155 19G+1 -0.04625 0.00000 0.00000 0.09758 0.00000
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156 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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157 19G+2 0.00000 0.00000 0.04872 0.00000 -0.00899
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158 19G-2 0.00000 0.00549 0.00000 0.00000 0.00000
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159 19G+3 -0.03289 0.00000 0.00000 -0.06926 0.00000
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160 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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161 19G+4 0.00000 0.00000 0.00809 0.00000 -0.10219
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162 19G-4 0.00000 0.08928 0.00000 0.00000 0.00000
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163 20G 0 0.00000 0.00000 1.99434 0.00000 0.90422
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164 20G+1 0.68833 0.00000 0.00000 -0.73089 0.00000
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165 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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166 20G+2 0.00000 0.00000 0.31828 0.00000 0.38377
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167 20G-2 0.00000 0.34702 0.00000 0.00000 0.00000
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168 20G+3 1.29704 0.00000 0.00000 0.98760 0.00000
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169 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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170 20G+4 0.00000 0.00000 -0.55068 0.00000 0.33803
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|
171 20G-4 0.00000 -1.38711 0.00000 0.00000 0.00000
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|
172 21H 0 0.00000 0.00000 0.17891 0.00000 0.09224
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173 21H+1 0.01699 0.00000 0.00000 -0.07108 0.00000
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174 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
175 21H+2 0.00000 0.00000 -0.01716 0.00000 0.07553
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|
176 21H-2 0.00000 0.03015 0.00000 0.00000 0.00000
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|
177 21H+3 -0.09231 0.00000 0.00000 -0.04172 0.00000
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|
178 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
179 21H+4 0.00000 0.00000 0.07838 0.00000 0.04583
|
|
180 21H-4 0.00000 0.16541 0.00000 0.00000 0.00000
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|
181 21H+5 0.13257 0.00000 0.00000 0.05345 0.00000
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|
182 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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|
183 3 H 1S 0.00000 0.00000 -0.00755 0.00000 -0.00267
|
|
184 2S 0.00000 0.00000 -0.71041 0.00000 -1.05649
|
|
185 3S 0.00000 0.00000 10.92823 0.00000 6.78548
|
|
186 4S 0.00000 0.00000 9.24479 0.00000 4.62361
|
|
187 5S 0.00000 0.00000 -0.25638 0.00000 -0.03033
|
|
188 6PX -0.00156 -0.01433 0.00000 -0.00276 0.00000
|
|
189 6PY 0.00000 0.00000 0.00782 0.00000 0.01130
|
|
190 6PZ 0.00000 0.00000 0.00356 0.00000 -0.00548
|
|
191 7PX 0.07965 0.14528 0.00000 0.05259 0.00000
|
|
192 7PY 0.00000 0.00000 0.03435 0.00000 -0.01088
|
|
193 7PZ 0.00000 0.00000 -0.06549 0.00000 0.00067
|
|
194 8PX -1.91733 -2.43180 0.00000 -0.83342 0.00000
|
|
195 8PY 0.00000 0.00000 -4.11726 0.00000 -2.61147
|
|
196 8PZ 0.00000 0.00000 2.48948 0.00000 2.23976
|
|
197 9PX -1.22712 -1.68783 0.00000 -0.48221 0.00000
|
|
198 9PY 0.00000 0.00000 -3.14458 0.00000 -2.11030
|
|
199 9PZ 0.00000 0.00000 2.60546 0.00000 2.43189
|
|
200 10D 0 0.00000 0.00000 0.01977 0.00000 0.00185
|
|
201 10D+1 0.05295 0.02039 0.00000 0.02961 0.00000
|
|
202 10D-1 0.00000 0.00000 0.02660 0.00000 0.02283
|
|
203 10D+2 0.00000 0.00000 0.04289 0.00000 0.01176
|
|
204 10D-2 -0.06416 -0.05750 0.00000 -0.02101 0.00000
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|
205 11D 0 0.00000 0.00000 -0.14101 0.00000 -0.04539
|
|
206 11D+1 -0.35215 -0.17920 0.00000 -0.19835 0.00000
|
|
207 11D-1 0.00000 0.00000 -0.36053 0.00000 -0.28585
|
|
208 11D+2 0.00000 0.00000 -0.40128 0.00000 -0.21331
|
|
209 11D-2 0.45619 0.41072 0.00000 0.18434 0.00000
|
|
210 12D 0 0.00000 0.00000 0.06129 0.00000 0.47125
|
|
211 12D+1 -0.58922 -0.86514 0.00000 -0.29104 0.00000
|
|
212 12D-1 0.00000 0.00000 -1.02108 0.00000 -1.44246
|
|
213 12D+2 0.00000 0.00000 -0.83632 0.00000 -0.30400
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|
214 12D-2 0.97268 1.25779 0.00000 0.24027 0.00000
|
|
215 13F 0 0.00000 0.00000 0.00292 0.00000 -0.01939
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|
216 13F+1 0.03822 -0.04277 0.00000 -0.01317 0.00000
|
|
217 13F-1 0.00000 0.00000 -0.00245 0.00000 0.00089
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|
218 13F+2 0.00000 0.00000 -0.03965 0.00000 -0.00391
|
|
219 13F-2 0.00876 -0.01877 0.00000 -0.03355 0.00000
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|
220 13F+3 -0.02327 0.00418 0.00000 0.03334 0.00000
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|
221 13F-3 0.00000 0.00000 -0.01973 0.00000 0.01817
|
|
222 14F 0 0.00000 0.00000 -0.20634 0.00000 -0.03814
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|
223 14F+1 -0.33314 0.19206 0.00000 0.09992 0.00000
|
|
224 14F-1 0.00000 0.00000 -0.04453 0.00000 -0.17421
|
|
225 14F+2 0.00000 0.00000 -0.01289 0.00000 -0.20830
|
|
226 14F-2 0.29792 0.50459 0.00000 0.38098 0.00000
|
|
227 14F+3 0.48506 0.26554 0.00000 -0.06271 0.00000
|
|
228 14F-3 0.00000 0.00000 0.30592 0.00000 -0.11385
|
|
229 15G 0 0.00000 0.00000 -0.00098 0.00000 -0.01470
|
|
230 15G+1 0.00615 -0.00461 0.00000 0.00060 0.00000
|
|
231 15G-1 0.00000 0.00000 0.00910 0.00000 0.00219
|
|
232 15G+2 0.00000 0.00000 -0.00820 0.00000 -0.01724
|
|
233 15G-2 0.00822 0.01864 0.00000 -0.00624 0.00000
|
|
234 15G+3 0.01944 0.01718 0.00000 0.00511 0.00000
|
|
235 15G-3 0.00000 0.00000 0.01236 0.00000 0.00171
|
|
236 15G+4 0.00000 0.00000 0.00179 0.00000 -0.01012
|
|
237 15G-4 -0.01001 -0.00985 0.00000 -0.00873 0.00000
|
|
238 4 H 1S 0.00000 0.00000 -0.00755 0.00000 -0.00267
|
|
239 2S 0.00000 0.00000 -0.71041 0.00000 -1.05649
|
|
240 3S 0.00000 0.00000 10.92823 0.00000 6.78548
|
|
241 4S 0.00000 0.00000 9.24479 0.00000 4.62361
|
|
242 5S 0.00000 0.00000 -0.25638 0.00000 -0.03033
|
|
243 6PX -0.00156 0.01433 0.00000 -0.00276 0.00000
|
|
244 6PY 0.00000 0.00000 -0.00782 0.00000 -0.01130
|
|
245 6PZ 0.00000 0.00000 0.00356 0.00000 -0.00548
|
|
246 7PX 0.07965 -0.14528 0.00000 0.05259 0.00000
|
|
247 7PY 0.00000 0.00000 -0.03435 0.00000 0.01088
|
|
248 7PZ 0.00000 0.00000 -0.06549 0.00000 0.00067
|
|
249 8PX -1.91733 2.43180 0.00000 -0.83342 0.00000
|
|
250 8PY 0.00000 0.00000 4.11726 0.00000 2.61147
|
|
251 8PZ 0.00000 0.00000 2.48948 0.00000 2.23976
|
|
252 9PX -1.22712 1.68783 0.00000 -0.48221 0.00000
|
|
253 9PY 0.00000 0.00000 3.14458 0.00000 2.11030
|
|
254 9PZ 0.00000 0.00000 2.60546 0.00000 2.43189
|
|
255 10D 0 0.00000 0.00000 0.01977 0.00000 0.00185
|
|
256 10D+1 0.05295 -0.02039 0.00000 0.02961 0.00000
|
|
257 10D-1 0.00000 0.00000 -0.02660 0.00000 -0.02283
|
|
258 10D+2 0.00000 0.00000 0.04289 0.00000 0.01176
|
|
259 10D-2 0.06416 -0.05750 0.00000 0.02101 0.00000
|
|
260 11D 0 0.00000 0.00000 -0.14101 0.00000 -0.04539
|
|
261 11D+1 -0.35215 0.17920 0.00000 -0.19835 0.00000
|
|
262 11D-1 0.00000 0.00000 0.36053 0.00000 0.28585
|
|
263 11D+2 0.00000 0.00000 -0.40128 0.00000 -0.21331
|
|
264 11D-2 -0.45619 0.41072 0.00000 -0.18434 0.00000
|
|
265 12D 0 0.00000 0.00000 0.06129 0.00000 0.47125
|
|
266 12D+1 -0.58922 0.86514 0.00000 -0.29104 0.00000
|
|
267 12D-1 0.00000 0.00000 1.02108 0.00000 1.44246
|
|
268 12D+2 0.00000 0.00000 -0.83632 0.00000 -0.30400
|
|
269 12D-2 -0.97268 1.25779 0.00000 -0.24027 0.00000
|
|
270 13F 0 0.00000 0.00000 0.00292 0.00000 -0.01939
|
|
271 13F+1 0.03822 0.04277 0.00000 -0.01317 0.00000
|
|
272 13F-1 0.00000 0.00000 0.00245 0.00000 -0.00089
|
|
273 13F+2 0.00000 0.00000 -0.03965 0.00000 -0.00391
|
|
274 13F-2 -0.00876 -0.01877 0.00000 0.03355 0.00000
|
|
275 13F+3 -0.02327 -0.00418 0.00000 0.03334 0.00000
|
|
276 13F-3 0.00000 0.00000 0.01973 0.00000 -0.01817
|
|
277 14F 0 0.00000 0.00000 -0.20634 0.00000 -0.03814
|
|
278 14F+1 -0.33314 -0.19206 0.00000 0.09992 0.00000
|
|
279 14F-1 0.00000 0.00000 0.04453 0.00000 0.17421
|
|
280 14F+2 0.00000 0.00000 -0.01289 0.00000 -0.20830
|
|
281 14F-2 -0.29792 0.50459 0.00000 -0.38098 0.00000
|
|
282 14F+3 0.48506 -0.26554 0.00000 -0.06271 0.00000
|
|
283 14F-3 0.00000 0.00000 -0.30592 0.00000 0.11385
|
|
284 15G 0 0.00000 0.00000 -0.00098 0.00000 -0.01470
|
|
285 15G+1 0.00615 0.00461 0.00000 0.00060 0.00000
|
|
286 15G-1 0.00000 0.00000 -0.00910 0.00000 -0.00219
|
|
287 15G+2 0.00000 0.00000 -0.00820 0.00000 -0.01724
|
|
288 15G-2 -0.00822 0.01864 0.00000 0.00624 0.00000
|
|
289 15G+3 0.01944 -0.01718 0.00000 0.00511 0.00000
|
|
290 15G-3 0.00000 0.00000 -0.01236 0.00000 -0.00171
|
|
291 15G+4 0.00000 0.00000 0.00179 0.00000 -0.01012
|
|
292 15G-4 0.01001 -0.00985 0.00000 0.00873 0.00000
|
|
96 97 98 99 100
|
|
(A2)--V (B2)--V (A1)--V (B2)--V (A2)--V
|
|
Eigenvalues -- 3.86062 3.87317 3.97675 3.98384 4.07042
|
|
1 1 O 1S 0.00000 0.00000 -0.00343 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00784 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.02407 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.54446 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 3.77070 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 2.99252 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.01699 0.00000 0.00193 0.00000
|
|
9 7PZ 0.00000 0.00000 -0.04502 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.11083 0.00000 0.06721 0.00000
|
|
12 8PZ 0.00000 0.00000 0.05620 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.08180 0.00000 -0.14935 0.00000
|
|
15 9PZ 0.00000 0.00000 -1.20849 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 -6.23107 0.00000 0.00419 0.00000
|
|
18 10PZ 0.00000 0.00000 -2.38145 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 -0.24492 0.00000 -0.42143 0.00000
|
|
21 11PZ 0.00000 0.00000 -0.39401 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00369 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.04102 0.00000 0.01890 0.00000
|
|
25 12D+2 0.00000 0.00000 0.01876 0.00000 0.00000
|
|
26 12D-2 0.00151 0.00000 0.00000 0.00000 -0.01086
|
|
27 13D 0 0.00000 0.00000 -0.04682 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 -0.12929 0.00000 -0.06499 0.00000
|
|
30 13D+2 0.00000 0.00000 -0.04956 0.00000 0.00000
|
|
31 13D-2 -0.01722 0.00000 0.00000 0.00000 0.03581
|
|
32 14D 0 0.00000 0.00000 0.51757 0.00000 0.00000
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95 4S 0.00000 0.00000 1.07971 0.00000 0.00000
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96 5S 0.00000 0.00000 24.61448 0.00000 0.00000
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99 7PY 0.00000 -0.05140 0.00000 0.03542 0.00000
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100 7PZ 0.00000 0.00000 -0.01899 0.00000 0.00000
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101 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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102 8PY 0.00000 -2.02199 0.00000 -0.55699 0.00000
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103 8PZ 0.00000 0.00000 1.73239 0.00000 0.00000
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104 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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105 9PY 0.00000 13.53696 0.00000 9.31600 0.00000
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106 9PZ 0.00000 0.00000 -12.75030 0.00000 0.00000
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107 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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108 10PY 0.00000 13.55411 0.00000 3.12313 0.00000
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109 10PZ 0.00000 0.00000 -7.73225 0.00000 0.00000
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115 12D-1 0.00000 0.06860 0.00000 0.05192 0.00000
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116 12D+2 0.00000 0.00000 0.04289 0.00000 0.00000
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117 12D-2 0.03397 0.00000 0.00000 0.00000 0.03309
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118 13D 0 0.00000 0.00000 0.07521 0.00000 0.00000
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119 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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120 13D-1 0.00000 -0.21907 0.00000 -0.00014 0.00000
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121 13D+2 0.00000 0.00000 -0.03237 0.00000 0.00000
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122 13D-2 -0.71488 0.00000 0.00000 0.00000 -0.50811
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123 14D 0 0.00000 0.00000 -2.95506 0.00000 0.00000
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124 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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125 14D-1 0.00000 -1.10690 0.00000 -0.68824 0.00000
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126 14D+2 0.00000 0.00000 -6.53146 0.00000 0.00000
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127 14D-2 1.55463 0.00000 0.00000 0.00000 2.22281
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128 15D 0 0.00000 0.00000 -0.83659 0.00000 0.00000
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136 16F+2 0.00000 0.00000 -0.07465 0.00000 0.00000
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137 16F-2 0.01960 0.00000 0.00000 0.00000 0.02170
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138 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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139 16F-3 0.00000 0.01659 0.00000 0.07964 0.00000
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140 17F 0 0.00000 0.00000 0.63328 0.00000 0.00000
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141 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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142 17F-1 0.00000 0.44093 0.00000 0.28223 0.00000
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143 17F+2 0.00000 0.00000 1.23445 0.00000 0.00000
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144 17F-2 -0.23047 0.00000 0.00000 0.00000 -0.29657
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145 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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146 17F-3 0.00000 -0.41599 0.00000 -0.99321 0.00000
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147 18F 0 0.00000 0.00000 0.61985 0.00000 0.00000
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148 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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149 18F-1 0.00000 2.53559 0.00000 -2.68771 0.00000
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150 18F+2 0.00000 0.00000 0.86338 0.00000 0.00000
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151 18F-2 0.22896 0.00000 0.00000 0.00000 -0.59318
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152 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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153 18F-3 0.00000 -1.85222 0.00000 -0.50283 0.00000
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154 19G 0 0.00000 0.00000 -0.07736 0.00000 0.00000
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155 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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156 19G-1 0.00000 0.03149 0.00000 0.00282 0.00000
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157 19G+2 0.00000 0.00000 0.02014 0.00000 0.00000
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158 19G-2 0.07160 0.00000 0.00000 0.00000 -0.01718
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159 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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160 19G-3 0.00000 -0.01494 0.00000 0.10917 0.00000
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161 19G+4 0.00000 0.00000 -0.01858 0.00000 0.00000
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162 19G-4 -0.06992 0.00000 0.00000 0.00000 -0.08878
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163 20G 0 0.00000 0.00000 -0.27083 0.00000 0.00000
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164 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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165 20G-1 0.00000 0.75178 0.00000 0.92591 0.00000
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166 20G+2 0.00000 0.00000 -0.96959 0.00000 0.00000
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167 20G-2 -0.27454 0.00000 0.00000 0.00000 0.36511
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168 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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169 20G-3 0.00000 0.97795 0.00000 -0.26250 0.00000
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170 20G+4 0.00000 0.00000 0.78029 0.00000 0.00000
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171 20G-4 0.02719 0.00000 0.00000 0.00000 0.32778
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172 21H 0 0.00000 0.00000 -0.01753 0.00000 0.00000
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173 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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174 21H-1 0.00000 0.00872 0.00000 0.00807 0.00000
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175 21H+2 0.00000 0.00000 -0.04472 0.00000 0.00000
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176 21H-2 -0.02363 0.00000 0.00000 0.00000 0.08068
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177 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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178 21H-3 0.00000 -0.06738 0.00000 -0.01918 0.00000
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179 21H+4 0.00000 0.00000 -0.06974 0.00000 0.00000
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180 21H-4 0.10921 0.00000 0.00000 0.00000 0.07396
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181 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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182 21H-5 0.00000 0.02879 0.00000 0.00084 0.00000
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|
183 3 H 1S 0.00000 0.01295 0.00043 -0.00850 0.00000
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|
184 2S 0.00000 0.46403 1.24329 1.05563 0.00000
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|
185 3S 0.00000 -9.21944 -12.33460 -4.88608 0.00000
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186 4S 0.00000 -8.20382 -9.70522 -3.35770 0.00000
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|
187 5S 0.00000 1.00551 -0.27013 -0.57420 0.00000
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188 6PX 0.02169 0.00000 0.00000 0.00000 0.00815
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189 6PY 0.00000 -0.02151 -0.01049 -0.02394 0.00000
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190 6PZ 0.00000 -0.00031 -0.00674 -0.01860 0.00000
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191 7PX -0.08874 0.00000 0.00000 0.00000 -0.03093
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192 7PY 0.00000 0.06225 -0.03532 0.07345 0.00000
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193 7PZ 0.00000 0.03816 0.09519 0.16111 0.00000
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194 8PX -0.20074 0.00000 0.00000 0.00000 -0.80035
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|
195 8PY 0.00000 2.89026 4.69748 1.05652 0.00000
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|
196 8PZ 0.00000 -2.14808 -3.38738 -3.22268 0.00000
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197 9PX -0.02731 0.00000 0.00000 0.00000 -0.51874
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198 9PY 0.00000 2.52447 4.26440 1.36780 0.00000
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199 9PZ 0.00000 -2.13212 -3.05259 -2.43607 0.00000
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200 10D 0 0.00000 -0.03197 -0.02380 -0.02114 0.00000
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201 10D+1 0.02049 0.00000 0.00000 0.00000 0.04179
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202 10D-1 0.00000 -0.03611 -0.03279 -0.03327 0.00000
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203 10D+2 0.00000 -0.03457 -0.02245 -0.02207 0.00000
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204 10D-2 -0.07202 0.00000 0.00000 0.00000 -0.00427
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205 11D 0 0.00000 0.18393 0.17142 0.11730 0.00000
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206 11D+1 -0.13126 0.00000 0.00000 0.00000 -0.23454
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|
207 11D-1 0.00000 0.39800 0.41283 0.29289 0.00000
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|
208 11D+2 0.00000 0.32775 0.33202 0.19651 0.00000
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|
209 11D-2 0.41591 0.00000 0.00000 0.00000 0.03926
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210 12D 0 0.00000 -0.58139 -0.21112 -0.90628 0.00000
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211 12D+1 -0.26460 0.00000 0.00000 0.00000 -0.24252
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|
212 12D-1 0.00000 0.67263 1.67075 1.54746 0.00000
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213 12D+2 0.00000 0.40930 1.21769 -0.05078 0.00000
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214 12D-2 0.10206 0.00000 0.00000 0.00000 0.78299
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215 13F 0 0.00000 0.00506 0.01708 -0.03021 0.00000
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216 13F+1 0.00746 0.00000 0.00000 0.00000 -0.02343
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|
217 13F-1 0.00000 0.03318 0.02157 -0.02552 0.00000
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218 13F+2 0.00000 -0.01652 -0.01275 0.04186 0.00000
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|
219 13F-2 0.00526 0.00000 0.00000 0.00000 -0.07013
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|
220 13F+3 -0.04984 0.00000 0.00000 0.00000 0.03895
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|
221 13F-3 0.00000 -0.01339 -0.04957 0.01313 0.00000
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|
222 14F 0 0.00000 0.10247 0.06054 0.37920 0.00000
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|
223 14F+1 -0.10257 0.00000 0.00000 0.00000 0.16442
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|
224 14F-1 0.00000 -0.12843 -0.03515 0.39808 0.00000
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|
225 14F+2 0.00000 0.37635 0.47259 -0.08066 0.00000
|
|
226 14F-2 0.16660 0.00000 0.00000 0.00000 0.70133
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|
227 14F+3 0.53673 0.00000 0.00000 0.00000 -0.14016
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|
228 14F-3 0.00000 -0.04972 0.11666 -0.12462 0.00000
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|
229 15G 0 0.00000 0.00616 0.00788 0.01016 0.00000
|
|
230 15G+1 0.00135 0.00000 0.00000 0.00000 0.00586
|
|
231 15G-1 0.00000 -0.00147 -0.00417 -0.00220 0.00000
|
|
232 15G+2 0.00000 0.00740 0.01089 0.01184 0.00000
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|
233 15G-2 0.01065 0.00000 0.00000 0.00000 0.00477
|
|
234 15G+3 0.01750 0.00000 0.00000 0.00000 0.01636
|
|
235 15G-3 0.00000 -0.00776 -0.01857 -0.00634 0.00000
|
|
236 15G+4 0.00000 -0.00878 -0.01008 0.00280 0.00000
|
|
237 15G-4 -0.00765 0.00000 0.00000 0.00000 -0.01072
|
|
238 4 H 1S 0.00000 -0.01295 0.00043 0.00850 0.00000
|
|
239 2S 0.00000 -0.46403 1.24329 -1.05563 0.00000
|
|
240 3S 0.00000 9.21944 -12.33460 4.88608 0.00000
|
|
241 4S 0.00000 8.20382 -9.70522 3.35770 0.00000
|
|
242 5S 0.00000 -1.00551 -0.27013 0.57420 0.00000
|
|
243 6PX -0.02169 0.00000 0.00000 0.00000 -0.00815
|
|
244 6PY 0.00000 -0.02151 0.01049 -0.02394 0.00000
|
|
245 6PZ 0.00000 0.00031 -0.00674 0.01860 0.00000
|
|
246 7PX 0.08874 0.00000 0.00000 0.00000 0.03093
|
|
247 7PY 0.00000 0.06225 0.03532 0.07345 0.00000
|
|
248 7PZ 0.00000 -0.03816 0.09519 -0.16111 0.00000
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|
249 8PX 0.20074 0.00000 0.00000 0.00000 0.80035
|
|
250 8PY 0.00000 2.89026 -4.69748 1.05652 0.00000
|
|
251 8PZ 0.00000 2.14808 -3.38738 3.22268 0.00000
|
|
252 9PX 0.02731 0.00000 0.00000 0.00000 0.51874
|
|
253 9PY 0.00000 2.52447 -4.26440 1.36780 0.00000
|
|
254 9PZ 0.00000 2.13212 -3.05259 2.43607 0.00000
|
|
255 10D 0 0.00000 0.03197 -0.02380 0.02114 0.00000
|
|
256 10D+1 -0.02049 0.00000 0.00000 0.00000 -0.04179
|
|
257 10D-1 0.00000 -0.03611 0.03279 -0.03327 0.00000
|
|
258 10D+2 0.00000 0.03457 -0.02245 0.02207 0.00000
|
|
259 10D-2 -0.07202 0.00000 0.00000 0.00000 -0.00427
|
|
260 11D 0 0.00000 -0.18393 0.17142 -0.11730 0.00000
|
|
261 11D+1 0.13126 0.00000 0.00000 0.00000 0.23454
|
|
262 11D-1 0.00000 0.39800 -0.41283 0.29289 0.00000
|
|
263 11D+2 0.00000 -0.32775 0.33202 -0.19651 0.00000
|
|
264 11D-2 0.41591 0.00000 0.00000 0.00000 0.03926
|
|
265 12D 0 0.00000 0.58139 -0.21112 0.90628 0.00000
|
|
266 12D+1 0.26460 0.00000 0.00000 0.00000 0.24252
|
|
267 12D-1 0.00000 0.67263 -1.67075 1.54746 0.00000
|
|
268 12D+2 0.00000 -0.40930 1.21769 0.05078 0.00000
|
|
269 12D-2 0.10206 0.00000 0.00000 0.00000 0.78299
|
|
270 13F 0 0.00000 -0.00506 0.01708 0.03021 0.00000
|
|
271 13F+1 -0.00746 0.00000 0.00000 0.00000 0.02343
|
|
272 13F-1 0.00000 0.03318 -0.02157 -0.02552 0.00000
|
|
273 13F+2 0.00000 0.01652 -0.01275 -0.04186 0.00000
|
|
274 13F-2 0.00526 0.00000 0.00000 0.00000 -0.07013
|
|
275 13F+3 0.04984 0.00000 0.00000 0.00000 -0.03895
|
|
276 13F-3 0.00000 -0.01339 0.04957 0.01313 0.00000
|
|
277 14F 0 0.00000 -0.10247 0.06054 -0.37920 0.00000
|
|
278 14F+1 0.10257 0.00000 0.00000 0.00000 -0.16442
|
|
279 14F-1 0.00000 -0.12843 0.03515 0.39808 0.00000
|
|
280 14F+2 0.00000 -0.37635 0.47259 0.08066 0.00000
|
|
281 14F-2 0.16660 0.00000 0.00000 0.00000 0.70133
|
|
282 14F+3 -0.53673 0.00000 0.00000 0.00000 0.14016
|
|
283 14F-3 0.00000 -0.04972 -0.11666 -0.12462 0.00000
|
|
284 15G 0 0.00000 -0.00616 0.00788 -0.01016 0.00000
|
|
285 15G+1 -0.00135 0.00000 0.00000 0.00000 -0.00586
|
|
286 15G-1 0.00000 -0.00147 0.00417 -0.00220 0.00000
|
|
287 15G+2 0.00000 -0.00740 0.01089 -0.01184 0.00000
|
|
288 15G-2 0.01065 0.00000 0.00000 0.00000 0.00477
|
|
289 15G+3 -0.01750 0.00000 0.00000 0.00000 -0.01636
|
|
290 15G-3 0.00000 -0.00776 0.01857 -0.00634 0.00000
|
|
291 15G+4 0.00000 0.00878 -0.01008 -0.00280 0.00000
|
|
292 15G-4 -0.00765 0.00000 0.00000 0.00000 -0.01072
|
|
101 102 103 104 105
|
|
(B2)--V (A1)--V (B1)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 4.17221 4.21774 4.25566 4.42280 4.42509
|
|
1 1 O 1S 0.00000 -0.06272 0.00000 0.00000 -0.00064
|
|
2 2S 0.00000 0.06502 0.00000 0.00000 0.02648
|
|
3 3S 0.00000 -0.40229 0.00000 0.00000 0.12194
|
|
4 4S 0.00000 4.71292 0.00000 0.00000 -0.88328
|
|
5 5S 0.00000 -20.39336 0.00000 0.00000 2.48358
|
|
6 6S 0.00000 -18.31579 0.00000 0.00000 4.04391
|
|
7 7PX 0.00000 0.00000 -0.03594 0.04016 0.00000
|
|
8 7PY 0.02198 0.00000 0.00000 0.00000 0.00000
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278 14F+1 0.00000 0.00000 0.27614 0.51577 0.00000
|
|
279 14F-1 0.43024 0.34988 0.00000 0.00000 -1.02575
|
|
280 14F+2 0.54860 -0.14144 0.00000 0.00000 0.11845
|
|
281 14F-2 0.00000 0.00000 -0.36423 -0.34566 0.00000
|
|
282 14F+3 0.00000 0.00000 -0.04066 0.15996 0.00000
|
|
283 14F-3 0.04070 0.38521 0.00000 0.00000 0.29729
|
|
284 15G 0 0.00253 -0.00241 0.00000 0.00000 0.01699
|
|
285 15G+1 0.00000 0.00000 0.00219 0.00363 0.00000
|
|
286 15G-1 0.01273 0.02683 0.00000 0.00000 -0.02596
|
|
287 15G+2 -0.00329 -0.00919 0.00000 0.00000 0.03120
|
|
288 15G-2 0.00000 0.00000 0.00515 -0.00527 0.00000
|
|
289 15G+3 0.00000 0.00000 -0.00255 0.01024 0.00000
|
|
290 15G-3 0.00530 0.01117 0.00000 0.00000 0.01229
|
|
291 15G+4 -0.00026 -0.01116 0.00000 0.00000 -0.00311
|
|
292 15G-4 0.00000 0.00000 0.00369 0.00630 0.00000
|
|
106 107 108 109 110
|
|
(A2)--V (B2)--V (A1)--V (A2)--V (B1)--V
|
|
Eigenvalues -- 4.44561 4.47918 4.50818 4.59488 4.62258
|
|
1 1 O 1S 0.00000 0.00000 -0.04923 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.03099 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.38139 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 2.76169 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -8.11308 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 -9.32311 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 -0.06345
|
|
8 7PY 0.00000 -0.10729 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.03448 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 -0.49038
|
|
11 8PY 0.00000 -0.38089 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00984 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.76856
|
|
14 9PY 0.00000 -0.35436 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.57008 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 -0.08847
|
|
17 10PY 0.00000 -5.48625 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 7.60974 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.21362
|
|
20 11PY 0.00000 0.11298 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 1.15110 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 -0.01068 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.01591
|
|
24 12D-1 0.00000 0.05385 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 -0.01722 0.00000 0.00000
|
|
26 12D-2 -0.03159 0.00000 0.00000 0.01080 0.00000
|
|
27 13D 0 0.00000 0.00000 0.06450 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 -0.05098
|
|
29 13D-1 0.00000 -0.23734 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.06218 0.00000 0.00000
|
|
31 13D-2 0.08033 0.00000 0.00000 -0.01586 0.00000
|
|
32 14D 0 0.00000 0.00000 -0.73381 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.26543
|
|
34 14D-1 0.00000 2.25701 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 -0.47319 0.00000 0.00000
|
|
36 14D-2 -0.82227 0.00000 0.00000 0.24388 0.00000
|
|
37 15D 0 0.00000 0.00000 -2.11570 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 -0.27776
|
|
39 15D-1 0.00000 2.52090 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 -0.40919 0.00000 0.00000
|
|
41 15D-2 -0.58454 0.00000 0.00000 -0.17596 0.00000
|
|
42 16F 0 0.00000 0.00000 -0.02147 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 -0.00616
|
|
44 16F-1 0.00000 0.03786 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 -0.00086 0.00000 0.00000
|
|
46 16F-2 0.01291 0.00000 0.00000 -0.01228 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 -0.00356
|
|
48 16F-3 0.00000 0.00204 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.14991 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.06846
|
|
51 17F-1 0.00000 -0.25196 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 -0.00671 0.00000 0.00000
|
|
53 17F-2 -0.09342 0.00000 0.00000 0.09005 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.02180
|
|
55 17F-3 0.00000 -0.01611 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.32580 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 -0.16902
|
|
58 18F-1 0.00000 -1.21123 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.59020 0.00000 0.00000
|
|
60 18F-2 1.14196 0.00000 0.00000 -0.13421 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 -0.10259
|
|
62 18F-3 0.00000 0.01494 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00475 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 -0.00265
|
|
65 19G-1 0.00000 -0.00677 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00995 0.00000 0.00000
|
|
67 19G-2 0.00871 0.00000 0.00000 0.00687 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00309
|
|
69 19G-3 0.00000 -0.00051 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 -0.00124 0.00000 0.00000
|
|
71 19G-4 0.00421 0.00000 0.00000 0.00729 0.00000
|
|
72 20G 0 0.00000 0.00000 -0.09127 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00267
|
|
74 20G-1 0.00000 0.22236 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 -0.09623 0.00000 0.00000
|
|
76 20G-2 -0.08975 0.00000 0.00000 -0.06881 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 -0.01965
|
|
78 20G-3 0.00000 0.00748 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00918 0.00000 0.00000
|
|
80 20G-4 -0.03180 0.00000 0.00000 -0.05174 0.00000
|
|
81 21H 0 0.00000 0.00000 -0.00051 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 -0.00988
|
|
83 21H-1 0.00000 -0.01144 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00519 0.00000 0.00000
|
|
85 21H-2 0.02064 0.00000 0.00000 -0.00925 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 -0.00209
|
|
87 21H-3 0.00000 -0.00388 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
89 21H-4 0.00118 0.00000 0.00000 0.00175 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 -0.00030
|
|
91 21H-5 0.00000 -0.00010 0.00000 0.00000 0.00000
|
|
92 2 C 1S 0.00000 0.00000 0.02116 0.00000 0.00000
|
|
93 2S 0.00000 0.00000 -0.15756 0.00000 0.00000
|
|
94 3S 0.00000 0.00000 -0.33877 0.00000 0.00000
|
|
95 4S 0.00000 0.00000 0.28165 0.00000 0.00000
|
|
96 5S 0.00000 0.00000 2.92745 0.00000 0.00000
|
|
97 6S 0.00000 0.00000 1.63182 0.00000 0.00000
|
|
98 7PX 0.00000 0.00000 0.00000 0.00000 -0.01847
|
|
99 7PY 0.00000 -0.02233 0.00000 0.00000 0.00000
|
|
100 7PZ 0.00000 0.00000 -0.06433 0.00000 0.00000
|
|
101 8PX 0.00000 0.00000 0.00000 0.00000 -0.99955
|
|
102 8PY 0.00000 0.05168 0.00000 0.00000 0.00000
|
|
103 8PZ 0.00000 0.00000 -1.53838 0.00000 0.00000
|
|
104 9PX 0.00000 0.00000 0.00000 0.00000 6.63968
|
|
105 9PY 0.00000 -8.88974 0.00000 0.00000 0.00000
|
|
106 9PZ 0.00000 0.00000 11.62333 0.00000 0.00000
|
|
107 10PX 0.00000 0.00000 0.00000 0.00000 1.87009
|
|
108 10PY 0.00000 -2.01446 0.00000 0.00000 0.00000
|
|
109 10PZ 0.00000 0.00000 8.18336 0.00000 0.00000
|
|
110 11PX 0.00000 0.00000 0.00000 0.00000 -0.00383
|
|
111 11PY 0.00000 -0.82334 0.00000 0.00000 0.00000
|
|
112 11PZ 0.00000 0.00000 -0.01965 0.00000 0.00000
|
|
113 12D 0 0.00000 0.00000 0.00695 0.00000 0.00000
|
|
114 12D+1 0.00000 0.00000 0.00000 0.00000 -0.03188
|
|
115 12D-1 0.00000 -0.02130 0.00000 0.00000 0.00000
|
|
116 12D+2 0.00000 0.00000 -0.03518 0.00000 0.00000
|
|
117 12D-2 -0.00005 0.00000 0.00000 0.02177 0.00000
|
|
118 13D 0 0.00000 0.00000 -0.29292 0.00000 0.00000
|
|
119 13D+1 0.00000 0.00000 0.00000 0.00000 0.64728
|
|
120 13D-1 0.00000 -0.43909 0.00000 0.00000 0.00000
|
|
121 13D+2 0.00000 0.00000 0.41829 0.00000 0.00000
|
|
122 13D-2 -0.17426 0.00000 0.00000 -0.63333 0.00000
|
|
123 14D 0 0.00000 0.00000 0.67137 0.00000 0.00000
|
|
124 14D+1 0.00000 0.00000 0.00000 0.00000 -4.23181
|
|
125 14D-1 0.00000 13.78116 0.00000 0.00000 0.00000
|
|
126 14D+2 0.00000 0.00000 0.24033 0.00000 0.00000
|
|
127 14D-2 3.26027 0.00000 0.00000 6.05188 0.00000
|
|
128 15D 0 0.00000 0.00000 0.62914 0.00000 0.00000
|
|
129 15D+1 0.00000 0.00000 0.00000 0.00000 -0.85678
|
|
130 15D-1 0.00000 2.88869 0.00000 0.00000 0.00000
|
|
131 15D+2 0.00000 0.00000 0.25428 0.00000 0.00000
|
|
132 15D-2 0.27878 0.00000 0.00000 1.17759 0.00000
|
|
133 16F 0 0.00000 0.00000 0.01273 0.00000 0.00000
|
|
134 16F+1 0.00000 0.00000 0.00000 0.00000 -0.06623
|
|
135 16F-1 0.00000 0.06687 0.00000 0.00000 0.00000
|
|
136 16F+2 0.00000 0.00000 0.08420 0.00000 0.00000
|
|
137 16F-2 0.04985 0.00000 0.00000 0.23886 0.00000
|
|
138 16F+3 0.00000 0.00000 0.00000 0.00000 0.20155
|
|
139 16F-3 0.00000 -0.01756 0.00000 0.00000 0.00000
|
|
140 17F 0 0.00000 0.00000 0.10352 0.00000 0.00000
|
|
141 17F+1 0.00000 0.00000 0.00000 0.00000 0.72485
|
|
142 17F-1 0.00000 -1.06144 0.00000 0.00000 0.00000
|
|
143 17F+2 0.00000 0.00000 -0.97398 0.00000 0.00000
|
|
144 17F-2 -0.48478 0.00000 0.00000 -2.46399 0.00000
|
|
145 17F+3 0.00000 0.00000 0.00000 0.00000 -2.10260
|
|
146 17F-3 0.00000 0.54248 0.00000 0.00000 0.00000
|
|
147 18F 0 0.00000 0.00000 0.99998 0.00000 0.00000
|
|
148 18F+1 0.00000 0.00000 0.00000 0.00000 -0.06924
|
|
149 18F-1 0.00000 -0.29731 0.00000 0.00000 0.00000
|
|
150 18F+2 0.00000 0.00000 0.18206 0.00000 0.00000
|
|
151 18F-2 0.01013 0.00000 0.00000 -1.28495 0.00000
|
|
152 18F+3 0.00000 0.00000 0.00000 0.00000 -1.34128
|
|
153 18F-3 0.00000 0.26935 0.00000 0.00000 0.00000
|
|
154 19G 0 0.00000 0.00000 0.08249 0.00000 0.00000
|
|
155 19G+1 0.00000 0.00000 0.00000 0.00000 0.00765
|
|
156 19G-1 0.00000 -0.07441 0.00000 0.00000 0.00000
|
|
157 19G+2 0.00000 0.00000 -0.07643 0.00000 0.00000
|
|
158 19G-2 -0.10707 0.00000 0.00000 0.03603 0.00000
|
|
159 19G+3 0.00000 0.00000 0.00000 0.00000 0.02325
|
|
160 19G-3 0.00000 -0.04774 0.00000 0.00000 0.00000
|
|
161 19G+4 0.00000 0.00000 -0.02645 0.00000 0.00000
|
|
162 19G-4 -0.00241 0.00000 0.00000 0.00135 0.00000
|
|
163 20G 0 0.00000 0.00000 0.25766 0.00000 0.00000
|
|
164 20G+1 0.00000 0.00000 0.00000 0.00000 0.18486
|
|
165 20G-1 0.00000 2.08506 0.00000 0.00000 0.00000
|
|
166 20G+2 0.00000 0.00000 1.70561 0.00000 0.00000
|
|
167 20G-2 1.70502 0.00000 0.00000 0.24480 0.00000
|
|
168 20G+3 0.00000 0.00000 0.00000 0.00000 1.49055
|
|
169 20G-3 0.00000 -0.61539 0.00000 0.00000 0.00000
|
|
170 20G+4 0.00000 0.00000 0.44580 0.00000 0.00000
|
|
171 20G-4 -0.58904 0.00000 0.00000 -1.24916 0.00000
|
|
172 21H 0 0.00000 0.00000 -0.02866 0.00000 0.00000
|
|
173 21H+1 0.00000 0.00000 0.00000 0.00000 -0.06641
|
|
174 21H-1 0.00000 0.26798 0.00000 0.00000 0.00000
|
|
175 21H+2 0.00000 0.00000 -0.03758 0.00000 0.00000
|
|
176 21H-2 0.02873 0.00000 0.00000 0.04795 0.00000
|
|
177 21H+3 0.00000 0.00000 0.00000 0.00000 -0.11519
|
|
178 21H-3 0.00000 0.15281 0.00000 0.00000 0.00000
|
|
179 21H+4 0.00000 0.00000 -0.01632 0.00000 0.00000
|
|
180 21H-4 0.12647 0.00000 0.00000 0.14562 0.00000
|
|
181 21H+5 0.00000 0.00000 0.00000 0.00000 0.07790
|
|
182 21H-5 0.00000 0.00997 0.00000 0.00000 0.00000
|
|
183 3 H 1S 0.00000 0.01433 -0.01046 0.00000 0.00000
|
|
184 2S 0.00000 -0.83291 0.30635 0.00000 0.00000
|
|
185 3S 0.00000 11.73326 2.41995 0.00000 0.00000
|
|
186 4S 0.00000 4.54947 3.41696 0.00000 0.00000
|
|
187 5S 0.00000 0.56161 -0.41775 0.00000 0.00000
|
|
188 6PX -0.00133 0.00000 0.00000 -0.01418 -0.01453
|
|
189 6PY 0.00000 -0.01069 -0.02442 0.00000 0.00000
|
|
190 6PZ 0.00000 -0.00818 -0.00949 0.00000 0.00000
|
|
191 7PX 0.07116 0.00000 0.00000 0.18208 0.18341
|
|
192 7PY 0.00000 0.22083 0.23345 0.00000 0.00000
|
|
193 7PZ 0.00000 0.04925 0.06694 0.00000 0.00000
|
|
194 8PX -1.55962 0.00000 0.00000 -3.21689 -3.23322
|
|
195 8PY 0.00000 -6.60492 -2.64317 0.00000 0.00000
|
|
196 8PZ 0.00000 1.18286 -0.58250 0.00000 0.00000
|
|
197 9PX -0.58053 0.00000 0.00000 -2.11903 -2.11306
|
|
198 9PY 0.00000 -3.39847 -1.73304 0.00000 0.00000
|
|
199 9PZ 0.00000 0.40361 -0.21946 0.00000 0.00000
|
|
200 10D 0 0.00000 0.06611 -0.00594 0.00000 0.00000
|
|
201 10D+1 0.07204 0.00000 0.00000 0.00958 -0.00193
|
|
202 10D-1 0.00000 0.04848 -0.00256 0.00000 0.00000
|
|
203 10D+2 0.00000 0.00458 0.02996 0.00000 0.00000
|
|
204 10D-2 -0.00372 0.00000 0.00000 -0.00442 -0.00622
|
|
205 11D 0 0.00000 -0.49375 -0.03593 0.00000 0.00000
|
|
206 11D+1 -0.46982 0.00000 0.00000 -0.08237 -0.02063
|
|
207 11D-1 0.00000 -0.46490 -0.06730 0.00000 0.00000
|
|
208 11D+2 0.00000 -0.27504 -0.29326 0.00000 0.00000
|
|
209 11D-2 0.10298 0.00000 0.00000 0.06755 0.08508
|
|
210 12D 0 0.00000 -1.53662 -1.19575 0.00000 0.00000
|
|
211 12D+1 -0.24529 0.00000 0.00000 -1.79302 -1.59081
|
|
212 12D-1 0.00000 -0.49369 0.23153 0.00000 0.00000
|
|
213 12D+2 0.00000 -2.28359 -0.89081 0.00000 0.00000
|
|
214 12D-2 1.18870 0.00000 0.00000 2.49097 2.65175
|
|
215 13F 0 0.00000 0.00416 0.01285 0.00000 0.00000
|
|
216 13F+1 0.03588 0.00000 0.00000 0.00589 -0.01001
|
|
217 13F-1 0.00000 -0.00656 0.00164 0.00000 0.00000
|
|
218 13F+2 0.00000 -0.00204 -0.04711 0.00000 0.00000
|
|
219 13F-2 0.01902 0.00000 0.00000 -0.01063 -0.02391
|
|
220 13F+3 -0.03347 0.00000 0.00000 -0.01949 -0.02659
|
|
221 13F-3 0.00000 0.00541 -0.01155 0.00000 0.00000
|
|
222 14F 0 0.00000 -0.34078 -0.33702 0.00000 0.00000
|
|
223 14F+1 -0.25485 0.00000 0.00000 -0.21721 0.03499
|
|
224 14F-1 0.00000 0.53281 0.31960 0.00000 0.00000
|
|
225 14F+2 0.00000 -0.29429 0.26640 0.00000 0.00000
|
|
226 14F-2 0.13457 0.00000 0.00000 0.76023 0.83530
|
|
227 14F+3 0.69049 0.00000 0.00000 0.74654 0.85852
|
|
228 14F-3 0.00000 0.48740 0.29411 0.00000 0.00000
|
|
229 15G 0 0.00000 0.01049 0.00139 0.00000 0.00000
|
|
230 15G+1 0.01212 0.00000 0.00000 0.00540 0.01318
|
|
231 15G-1 0.00000 0.02810 0.01966 0.00000 0.00000
|
|
232 15G+2 0.00000 0.01648 0.01233 0.00000 0.00000
|
|
233 15G-2 -0.00695 0.00000 0.00000 0.02821 0.01494
|
|
234 15G+3 0.01795 0.00000 0.00000 0.05308 0.05288
|
|
235 15G-3 0.00000 0.01812 0.00181 0.00000 0.00000
|
|
236 15G+4 0.00000 0.02000 0.00062 0.00000 0.00000
|
|
237 15G-4 -0.02413 0.00000 0.00000 -0.03664 -0.03924
|
|
238 4 H 1S 0.00000 -0.01433 -0.01046 0.00000 0.00000
|
|
239 2S 0.00000 0.83291 0.30635 0.00000 0.00000
|
|
240 3S 0.00000 -11.73326 2.41995 0.00000 0.00000
|
|
241 4S 0.00000 -4.54947 3.41696 0.00000 0.00000
|
|
242 5S 0.00000 -0.56161 -0.41775 0.00000 0.00000
|
|
243 6PX 0.00133 0.00000 0.00000 0.01418 -0.01453
|
|
244 6PY 0.00000 -0.01069 0.02442 0.00000 0.00000
|
|
245 6PZ 0.00000 0.00818 -0.00949 0.00000 0.00000
|
|
246 7PX -0.07116 0.00000 0.00000 -0.18208 0.18341
|
|
247 7PY 0.00000 0.22083 -0.23345 0.00000 0.00000
|
|
248 7PZ 0.00000 -0.04925 0.06694 0.00000 0.00000
|
|
249 8PX 1.55962 0.00000 0.00000 3.21689 -3.23322
|
|
250 8PY 0.00000 -6.60492 2.64317 0.00000 0.00000
|
|
251 8PZ 0.00000 -1.18286 -0.58250 0.00000 0.00000
|
|
252 9PX 0.58053 0.00000 0.00000 2.11903 -2.11306
|
|
253 9PY 0.00000 -3.39847 1.73304 0.00000 0.00000
|
|
254 9PZ 0.00000 -0.40361 -0.21946 0.00000 0.00000
|
|
255 10D 0 0.00000 -0.06611 -0.00594 0.00000 0.00000
|
|
256 10D+1 -0.07204 0.00000 0.00000 -0.00958 -0.00193
|
|
257 10D-1 0.00000 0.04848 0.00256 0.00000 0.00000
|
|
258 10D+2 0.00000 -0.00458 0.02996 0.00000 0.00000
|
|
259 10D-2 -0.00372 0.00000 0.00000 -0.00442 0.00622
|
|
260 11D 0 0.00000 0.49375 -0.03593 0.00000 0.00000
|
|
261 11D+1 0.46982 0.00000 0.00000 0.08237 -0.02063
|
|
262 11D-1 0.00000 -0.46490 0.06730 0.00000 0.00000
|
|
263 11D+2 0.00000 0.27504 -0.29326 0.00000 0.00000
|
|
264 11D-2 0.10298 0.00000 0.00000 0.06755 -0.08508
|
|
265 12D 0 0.00000 1.53662 -1.19575 0.00000 0.00000
|
|
266 12D+1 0.24529 0.00000 0.00000 1.79302 -1.59081
|
|
267 12D-1 0.00000 -0.49369 -0.23153 0.00000 0.00000
|
|
268 12D+2 0.00000 2.28359 -0.89081 0.00000 0.00000
|
|
269 12D-2 1.18870 0.00000 0.00000 2.49097 -2.65175
|
|
270 13F 0 0.00000 -0.00416 0.01285 0.00000 0.00000
|
|
271 13F+1 -0.03588 0.00000 0.00000 -0.00589 -0.01001
|
|
272 13F-1 0.00000 -0.00656 -0.00164 0.00000 0.00000
|
|
273 13F+2 0.00000 0.00204 -0.04711 0.00000 0.00000
|
|
274 13F-2 0.01902 0.00000 0.00000 -0.01063 0.02391
|
|
275 13F+3 0.03347 0.00000 0.00000 0.01949 -0.02659
|
|
276 13F-3 0.00000 0.00541 0.01155 0.00000 0.00000
|
|
277 14F 0 0.00000 0.34078 -0.33702 0.00000 0.00000
|
|
278 14F+1 0.25485 0.00000 0.00000 0.21721 0.03499
|
|
279 14F-1 0.00000 0.53281 -0.31960 0.00000 0.00000
|
|
280 14F+2 0.00000 0.29429 0.26640 0.00000 0.00000
|
|
281 14F-2 0.13457 0.00000 0.00000 0.76023 -0.83530
|
|
282 14F+3 -0.69049 0.00000 0.00000 -0.74654 0.85852
|
|
283 14F-3 0.00000 0.48740 -0.29411 0.00000 0.00000
|
|
284 15G 0 0.00000 -0.01049 0.00139 0.00000 0.00000
|
|
285 15G+1 -0.01212 0.00000 0.00000 -0.00540 0.01318
|
|
286 15G-1 0.00000 0.02810 -0.01966 0.00000 0.00000
|
|
287 15G+2 0.00000 -0.01648 0.01233 0.00000 0.00000
|
|
288 15G-2 -0.00695 0.00000 0.00000 0.02821 -0.01494
|
|
289 15G+3 -0.01795 0.00000 0.00000 -0.05308 0.05288
|
|
290 15G-3 0.00000 0.01812 -0.00181 0.00000 0.00000
|
|
291 15G+4 0.00000 -0.02000 0.00062 0.00000 0.00000
|
|
292 15G-4 -0.02413 0.00000 0.00000 -0.03664 0.03924
|
|
111 112 113 114 115
|
|
(A1)--V (B1)--V (A1)--V (B2)--V (B2)--V
|
|
Eigenvalues -- 4.62356 4.66191 4.70712 4.71491 4.79763
|
|
1 1 O 1S 0.00796 0.00000 -0.05097 0.00000 0.00000
|
|
2 2S -0.02333 0.00000 -0.00518 0.00000 0.00000
|
|
3 3S -0.05696 0.00000 -0.59973 0.00000 0.00000
|
|
4 4S 0.40984 0.00000 3.76550 0.00000 0.00000
|
|
5 5S -0.18218 0.00000 -6.81127 0.00000 0.00000
|
|
6 6S -0.55123 0.00000 -9.65655 0.00000 0.00000
|
|
7 7PX 0.00000 0.15793 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.10662 -0.05125
|
|
9 7PZ 0.05355 0.00000 0.10523 0.00000 0.00000
|
|
10 8PX 0.00000 0.79048 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.74723 -0.13157
|
|
12 8PZ 0.08338 0.00000 0.34346 0.00000 0.00000
|
|
13 9PX 0.00000 -0.49988 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 -1.23445 -0.16079
|
|
15 9PZ 0.02260 0.00000 -0.67591 0.00000 0.00000
|
|
16 10PX 0.00000 5.65125 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 4.47984 -4.92533
|
|
18 10PZ 1.30116 0.00000 10.86182 0.00000 0.00000
|
|
19 11PX 0.00000 -0.25005 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 -0.41338 -0.37395
|
|
21 11PZ -0.17750 0.00000 1.04261 0.00000 0.00000
|
|
22 12D 0 -0.02523 0.00000 -0.04423 0.00000 0.00000
|
|
23 12D+1 0.00000 -0.05087 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 -0.04370 0.02693
|
|
25 12D+2 -0.01457 0.00000 0.01942 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.13480 0.00000 0.19904 0.00000 0.00000
|
|
28 13D+1 0.00000 0.26409 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.14317 -0.14587
|
|
30 13D+2 0.04379 0.00000 -0.05948 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.76425 0.00000 -1.23704 0.00000 0.00000
|
|
33 14D+1 0.00000 -1.98965 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 -1.08071 1.33959
|
|
35 14D+2 -0.40278 0.00000 0.50114 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 -0.07865 0.00000 -3.97510 0.00000 0.00000
|
|
38 15D+1 0.00000 -2.51275 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 -1.93209 2.87113
|
|
40 15D+2 0.25374 0.00000 0.39063 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 -0.01580 0.00000 -0.01455 0.00000 0.00000
|
|
43 16F+1 0.00000 -0.05455 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00856 0.03726
|
|
45 16F+2 0.00257 0.00000 -0.00092 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00387 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00574 0.00397
|
|
49 17F 0 0.05485 0.00000 0.06545 0.00000 0.00000
|
|
50 17F+1 0.00000 0.31589 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 -0.08435 -0.24282
|
|
52 17F+2 -0.03097 0.00000 0.03728 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 -0.01981 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 -0.03246 -0.02400
|
|
56 18F 0 0.10166 0.00000 1.20218 0.00000 0.00000
|
|
57 18F+1 0.00000 1.22142 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 1.19872 -1.35668
|
|
59 18F+2 0.21872 0.00000 -0.72829 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.02970 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.06447 0.02582
|
|
63 19G 0 -0.00102 0.00000 0.00631 0.00000 0.00000
|
|
64 19G+1 0.00000 0.02503 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00504 -0.01652
|
|
66 19G+2 0.00030 0.00000 -0.00875 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 -0.00194 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 -0.00545 -0.01045
|
|
70 19G+4 -0.00567 0.00000 -0.00180 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 -0.03291 0.00000 -0.10191 0.00000 0.00000
|
|
73 20G+1 0.00000 -0.39828 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 -0.05698 0.30182
|
|
75 20G+2 -0.00080 0.00000 0.09673 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.01806 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.04317 0.07839
|
|
79 20G+4 0.04172 0.00000 0.01249 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00336 0.00000 0.01113 0.00000 0.00000
|
|
82 21H+1 0.00000 0.03035 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.01759 -0.02640
|
|
84 21H+2 0.00171 0.00000 -0.02934 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00194 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00023 -0.00378
|
|
88 21H+4 -0.00071 0.00000 -0.00086 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 -0.00022 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 -0.00018 0.00025
|
|
92 2 C 1S -0.04266 0.00000 0.00585 0.00000 0.00000
|
|
93 2S 0.11634 0.00000 -0.10624 0.00000 0.00000
|
|
94 3S -0.09506 0.00000 -0.42662 0.00000 0.00000
|
|
95 4S -0.63730 0.00000 2.67775 0.00000 0.00000
|
|
96 5S 8.71087 0.00000 -1.72697 0.00000 0.00000
|
|
97 6S 0.43202 0.00000 -1.13108 0.00000 0.00000
|
|
98 7PX 0.00000 0.04330 0.00000 0.00000 0.00000
|
|
99 7PY 0.00000 0.00000 0.00000 -0.01054 -0.00877
|
|
100 7PZ 0.04962 0.00000 0.01234 0.00000 0.00000
|
|
101 8PX 0.00000 0.39700 0.00000 0.00000 0.00000
|
|
102 8PY 0.00000 0.00000 0.00000 -0.20803 -0.89083
|
|
103 8PZ -0.37635 0.00000 -0.56193 0.00000 0.00000
|
|
104 9PX 0.00000 -1.21584 0.00000 0.00000 0.00000
|
|
105 9PY 0.00000 0.00000 0.00000 0.21511 14.81868
|
|
106 9PZ 4.18480 0.00000 12.96533 0.00000 0.00000
|
|
107 10PX 0.00000 -1.38858 0.00000 0.00000 0.00000
|
|
108 10PY 0.00000 0.00000 0.00000 -0.79201 8.26992
|
|
109 10PZ -0.30148 0.00000 4.94993 0.00000 0.00000
|
|
110 11PX 0.00000 0.38104 0.00000 0.00000 0.00000
|
|
111 11PY 0.00000 0.00000 0.00000 1.05788 0.23631
|
|
112 11PZ 0.29118 0.00000 0.60039 0.00000 0.00000
|
|
113 12D 0 -0.04071 0.00000 -0.05074 0.00000 0.00000
|
|
114 12D+1 0.00000 -0.03059 0.00000 0.00000 0.00000
|
|
115 12D-1 0.00000 0.00000 0.00000 0.00797 0.10197
|
|
116 12D+2 0.03614 0.00000 -0.05964 0.00000 0.00000
|
|
117 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 13D 0 0.71382 0.00000 0.39498 0.00000 0.00000
|
|
119 13D+1 0.00000 0.82106 0.00000 0.00000 0.00000
|
|
120 13D-1 0.00000 0.00000 0.00000 -0.37855 -1.38229
|
|
121 13D+2 -0.07182 0.00000 0.64491 0.00000 0.00000
|
|
122 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 14D 0 -5.28979 0.00000 2.29197 0.00000 0.00000
|
|
124 14D+1 0.00000 -5.51026 0.00000 0.00000 0.00000
|
|
125 14D-1 0.00000 0.00000 0.00000 -1.87068 -0.42571
|
|
126 14D+2 -4.63432 0.00000 1.50239 0.00000 0.00000
|
|
127 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 15D 0 -1.75851 0.00000 -0.39844 0.00000 0.00000
|
|
129 15D+1 0.00000 -1.18848 0.00000 0.00000 0.00000
|
|
130 15D-1 0.00000 0.00000 0.00000 -0.86732 -0.07381
|
|
131 15D+2 -1.64524 0.00000 0.40430 0.00000 0.00000
|
|
132 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 16F 0 -0.10454 0.00000 -0.00301 0.00000 0.00000
|
|
134 16F+1 0.00000 0.13944 0.00000 0.00000 0.00000
|
|
135 16F-1 0.00000 0.00000 0.00000 0.10370 -0.07303
|
|
136 16F+2 -0.07059 0.00000 0.09059 0.00000 0.00000
|
|
137 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 16F+3 0.00000 0.07351 0.00000 0.00000 0.00000
|
|
139 16F-3 0.00000 0.00000 0.00000 0.02854 -0.00279
|
|
140 17F 0 1.43193 0.00000 0.38083 0.00000 0.00000
|
|
141 17F+1 0.00000 -1.25266 0.00000 0.00000 0.00000
|
|
142 17F-1 0.00000 0.00000 0.00000 -1.22824 1.07123
|
|
143 17F+2 0.89414 0.00000 -1.19949 0.00000 0.00000
|
|
144 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 17F+3 0.00000 -0.74116 0.00000 0.00000 0.00000
|
|
146 17F-3 0.00000 0.00000 0.00000 -0.29316 -0.50330
|
|
147 18F 0 0.02240 0.00000 -0.51019 0.00000 0.00000
|
|
148 18F+1 0.00000 -1.36573 0.00000 0.00000 0.00000
|
|
149 18F-1 0.00000 0.00000 0.00000 -1.61557 1.43995
|
|
150 18F+2 -0.02279 0.00000 -0.51981 0.00000 0.00000
|
|
151 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 18F+3 0.00000 -0.29000 0.00000 0.00000 0.00000
|
|
153 18F-3 0.00000 0.00000 0.00000 -0.07092 0.03689
|
|
154 19G 0 0.05282 0.00000 0.08673 0.00000 0.00000
|
|
155 19G+1 0.00000 0.01139 0.00000 0.00000 0.00000
|
|
156 19G-1 0.00000 0.00000 0.00000 -0.00793 0.04157
|
|
157 19G+2 -0.00205 0.00000 0.11910 0.00000 0.00000
|
|
158 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 19G+3 0.00000 0.04627 0.00000 0.00000 0.00000
|
|
160 19G-3 0.00000 0.00000 0.00000 0.00371 0.04793
|
|
161 19G+4 -0.02290 0.00000 -0.00709 0.00000 0.00000
|
|
162 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
163 20G 0 0.30205 0.00000 -0.33519 0.00000 0.00000
|
|
164 20G+1 0.00000 -1.37126 0.00000 0.00000 0.00000
|
|
165 20G-1 0.00000 0.00000 0.00000 -0.25220 1.19349
|
|
166 20G+2 1.24435 0.00000 -0.96869 0.00000 0.00000
|
|
167 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 20G+3 0.00000 0.18923 0.00000 0.00000 0.00000
|
|
169 20G-3 0.00000 0.00000 0.00000 -0.24663 -0.18828
|
|
170 20G+4 1.21944 0.00000 -0.12525 0.00000 0.00000
|
|
171 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
172 21H 0 -0.14275 0.00000 -0.05851 0.00000 0.00000
|
|
173 21H+1 0.00000 -0.18532 0.00000 0.00000 0.00000
|
|
174 21H-1 0.00000 0.00000 0.00000 0.03896 0.13983
|
|
175 21H+2 -0.17207 0.00000 -0.06244 0.00000 0.00000
|
|
176 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
177 21H+3 0.00000 -0.05299 0.00000 0.00000 0.00000
|
|
178 21H-3 0.00000 0.00000 0.00000 0.01629 0.06862
|
|
179 21H+4 -0.06724 0.00000 -0.00032 0.00000 0.00000
|
|
180 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
181 21H+5 0.00000 0.03372 0.00000 0.00000 0.00000
|
|
182 21H-5 0.00000 0.00000 0.00000 -0.01705 -0.02950
|
|
183 3 H 1S 0.01928 0.00000 0.03518 -0.02151 -0.05559
|
|
184 2S -0.42231 0.00000 -1.06295 0.44512 1.71986
|
|
185 3S -2.48995 0.00000 5.46431 -0.88459 -8.28683
|
|
186 4S -2.56682 0.00000 4.35855 -1.23621 -8.26503
|
|
187 5S 0.34060 0.00000 0.16851 -0.62048 0.17182
|
|
188 6PX 0.00000 0.01316 0.00000 0.00000 0.00000
|
|
189 6PY 0.00681 0.00000 -0.01740 0.01772 0.05739
|
|
190 6PZ -0.00799 0.00000 0.04173 -0.03254 -0.02309
|
|
191 7PX 0.00000 -0.06010 0.00000 0.00000 0.00000
|
|
192 7PY -0.06935 0.00000 0.20735 -0.12697 -0.48307
|
|
193 7PZ 0.17409 0.00000 -0.34483 0.23887 0.24800
|
|
194 8PX 0.00000 -0.76935 0.00000 0.00000 0.00000
|
|
195 8PY -0.28757 0.00000 -2.37684 0.15767 3.91644
|
|
196 8PZ -3.47288 0.00000 1.98716 -1.10732 -2.68190
|
|
197 9PX 0.00000 -0.78214 0.00000 0.00000 0.00000
|
|
198 9PY -0.66005 0.00000 -2.63620 0.37803 4.20035
|
|
199 9PZ -2.51555 0.00000 0.70804 -0.75928 -2.84153
|
|
200 10D 0 0.04410 0.00000 0.02470 -0.02082 0.05400
|
|
201 10D+1 0.00000 -0.00515 0.00000 0.00000 0.00000
|
|
202 10D-1 -0.02793 0.00000 0.01946 0.04440 -0.01645
|
|
203 10D+2 -0.00399 0.00000 -0.01178 -0.02047 0.00869
|
|
204 10D-2 0.00000 -0.02653 0.00000 0.00000 0.00000
|
|
205 11D 0 -0.33494 0.00000 -0.12289 0.13332 -0.40494
|
|
206 11D+1 0.00000 0.02545 0.00000 0.00000 0.00000
|
|
207 11D-1 0.37184 0.00000 -0.15046 -0.34938 0.02366
|
|
208 11D+2 0.10413 0.00000 0.08158 0.07287 -0.18572
|
|
209 11D-2 0.00000 0.16894 0.00000 0.00000 0.00000
|
|
210 12D 0 -2.41971 0.00000 -0.17688 -0.50824 0.47615
|
|
211 12D+1 0.00000 -0.48242 0.00000 0.00000 0.00000
|
|
212 12D-1 1.14613 0.00000 -0.76556 0.72108 2.30473
|
|
213 12D+2 -1.10718 0.00000 -1.05196 -0.13631 1.40673
|
|
214 12D-2 0.00000 0.87867 0.00000 0.00000 0.00000
|
|
215 13F 0 0.04770 0.00000 -0.02825 0.00334 -0.04761
|
|
216 13F+1 0.00000 0.02426 0.00000 0.00000 0.00000
|
|
217 13F-1 -0.01979 0.00000 -0.02841 0.03158 0.01406
|
|
218 13F+2 -0.00276 0.00000 -0.02409 0.02286 -0.01341
|
|
219 13F-2 0.00000 -0.00399 0.00000 0.00000 0.00000
|
|
220 13F+3 0.00000 -0.02878 0.00000 0.00000 0.00000
|
|
221 13F-3 -0.02462 0.00000 0.00728 -0.00108 -0.03486
|
|
222 14F 0 -0.56362 0.00000 0.15435 -0.13215 0.60890
|
|
223 14F+1 0.00000 -0.18878 0.00000 0.00000 0.00000
|
|
224 14F-1 1.00063 0.00000 0.24781 -0.08758 0.09814
|
|
225 14F+2 0.25522 0.00000 -0.01423 -0.20029 0.43413
|
|
226 14F-2 0.00000 0.22442 0.00000 0.00000 0.00000
|
|
227 14F+3 0.00000 0.48891 0.00000 0.00000 0.00000
|
|
228 14F-3 0.37607 0.00000 0.11930 0.06452 0.19897
|
|
229 15G 0 0.02009 0.00000 0.00785 0.00761 0.01176
|
|
230 15G+1 0.00000 0.00397 0.00000 0.00000 0.00000
|
|
231 15G-1 0.03310 0.00000 0.01073 0.01932 -0.01128
|
|
232 15G+2 0.03489 0.00000 0.00611 0.01519 0.01100
|
|
233 15G-2 0.00000 0.00280 0.00000 0.00000 0.00000
|
|
234 15G+3 0.00000 0.01949 0.00000 0.00000 0.00000
|
|
235 15G-3 0.00307 0.00000 0.00999 -0.00075 -0.02121
|
|
236 15G+4 0.01633 0.00000 0.01608 0.00432 -0.01581
|
|
237 15G-4 0.00000 -0.01629 0.00000 0.00000 0.00000
|
|
238 4 H 1S 0.01928 0.00000 0.03518 0.02151 0.05559
|
|
239 2S -0.42231 0.00000 -1.06295 -0.44512 -1.71986
|
|
240 3S -2.48995 0.00000 5.46431 0.88459 8.28683
|
|
241 4S -2.56682 0.00000 4.35855 1.23621 8.26503
|
|
242 5S 0.34060 0.00000 0.16851 0.62048 -0.17182
|
|
243 6PX 0.00000 0.01316 0.00000 0.00000 0.00000
|
|
244 6PY -0.00681 0.00000 0.01740 0.01772 0.05739
|
|
245 6PZ -0.00799 0.00000 0.04173 0.03254 0.02309
|
|
246 7PX 0.00000 -0.06010 0.00000 0.00000 0.00000
|
|
247 7PY 0.06935 0.00000 -0.20735 -0.12697 -0.48307
|
|
248 7PZ 0.17409 0.00000 -0.34483 -0.23887 -0.24800
|
|
249 8PX 0.00000 -0.76935 0.00000 0.00000 0.00000
|
|
250 8PY 0.28757 0.00000 2.37684 0.15767 3.91644
|
|
251 8PZ -3.47288 0.00000 1.98716 1.10732 2.68190
|
|
252 9PX 0.00000 -0.78214 0.00000 0.00000 0.00000
|
|
253 9PY 0.66005 0.00000 2.63620 0.37803 4.20035
|
|
254 9PZ -2.51555 0.00000 0.70804 0.75928 2.84153
|
|
255 10D 0 0.04410 0.00000 0.02470 0.02082 -0.05400
|
|
256 10D+1 0.00000 -0.00515 0.00000 0.00000 0.00000
|
|
257 10D-1 0.02793 0.00000 -0.01946 0.04440 -0.01645
|
|
258 10D+2 -0.00399 0.00000 -0.01178 0.02047 -0.00869
|
|
259 10D-2 0.00000 0.02653 0.00000 0.00000 0.00000
|
|
260 11D 0 -0.33494 0.00000 -0.12289 -0.13332 0.40494
|
|
261 11D+1 0.00000 0.02545 0.00000 0.00000 0.00000
|
|
262 11D-1 -0.37184 0.00000 0.15046 -0.34938 0.02366
|
|
263 11D+2 0.10413 0.00000 0.08158 -0.07287 0.18572
|
|
264 11D-2 0.00000 -0.16894 0.00000 0.00000 0.00000
|
|
265 12D 0 -2.41971 0.00000 -0.17688 0.50824 -0.47615
|
|
266 12D+1 0.00000 -0.48242 0.00000 0.00000 0.00000
|
|
267 12D-1 -1.14613 0.00000 0.76556 0.72108 2.30473
|
|
268 12D+2 -1.10718 0.00000 -1.05196 0.13631 -1.40673
|
|
269 12D-2 0.00000 -0.87867 0.00000 0.00000 0.00000
|
|
270 13F 0 0.04770 0.00000 -0.02825 -0.00334 0.04761
|
|
271 13F+1 0.00000 0.02426 0.00000 0.00000 0.00000
|
|
272 13F-1 0.01979 0.00000 0.02841 0.03158 0.01406
|
|
273 13F+2 -0.00276 0.00000 -0.02409 -0.02286 0.01341
|
|
274 13F-2 0.00000 0.00399 0.00000 0.00000 0.00000
|
|
275 13F+3 0.00000 -0.02878 0.00000 0.00000 0.00000
|
|
276 13F-3 0.02462 0.00000 -0.00728 -0.00108 -0.03486
|
|
277 14F 0 -0.56362 0.00000 0.15435 0.13215 -0.60890
|
|
278 14F+1 0.00000 -0.18878 0.00000 0.00000 0.00000
|
|
279 14F-1 -1.00063 0.00000 -0.24781 -0.08758 0.09814
|
|
280 14F+2 0.25522 0.00000 -0.01423 0.20029 -0.43413
|
|
281 14F-2 0.00000 -0.22442 0.00000 0.00000 0.00000
|
|
282 14F+3 0.00000 0.48891 0.00000 0.00000 0.00000
|
|
283 14F-3 -0.37607 0.00000 -0.11930 0.06452 0.19897
|
|
284 15G 0 0.02009 0.00000 0.00785 -0.00761 -0.01176
|
|
285 15G+1 0.00000 0.00397 0.00000 0.00000 0.00000
|
|
286 15G-1 -0.03310 0.00000 -0.01073 0.01932 -0.01128
|
|
287 15G+2 0.03489 0.00000 0.00611 -0.01519 -0.01100
|
|
288 15G-2 0.00000 -0.00280 0.00000 0.00000 0.00000
|
|
289 15G+3 0.00000 0.01949 0.00000 0.00000 0.00000
|
|
290 15G-3 -0.00307 0.00000 -0.00999 -0.00075 -0.02121
|
|
291 15G+4 0.01633 0.00000 0.01608 -0.00432 0.01581
|
|
292 15G-4 0.00000 0.01629 0.00000 0.00000 0.00000
|
|
116 117 118 119 120
|
|
(A2)--V (A1)--V (A1)--V (B1)--V (B2)--V
|
|
Eigenvalues -- 4.90766 4.91516 5.05826 5.05930 5.06919
|
|
1 1 O 1S 0.00000 0.02284 0.00929 0.00000 0.00000
|
|
2 2S 0.00000 -0.01143 -0.02550 0.00000 0.00000
|
|
3 3S 0.00000 0.17928 0.00027 0.00000 0.00000
|
|
4 4S 0.00000 -0.65417 -0.52290 0.00000 0.00000
|
|
5 5S 0.00000 -2.42919 1.97355 0.00000 0.00000
|
|
6 6S 0.00000 -1.53347 3.15772 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 -0.01384 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 -0.02929
|
|
9 7PZ 0.00000 0.02837 -0.01267 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 -0.02207 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 -0.07242
|
|
12 8PZ 0.00000 -0.02379 0.03656 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 -0.08001 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 -0.53202
|
|
15 9PZ 0.00000 1.15097 -0.64404 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 -2.15950 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 1.92363
|
|
18 10PZ 0.00000 -0.74090 -2.19905 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 -0.22319 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 -0.07613
|
|
21 11PZ 0.00000 0.13630 -0.24560 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00888 0.01025 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00346 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 -0.00570
|
|
25 12D+2 0.00000 0.00519 -0.00201 0.00000 0.00000
|
|
26 12D-2 0.00710 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00796 -0.05099 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 -0.04095 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 -0.03535
|
|
30 13D+2 0.00000 -0.01005 -0.01360 0.00000 0.00000
|
|
31 13D-2 -0.04082 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 -0.17519 0.60617 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.42312 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00022
|
|
35 14D+2 0.00000 0.20269 -0.06252 0.00000 0.00000
|
|
36 14D-2 0.19117 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 1.04878 0.23157 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 1.36350 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 -1.37703
|
|
40 15D+2 0.00000 -0.03069 -0.41894 0.00000 0.00000
|
|
41 15D-2 -0.66840 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 -0.01583 0.00177 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.03151 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00783
|
|
45 16F+2 0.00000 0.00204 0.00956 0.00000 0.00000
|
|
46 16F-2 0.00821 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00971 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 -0.00592
|
|
49 17F 0 0.00000 0.11878 -0.00077 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 -0.21633 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 -0.06016
|
|
52 17F+2 0.00000 -0.01396 -0.05579 0.00000 0.00000
|
|
53 17F-2 -0.02531 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 -0.06472 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.03571
|
|
56 18F 0 0.00000 -0.53733 0.07126 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 -0.43361 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.76546
|
|
59 18F+2 0.00000 -0.15924 0.35959 0.00000 0.00000
|
|
60 18F-2 0.41260 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.09932 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 -0.20093
|
|
63 19G 0 0.00000 0.00107 0.00236 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 -0.01823 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00900
|
|
66 19G+2 0.00000 -0.00408 -0.00144 0.00000 0.00000
|
|
67 19G-2 -0.01143 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 -0.01042 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.01491
|
|
70 19G+4 0.00000 -0.01964 -0.00584 0.00000 0.00000
|
|
71 19G-4 0.00270 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 -0.05238 -0.00074 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.25266 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 -0.11163
|
|
75 20G+2 0.00000 0.03558 0.01599 0.00000 0.00000
|
|
76 20G-2 0.09147 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.08969 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 -0.11908
|
|
79 20G+4 0.00000 0.14317 0.03892 0.00000 0.00000
|
|
80 20G-4 -0.02507 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00273 -0.00035 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 -0.01133 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.02896
|
|
84 21H+2 0.00000 0.00420 0.00715 0.00000 0.00000
|
|
85 21H-2 0.00642 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00119 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 -0.00625
|
|
88 21H+4 0.00000 -0.00424 -0.00126 0.00000 0.00000
|
|
89 21H-4 0.00009 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 -0.00040 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00008
|
|
92 2 C 1S 0.00000 -0.02249 0.00280 0.00000 0.00000
|
|
93 2S 0.00000 -0.11421 -0.16360 0.00000 0.00000
|
|
94 3S 0.00000 -0.98967 -1.16775 0.00000 0.00000
|
|
95 4S 0.00000 1.72004 6.10151 0.00000 0.00000
|
|
96 5S 0.00000 8.58647 -0.09378 0.00000 0.00000
|
|
97 6S 0.00000 2.58716 -0.03952 0.00000 0.00000
|
|
98 7PX 0.00000 0.00000 0.00000 0.08343 0.00000
|
|
99 7PY 0.00000 0.00000 0.00000 0.00000 -0.00011
|
|
100 7PZ 0.00000 -0.07084 -0.01173 0.00000 0.00000
|
|
101 8PX 0.00000 0.00000 0.00000 -0.06887 0.00000
|
|
102 8PY 0.00000 0.00000 0.00000 0.00000 -0.18677
|
|
103 8PZ 0.00000 -0.72053 -0.37890 0.00000 0.00000
|
|
104 9PX 0.00000 0.00000 0.00000 2.75442 0.00000
|
|
105 9PY 0.00000 0.00000 0.00000 0.00000 11.76839
|
|
106 9PZ 0.00000 -5.48552 -4.03616 0.00000 0.00000
|
|
107 10PX 0.00000 0.00000 0.00000 0.98298 0.00000
|
|
108 10PY 0.00000 0.00000 0.00000 0.00000 4.29639
|
|
109 10PZ 0.00000 0.82592 -0.89517 0.00000 0.00000
|
|
110 11PX 0.00000 0.00000 0.00000 0.14736 0.00000
|
|
111 11PY 0.00000 0.00000 0.00000 0.00000 0.68819
|
|
112 11PZ 0.00000 -0.32749 -0.25305 0.00000 0.00000
|
|
113 12D 0 0.00000 0.00956 0.03297 0.00000 0.00000
|
|
114 12D+1 0.00000 0.00000 0.00000 0.08004 0.00000
|
|
115 12D-1 0.00000 0.00000 0.00000 0.00000 0.05329
|
|
116 12D+2 0.00000 0.01720 0.07464 0.00000 0.00000
|
|
117 12D-2 0.01235 0.00000 0.00000 0.00000 0.00000
|
|
118 13D 0 0.00000 -0.31394 -0.36472 0.00000 0.00000
|
|
119 13D+1 0.00000 0.00000 0.00000 -1.18734 0.00000
|
|
120 13D-1 0.00000 0.00000 0.00000 0.00000 -0.39456
|
|
121 13D+2 0.00000 -0.02964 -0.94064 0.00000 0.00000
|
|
122 13D-2 -0.19274 0.00000 0.00000 0.00000 0.00000
|
|
123 14D 0 0.00000 3.96619 -1.42842 0.00000 0.00000
|
|
124 14D+1 0.00000 0.00000 0.00000 2.00706 0.00000
|
|
125 14D-1 0.00000 0.00000 0.00000 0.00000 -4.59861
|
|
126 14D+2 0.00000 -1.29454 0.40267 0.00000 0.00000
|
|
127 14D-2 1.77202 0.00000 0.00000 0.00000 0.00000
|
|
128 15D 0 0.00000 2.25271 -1.19803 0.00000 0.00000
|
|
129 15D+1 0.00000 0.00000 0.00000 0.45234 0.00000
|
|
130 15D-1 0.00000 0.00000 0.00000 0.00000 -1.16800
|
|
131 15D+2 0.00000 0.44655 -0.07367 0.00000 0.00000
|
|
132 15D-2 0.41479 0.00000 0.00000 0.00000 0.00000
|
|
133 16F 0 0.00000 0.03201 0.08086 0.00000 0.00000
|
|
134 16F+1 0.00000 0.00000 0.00000 -0.02784 0.00000
|
|
135 16F-1 0.00000 0.00000 0.00000 0.00000 0.15337
|
|
136 16F+2 0.00000 -0.01890 0.06231 0.00000 0.00000
|
|
137 16F-2 -0.01246 0.00000 0.00000 0.00000 0.00000
|
|
138 16F+3 0.00000 0.00000 0.00000 0.02283 0.00000
|
|
139 16F-3 0.00000 0.00000 0.00000 0.00000 0.10338
|
|
140 17F 0 0.00000 0.18380 -0.36673 0.00000 0.00000
|
|
141 17F+1 0.00000 0.00000 0.00000 0.25078 0.00000
|
|
142 17F-1 0.00000 0.00000 0.00000 0.00000 -1.57931
|
|
143 17F+2 0.00000 1.01716 0.26955 0.00000 0.00000
|
|
144 17F-2 0.06317 0.00000 0.00000 0.00000 0.00000
|
|
145 17F+3 0.00000 0.00000 0.00000 -0.40885 0.00000
|
|
146 17F-3 0.00000 0.00000 0.00000 0.00000 -1.77673
|
|
147 18F 0 0.00000 0.33736 1.23515 0.00000 0.00000
|
|
148 18F+1 0.00000 0.00000 0.00000 0.51756 0.00000
|
|
149 18F-1 0.00000 0.00000 0.00000 0.00000 -0.85636
|
|
150 18F+2 0.00000 0.39643 0.57785 0.00000 0.00000
|
|
151 18F-2 0.85934 0.00000 0.00000 0.00000 0.00000
|
|
152 18F+3 0.00000 0.00000 0.00000 0.09138 0.00000
|
|
153 18F-3 0.00000 0.00000 0.00000 0.00000 -0.64473
|
|
154 19G 0 0.00000 -0.03132 0.00183 0.00000 0.00000
|
|
155 19G+1 0.00000 0.00000 0.00000 0.05399 0.00000
|
|
156 19G-1 0.00000 0.00000 0.00000 0.00000 -0.01372
|
|
157 19G+2 0.00000 -0.02494 0.01070 0.00000 0.00000
|
|
158 19G-2 0.02937 0.00000 0.00000 0.00000 0.00000
|
|
159 19G+3 0.00000 0.00000 0.00000 0.08184 0.00000
|
|
160 19G-3 0.00000 0.00000 0.00000 0.00000 -0.01106
|
|
161 19G+4 0.00000 -0.06334 -0.00066 0.00000 0.00000
|
|
162 19G-4 0.03048 0.00000 0.00000 0.00000 0.00000
|
|
163 20G 0 0.00000 -0.01998 -0.48097 0.00000 0.00000
|
|
164 20G+1 0.00000 0.00000 0.00000 0.27216 0.00000
|
|
165 20G-1 0.00000 0.00000 0.00000 0.00000 1.61058
|
|
166 20G+2 0.00000 -0.89150 -0.08925 0.00000 0.00000
|
|
167 20G-2 -0.71098 0.00000 0.00000 0.00000 0.00000
|
|
168 20G+3 0.00000 0.00000 0.00000 -0.52274 0.00000
|
|
169 20G-3 0.00000 0.00000 0.00000 0.00000 1.07537
|
|
170 20G+4 0.00000 0.80899 -0.37913 0.00000 0.00000
|
|
171 20G-4 -0.93223 0.00000 0.00000 0.00000 0.00000
|
|
172 21H 0 0.00000 0.10856 -0.00177 0.00000 0.00000
|
|
173 21H+1 0.00000 0.00000 0.00000 0.10340 0.00000
|
|
174 21H-1 0.00000 0.00000 0.00000 0.00000 -0.08700
|
|
175 21H+2 0.00000 0.09422 0.03782 0.00000 0.00000
|
|
176 21H-2 0.10074 0.00000 0.00000 0.00000 0.00000
|
|
177 21H+3 0.00000 0.00000 0.00000 0.03684 0.00000
|
|
178 21H-3 0.00000 0.00000 0.00000 0.00000 0.04893
|
|
179 21H+4 0.00000 -0.02772 0.11394 0.00000 0.00000
|
|
180 21H-4 0.07560 0.00000 0.00000 0.00000 0.00000
|
|
181 21H+5 0.00000 0.00000 0.00000 0.02406 0.00000
|
|
182 21H-5 0.00000 0.00000 0.00000 0.00000 0.02268
|
|
183 3 H 1S 0.00000 0.00145 -0.03811 0.00000 0.00140
|
|
184 2S 0.00000 -0.12132 0.69437 0.00000 -0.10796
|
|
185 3S 0.00000 -3.62346 -2.56863 0.00000 -7.53166
|
|
186 4S 0.00000 -1.73181 -1.67299 0.00000 -5.20368
|
|
187 5S 0.00000 -0.30844 -0.13735 0.00000 -0.26193
|
|
188 6PX -0.00562 0.00000 0.00000 0.03881 0.00000
|
|
189 6PY 0.00000 0.00054 0.02663 0.00000 0.00068
|
|
190 6PZ 0.00000 0.00195 -0.02136 0.00000 -0.01925
|
|
191 7PX 0.06023 0.00000 0.00000 -0.28476 0.00000
|
|
192 7PY 0.00000 -0.09058 -0.25641 0.00000 -0.03207
|
|
193 7PZ 0.00000 0.00377 0.14816 0.00000 0.26088
|
|
194 8PX -0.39317 0.00000 0.00000 0.35515 0.00000
|
|
195 8PY 0.00000 2.76241 1.50361 0.00000 2.75191
|
|
196 8PZ 0.00000 -0.24439 -0.77738 0.00000 -4.17716
|
|
197 9PX -0.24424 0.00000 0.00000 -0.67210 0.00000
|
|
198 9PY 0.00000 2.08609 1.11441 0.00000 1.96868
|
|
199 9PZ 0.00000 0.61896 -1.59815 0.00000 -2.72185
|
|
200 10D 0 0.00000 -0.01468 0.03683 0.00000 0.00835
|
|
201 10D+1 -0.06901 0.00000 0.00000 -0.04383 0.00000
|
|
202 10D-1 0.00000 -0.03356 0.07714 0.00000 -0.02435
|
|
203 10D+2 0.00000 -0.02455 -0.08375 0.00000 -0.02650
|
|
204 10D-2 -0.06128 0.00000 0.00000 0.00913 0.00000
|
|
205 11D 0 0.00000 0.10442 -0.17406 0.00000 -0.06589
|
|
206 11D+1 0.41408 0.00000 0.00000 0.32963 0.00000
|
|
207 11D-1 0.00000 0.27555 -0.73017 0.00000 0.27302
|
|
208 11D+2 0.00000 0.17754 0.42136 0.00000 0.22614
|
|
209 11D-2 0.41936 0.00000 0.00000 -0.13662 0.00000
|
|
210 12D 0 0.00000 0.96031 0.56227 0.00000 -1.26928
|
|
211 12D+1 -1.32518 0.00000 0.00000 -0.75403 0.00000
|
|
212 12D-1 0.00000 0.04123 2.33461 0.00000 2.72164
|
|
213 12D+2 0.00000 1.90567 0.27915 0.00000 0.07183
|
|
214 12D-2 -0.40742 0.00000 0.00000 0.56560 0.00000
|
|
215 13F 0 0.00000 0.01170 -0.06513 0.00000 -0.03868
|
|
216 13F+1 0.09485 0.00000 0.00000 0.02852 0.00000
|
|
217 13F-1 0.00000 0.02966 -0.05274 0.00000 -0.04369
|
|
218 13F+2 0.00000 -0.05214 -0.06397 0.00000 -0.04428
|
|
219 13F-2 -0.02673 0.00000 0.00000 -0.07673 0.00000
|
|
220 13F+3 0.04683 0.00000 0.00000 -0.06031 0.00000
|
|
221 13F-3 0.00000 0.07592 -0.01115 0.00000 -0.00025
|
|
222 14F 0 0.00000 0.02441 0.80600 0.00000 0.47418
|
|
223 14F+1 -1.03167 0.00000 0.00000 -0.32356 0.00000
|
|
224 14F-1 0.00000 -0.52194 0.34938 0.00000 1.14788
|
|
225 14F+2 0.00000 0.68397 0.73849 0.00000 0.81873
|
|
226 14F-2 0.47959 0.00000 0.00000 0.70914 0.00000
|
|
227 14F+3 -0.41593 0.00000 0.00000 0.46944 0.00000
|
|
228 14F-3 0.00000 -1.06712 -0.01261 0.00000 0.16956
|
|
229 15G 0 0.00000 -0.00803 0.01300 0.00000 0.03123
|
|
230 15G+1 -0.00406 0.00000 0.00000 -0.00366 0.00000
|
|
231 15G-1 0.00000 -0.01250 -0.02364 0.00000 0.01487
|
|
232 15G+2 0.00000 -0.01167 0.01180 0.00000 0.04282
|
|
233 15G-2 0.02532 0.00000 0.00000 0.01584 0.00000
|
|
234 15G+3 0.01055 0.00000 0.00000 0.00792 0.00000
|
|
235 15G-3 0.00000 -0.02231 -0.02382 0.00000 -0.00788
|
|
236 15G+4 0.00000 -0.02648 -0.00205 0.00000 0.00931
|
|
237 15G-4 0.00923 0.00000 0.00000 -0.00169 0.00000
|
|
238 4 H 1S 0.00000 0.00145 -0.03811 0.00000 -0.00140
|
|
239 2S 0.00000 -0.12132 0.69437 0.00000 0.10796
|
|
240 3S 0.00000 -3.62346 -2.56863 0.00000 7.53166
|
|
241 4S 0.00000 -1.73181 -1.67299 0.00000 5.20368
|
|
242 5S 0.00000 -0.30844 -0.13735 0.00000 0.26193
|
|
243 6PX 0.00562 0.00000 0.00000 0.03881 0.00000
|
|
244 6PY 0.00000 -0.00054 -0.02663 0.00000 0.00068
|
|
245 6PZ 0.00000 0.00195 -0.02136 0.00000 0.01925
|
|
246 7PX -0.06023 0.00000 0.00000 -0.28476 0.00000
|
|
247 7PY 0.00000 0.09058 0.25641 0.00000 -0.03207
|
|
248 7PZ 0.00000 0.00377 0.14816 0.00000 -0.26088
|
|
249 8PX 0.39317 0.00000 0.00000 0.35515 0.00000
|
|
250 8PY 0.00000 -2.76241 -1.50361 0.00000 2.75191
|
|
251 8PZ 0.00000 -0.24439 -0.77738 0.00000 4.17716
|
|
252 9PX 0.24424 0.00000 0.00000 -0.67210 0.00000
|
|
253 9PY 0.00000 -2.08609 -1.11441 0.00000 1.96868
|
|
254 9PZ 0.00000 0.61896 -1.59815 0.00000 2.72185
|
|
255 10D 0 0.00000 -0.01468 0.03683 0.00000 -0.00835
|
|
256 10D+1 0.06901 0.00000 0.00000 -0.04383 0.00000
|
|
257 10D-1 0.00000 0.03356 -0.07714 0.00000 -0.02435
|
|
258 10D+2 0.00000 -0.02455 -0.08375 0.00000 0.02650
|
|
259 10D-2 -0.06128 0.00000 0.00000 -0.00913 0.00000
|
|
260 11D 0 0.00000 0.10442 -0.17406 0.00000 0.06589
|
|
261 11D+1 -0.41408 0.00000 0.00000 0.32963 0.00000
|
|
262 11D-1 0.00000 -0.27555 0.73017 0.00000 0.27302
|
|
263 11D+2 0.00000 0.17754 0.42136 0.00000 -0.22614
|
|
264 11D-2 0.41936 0.00000 0.00000 0.13662 0.00000
|
|
265 12D 0 0.00000 0.96031 0.56227 0.00000 1.26928
|
|
266 12D+1 1.32518 0.00000 0.00000 -0.75403 0.00000
|
|
267 12D-1 0.00000 -0.04123 -2.33461 0.00000 2.72164
|
|
268 12D+2 0.00000 1.90567 0.27915 0.00000 -0.07183
|
|
269 12D-2 -0.40742 0.00000 0.00000 -0.56560 0.00000
|
|
270 13F 0 0.00000 0.01170 -0.06513 0.00000 0.03868
|
|
271 13F+1 -0.09485 0.00000 0.00000 0.02852 0.00000
|
|
272 13F-1 0.00000 -0.02966 0.05274 0.00000 -0.04369
|
|
273 13F+2 0.00000 -0.05214 -0.06397 0.00000 0.04428
|
|
274 13F-2 -0.02673 0.00000 0.00000 0.07673 0.00000
|
|
275 13F+3 -0.04683 0.00000 0.00000 -0.06031 0.00000
|
|
276 13F-3 0.00000 -0.07592 0.01115 0.00000 -0.00025
|
|
277 14F 0 0.00000 0.02441 0.80600 0.00000 -0.47418
|
|
278 14F+1 1.03167 0.00000 0.00000 -0.32356 0.00000
|
|
279 14F-1 0.00000 0.52194 -0.34938 0.00000 1.14788
|
|
280 14F+2 0.00000 0.68397 0.73849 0.00000 -0.81873
|
|
281 14F-2 0.47959 0.00000 0.00000 -0.70914 0.00000
|
|
282 14F+3 0.41593 0.00000 0.00000 0.46944 0.00000
|
|
283 14F-3 0.00000 1.06712 0.01261 0.00000 0.16956
|
|
284 15G 0 0.00000 -0.00803 0.01300 0.00000 -0.03123
|
|
285 15G+1 0.00406 0.00000 0.00000 -0.00366 0.00000
|
|
286 15G-1 0.00000 0.01250 0.02364 0.00000 0.01487
|
|
287 15G+2 0.00000 -0.01167 0.01180 0.00000 -0.04282
|
|
288 15G-2 0.02532 0.00000 0.00000 -0.01584 0.00000
|
|
289 15G+3 -0.01055 0.00000 0.00000 0.00792 0.00000
|
|
290 15G-3 0.00000 0.02231 0.02382 0.00000 -0.00788
|
|
291 15G+4 0.00000 -0.02648 -0.00205 0.00000 -0.00931
|
|
292 15G-4 0.00923 0.00000 0.00000 0.00169 0.00000
|
|
121 122 123 124 125
|
|
(B2)--V (B1)--V (A2)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 5.13332 5.22781 5.23920 5.25510 5.30192
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00990
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.02227
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|
3 3S 0.00000 0.00000 0.00000 0.00000 0.21219
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.60257
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -4.33039
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 3.41103
|
|
7 7PX 0.00000 0.01141 0.00000 0.00000 0.00000
|
|
8 7PY -0.01603 0.00000 0.00000 -0.00909 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.08395
|
|
10 8PX 0.00000 0.02979 0.00000 0.00000 0.00000
|
|
11 8PY -0.29524 0.00000 0.00000 -0.20232 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.69542
|
|
13 9PX 0.00000 0.12620 0.00000 0.00000 0.00000
|
|
14 9PY 1.15679 0.00000 0.00000 0.45745 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 2.27018
|
|
16 10PX 0.00000 -1.06542 0.00000 0.00000 0.00000
|
|
17 10PY -5.21898 0.00000 0.00000 -2.16188 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 -2.68026
|
|
19 11PX 0.00000 -0.00452 0.00000 0.00000 0.00000
|
|
20 11PY -0.72288 0.00000 0.00000 -0.15598 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.49232
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.03365
|
|
23 12D+1 0.00000 -0.00290 0.00000 0.00000 0.00000
|
|
24 12D-1 0.01164 0.00000 0.00000 -0.00104 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 -0.00154
|
|
26 12D-2 0.00000 0.00000 0.00304 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 -0.13969
|
|
28 13D+1 0.00000 0.02906 0.00000 0.00000 0.00000
|
|
29 13D-1 -0.00244 0.00000 0.00000 0.03839 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 -0.02846
|
|
31 13D-2 0.00000 0.00000 -0.00699 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.32237
|
|
33 14D+1 0.00000 -0.14382 0.00000 0.00000 0.00000
|
|
34 14D-1 0.26211 0.00000 0.00000 -0.17177 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 -0.07728
|
|
36 14D-2 0.00000 0.00000 0.13810 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 1.33228
|
|
38 15D+1 0.00000 0.50713 0.00000 0.00000 0.00000
|
|
39 15D-1 2.67612 0.00000 0.00000 0.62614 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 -0.49056
|
|
41 15D-2 0.00000 0.00000 -0.14581 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00528
|
|
43 16F+1 0.00000 0.00312 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00118 0.00000 0.00000 -0.01746 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00508
|
|
46 16F-2 0.00000 0.00000 0.00820 0.00000 0.00000
|
|
47 16F+3 0.00000 -0.00081 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00333 0.00000 0.00000 0.00526 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.05308
|
|
50 17F+1 0.00000 -0.02488 0.00000 0.00000 0.00000
|
|
51 17F-1 -0.00514 0.00000 0.00000 0.10488 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 -0.02821
|
|
53 17F-2 0.00000 0.00000 -0.04156 0.00000 0.00000
|
|
54 17F+3 0.00000 -0.00498 0.00000 0.00000 0.00000
|
|
55 17F-3 -0.02442 0.00000 0.00000 -0.03962 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 -0.63771
|
|
57 18F+1 0.00000 -0.03690 0.00000 0.00000 0.00000
|
|
58 18F-1 -0.87046 0.00000 0.00000 0.21068 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.28944
|
|
60 18F-2 0.00000 0.00000 -0.07810 0.00000 0.00000
|
|
61 18F+3 0.00000 -0.11800 0.00000 0.00000 0.00000
|
|
62 18F-3 -0.02167 0.00000 0.00000 0.07086 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 -0.01754
|
|
64 19G+1 0.00000 -0.00615 0.00000 0.00000 0.00000
|
|
65 19G-1 -0.01296 0.00000 0.00000 0.00173 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 -0.00214
|
|
67 19G-2 0.00000 0.00000 -0.00881 0.00000 0.00000
|
|
68 19G+3 0.00000 0.01042 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00383 0.00000 0.00000 -0.00172 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 -0.00689
|
|
71 19G-4 0.00000 0.00000 -0.02688 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.11896
|
|
73 20G+1 0.00000 0.04820 0.00000 0.00000 0.00000
|
|
74 20G-1 0.17984 0.00000 0.00000 -0.10668 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.04018
|
|
76 20G-2 0.00000 0.00000 0.09951 0.00000 0.00000
|
|
77 20G+3 0.00000 -0.08207 0.00000 0.00000 0.00000
|
|
78 20G-3 -0.02034 0.00000 0.00000 0.02234 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.05096
|
|
80 20G-4 0.00000 0.00000 0.20232 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 -0.01468
|
|
82 21H+1 0.00000 -0.00136 0.00000 0.00000 0.00000
|
|
83 21H-1 -0.02681 0.00000 0.00000 0.01792 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 -0.00015
|
|
85 21H-2 0.00000 0.00000 -0.01513 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00440 0.00000 0.00000 0.00000
|
|
87 21H-3 -0.00158 0.00000 0.00000 0.00381 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 -0.00147
|
|
89 21H-4 0.00000 0.00000 -0.00543 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00087 0.00000 0.00000 0.00000
|
|
91 21H-5 -0.00101 0.00000 0.00000 -0.00018 0.00000
|
|
92 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.04344
|
|
93 2S 0.00000 0.00000 0.00000 0.00000 0.16808
|
|
94 3S 0.00000 0.00000 0.00000 0.00000 0.70041
|
|
95 4S 0.00000 0.00000 0.00000 0.00000 -9.83918
|
|
96 5S 0.00000 0.00000 0.00000 0.00000 23.20920
|
|
97 6S 0.00000 0.00000 0.00000 0.00000 0.26883
|
|
98 7PX 0.00000 0.02049 0.00000 0.00000 0.00000
|
|
99 7PY -0.04398 0.00000 0.00000 -0.04034 0.00000
|
|
100 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00881
|
|
101 8PX 0.00000 0.05011 0.00000 0.00000 0.00000
|
|
102 8PY 0.08765 0.00000 0.00000 -1.69252 0.00000
|
|
103 8PZ 0.00000 0.00000 0.00000 0.00000 0.92401
|
|
104 9PX 0.00000 0.33592 0.00000 0.00000 0.00000
|
|
105 9PY 5.74341 0.00000 0.00000 6.08595 0.00000
|
|
106 9PZ 0.00000 0.00000 0.00000 0.00000 -7.91866
|
|
107 10PX 0.00000 0.46651 0.00000 0.00000 0.00000
|
|
108 10PY 4.10464 0.00000 0.00000 3.41171 0.00000
|
|
109 10PZ 0.00000 0.00000 0.00000 0.00000 -3.71060
|
|
110 11PX 0.00000 -0.01755 0.00000 0.00000 0.00000
|
|
111 11PY 0.21017 0.00000 0.00000 -0.34565 0.00000
|
|
112 11PZ 0.00000 0.00000 0.00000 0.00000 -0.07086
|
|
113 12D 0 0.00000 0.00000 0.00000 0.00000 0.03259
|
|
114 12D+1 0.00000 0.01058 0.00000 0.00000 0.00000
|
|
115 12D-1 0.03735 0.00000 0.00000 -0.05086 0.00000
|
|
116 12D+2 0.00000 0.00000 0.00000 0.00000 -0.03025
|
|
117 12D-2 0.00000 0.00000 -0.12011 0.00000 0.00000
|
|
118 13D 0 0.00000 0.00000 0.00000 0.00000 -0.78551
|
|
119 13D+1 0.00000 -0.23603 0.00000 0.00000 0.00000
|
|
120 13D-1 -0.73776 0.00000 0.00000 0.54667 0.00000
|
|
121 13D+2 0.00000 0.00000 0.00000 0.00000 1.06938
|
|
122 13D-2 0.00000 0.00000 1.38711 0.00000 0.00000
|
|
123 14D 0 0.00000 0.00000 0.00000 0.00000 1.74609
|
|
124 14D+1 0.00000 -0.49593 0.00000 0.00000 0.00000
|
|
125 14D-1 2.17163 0.00000 0.00000 -1.61570 0.00000
|
|
126 14D+2 0.00000 0.00000 0.00000 0.00000 -5.62015
|
|
127 14D-2 0.00000 0.00000 -0.89073 0.00000 0.00000
|
|
128 15D 0 0.00000 0.00000 0.00000 0.00000 0.42412
|
|
129 15D+1 0.00000 0.03238 0.00000 0.00000 0.00000
|
|
130 15D-1 2.72364 0.00000 0.00000 0.88618 0.00000
|
|
131 15D+2 0.00000 0.00000 0.00000 0.00000 -1.61333
|
|
132 15D-2 0.00000 0.00000 0.38944 0.00000 0.00000
|
|
133 16F 0 0.00000 0.00000 0.00000 0.00000 -0.14674
|
|
134 16F+1 0.00000 -0.04398 0.00000 0.00000 0.00000
|
|
135 16F-1 -0.02312 0.00000 0.00000 0.13016 0.00000
|
|
136 16F+2 0.00000 0.00000 0.00000 0.00000 -0.17070
|
|
137 16F-2 0.00000 0.00000 -0.01072 0.00000 0.00000
|
|
138 16F+3 0.00000 -0.03990 0.00000 0.00000 0.00000
|
|
139 16F-3 0.06740 0.00000 0.00000 0.04905 0.00000
|
|
140 17F 0 0.00000 0.00000 0.00000 0.00000 0.93861
|
|
141 17F+1 0.00000 0.26587 0.00000 0.00000 0.00000
|
|
142 17F-1 0.28003 0.00000 0.00000 -1.68386 0.00000
|
|
143 17F+2 0.00000 0.00000 0.00000 0.00000 1.66178
|
|
144 17F-2 0.00000 0.00000 -0.17738 0.00000 0.00000
|
|
145 17F+3 0.00000 0.26775 0.00000 0.00000 0.00000
|
|
146 17F-3 -0.92275 0.00000 0.00000 -0.34459 0.00000
|
|
147 18F 0 0.00000 0.00000 0.00000 0.00000 3.85850
|
|
148 18F+1 0.00000 1.52860 0.00000 0.00000 0.00000
|
|
149 18F-1 1.49670 0.00000 0.00000 1.56852 0.00000
|
|
150 18F+2 0.00000 0.00000 0.00000 0.00000 3.46103
|
|
151 18F-2 0.00000 0.00000 0.54857 0.00000 0.00000
|
|
152 18F+3 0.00000 1.02238 0.00000 0.00000 0.00000
|
|
153 18F-3 -0.57488 0.00000 0.00000 -0.37545 0.00000
|
|
154 19G 0 0.00000 0.00000 0.00000 0.00000 0.00961
|
|
155 19G+1 0.00000 0.03248 0.00000 0.00000 0.00000
|
|
156 19G-1 0.10419 0.00000 0.00000 0.01684 0.00000
|
|
157 19G+2 0.00000 0.00000 0.00000 0.00000 -0.05655
|
|
158 19G-2 0.00000 0.00000 0.02981 0.00000 0.00000
|
|
159 19G+3 0.00000 0.02200 0.00000 0.00000 0.00000
|
|
160 19G-3 -0.01464 0.00000 0.00000 0.05963 0.00000
|
|
161 19G+4 0.00000 0.00000 0.00000 0.00000 0.01943
|
|
162 19G-4 0.00000 0.00000 -0.07477 0.00000 0.00000
|
|
163 20G 0 0.00000 0.00000 0.00000 0.00000 -0.68235
|
|
164 20G+1 0.00000 -0.52850 0.00000 0.00000 0.00000
|
|
165 20G-1 -0.94738 0.00000 0.00000 0.48444 0.00000
|
|
166 20G+2 0.00000 0.00000 0.00000 0.00000 -0.54689
|
|
167 20G-2 0.00000 0.00000 -0.27185 0.00000 0.00000
|
|
168 20G+3 0.00000 -0.11754 0.00000 0.00000 0.00000
|
|
169 20G-3 0.24677 0.00000 0.00000 -0.31658 0.00000
|
|
170 20G+4 0.00000 0.00000 0.00000 0.00000 0.22430
|
|
171 20G-4 0.00000 0.00000 0.61076 0.00000 0.00000
|
|
172 21H 0 0.00000 0.00000 0.00000 0.00000 0.09145
|
|
173 21H+1 0.00000 -0.02998 0.00000 0.00000 0.00000
|
|
174 21H-1 0.19058 0.00000 0.00000 -0.11254 0.00000
|
|
175 21H+2 0.00000 0.00000 0.00000 0.00000 -0.03297
|
|
176 21H-2 0.00000 0.00000 -0.04609 0.00000 0.00000
|
|
177 21H+3 0.00000 -0.10517 0.00000 0.00000 0.00000
|
|
178 21H-3 0.03940 0.00000 0.00000 0.01155 0.00000
|
|
179 21H+4 0.00000 0.00000 0.00000 0.00000 -0.05947
|
|
180 21H-4 0.00000 0.00000 -0.01191 0.00000 0.00000
|
|
181 21H+5 0.00000 -0.06256 0.00000 0.00000 0.00000
|
|
182 21H-5 0.05063 0.00000 0.00000 0.06311 0.00000
|
|
183 3 H 1S -0.03069 0.00000 0.00000 -0.00461 0.03269
|
|
184 2S 0.70493 0.00000 0.00000 0.16477 -0.49382
|
|
185 3S -1.82587 0.00000 0.00000 -3.58966 -11.69447
|
|
186 4S -2.90967 0.00000 0.00000 -0.67312 -2.15540
|
|
187 5S -0.05643 0.00000 0.00000 0.20328 0.06709
|
|
188 6PX 0.00000 0.01476 0.01531 0.00000 0.00000
|
|
189 6PY 0.03410 0.00000 0.00000 -0.00391 -0.03035
|
|
190 6PZ -0.01096 0.00000 0.00000 0.01206 0.03165
|
|
191 7PX 0.00000 -0.11367 -0.13663 0.00000 0.00000
|
|
192 7PY -0.30342 0.00000 0.00000 0.05679 0.10920
|
|
193 7PZ 0.09926 0.00000 0.00000 -0.04017 -0.17544
|
|
194 8PX 0.00000 0.34336 0.69061 0.00000 0.00000
|
|
195 8PY 1.42096 0.00000 0.00000 0.93278 3.74740
|
|
196 8PZ -0.45863 0.00000 0.00000 -1.09414 -1.86303
|
|
197 9PX 0.00000 -0.12108 -0.60510 0.00000 0.00000
|
|
198 9PY 1.48271 0.00000 0.00000 -0.24657 0.71812
|
|
199 9PZ -2.13114 0.00000 0.00000 -1.05095 -0.05190
|
|
200 10D 0 -0.05550 0.00000 0.00000 -0.07272 0.03748
|
|
201 10D+1 0.00000 0.11128 -0.06889 0.00000 0.00000
|
|
202 10D-1 -0.01052 0.00000 0.00000 -0.05097 -0.04351
|
|
203 10D+2 0.03851 0.00000 0.00000 0.06810 -0.09933
|
|
204 10D-2 0.00000 0.08218 0.05085 0.00000 0.00000
|
|
205 11D 0 0.40791 0.00000 0.00000 0.49351 -0.20475
|
|
206 11D+1 0.00000 -0.71987 0.50394 0.00000 0.00000
|
|
207 11D-1 -0.06947 0.00000 0.00000 0.44464 0.66829
|
|
208 11D+2 -0.34229 0.00000 0.00000 -0.32272 0.96943
|
|
209 11D-2 0.00000 -0.54773 -0.42429 0.00000 0.00000
|
|
210 12D 0 -1.19313 0.00000 0.00000 -1.37033 1.05703
|
|
211 12D+1 0.00000 1.32721 -0.53941 0.00000 0.00000
|
|
212 12D-1 0.70446 0.00000 0.00000 0.32675 -0.23292
|
|
213 12D+2 1.51249 0.00000 0.00000 -0.73659 -0.75787
|
|
214 12D-2 0.00000 1.00725 0.64431 0.00000 0.00000
|
|
215 13F 0 0.06874 0.00000 0.00000 0.02762 -0.00814
|
|
216 13F+1 0.00000 -0.04758 0.00908 0.00000 0.00000
|
|
217 13F-1 -0.03350 0.00000 0.00000 -0.03050 0.03236
|
|
218 13F+2 -0.01996 0.00000 0.00000 0.02652 0.03563
|
|
219 13F-2 0.00000 0.03513 -0.07969 0.00000 0.00000
|
|
220 13F+3 0.00000 -0.07824 -0.06940 0.00000 0.00000
|
|
221 13F-3 0.06214 0.00000 0.00000 -0.08461 -0.05746
|
|
222 14F 0 -0.77518 0.00000 0.00000 -0.29517 0.28202
|
|
223 14F+1 0.00000 0.56357 -0.02646 0.00000 0.00000
|
|
224 14F-1 0.39949 0.00000 0.00000 0.72192 -0.40524
|
|
225 14F+2 0.26697 0.00000 0.00000 -0.12972 -0.12641
|
|
226 14F-2 0.00000 -0.41371 0.60729 0.00000 0.00000
|
|
227 14F+3 0.00000 0.79267 0.60312 0.00000 0.00000
|
|
228 14F-3 -0.80656 0.00000 0.00000 1.00936 0.38437
|
|
229 15G 0 -0.00491 0.00000 0.00000 0.01538 -0.00881
|
|
230 15G+1 0.00000 0.00861 0.00134 0.00000 0.00000
|
|
231 15G-1 0.02499 0.00000 0.00000 0.02403 -0.00208
|
|
232 15G+2 0.01333 0.00000 0.00000 0.02204 -0.01286
|
|
233 15G-2 0.00000 -0.01281 -0.00810 0.00000 0.00000
|
|
234 15G+3 0.00000 -0.00096 0.00461 0.00000 0.00000
|
|
235 15G-3 -0.01471 0.00000 0.00000 0.00770 0.01252
|
|
236 15G+4 -0.02250 0.00000 0.00000 0.01835 0.00666
|
|
237 15G-4 0.00000 -0.00924 -0.00647 0.00000 0.00000
|
|
238 4 H 1S 0.03069 0.00000 0.00000 0.00461 0.03269
|
|
239 2S -0.70493 0.00000 0.00000 -0.16477 -0.49382
|
|
240 3S 1.82587 0.00000 0.00000 3.58966 -11.69447
|
|
241 4S 2.90967 0.00000 0.00000 0.67312 -2.15540
|
|
242 5S 0.05643 0.00000 0.00000 -0.20328 0.06709
|
|
243 6PX 0.00000 0.01476 -0.01531 0.00000 0.00000
|
|
244 6PY 0.03410 0.00000 0.00000 -0.00391 0.03035
|
|
245 6PZ 0.01096 0.00000 0.00000 -0.01206 0.03165
|
|
246 7PX 0.00000 -0.11367 0.13663 0.00000 0.00000
|
|
247 7PY -0.30342 0.00000 0.00000 0.05679 -0.10920
|
|
248 7PZ -0.09926 0.00000 0.00000 0.04017 -0.17544
|
|
249 8PX 0.00000 0.34336 -0.69061 0.00000 0.00000
|
|
250 8PY 1.42096 0.00000 0.00000 0.93278 -3.74740
|
|
251 8PZ 0.45863 0.00000 0.00000 1.09414 -1.86303
|
|
252 9PX 0.00000 -0.12108 0.60510 0.00000 0.00000
|
|
253 9PY 1.48271 0.00000 0.00000 -0.24657 -0.71812
|
|
254 9PZ 2.13114 0.00000 0.00000 1.05095 -0.05190
|
|
255 10D 0 0.05550 0.00000 0.00000 0.07272 0.03748
|
|
256 10D+1 0.00000 0.11128 0.06889 0.00000 0.00000
|
|
257 10D-1 -0.01052 0.00000 0.00000 -0.05097 0.04351
|
|
258 10D+2 -0.03851 0.00000 0.00000 -0.06810 -0.09933
|
|
259 10D-2 0.00000 -0.08218 0.05085 0.00000 0.00000
|
|
260 11D 0 -0.40791 0.00000 0.00000 -0.49351 -0.20475
|
|
261 11D+1 0.00000 -0.71987 -0.50394 0.00000 0.00000
|
|
262 11D-1 -0.06947 0.00000 0.00000 0.44464 -0.66829
|
|
263 11D+2 0.34229 0.00000 0.00000 0.32272 0.96943
|
|
264 11D-2 0.00000 0.54773 -0.42429 0.00000 0.00000
|
|
265 12D 0 1.19313 0.00000 0.00000 1.37033 1.05703
|
|
266 12D+1 0.00000 1.32721 0.53941 0.00000 0.00000
|
|
267 12D-1 0.70446 0.00000 0.00000 0.32675 0.23292
|
|
268 12D+2 -1.51249 0.00000 0.00000 0.73659 -0.75787
|
|
269 12D-2 0.00000 -1.00725 0.64431 0.00000 0.00000
|
|
270 13F 0 -0.06874 0.00000 0.00000 -0.02762 -0.00814
|
|
271 13F+1 0.00000 -0.04758 -0.00908 0.00000 0.00000
|
|
272 13F-1 -0.03350 0.00000 0.00000 -0.03050 -0.03236
|
|
273 13F+2 0.01996 0.00000 0.00000 -0.02652 0.03563
|
|
274 13F-2 0.00000 -0.03513 -0.07969 0.00000 0.00000
|
|
275 13F+3 0.00000 -0.07824 0.06940 0.00000 0.00000
|
|
276 13F-3 0.06214 0.00000 0.00000 -0.08461 0.05746
|
|
277 14F 0 0.77518 0.00000 0.00000 0.29517 0.28202
|
|
278 14F+1 0.00000 0.56357 0.02646 0.00000 0.00000
|
|
279 14F-1 0.39949 0.00000 0.00000 0.72192 0.40524
|
|
280 14F+2 -0.26697 0.00000 0.00000 0.12972 -0.12641
|
|
281 14F-2 0.00000 0.41371 0.60729 0.00000 0.00000
|
|
282 14F+3 0.00000 0.79267 -0.60312 0.00000 0.00000
|
|
283 14F-3 -0.80656 0.00000 0.00000 1.00936 -0.38437
|
|
284 15G 0 0.00491 0.00000 0.00000 -0.01538 -0.00881
|
|
285 15G+1 0.00000 0.00861 -0.00134 0.00000 0.00000
|
|
286 15G-1 0.02499 0.00000 0.00000 0.02403 0.00208
|
|
287 15G+2 -0.01333 0.00000 0.00000 -0.02204 -0.01286
|
|
288 15G-2 0.00000 0.01281 -0.00810 0.00000 0.00000
|
|
289 15G+3 0.00000 -0.00096 -0.00461 0.00000 0.00000
|
|
290 15G-3 -0.01471 0.00000 0.00000 0.00770 -0.01252
|
|
291 15G+4 0.02250 0.00000 0.00000 -0.01835 0.00666
|
|
292 15G-4 0.00000 0.00924 -0.00647 0.00000 0.00000
|
|
126 127 128 129 130
|
|
(B1)--V (A1)--V (B2)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 5.33332 5.38712 5.45497 5.52391 5.62978
|
|
1 1 O 1S 0.00000 0.07912 0.00000 0.02369 0.00000
|
|
2 2S 0.00000 -0.04186 0.00000 0.02439 0.00000
|
|
3 3S 0.00000 0.64975 0.00000 0.37989 0.00000
|
|
4 4S 0.00000 -2.44892 0.00000 -0.81502 0.00000
|
|
5 5S 0.00000 -7.87204 0.00000 -6.54564 0.00000
|
|
6 6S 0.00000 -2.41402 0.00000 -0.97743 0.00000
|
|
7 7PX 0.02645 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 -0.08505 0.00000 0.07861
|
|
9 7PZ 0.00000 0.09182 0.00000 -0.04595 0.00000
|
|
10 8PX 0.37389 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 -0.60476 0.00000 0.69167
|
|
12 8PZ 0.00000 -0.11721 0.00000 -0.64919 0.00000
|
|
13 9PX -1.10134 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.91055 0.00000 -1.24997
|
|
15 9PZ 0.00000 4.52618 0.00000 4.15394 0.00000
|
|
16 10PX 0.07225 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 3.00616 0.00000 -0.14595
|
|
18 10PZ 0.00000 1.18605 0.00000 0.26638 0.00000
|
|
19 11PX 0.03376 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.43110 0.00000 -0.02907
|
|
21 11PZ 0.00000 0.28966 0.00000 0.01087 0.00000
|
|
22 12D 0 0.00000 0.00859 0.00000 0.03451 0.00000
|
|
23 12D+1 0.00166 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00105 0.00000 0.01411
|
|
25 12D+2 0.00000 -0.00098 0.00000 0.01171 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.09221 0.00000 -0.11598 0.00000
|
|
28 13D+1 -0.01444 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 -0.11015 0.00000 0.02463
|
|
30 13D+2 0.00000 -0.00003 0.00000 -0.00647 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 -1.54167 0.00000 -0.75905 0.00000
|
|
33 14D+1 0.45130 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 -0.15088 0.00000 0.37820
|
|
35 14D+2 0.00000 -0.07228 0.00000 0.36653 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.65758 0.00000 0.80104 0.00000
|
|
38 15D+1 0.01583 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 -1.90048 0.00000 0.29716
|
|
40 15D+2 0.00000 0.15414 0.00000 0.27724 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 -0.02499 0.00000 -0.02392 0.00000
|
|
43 16F+1 0.01036 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.01027 0.00000 -0.03610
|
|
45 16F+2 0.00000 -0.00475 0.00000 -0.02224 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00418 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 -0.00764 0.00000 0.00337
|
|
49 17F 0 0.00000 0.24780 0.00000 0.30693 0.00000
|
|
50 17F+1 -0.08821 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 -0.01980 0.00000 0.28165
|
|
52 17F+2 0.00000 0.02790 0.00000 0.17097 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 -0.02024 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.05765 0.00000 -0.01976
|
|
56 18F 0 0.00000 -0.27649 0.00000 -0.72878 0.00000
|
|
57 18F+1 0.00900 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.41848 0.00000 -0.39889
|
|
59 18F+2 0.00000 -0.03467 0.00000 -0.46238 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.09549 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.02159 0.00000 -0.03734
|
|
63 19G 0 0.00000 -0.01198 0.00000 -0.01088 0.00000
|
|
64 19G+1 0.00284 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 -0.00113 0.00000 0.01227
|
|
66 19G+2 0.00000 0.00510 0.00000 0.00112 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 -0.02257 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 -0.00462 0.00000 0.00172
|
|
70 19G+4 0.00000 0.00921 0.00000 -0.00003 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 -0.01453 0.00000 -0.02982 0.00000
|
|
73 20G+1 0.02020 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.03543 0.00000 -0.16074
|
|
75 20G+2 0.00000 -0.05401 0.00000 -0.03447 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.18048 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.03152 0.00000 -0.00458
|
|
79 20G+4 0.00000 -0.07104 0.00000 0.00331 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 -0.00324 0.00000 -0.01366 0.00000
|
|
82 21H+1 0.00673 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 -0.01232 0.00000 -0.00867
|
|
84 21H+2 0.00000 0.00292 0.00000 -0.00423 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 -0.00357 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 -0.00079 0.00000 -0.00355
|
|
88 21H+4 0.00000 0.00138 0.00000 0.00076 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 -0.00031 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 -0.00002 0.00000 -0.00028
|
|
92 2 C 1S 0.00000 -0.01899 0.00000 0.00690 0.00000
|
|
93 2S 0.00000 0.10664 0.00000 0.01121 0.00000
|
|
94 3S 0.00000 0.51262 0.00000 0.50506 0.00000
|
|
95 4S 0.00000 -4.04921 0.00000 -3.92573 0.00000
|
|
96 5S 0.00000 1.47695 0.00000 -0.25937 0.00000
|
|
97 6S 0.00000 0.45121 0.00000 -0.69163 0.00000
|
|
98 7PX -0.03206 0.00000 0.00000 0.00000 0.00000
|
|
99 7PY 0.00000 0.00000 -0.16942 0.00000 -0.16533
|
|
100 7PZ 0.00000 -0.15868 0.00000 0.01339 0.00000
|
|
101 8PX -0.19183 0.00000 0.00000 0.00000 0.00000
|
|
102 8PY 0.00000 0.00000 -2.45523 0.00000 -2.54321
|
|
103 8PZ 0.00000 -2.26524 0.00000 -1.41383 0.00000
|
|
104 9PX 1.11161 0.00000 0.00000 0.00000 0.00000
|
|
105 9PY 0.00000 0.00000 14.13327 0.00000 15.45028
|
|
106 9PZ 0.00000 10.67447 0.00000 7.73743 0.00000
|
|
107 10PX 0.65864 0.00000 0.00000 0.00000 0.00000
|
|
108 10PY 0.00000 0.00000 3.83649 0.00000 6.79330
|
|
109 10PZ 0.00000 5.58830 0.00000 3.32508 0.00000
|
|
110 11PX -0.07524 0.00000 0.00000 0.00000 0.00000
|
|
111 11PY 0.00000 0.00000 -0.27780 0.00000 -0.06635
|
|
112 11PZ 0.00000 -0.22731 0.00000 0.06347 0.00000
|
|
113 12D 0 0.00000 0.03608 0.00000 0.08016 0.00000
|
|
114 12D+1 0.03051 0.00000 0.00000 0.00000 0.00000
|
|
115 12D-1 0.00000 0.00000 -0.04371 0.00000 -0.02273
|
|
116 12D+2 0.00000 0.01485 0.00000 -0.00549 0.00000
|
|
117 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 13D 0 0.00000 -0.34460 0.00000 -1.59935 0.00000
|
|
119 13D+1 -0.16911 0.00000 0.00000 0.00000 0.00000
|
|
120 13D-1 0.00000 0.00000 0.64620 0.00000 0.75332
|
|
121 13D+2 0.00000 0.12663 0.00000 -0.15000 0.00000
|
|
122 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 14D 0 0.00000 4.18230 0.00000 5.75555 0.00000
|
|
124 14D+1 0.84768 0.00000 0.00000 0.00000 0.00000
|
|
125 14D-1 0.00000 0.00000 -11.26638 0.00000 -7.48104
|
|
126 14D+2 0.00000 0.74280 0.00000 1.35645 0.00000
|
|
127 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 15D 0 0.00000 0.48474 0.00000 0.96427 0.00000
|
|
129 15D+1 -0.40641 0.00000 0.00000 0.00000 0.00000
|
|
130 15D-1 0.00000 0.00000 -2.15607 0.00000 -2.47979
|
|
131 15D+2 0.00000 -0.21879 0.00000 0.47354 0.00000
|
|
132 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 16F 0 0.00000 -0.17840 0.00000 -0.09327 0.00000
|
|
134 16F+1 0.04013 0.00000 0.00000 0.00000 0.00000
|
|
135 16F-1 0.00000 0.00000 -0.13156 0.00000 -0.01640
|
|
136 16F+2 0.00000 0.02108 0.00000 0.01362 0.00000
|
|
137 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 16F+3 0.04315 0.00000 0.00000 0.00000 0.00000
|
|
139 16F-3 0.00000 0.00000 0.06770 0.00000 0.12380
|
|
140 17F 0 0.00000 1.71959 0.00000 0.59388 0.00000
|
|
141 17F+1 -0.53259 0.00000 0.00000 0.00000 0.00000
|
|
142 17F-1 0.00000 0.00000 1.72287 0.00000 0.54606
|
|
143 17F+2 0.00000 -0.58730 0.00000 -0.59781 0.00000
|
|
144 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 17F+3 -0.60006 0.00000 0.00000 0.00000 0.00000
|
|
146 17F-3 0.00000 0.00000 -0.99546 0.00000 -1.64814
|
|
147 18F 0 0.00000 1.54473 0.00000 -0.37338 0.00000
|
|
148 18F+1 0.21204 0.00000 0.00000 0.00000 0.00000
|
|
149 18F-1 0.00000 0.00000 -2.04787 0.00000 1.90080
|
|
150 18F+2 0.00000 -0.35502 0.00000 -1.08984 0.00000
|
|
151 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 18F+3 -0.36533 0.00000 0.00000 0.00000 0.00000
|
|
153 18F-3 0.00000 0.00000 -1.32120 0.00000 -0.48611
|
|
154 19G 0 0.00000 -0.05486 0.00000 0.05299 0.00000
|
|
155 19G+1 -0.05804 0.00000 0.00000 0.00000 0.00000
|
|
156 19G-1 0.00000 0.00000 -0.05125 0.00000 0.01443
|
|
157 19G+2 0.00000 0.00555 0.00000 0.05736 0.00000
|
|
158 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 19G+3 0.02177 0.00000 0.00000 0.00000 0.00000
|
|
160 19G-3 0.00000 0.00000 -0.00532 0.00000 0.01874
|
|
161 19G+4 0.00000 0.02382 0.00000 -0.02002 0.00000
|
|
162 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
163 20G 0 0.00000 1.86873 0.00000 0.87795 0.00000
|
|
164 20G+1 0.89093 0.00000 0.00000 0.00000 0.00000
|
|
165 20G-1 0.00000 0.00000 0.63805 0.00000 0.12766
|
|
166 20G+2 0.00000 0.30559 0.00000 -0.64419 0.00000
|
|
167 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 20G+3 0.04142 0.00000 0.00000 0.00000 0.00000
|
|
169 20G-3 0.00000 0.00000 0.98198 0.00000 0.67342
|
|
170 20G+4 0.00000 -0.09419 0.00000 0.18328 0.00000
|
|
171 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
172 21H 0 0.00000 0.10605 0.00000 0.20512 0.00000
|
|
173 21H+1 0.05884 0.00000 0.00000 0.00000 0.00000
|
|
174 21H-1 0.00000 0.00000 -0.06948 0.00000 -0.07871
|
|
175 21H+2 0.00000 0.03315 0.00000 0.06193 0.00000
|
|
176 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
177 21H+3 0.01970 0.00000 0.00000 0.00000 0.00000
|
|
178 21H-3 0.00000 0.00000 -0.10918 0.00000 -0.00156
|
|
179 21H+4 0.00000 -0.01941 0.00000 -0.00531 0.00000
|
|
180 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
181 21H+5 0.01957 0.00000 0.00000 0.00000 0.00000
|
|
182 21H-5 0.00000 0.00000 -0.00801 0.00000 0.01729
|
|
183 3 H 1S 0.00000 0.00025 0.01377 0.01825 0.00418
|
|
184 2S 0.00000 0.06767 -0.29036 -0.27047 0.22516
|
|
185 3S 0.00000 2.55819 -11.55728 4.09610 -11.37726
|
|
186 4S 0.00000 2.35519 -4.45044 1.39089 -5.77285
|
|
187 5S 0.00000 -0.21121 0.38881 0.10744 0.38697
|
|
188 6PX -0.03661 0.00000 0.00000 0.00000 0.00000
|
|
189 6PY 0.00000 -0.06187 0.00953 0.00867 0.03707
|
|
190 6PZ 0.00000 -0.03610 -0.03224 0.01879 0.00245
|
|
191 7PX 0.26721 0.00000 0.00000 0.00000 0.00000
|
|
192 7PY 0.00000 0.46085 -0.19954 -0.03479 -0.38887
|
|
193 7PZ 0.00000 0.26680 0.27223 -0.20218 0.05834
|
|
194 8PX -0.52237 0.00000 0.00000 0.00000 0.00000
|
|
195 8PY 0.00000 -2.09742 5.28843 -1.17360 5.28400
|
|
196 8PZ 0.00000 0.06153 -3.74190 1.77258 -2.55869
|
|
197 9PX -0.42934 0.00000 0.00000 0.00000 0.00000
|
|
198 9PY 0.00000 -1.60272 2.19863 -0.79108 2.39334
|
|
199 9PZ 0.00000 0.06117 -1.10736 0.35358 -1.10515
|
|
200 10D 0 0.00000 -0.02253 -0.05771 -0.01718 0.04570
|
|
201 10D+1 0.09322 0.00000 0.00000 0.00000 0.00000
|
|
202 10D-1 0.00000 0.01225 -0.01750 0.02568 0.02311
|
|
203 10D+2 0.00000 -0.06980 0.01780 0.00974 -0.04678
|
|
204 10D-2 0.09547 0.00000 0.00000 0.00000 0.00000
|
|
205 11D 0 0.00000 0.17447 0.39578 0.20821 -0.30051
|
|
206 11D+1 -0.56957 0.00000 0.00000 0.00000 0.00000
|
|
207 11D-1 0.00000 -0.09352 0.43730 -0.25412 0.12692
|
|
208 11D+2 0.00000 0.48453 0.12941 -0.03125 0.50651
|
|
209 11D-2 -0.64245 0.00000 0.00000 0.00000 0.00000
|
|
210 12D 0 0.00000 -0.78875 0.65515 -0.69146 0.24010
|
|
211 12D+1 -0.26711 0.00000 0.00000 0.00000 0.00000
|
|
212 12D-1 0.00000 -0.31169 0.70127 -0.83350 1.02838
|
|
213 12D+2 0.00000 -1.14629 1.17959 0.01362 0.43949
|
|
214 12D-2 0.47821 0.00000 0.00000 0.00000 0.00000
|
|
215 13F 0 0.00000 -0.01153 -0.00207 0.06326 0.05042
|
|
216 13F+1 0.02941 0.00000 0.00000 0.00000 0.00000
|
|
217 13F-1 0.00000 -0.01157 0.05415 -0.08952 -0.01336
|
|
218 13F+2 0.00000 0.01760 0.06118 0.00143 0.03793
|
|
219 13F-2 -0.04660 0.00000 0.00000 0.00000 0.00000
|
|
220 13F+3 0.04484 0.00000 0.00000 0.00000 0.00000
|
|
221 13F-3 0.00000 0.00323 -0.01163 0.00486 -0.04293
|
|
222 14F 0 0.00000 -0.04205 0.34145 -0.75862 -0.30230
|
|
223 14F+1 -0.35210 0.00000 0.00000 0.00000 0.00000
|
|
224 14F-1 0.00000 0.25128 -0.74536 0.53556 0.29745
|
|
225 14F+2 0.00000 -0.25217 -0.32716 -0.20212 -0.04556
|
|
226 14F-2 0.53743 0.00000 0.00000 0.00000 0.00000
|
|
227 14F+3 -0.39400 0.00000 0.00000 0.00000 0.00000
|
|
228 14F-3 0.00000 0.03051 -0.19274 -0.15362 0.28304
|
|
229 15G 0 0.00000 -0.00234 -0.00836 -0.01190 0.00611
|
|
230 15G+1 -0.00412 0.00000 0.00000 0.00000 0.00000
|
|
231 15G-1 0.00000 0.01446 -0.02122 -0.00133 0.00156
|
|
232 15G+2 0.00000 -0.00022 -0.01740 -0.01433 0.00204
|
|
233 15G-2 0.00902 0.00000 0.00000 0.00000 0.00000
|
|
234 15G+3 0.00296 0.00000 0.00000 0.00000 0.00000
|
|
235 15G-3 0.00000 0.00380 -0.00183 -0.00177 0.00482
|
|
236 15G+4 0.00000 0.00631 -0.00271 -0.00535 0.00020
|
|
237 15G-4 -0.00731 0.00000 0.00000 0.00000 0.00000
|
|
238 4 H 1S 0.00000 0.00025 -0.01377 0.01825 -0.00418
|
|
239 2S 0.00000 0.06767 0.29036 -0.27047 -0.22516
|
|
240 3S 0.00000 2.55819 11.55728 4.09610 11.37726
|
|
241 4S 0.00000 2.35519 4.45044 1.39089 5.77285
|
|
242 5S 0.00000 -0.21121 -0.38881 0.10744 -0.38697
|
|
243 6PX -0.03661 0.00000 0.00000 0.00000 0.00000
|
|
244 6PY 0.00000 0.06187 0.00953 -0.00867 0.03707
|
|
245 6PZ 0.00000 -0.03610 0.03224 0.01879 -0.00245
|
|
246 7PX 0.26721 0.00000 0.00000 0.00000 0.00000
|
|
247 7PY 0.00000 -0.46085 -0.19954 0.03479 -0.38887
|
|
248 7PZ 0.00000 0.26680 -0.27223 -0.20218 -0.05834
|
|
249 8PX -0.52237 0.00000 0.00000 0.00000 0.00000
|
|
250 8PY 0.00000 2.09742 5.28843 1.17360 5.28400
|
|
251 8PZ 0.00000 0.06153 3.74190 1.77258 2.55869
|
|
252 9PX -0.42934 0.00000 0.00000 0.00000 0.00000
|
|
253 9PY 0.00000 1.60272 2.19863 0.79108 2.39334
|
|
254 9PZ 0.00000 0.06117 1.10736 0.35358 1.10515
|
|
255 10D 0 0.00000 -0.02253 0.05771 -0.01718 -0.04570
|
|
256 10D+1 0.09322 0.00000 0.00000 0.00000 0.00000
|
|
257 10D-1 0.00000 -0.01225 -0.01750 -0.02568 0.02311
|
|
258 10D+2 0.00000 -0.06980 -0.01780 0.00974 0.04678
|
|
259 10D-2 -0.09547 0.00000 0.00000 0.00000 0.00000
|
|
260 11D 0 0.00000 0.17447 -0.39578 0.20821 0.30051
|
|
261 11D+1 -0.56957 0.00000 0.00000 0.00000 0.00000
|
|
262 11D-1 0.00000 0.09352 0.43730 0.25412 0.12692
|
|
263 11D+2 0.00000 0.48453 -0.12941 -0.03125 -0.50651
|
|
264 11D-2 0.64245 0.00000 0.00000 0.00000 0.00000
|
|
265 12D 0 0.00000 -0.78875 -0.65515 -0.69146 -0.24010
|
|
266 12D+1 -0.26711 0.00000 0.00000 0.00000 0.00000
|
|
267 12D-1 0.00000 0.31169 0.70127 0.83350 1.02838
|
|
268 12D+2 0.00000 -1.14629 -1.17959 0.01362 -0.43949
|
|
269 12D-2 -0.47821 0.00000 0.00000 0.00000 0.00000
|
|
270 13F 0 0.00000 -0.01153 0.00207 0.06326 -0.05042
|
|
271 13F+1 0.02941 0.00000 0.00000 0.00000 0.00000
|
|
272 13F-1 0.00000 0.01157 0.05415 0.08952 -0.01336
|
|
273 13F+2 0.00000 0.01760 -0.06118 0.00143 -0.03793
|
|
274 13F-2 0.04660 0.00000 0.00000 0.00000 0.00000
|
|
275 13F+3 0.04484 0.00000 0.00000 0.00000 0.00000
|
|
276 13F-3 0.00000 -0.00323 -0.01163 -0.00486 -0.04293
|
|
277 14F 0 0.00000 -0.04205 -0.34145 -0.75862 0.30230
|
|
278 14F+1 -0.35210 0.00000 0.00000 0.00000 0.00000
|
|
279 14F-1 0.00000 -0.25128 -0.74536 -0.53556 0.29745
|
|
280 14F+2 0.00000 -0.25217 0.32716 -0.20212 0.04556
|
|
281 14F-2 -0.53743 0.00000 0.00000 0.00000 0.00000
|
|
282 14F+3 -0.39400 0.00000 0.00000 0.00000 0.00000
|
|
283 14F-3 0.00000 -0.03051 -0.19274 0.15362 0.28304
|
|
284 15G 0 0.00000 -0.00234 0.00836 -0.01190 -0.00611
|
|
285 15G+1 -0.00412 0.00000 0.00000 0.00000 0.00000
|
|
286 15G-1 0.00000 -0.01446 -0.02122 0.00133 0.00156
|
|
287 15G+2 0.00000 -0.00022 0.01740 -0.01433 -0.00204
|
|
288 15G-2 -0.00902 0.00000 0.00000 0.00000 0.00000
|
|
289 15G+3 0.00296 0.00000 0.00000 0.00000 0.00000
|
|
290 15G-3 0.00000 -0.00380 -0.00183 0.00177 0.00482
|
|
291 15G+4 0.00000 0.00631 0.00271 -0.00535 -0.00020
|
|
292 15G-4 0.00731 0.00000 0.00000 0.00000 0.00000
|
|
131 132 133 134 135
|
|
(A1)--V (A2)--V (B1)--V (A1)--V (A2)--V
|
|
Eigenvalues -- 5.73022 5.77102 5.91952 6.13421 6.21519
|
|
1 1 O 1S 0.03113 0.00000 0.00000 0.01603 0.00000
|
|
2 2S -0.04150 0.00000 0.00000 -0.00757 0.00000
|
|
3 3S 0.14003 0.00000 0.00000 0.13851 0.00000
|
|
4 4S -0.50456 0.00000 0.00000 -0.61916 0.00000
|
|
5 5S -3.91020 0.00000 0.00000 -1.96827 0.00000
|
|
6 6S -2.00849 0.00000 0.00000 -1.80516 0.00000
|
|
7 7PX 0.00000 0.00000 0.06458 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.06022 0.00000 0.00000 0.05047 0.00000
|
|
10 8PX 0.00000 0.00000 1.04848 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.06035 0.00000 0.00000 0.23303 0.00000
|
|
13 9PX 0.00000 0.00000 -2.55150 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 1.17770 0.00000 0.00000 0.37408 0.00000
|
|
16 10PX 0.00000 0.00000 -3.94819 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ -0.19146 0.00000 0.00000 0.84074 0.00000
|
|
19 11PX 0.00000 0.00000 -0.46349 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.03425 0.00000 0.00000 0.12733 0.00000
|
|
22 12D 0 0.01110 0.00000 0.00000 0.00052 0.00000
|
|
23 12D+1 0.00000 0.00000 0.04659 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00721 0.00000 0.00000 -0.00196 0.00000
|
|
26 12D-2 0.00000 -0.01481 0.00000 0.00000 0.00493
|
|
27 13D 0 0.05328 0.00000 0.00000 0.06608 0.00000
|
|
28 13D+1 0.00000 0.00000 -0.11877 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 -0.03653 0.00000 0.00000 0.00751 0.00000
|
|
31 13D-2 0.00000 0.03439 0.00000 0.00000 -0.02150
|
|
32 14D 0 -0.17361 0.00000 0.00000 -0.18881 0.00000
|
|
33 14D+1 0.00000 0.00000 2.11562 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.22500 0.00000 0.00000 -0.04119 0.00000
|
|
36 14D-2 0.00000 -0.46855 0.00000 0.00000 0.12576
|
|
37 15D 0 0.95421 0.00000 0.00000 0.12268 0.00000
|
|
38 15D+1 0.00000 0.00000 2.81604 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 -0.48763 0.00000 0.00000 -0.05484 0.00000
|
|
41 15D-2 0.00000 -0.16211 0.00000 0.00000 0.00974
|
|
42 16F 0 -0.02452 0.00000 0.00000 -0.01537 0.00000
|
|
43 16F+1 0.00000 0.00000 -0.00745 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00158 0.00000 0.00000 0.00414 0.00000
|
|
46 16F-2 0.00000 0.01998 0.00000 0.00000 -0.01829
|
|
47 16F+3 0.00000 0.00000 0.00175 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.22419 0.00000 0.00000 0.12098 0.00000
|
|
50 17F+1 0.00000 0.00000 0.13147 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.01793 0.00000 0.00000 -0.03436 0.00000
|
|
53 17F-2 0.00000 -0.18700 0.00000 0.00000 0.15979
|
|
54 17F+3 0.00000 0.00000 -0.01074 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 -0.54445 0.00000 0.00000 -0.13263 0.00000
|
|
57 18F+1 0.00000 0.00000 -1.79870 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.10795 0.00000 0.00000 0.03917 0.00000
|
|
60 18F-2 0.00000 0.54419 0.00000 0.00000 -0.14584
|
|
61 18F+3 0.00000 0.00000 0.04929 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 -0.00901 0.00000 0.00000 0.00584 0.00000
|
|
64 19G+1 0.00000 0.00000 -0.00218 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 -0.01488 0.00000 0.00000 -0.00095 0.00000
|
|
67 19G-2 0.00000 0.00012 0.00000 0.00000 0.00634
|
|
68 19G+3 0.00000 0.00000 -0.00739 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.03887 0.00000 0.00000 -0.10106 0.00000
|
|
71 19G-4 0.00000 -0.05219 0.00000 0.00000 -0.10396
|
|
72 20G 0 0.00631 0.00000 0.00000 -0.06886 0.00000
|
|
73 20G+1 0.00000 0.00000 0.12775 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.13797 0.00000 0.00000 0.01855 0.00000
|
|
76 20G-2 0.00000 -0.00535 0.00000 0.00000 -0.07040
|
|
77 20G+3 0.00000 0.00000 0.06698 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 -0.31950 0.00000 0.00000 0.87989 0.00000
|
|
80 20G-4 0.00000 0.42621 0.00000 0.00000 0.91724
|
|
81 21H 0 -0.00865 0.00000 0.00000 -0.00443 0.00000
|
|
82 21H+1 0.00000 0.00000 -0.02995 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 -0.00014 0.00000 0.00000 -0.00376 0.00000
|
|
85 21H-2 0.00000 0.01975 0.00000 0.00000 -0.00538
|
|
86 21H+3 0.00000 0.00000 0.00354 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00438 0.00000 0.00000 -0.00022 0.00000
|
|
89 21H-4 0.00000 -0.00526 0.00000 0.00000 0.00293
|
|
90 21H+5 0.00000 0.00000 0.00025 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 2 C 1S 0.00729 0.00000 0.00000 0.04444 0.00000
|
|
93 2S -0.16379 0.00000 0.00000 -0.22400 0.00000
|
|
94 3S -0.67715 0.00000 0.00000 -0.15089 0.00000
|
|
95 4S -0.84726 0.00000 0.00000 -3.11229 0.00000
|
|
96 5S 10.54469 0.00000 0.00000 5.97025 0.00000
|
|
97 6S 1.95660 0.00000 0.00000 0.62234 0.00000
|
|
98 7PX 0.00000 0.00000 -0.12970 0.00000 0.00000
|
|
99 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 7PZ -0.01279 0.00000 0.00000 0.03959 0.00000
|
|
101 8PX 0.00000 0.00000 -0.58945 0.00000 0.00000
|
|
102 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8PZ -0.25123 0.00000 0.00000 0.04783 0.00000
|
|
104 9PX 0.00000 0.00000 3.96709 0.00000 0.00000
|
|
105 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9PZ -4.30288 0.00000 0.00000 0.97418 0.00000
|
|
107 10PX 0.00000 0.00000 1.91557 0.00000 0.00000
|
|
108 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10PZ 1.70125 0.00000 0.00000 1.52660 0.00000
|
|
110 11PX 0.00000 0.00000 -0.07620 0.00000 0.00000
|
|
111 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 11PZ -0.06595 0.00000 0.00000 0.05505 0.00000
|
|
113 12D 0 0.02944 0.00000 0.00000 0.00899 0.00000
|
|
114 12D+1 0.00000 0.00000 0.05700 0.00000 0.00000
|
|
115 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 12D+2 0.03421 0.00000 0.00000 -0.05433 0.00000
|
|
117 12D-2 0.00000 0.01025 0.00000 0.00000 0.03352
|
|
118 13D 0 -0.81787 0.00000 0.00000 -0.26933 0.00000
|
|
119 13D+1 0.00000 0.00000 -0.62225 0.00000 0.00000
|
|
120 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 13D+2 -0.21926 0.00000 0.00000 0.63677 0.00000
|
|
122 13D-2 0.00000 -0.63963 0.00000 0.00000 -0.13461
|
|
123 14D 0 3.47000 0.00000 0.00000 0.52591 0.00000
|
|
124 14D+1 0.00000 0.00000 4.60299 0.00000 0.00000
|
|
125 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 14D+2 0.06925 0.00000 0.00000 -1.01106 0.00000
|
|
127 14D-2 0.00000 1.19706 0.00000 0.00000 -0.39567
|
|
128 15D 0 2.34034 0.00000 0.00000 0.52141 0.00000
|
|
129 15D+1 0.00000 0.00000 0.79404 0.00000 0.00000
|
|
130 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
131 15D+2 0.39105 0.00000 0.00000 -0.13915 0.00000
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|
132 15D-2 0.00000 0.43949 0.00000 0.00000 -0.19057
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|
133 16F 0 -0.03588 0.00000 0.00000 -0.01035 0.00000
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|
134 16F+1 0.00000 0.00000 -0.13596 0.00000 0.00000
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|
135 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 16F+2 0.04851 0.00000 0.00000 0.01975 0.00000
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|
137 16F-2 0.00000 -0.00535 0.00000 0.00000 -0.01461
|
|
138 16F+3 0.00000 0.00000 -0.04985 0.00000 0.00000
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|
139 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 17F 0 1.09839 0.00000 0.00000 0.44495 0.00000
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|
141 17F+1 0.00000 0.00000 1.91091 0.00000 0.00000
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|
142 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 17F+2 0.47647 0.00000 0.00000 -0.17473 0.00000
|
|
144 17F-2 0.00000 -0.08150 0.00000 0.00000 0.19872
|
|
145 17F+3 0.00000 0.00000 0.49535 0.00000 0.00000
|
|
146 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
147 18F 0 1.59350 0.00000 0.00000 0.91679 0.00000
|
|
148 18F+1 0.00000 0.00000 1.44311 0.00000 0.00000
|
|
149 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 18F+2 1.18260 0.00000 0.00000 0.34569 0.00000
|
|
151 18F-2 0.00000 -0.55362 0.00000 0.00000 0.17583
|
|
152 18F+3 0.00000 0.00000 -0.05361 0.00000 0.00000
|
|
153 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
154 19G 0 0.02820 0.00000 0.00000 -0.00698 0.00000
|
|
155 19G+1 0.00000 0.00000 -0.03685 0.00000 0.00000
|
|
156 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 19G+2 0.00052 0.00000 0.00000 0.01400 0.00000
|
|
158 19G-2 0.00000 -0.06046 0.00000 0.00000 -0.01287
|
|
159 19G+3 0.00000 0.00000 0.04218 0.00000 0.00000
|
|
160 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 19G+4 0.05721 0.00000 0.00000 0.00540 0.00000
|
|
162 19G-4 0.00000 -0.07131 0.00000 0.00000 0.06322
|
|
163 20G 0 -0.68443 0.00000 0.00000 0.49390 0.00000
|
|
164 20G+1 0.00000 0.00000 1.13274 0.00000 0.00000
|
|
165 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 20G+2 -0.98451 0.00000 0.00000 0.22342 0.00000
|
|
167 20G-2 0.00000 1.40710 0.00000 0.00000 -0.37078
|
|
168 20G+3 0.00000 0.00000 -0.32513 0.00000 0.00000
|
|
169 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 20G+4 -0.81676 0.00000 0.00000 -0.35466 0.00000
|
|
171 20G-4 0.00000 0.44075 0.00000 0.00000 -0.57129
|
|
172 21H 0 0.07522 0.00000 0.00000 -0.04863 0.00000
|
|
173 21H+1 0.00000 0.00000 0.05632 0.00000 0.00000
|
|
174 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
175 21H+2 0.09138 0.00000 0.00000 -0.01326 0.00000
|
|
176 21H-2 0.00000 0.00026 0.00000 0.00000 -0.02854
|
|
177 21H+3 0.00000 0.00000 0.01427 0.00000 0.00000
|
|
178 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
179 21H+4 0.02666 0.00000 0.00000 0.07194 0.00000
|
|
180 21H-4 0.00000 0.06144 0.00000 0.00000 -0.01356
|
|
181 21H+5 0.00000 0.00000 0.04321 0.00000 0.00000
|
|
182 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
183 3 H 1S -0.00242 0.00000 0.00000 0.00294 0.00000
|
|
184 2S 0.02392 0.00000 0.00000 0.23341 0.00000
|
|
185 3S -3.79636 0.00000 0.00000 -1.22653 0.00000
|
|
186 4S -1.19274 0.00000 0.00000 -0.16569 0.00000
|
|
187 5S -0.14739 0.00000 0.00000 0.00077 0.00000
|
|
188 6PX 0.00000 -0.07442 -0.05282 0.00000 0.07219
|
|
189 6PY 0.05437 0.00000 0.00000 0.02455 0.00000
|
|
190 6PZ -0.00621 0.00000 0.00000 -0.01930 0.00000
|
|
191 7PX 0.00000 0.58041 0.39255 0.00000 -0.57035
|
|
192 7PY -0.53329 0.00000 0.00000 -0.18677 0.00000
|
|
193 7PZ 0.05035 0.00000 0.00000 0.16921 0.00000
|
|
194 8PX 0.00000 -1.01604 -0.02645 0.00000 0.58819
|
|
195 8PY 2.86713 0.00000 0.00000 0.03384 0.00000
|
|
196 8PZ 0.19922 0.00000 0.00000 -0.49581 0.00000
|
|
197 9PX 0.00000 -0.40998 -0.13719 0.00000 0.26330
|
|
198 9PY 1.44012 0.00000 0.00000 -0.03091 0.00000
|
|
199 9PZ 0.33484 0.00000 0.00000 -0.18503 0.00000
|
|
200 10D 0 -0.09434 0.00000 0.00000 0.00711 0.00000
|
|
201 10D+1 0.00000 -0.11483 -0.04779 0.00000 0.04447
|
|
202 10D-1 -0.03846 0.00000 0.00000 0.02510 0.00000
|
|
203 10D+2 0.04177 0.00000 0.00000 0.04017 0.00000
|
|
204 10D-2 0.00000 -0.01744 0.04027 0.00000 -0.00338
|
|
205 11D 0 0.71881 0.00000 0.00000 -0.05490 0.00000
|
|
206 11D+1 0.00000 0.77050 0.34334 0.00000 -0.36087
|
|
207 11D-1 0.19555 0.00000 0.00000 -0.21316 0.00000
|
|
208 11D+2 -0.24396 0.00000 0.00000 -0.31032 0.00000
|
|
209 11D-2 0.00000 0.10678 -0.32397 0.00000 0.06891
|
|
210 12D 0 1.09890 0.00000 0.00000 -0.09609 0.00000
|
|
211 12D+1 0.00000 -0.16206 -0.15187 0.00000 0.20873
|
|
212 12D-1 0.52153 0.00000 0.00000 0.08327 0.00000
|
|
213 12D+2 0.87902 0.00000 0.00000 -0.30355 0.00000
|
|
214 12D-2 0.00000 0.66110 0.22936 0.00000 -0.56815
|
|
215 13F 0 -0.04859 0.00000 0.00000 -0.00621 0.00000
|
|
216 13F+1 0.00000 -0.04016 -0.01877 0.00000 0.02074
|
|
217 13F-1 -0.01992 0.00000 0.00000 0.00729 0.00000
|
|
218 13F+2 -0.01293 0.00000 0.00000 0.02985 0.00000
|
|
219 13F-2 0.00000 0.03436 -0.00126 0.00000 0.00861
|
|
220 13F+3 0.00000 -0.00183 -0.02370 0.00000 0.01763
|
|
221 13F-3 -0.04859 0.00000 0.00000 -0.02092 0.00000
|
|
222 14F 0 0.80394 0.00000 0.00000 -0.00251 0.00000
|
|
223 14F+1 0.00000 0.51004 0.09198 0.00000 -0.25274
|
|
224 14F-1 -0.21394 0.00000 0.00000 0.00997 0.00000
|
|
225 14F+2 0.29466 0.00000 0.00000 -0.37447 0.00000
|
|
226 14F-2 0.00000 -0.22667 0.03208 0.00000 -0.14959
|
|
227 14F+3 0.00000 0.26506 0.13715 0.00000 -0.29108
|
|
228 14F-3 0.20097 0.00000 0.00000 0.30551 0.00000
|
|
229 15G 0 0.00038 0.00000 0.00000 -0.00437 0.00000
|
|
230 15G+1 0.00000 0.00582 0.00159 0.00000 0.00496
|
|
231 15G-1 -0.01852 0.00000 0.00000 0.00565 0.00000
|
|
232 15G+2 -0.00464 0.00000 0.00000 0.00282 0.00000
|
|
233 15G-2 0.00000 -0.00363 0.01133 0.00000 0.00045
|
|
234 15G+3 0.00000 0.00818 -0.00518 0.00000 -0.00246
|
|
235 15G-3 -0.01198 0.00000 0.00000 -0.00032 0.00000
|
|
236 15G+4 -0.00992 0.00000 0.00000 0.00429 0.00000
|
|
237 15G-4 0.00000 -0.01731 0.00458 0.00000 0.00692
|
|
238 4 H 1S -0.00242 0.00000 0.00000 0.00294 0.00000
|
|
239 2S 0.02392 0.00000 0.00000 0.23341 0.00000
|
|
240 3S -3.79636 0.00000 0.00000 -1.22653 0.00000
|
|
241 4S -1.19274 0.00000 0.00000 -0.16569 0.00000
|
|
242 5S -0.14739 0.00000 0.00000 0.00077 0.00000
|
|
243 6PX 0.00000 0.07442 -0.05282 0.00000 -0.07219
|
|
244 6PY -0.05437 0.00000 0.00000 -0.02455 0.00000
|
|
245 6PZ -0.00621 0.00000 0.00000 -0.01930 0.00000
|
|
246 7PX 0.00000 -0.58041 0.39255 0.00000 0.57035
|
|
247 7PY 0.53329 0.00000 0.00000 0.18677 0.00000
|
|
248 7PZ 0.05035 0.00000 0.00000 0.16921 0.00000
|
|
249 8PX 0.00000 1.01604 -0.02645 0.00000 -0.58819
|
|
250 8PY -2.86713 0.00000 0.00000 -0.03384 0.00000
|
|
251 8PZ 0.19922 0.00000 0.00000 -0.49581 0.00000
|
|
252 9PX 0.00000 0.40998 -0.13719 0.00000 -0.26330
|
|
253 9PY -1.44012 0.00000 0.00000 0.03091 0.00000
|
|
254 9PZ 0.33484 0.00000 0.00000 -0.18503 0.00000
|
|
255 10D 0 -0.09434 0.00000 0.00000 0.00711 0.00000
|
|
256 10D+1 0.00000 0.11483 -0.04779 0.00000 -0.04447
|
|
257 10D-1 0.03846 0.00000 0.00000 -0.02510 0.00000
|
|
258 10D+2 0.04177 0.00000 0.00000 0.04017 0.00000
|
|
259 10D-2 0.00000 -0.01744 -0.04027 0.00000 -0.00338
|
|
260 11D 0 0.71881 0.00000 0.00000 -0.05490 0.00000
|
|
261 11D+1 0.00000 -0.77050 0.34334 0.00000 0.36087
|
|
262 11D-1 -0.19555 0.00000 0.00000 0.21316 0.00000
|
|
263 11D+2 -0.24396 0.00000 0.00000 -0.31032 0.00000
|
|
264 11D-2 0.00000 0.10678 0.32397 0.00000 0.06891
|
|
265 12D 0 1.09890 0.00000 0.00000 -0.09609 0.00000
|
|
266 12D+1 0.00000 0.16206 -0.15187 0.00000 -0.20873
|
|
267 12D-1 -0.52153 0.00000 0.00000 -0.08327 0.00000
|
|
268 12D+2 0.87902 0.00000 0.00000 -0.30355 0.00000
|
|
269 12D-2 0.00000 0.66110 -0.22936 0.00000 -0.56815
|
|
270 13F 0 -0.04859 0.00000 0.00000 -0.00621 0.00000
|
|
271 13F+1 0.00000 0.04016 -0.01877 0.00000 -0.02074
|
|
272 13F-1 0.01992 0.00000 0.00000 -0.00729 0.00000
|
|
273 13F+2 -0.01293 0.00000 0.00000 0.02985 0.00000
|
|
274 13F-2 0.00000 0.03436 0.00126 0.00000 0.00861
|
|
275 13F+3 0.00000 0.00183 -0.02370 0.00000 -0.01763
|
|
276 13F-3 0.04859 0.00000 0.00000 0.02092 0.00000
|
|
277 14F 0 0.80394 0.00000 0.00000 -0.00251 0.00000
|
|
278 14F+1 0.00000 -0.51004 0.09198 0.00000 0.25274
|
|
279 14F-1 0.21394 0.00000 0.00000 -0.00997 0.00000
|
|
280 14F+2 0.29466 0.00000 0.00000 -0.37447 0.00000
|
|
281 14F-2 0.00000 -0.22667 -0.03208 0.00000 -0.14959
|
|
282 14F+3 0.00000 -0.26506 0.13715 0.00000 0.29108
|
|
283 14F-3 -0.20097 0.00000 0.00000 -0.30551 0.00000
|
|
284 15G 0 0.00038 0.00000 0.00000 -0.00437 0.00000
|
|
285 15G+1 0.00000 -0.00582 0.00159 0.00000 -0.00496
|
|
286 15G-1 0.01852 0.00000 0.00000 -0.00565 0.00000
|
|
287 15G+2 -0.00464 0.00000 0.00000 0.00282 0.00000
|
|
288 15G-2 0.00000 -0.00363 -0.01133 0.00000 0.00045
|
|
289 15G+3 0.00000 -0.00818 -0.00518 0.00000 0.00246
|
|
290 15G-3 0.01198 0.00000 0.00000 0.00032 0.00000
|
|
291 15G+4 -0.00992 0.00000 0.00000 0.00429 0.00000
|
|
292 15G-4 0.00000 -0.01731 -0.00458 0.00000 0.00692
|
|
136 137 138 139 140
|
|
(A1)--V (B1)--V (A2)--V (B2)--V (B2)--V
|
|
Eigenvalues -- 6.24937 6.27098 6.31036 6.49764 6.60450
|
|
1 1 O 1S -0.01879 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.03486 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.06994 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.32926 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.79002 0.00000 0.00000 0.00000 0.00000
|
|
6 6S -1.38882 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.03212 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.03014 -0.00109
|
|
9 7PZ 0.00300 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.62782 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.90987 -0.07506
|
|
12 8PZ 0.24344 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 -1.81574 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 -2.92102 0.14560
|
|
15 9PZ -1.46518 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 -2.17269 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 -2.22630 0.69373
|
|
18 10PZ 0.56909 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 -0.31264 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 -0.67841 -0.01035
|
|
21 11PZ 0.20186 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 -0.00438 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.02566 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.04613 -0.00544
|
|
25 12D+2 -0.00226 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 -0.00863 0.00000 0.00000
|
|
27 13D 0 0.00732 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 -0.06598 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 -0.17992 0.00546
|
|
30 13D+2 0.04255 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 -0.00141 0.00000 0.00000
|
|
32 14D 0 0.45935 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 1.44532 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 2.44076 -0.21748
|
|
35 14D+2 0.04351 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 -0.39856 0.00000 0.00000
|
|
37 15D 0 -0.10228 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 1.59705 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 1.95100 -0.46387
|
|
40 15D+2 0.18788 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 -0.62188 0.00000 0.00000
|
|
42 16F 0 -0.00073 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00454 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 -0.00697 -0.00311
|
|
45 16F+2 0.00167 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00488 0.00000 0.00000
|
|
47 16F+3 0.00000 -0.00022 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00205 0.03276
|
|
49 17F 0 -0.04341 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.02369 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.17552 0.00351
|
|
52 17F+2 -0.02044 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 -0.07456 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00714 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 -0.01675 -0.27966
|
|
56 18F 0 0.01430 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 -1.08220 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 -1.68948 0.28238
|
|
59 18F+2 -0.22364 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.68055 0.00000 0.00000
|
|
61 18F+3 0.00000 -0.03842 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.04255 -0.06787
|
|
63 19G 0 0.02384 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 -0.01350 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 -0.00748 0.00692
|
|
66 19G+2 0.00704 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00185 0.00000 0.00000
|
|
68 19G+3 0.00000 0.04817 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00626 -0.10010
|
|
70 19G+4 0.04230 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.01394 0.00000 0.00000
|
|
72 20G 0 -0.17696 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.21876 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.23105 -0.08107
|
|
75 20G+2 -0.04050 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 -0.03156 0.00000 0.00000
|
|
77 20G+3 0.00000 -0.43574 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 -0.06708 0.97173
|
|
79 20G+4 -0.36963 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 -0.12493 0.00000 0.00000
|
|
81 21H 0 0.00542 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 -0.01938 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 -0.02715 0.00553
|
|
84 21H+2 -0.01351 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.01936 0.00000 0.00000
|
|
86 21H+3 0.00000 -0.00806 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00312 0.00568
|
|
88 21H+4 -0.00165 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 -0.00108 0.00000 0.00000
|
|
90 21H+5 0.00000 -0.00041 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00058 -0.00093
|
|
92 2 C 1S 0.05760 0.00000 0.00000 0.00000 0.00000
|
|
93 2S -0.37625 0.00000 0.00000 0.00000 0.00000
|
|
94 3S -0.71376 0.00000 0.00000 0.00000 0.00000
|
|
95 4S -3.00812 0.00000 0.00000 0.00000 0.00000
|
|
96 5S 14.80296 0.00000 0.00000 0.00000 0.00000
|
|
97 6S 2.00524 0.00000 0.00000 0.00000 0.00000
|
|
98 7PX 0.00000 0.01763 0.00000 0.00000 0.00000
|
|
99 7PY 0.00000 0.00000 0.00000 -0.05480 0.00973
|
|
100 7PZ 0.12154 0.00000 0.00000 0.00000 0.00000
|
|
101 8PX 0.00000 -0.43296 0.00000 0.00000 0.00000
|
|
102 8PY 0.00000 0.00000 0.00000 2.54740 -0.07086
|
|
103 8PZ 1.30624 0.00000 0.00000 0.00000 0.00000
|
|
104 9PX 0.00000 1.33546 0.00000 0.00000 0.00000
|
|
105 9PY 0.00000 0.00000 0.00000 -15.32145 4.62737
|
|
106 9PZ -5.20934 0.00000 0.00000 0.00000 0.00000
|
|
107 10PX 0.00000 -0.16304 0.00000 0.00000 0.00000
|
|
108 10PY 0.00000 0.00000 0.00000 -10.06550 1.14170
|
|
109 10PZ -0.74885 0.00000 0.00000 0.00000 0.00000
|
|
110 11PX 0.00000 0.13260 0.00000 0.00000 0.00000
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|
111 11PY 0.00000 0.00000 0.00000 0.62035 0.17764
|
|
112 11PZ -0.13935 0.00000 0.00000 0.00000 0.00000
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|
113 12D 0 0.00286 0.00000 0.00000 0.00000 0.00000
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114 12D+1 0.00000 0.00107 0.00000 0.00000 0.00000
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115 12D-1 0.00000 0.00000 0.00000 0.02808 0.03111
|
|
116 12D+2 -0.07869 0.00000 0.00000 0.00000 0.00000
|
|
117 12D-2 0.00000 0.00000 0.02205 0.00000 0.00000
|
|
118 13D 0 0.16487 0.00000 0.00000 0.00000 0.00000
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119 13D+1 0.00000 -0.42591 0.00000 0.00000 0.00000
|
|
120 13D-1 0.00000 0.00000 0.00000 -1.07045 -0.04224
|
|
121 13D+2 1.37197 0.00000 0.00000 0.00000 0.00000
|
|
122 13D-2 0.00000 0.00000 0.23831 0.00000 0.00000
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123 14D 0 -2.24896 0.00000 0.00000 0.00000 0.00000
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124 14D+1 0.00000 3.91650 0.00000 0.00000 0.00000
|
|
125 14D-1 0.00000 0.00000 0.00000 16.65189 -1.64136
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126 14D+2 -5.12283 0.00000 0.00000 0.00000 0.00000
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127 14D-2 0.00000 0.00000 -1.10053 0.00000 0.00000
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128 15D 0 -0.33625 0.00000 0.00000 0.00000 0.00000
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129 15D+1 0.00000 0.80775 0.00000 0.00000 0.00000
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130 15D-1 0.00000 0.00000 0.00000 4.46226 -0.34655
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131 15D+2 -1.22152 0.00000 0.00000 0.00000 0.00000
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132 15D-2 0.00000 0.00000 -0.34925 0.00000 0.00000
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133 16F 0 0.08231 0.00000 0.00000 0.00000 0.00000
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134 16F+1 0.00000 -0.06736 0.00000 0.00000 0.00000
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135 16F-1 0.00000 0.00000 0.00000 0.01448 0.10984
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136 16F+2 0.00236 0.00000 0.00000 0.00000 0.00000
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137 16F-2 0.00000 0.00000 0.05071 0.00000 0.00000
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138 16F+3 0.00000 0.03987 0.00000 0.00000 0.00000
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139 16F-3 0.00000 0.00000 0.00000 -0.14427 0.01021
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140 17F 0 -0.51027 0.00000 0.00000 0.00000 0.00000
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141 17F+1 0.00000 0.93754 0.00000 0.00000 0.00000
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142 17F-1 0.00000 0.00000 0.00000 0.56189 -1.00955
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143 17F+2 0.54630 0.00000 0.00000 0.00000 0.00000
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144 17F-2 0.00000 0.00000 -0.55405 0.00000 0.00000
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145 17F+3 0.00000 -0.42806 0.00000 0.00000 0.00000
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146 17F-3 0.00000 0.00000 0.00000 1.95074 -0.57629
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147 18F 0 1.08890 0.00000 0.00000 0.00000 0.00000
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148 18F+1 0.00000 0.58159 0.00000 0.00000 0.00000
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149 18F-1 0.00000 0.00000 0.00000 -2.02079 -0.45093
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|
150 18F+2 1.01574 0.00000 0.00000 0.00000 0.00000
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|
151 18F-2 0.00000 0.00000 1.28373 0.00000 0.00000
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|
152 18F+3 0.00000 0.53773 0.00000 0.00000 0.00000
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|
153 18F-3 0.00000 0.00000 0.00000 0.94152 -0.48233
|
|
154 19G 0 0.00922 0.00000 0.00000 0.00000 0.00000
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|
155 19G+1 0.00000 -0.04186 0.00000 0.00000 0.00000
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|
156 19G-1 0.00000 0.00000 0.00000 -0.05946 0.04168
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|
157 19G+2 0.05095 0.00000 0.00000 0.00000 0.00000
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|
158 19G-2 0.00000 0.00000 -0.10329 0.00000 0.00000
|
|
159 19G+3 0.00000 -0.07369 0.00000 0.00000 0.00000
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|
160 19G-3 0.00000 0.00000 0.00000 -0.02365 -0.01221
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|
161 19G+4 -0.00995 0.00000 0.00000 0.00000 0.00000
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|
162 19G-4 0.00000 0.00000 0.03621 0.00000 0.00000
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|
163 20G 0 0.01252 0.00000 0.00000 0.00000 0.00000
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|
164 20G+1 0.00000 1.16336 0.00000 0.00000 0.00000
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|
165 20G-1 0.00000 0.00000 0.00000 1.89368 0.18439
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|
166 20G+2 -0.12549 0.00000 0.00000 0.00000 0.00000
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|
167 20G-2 0.00000 0.00000 1.51303 0.00000 0.00000
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|
168 20G+3 0.00000 -0.00252 0.00000 0.00000 0.00000
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|
169 20G-3 0.00000 0.00000 0.00000 -1.13585 0.85435
|
|
170 20G+4 0.64866 0.00000 0.00000 0.00000 0.00000
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|
171 20G-4 0.00000 0.00000 0.53938 0.00000 0.00000
|
|
172 21H 0 -0.07764 0.00000 0.00000 0.00000 0.00000
|
|
173 21H+1 0.00000 0.05780 0.00000 0.00000 0.00000
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|
174 21H-1 0.00000 0.00000 0.00000 0.24149 0.05832
|
|
175 21H+2 -0.02336 0.00000 0.00000 0.00000 0.00000
|
|
176 21H-2 0.00000 0.00000 0.05379 0.00000 0.00000
|
|
177 21H+3 0.00000 0.11682 0.00000 0.00000 0.00000
|
|
178 21H-3 0.00000 0.00000 0.00000 0.16316 -0.09462
|
|
179 21H+4 -0.00937 0.00000 0.00000 0.00000 0.00000
|
|
180 21H-4 0.00000 0.00000 -0.13772 0.00000 0.00000
|
|
181 21H+5 0.00000 -0.11132 0.00000 0.00000 0.00000
|
|
182 21H-5 0.00000 0.00000 0.00000 0.02943 0.00981
|
|
183 3 H 1S 0.01994 0.00000 0.00000 0.03617 0.01139
|
|
184 2S 0.09966 0.00000 0.00000 -0.52846 -0.07057
|
|
185 3S -6.25949 0.00000 0.00000 17.16363 -2.86479
|
|
186 4S -3.03200 0.00000 0.00000 8.05765 -1.47805
|
|
187 5S -0.03435 0.00000 0.00000 -0.64193 -0.03128
|
|
188 6PX 0.00000 0.11744 0.11973 0.00000 0.00000
|
|
189 6PY 0.00727 0.00000 0.00000 0.01887 -0.00180
|
|
190 6PZ -0.09096 0.00000 0.00000 -0.08616 -0.06657
|
|
191 7PX 0.00000 -0.95872 -0.98163 0.00000 0.00000
|
|
192 7PY -0.07533 0.00000 0.00000 0.02380 -0.02364
|
|
193 7PZ 0.77277 0.00000 0.00000 0.66628 0.60902
|
|
194 8PX 0.00000 1.22442 1.27392 0.00000 0.00000
|
|
195 8PY 1.65384 0.00000 0.00000 -7.69757 0.96135
|
|
196 8PZ -2.59863 0.00000 0.00000 2.02660 -2.19516
|
|
197 9PX 0.00000 0.58101 0.54736 0.00000 0.00000
|
|
198 9PY 0.91285 0.00000 0.00000 -3.58280 0.54283
|
|
199 9PZ -1.31422 0.00000 0.00000 1.25155 -0.78250
|
|
200 10D 0 0.01541 0.00000 0.00000 -0.04363 0.04131
|
|
201 10D+1 0.00000 0.05355 -0.05044 0.00000 0.00000
|
|
202 10D-1 0.08086 0.00000 0.00000 0.02792 -0.03012
|
|
203 10D+2 -0.00214 0.00000 0.00000 0.09954 0.00516
|
|
204 10D-2 0.00000 -0.04297 -0.11647 0.00000 0.00000
|
|
205 11D 0 -0.10694 0.00000 0.00000 0.21183 -0.25699
|
|
206 11D+1 0.00000 -0.41884 0.37299 0.00000 0.00000
|
|
207 11D-1 -0.50677 0.00000 0.00000 -0.58206 0.26619
|
|
208 11D+2 0.10151 0.00000 0.00000 -1.12088 0.00858
|
|
209 11D-2 0.00000 0.32844 0.87604 0.00000 0.00000
|
|
210 12D 0 -0.60426 0.00000 0.00000 -0.93673 -0.65966
|
|
211 12D+1 0.00000 0.39889 0.55800 0.00000 0.00000
|
|
212 12D-1 0.78405 0.00000 0.00000 -0.34668 0.88943
|
|
213 12D+2 -0.07506 0.00000 0.00000 -0.90598 0.15178
|
|
214 12D-2 0.00000 -0.95817 -0.70782 0.00000 0.00000
|
|
215 13F 0 0.03471 0.00000 0.00000 -0.06521 -0.00355
|
|
216 13F+1 0.00000 0.00563 -0.03822 0.00000 0.00000
|
|
217 13F-1 0.02689 0.00000 0.00000 0.01828 -0.02490
|
|
218 13F+2 0.03889 0.00000 0.00000 -0.05751 -0.00044
|
|
219 13F-2 0.00000 -0.02083 0.00930 0.00000 0.00000
|
|
220 13F+3 0.00000 0.01672 -0.03332 0.00000 0.00000
|
|
221 13F-3 0.00265 0.00000 0.00000 0.03697 0.00759
|
|
222 14F 0 -0.40867 0.00000 0.00000 0.34020 0.01577
|
|
223 14F+1 0.00000 -0.06000 0.45516 0.00000 0.00000
|
|
224 14F-1 0.00181 0.00000 0.00000 0.04243 0.58951
|
|
225 14F+2 -0.28735 0.00000 0.00000 0.18185 0.18947
|
|
226 14F-2 0.00000 0.08583 -0.35272 0.00000 0.00000
|
|
227 14F+3 0.00000 -0.43255 0.27253 0.00000 0.00000
|
|
228 14F-3 -0.00468 0.00000 0.00000 -0.01543 -0.07918
|
|
229 15G 0 0.00489 0.00000 0.00000 0.00127 -0.00800
|
|
230 15G+1 0.00000 -0.00446 -0.00038 0.00000 0.00000
|
|
231 15G-1 0.01075 0.00000 0.00000 0.00810 0.00597
|
|
232 15G+2 0.00771 0.00000 0.00000 -0.00470 0.01540
|
|
233 15G-2 0.00000 -0.00072 -0.00433 0.00000 0.00000
|
|
234 15G+3 0.00000 -0.01291 -0.01684 0.00000 0.00000
|
|
235 15G-3 -0.00410 0.00000 0.00000 -0.00103 -0.00580
|
|
236 15G+4 0.00345 0.00000 0.00000 0.00433 0.00252
|
|
237 15G-4 0.00000 0.00374 -0.00337 0.00000 0.00000
|
|
238 4 H 1S 0.01994 0.00000 0.00000 -0.03617 -0.01139
|
|
239 2S 0.09966 0.00000 0.00000 0.52846 0.07057
|
|
240 3S -6.25949 0.00000 0.00000 -17.16363 2.86479
|
|
241 4S -3.03200 0.00000 0.00000 -8.05765 1.47805
|
|
242 5S -0.03435 0.00000 0.00000 0.64193 0.03128
|
|
243 6PX 0.00000 0.11744 -0.11973 0.00000 0.00000
|
|
244 6PY -0.00727 0.00000 0.00000 0.01887 -0.00180
|
|
245 6PZ -0.09096 0.00000 0.00000 0.08616 0.06657
|
|
246 7PX 0.00000 -0.95872 0.98163 0.00000 0.00000
|
|
247 7PY 0.07533 0.00000 0.00000 0.02380 -0.02364
|
|
248 7PZ 0.77277 0.00000 0.00000 -0.66628 -0.60902
|
|
249 8PX 0.00000 1.22442 -1.27392 0.00000 0.00000
|
|
250 8PY -1.65384 0.00000 0.00000 -7.69757 0.96135
|
|
251 8PZ -2.59863 0.00000 0.00000 -2.02660 2.19516
|
|
252 9PX 0.00000 0.58101 -0.54736 0.00000 0.00000
|
|
253 9PY -0.91285 0.00000 0.00000 -3.58280 0.54283
|
|
254 9PZ -1.31422 0.00000 0.00000 -1.25155 0.78250
|
|
255 10D 0 0.01541 0.00000 0.00000 0.04363 -0.04131
|
|
256 10D+1 0.00000 0.05355 0.05044 0.00000 0.00000
|
|
257 10D-1 -0.08086 0.00000 0.00000 0.02792 -0.03012
|
|
258 10D+2 -0.00214 0.00000 0.00000 -0.09954 -0.00516
|
|
259 10D-2 0.00000 0.04297 -0.11647 0.00000 0.00000
|
|
260 11D 0 -0.10694 0.00000 0.00000 -0.21183 0.25699
|
|
261 11D+1 0.00000 -0.41884 -0.37299 0.00000 0.00000
|
|
262 11D-1 0.50677 0.00000 0.00000 -0.58206 0.26619
|
|
263 11D+2 0.10151 0.00000 0.00000 1.12088 -0.00858
|
|
264 11D-2 0.00000 -0.32844 0.87604 0.00000 0.00000
|
|
265 12D 0 -0.60426 0.00000 0.00000 0.93673 0.65966
|
|
266 12D+1 0.00000 0.39889 -0.55800 0.00000 0.00000
|
|
267 12D-1 -0.78405 0.00000 0.00000 -0.34668 0.88943
|
|
268 12D+2 -0.07506 0.00000 0.00000 0.90598 -0.15178
|
|
269 12D-2 0.00000 0.95817 -0.70782 0.00000 0.00000
|
|
270 13F 0 0.03471 0.00000 0.00000 0.06521 0.00355
|
|
271 13F+1 0.00000 0.00563 0.03822 0.00000 0.00000
|
|
272 13F-1 -0.02689 0.00000 0.00000 0.01828 -0.02490
|
|
273 13F+2 0.03889 0.00000 0.00000 0.05751 0.00044
|
|
274 13F-2 0.00000 0.02083 0.00930 0.00000 0.00000
|
|
275 13F+3 0.00000 0.01672 0.03332 0.00000 0.00000
|
|
276 13F-3 -0.00265 0.00000 0.00000 0.03697 0.00759
|
|
277 14F 0 -0.40867 0.00000 0.00000 -0.34020 -0.01577
|
|
278 14F+1 0.00000 -0.06000 -0.45516 0.00000 0.00000
|
|
279 14F-1 -0.00181 0.00000 0.00000 0.04243 0.58951
|
|
280 14F+2 -0.28735 0.00000 0.00000 -0.18185 -0.18947
|
|
281 14F-2 0.00000 -0.08583 -0.35272 0.00000 0.00000
|
|
282 14F+3 0.00000 -0.43255 -0.27253 0.00000 0.00000
|
|
283 14F-3 0.00468 0.00000 0.00000 -0.01543 -0.07918
|
|
284 15G 0 0.00489 0.00000 0.00000 -0.00127 0.00800
|
|
285 15G+1 0.00000 -0.00446 0.00038 0.00000 0.00000
|
|
286 15G-1 -0.01075 0.00000 0.00000 0.00810 0.00597
|
|
287 15G+2 0.00771 0.00000 0.00000 0.00470 -0.01540
|
|
288 15G-2 0.00000 0.00072 -0.00433 0.00000 0.00000
|
|
289 15G+3 0.00000 -0.01291 0.01684 0.00000 0.00000
|
|
290 15G-3 0.00410 0.00000 0.00000 -0.00103 -0.00580
|
|
291 15G+4 0.00345 0.00000 0.00000 -0.00433 -0.00252
|
|
292 15G-4 0.00000 -0.00374 -0.00337 0.00000 0.00000
|
|
141 142 143 144 145
|
|
(A1)--V (B1)--V (B2)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 6.81016 6.81937 6.91538 7.09911 7.12941
|
|
1 1 O 1S -0.02234 0.00000 0.00000 0.00000 0.03385
|
|
2 2S 0.00064 0.00000 0.00000 0.00000 -0.03685
|
|
3 3S -0.27262 0.00000 0.00000 0.00000 0.12949
|
|
4 4S 1.49915 0.00000 0.00000 0.00000 1.95879
|
|
5 5S 0.47509 0.00000 0.00000 0.00000 -24.82683
|
|
6 6S -0.95573 0.00000 0.00000 0.00000 -13.53410
|
|
7 7PX 0.00000 0.00874 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00077 0.01086 0.00000
|
|
9 7PZ -0.05119 0.00000 0.00000 0.00000 0.00171
|
|
10 8PX 0.00000 -0.00310 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.09895 0.48179 0.00000
|
|
12 8PZ -0.34777 0.00000 0.00000 0.00000 -1.71534
|
|
13 9PX 0.00000 0.10165 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 -0.28330 -1.77907 0.00000
|
|
15 9PZ -0.42536 0.00000 0.00000 0.00000 10.26423
|
|
16 10PX 0.00000 -0.21238 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 -0.32111 -4.36443 0.00000
|
|
18 10PZ 0.47177 0.00000 0.00000 0.00000 13.25497
|
|
19 11PX 0.00000 -0.07463 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 -0.26254 -0.66870 0.00000
|
|
21 11PZ 0.32551 0.00000 0.00000 0.00000 1.50485
|
|
22 12D 0 -0.00439 0.00000 0.00000 0.00000 -0.02926
|
|
23 12D+1 0.00000 -0.01158 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00522 0.00923 0.00000
|
|
25 12D+2 0.01377 0.00000 0.00000 0.00000 0.00285
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.08536 0.00000 0.00000 0.00000 0.21225
|
|
28 13D+1 0.00000 0.13083 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.03030 0.06633 0.00000
|
|
30 13D+2 -0.08946 0.00000 0.00000 0.00000 -0.09180
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.10901 0.00000 0.00000 0.00000 -4.38291
|
|
33 14D+1 0.00000 -0.10919 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.51610 1.68013 0.00000
|
|
35 14D+2 0.25049 0.00000 0.00000 0.00000 -0.22054
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 -0.41808 0.00000 0.00000 0.00000 -3.95444
|
|
38 15D+1 0.00000 0.30761 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.79678 2.92166 0.00000
|
|
40 15D+2 0.16715 0.00000 0.00000 0.00000 -0.38060
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.01951 0.00000 0.00000 0.00000 0.00792
|
|
43 16F+1 0.00000 0.02277 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 -0.00038 0.04187 0.00000
|
|
45 16F+2 -0.06020 0.00000 0.00000 0.00000 0.00059
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 -0.06698 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 -0.05760 -0.07439 0.00000
|
|
49 17F 0 -0.20240 0.00000 0.00000 0.00000 -0.18541
|
|
50 17F+1 0.00000 -0.22885 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.04073 -0.29240 0.00000
|
|
52 17F+2 0.57588 0.00000 0.00000 0.00000 -0.01649
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.58784 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.51130 0.66635 0.00000
|
|
56 18F 0 0.29523 0.00000 0.00000 0.00000 1.90252
|
|
57 18F+1 0.00000 -0.07335 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 -0.78634 -1.55984 0.00000
|
|
59 18F+2 -0.43942 0.00000 0.00000 0.00000 0.43955
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 -0.04265 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 -0.23455 -0.37082 0.00000
|
|
63 19G 0 -0.00009 0.00000 0.00000 0.00000 0.02883
|
|
64 19G+1 0.00000 -0.01597 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 -0.01757 -0.06318 0.00000
|
|
66 19G+2 0.01899 0.00000 0.00000 0.00000 -0.00296
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.07210 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 -0.01677 -0.01369 0.00000
|
|
70 19G+4 -0.02481 0.00000 0.00000 0.00000 0.00408
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00212 0.00000 0.00000 0.00000 -0.54798
|
|
73 20G+1 0.00000 0.17182 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.21083 0.87548 0.00000
|
|
75 20G+2 -0.23854 0.00000 0.00000 0.00000 -0.00321
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 -0.73523 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.15159 0.13017 0.00000
|
|
79 20G+4 0.24507 0.00000 0.00000 0.00000 -0.04643
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.01541 0.00000 0.00000 0.00000 0.03916
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82 21H+1 0.00000 0.00241 0.00000 0.00000 0.00000
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83 21H-1 0.00000 0.00000 -0.02227 -0.02725 0.00000
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84 21H+2 -0.01872 0.00000 0.00000 0.00000 0.01130
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 -0.00821 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 -0.00330 0.00091 0.00000
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88 21H+4 0.00822 0.00000 0.00000 0.00000 -0.00233
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00115 0.00000 0.00000 0.00000
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91 21H-5 0.00000 0.00000 0.00014 0.00186 0.00000
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92 2 C 1S -0.02840 0.00000 0.00000 0.00000 0.01513
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93 2S 0.04852 0.00000 0.00000 0.00000 -0.14326
|
|
94 3S -0.67755 0.00000 0.00000 0.00000 -0.52756
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95 4S 6.15972 0.00000 0.00000 0.00000 0.51029
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|
96 5S -5.56364 0.00000 0.00000 0.00000 5.76760
|
|
97 6S -0.15232 0.00000 0.00000 0.00000 0.82092
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|
98 7PX 0.00000 0.14361 0.00000 0.00000 0.00000
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99 7PY 0.00000 0.00000 0.18803 0.19157 0.00000
|
|
100 7PZ -0.02862 0.00000 0.00000 0.00000 0.06509
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|
101 8PX 0.00000 -0.40626 0.00000 0.00000 0.00000
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|
102 8PY 0.00000 0.00000 -2.97434 -1.99437 0.00000
|
|
103 8PZ -0.20651 0.00000 0.00000 0.00000 -4.33047
|
|
104 9PX 0.00000 2.73714 0.00000 0.00000 0.00000
|
|
105 9PY 0.00000 0.00000 19.47062 21.96895 0.00000
|
|
106 9PZ -0.82179 0.00000 0.00000 0.00000 32.45163
|
|
107 10PX 0.00000 0.53739 0.00000 0.00000 0.00000
|
|
108 10PY 0.00000 0.00000 9.74315 8.88254 0.00000
|
|
109 10PZ 2.61078 0.00000 0.00000 0.00000 11.55824
|
|
110 11PX 0.00000 0.04028 0.00000 0.00000 0.00000
|
|
111 11PY 0.00000 0.00000 0.40113 0.35419 0.00000
|
|
112 11PZ -0.18135 0.00000 0.00000 0.00000 0.24891
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|
113 12D 0 0.01655 0.00000 0.00000 0.00000 -0.06752
|
|
114 12D+1 0.00000 0.01390 0.00000 0.00000 0.00000
|
|
115 12D-1 0.00000 0.00000 0.01850 0.11295 0.00000
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|
116 12D+2 0.10206 0.00000 0.00000 0.00000 -0.03319
|
|
117 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 13D 0 0.43069 0.00000 0.00000 0.00000 0.36702
|
|
119 13D+1 0.00000 -0.01729 0.00000 0.00000 0.00000
|
|
120 13D-1 0.00000 0.00000 -0.53455 -0.60870 0.00000
|
|
121 13D+2 -0.68469 0.00000 0.00000 0.00000 0.35566
|
|
122 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 14D 0 -1.06029 0.00000 0.00000 0.00000 10.05184
|
|
124 14D+1 0.00000 -0.79660 0.00000 0.00000 0.00000
|
|
125 14D-1 0.00000 0.00000 -5.53559 -4.22691 0.00000
|
|
126 14D+2 1.62989 0.00000 0.00000 0.00000 4.83707
|
|
127 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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128 15D 0 -0.53688 0.00000 0.00000 0.00000 2.73761
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129 15D+1 0.00000 -0.06966 0.00000 0.00000 0.00000
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130 15D-1 0.00000 0.00000 -2.35105 -0.47482 0.00000
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131 15D+2 0.30366 0.00000 0.00000 0.00000 1.31947
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|
132 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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133 16F 0 0.05169 0.00000 0.00000 0.00000 -0.05522
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134 16F+1 0.00000 -0.06720 0.00000 0.00000 0.00000
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135 16F-1 0.00000 0.00000 -0.02480 -0.09114 0.00000
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136 16F+2 0.07168 0.00000 0.00000 0.00000 0.11916
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137 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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138 16F+3 0.00000 0.04595 0.00000 0.00000 0.00000
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139 16F-3 0.00000 0.00000 0.15182 -0.01596 0.00000
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140 17F 0 -0.41290 0.00000 0.00000 0.00000 2.47660
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141 17F+1 0.00000 0.13277 0.00000 0.00000 0.00000
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142 17F-1 0.00000 0.00000 0.61838 1.10583 0.00000
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143 17F+2 0.07560 0.00000 0.00000 0.00000 -2.56129
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|
144 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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145 17F+3 0.00000 -0.84375 0.00000 0.00000 0.00000
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|
146 17F-3 0.00000 0.00000 -2.06240 -1.57875 0.00000
|
|
147 18F 0 -0.19654 0.00000 0.00000 0.00000 2.33828
|
|
148 18F+1 0.00000 -0.24029 0.00000 0.00000 0.00000
|
|
149 18F-1 0.00000 0.00000 -1.90692 2.02631 0.00000
|
|
150 18F+2 -0.95115 0.00000 0.00000 0.00000 -0.93135
|
|
151 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 18F+3 0.00000 -0.64061 0.00000 0.00000 0.00000
|
|
153 18F-3 0.00000 0.00000 -2.14122 -0.83006 0.00000
|
|
154 19G 0 0.04885 0.00000 0.00000 0.00000 0.06517
|
|
155 19G+1 0.00000 -0.01042 0.00000 0.00000 0.00000
|
|
156 19G-1 0.00000 0.00000 0.07924 0.01668 0.00000
|
|
157 19G+2 -0.04827 0.00000 0.00000 0.00000 -0.03594
|
|
158 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 19G+3 0.00000 0.10649 0.00000 0.00000 0.00000
|
|
160 19G-3 0.00000 0.00000 0.03182 0.15887 0.00000
|
|
161 19G+4 0.08483 0.00000 0.00000 0.00000 -0.05095
|
|
162 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
163 20G 0 -1.10096 0.00000 0.00000 0.00000 3.02475
|
|
164 20G+1 0.00000 0.04225 0.00000 0.00000 0.00000
|
|
165 20G-1 0.00000 0.00000 1.18867 2.35408 0.00000
|
|
166 20G+2 -0.56019 0.00000 0.00000 0.00000 1.77261
|
|
167 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 20G+3 0.00000 -0.30355 0.00000 0.00000 0.00000
|
|
169 20G-3 0.00000 0.00000 1.14548 0.77447 0.00000
|
|
170 20G+4 -0.76287 0.00000 0.00000 0.00000 -0.04840
|
|
171 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
172 21H 0 0.09784 0.00000 0.00000 0.00000 0.27642
|
|
173 21H+1 0.00000 -0.06215 0.00000 0.00000 0.00000
|
|
174 21H-1 0.00000 0.00000 -0.08551 0.19444 0.00000
|
|
175 21H+2 -0.10659 0.00000 0.00000 0.00000 -0.04718
|
|
176 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
177 21H+3 0.00000 0.08186 0.00000 0.00000 0.00000
|
|
178 21H-3 0.00000 0.00000 0.08616 -0.05624 0.00000
|
|
179 21H+4 -0.00584 0.00000 0.00000 0.00000 0.09092
|
|
180 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
181 21H+5 0.00000 0.16050 0.00000 0.00000 0.00000
|
|
182 21H-5 0.00000 0.00000 0.10979 0.11136 0.00000
|
|
183 3 H 1S 0.01542 0.00000 -0.05293 0.00059 0.03412
|
|
184 2S 0.09390 0.00000 0.24214 0.77435 0.15254
|
|
185 3S 1.53902 0.00000 -12.91385 -13.35994 10.57548
|
|
186 4S 0.63716 0.00000 -6.95133 -7.01159 4.57237
|
|
187 5S -0.04620 0.00000 -0.06140 0.09247 -0.03281
|
|
188 6PX 0.00000 -0.09819 0.00000 0.00000 0.00000
|
|
189 6PY 0.01695 0.00000 -0.14734 0.08885 0.05852
|
|
190 6PZ -0.09181 0.00000 -0.05776 0.02019 -0.01663
|
|
191 7PX 0.00000 0.85761 0.00000 0.00000 0.00000
|
|
192 7PY -0.19786 0.00000 1.16289 -1.02999 -0.35104
|
|
193 7PZ 0.81564 0.00000 0.67399 -0.03813 0.07396
|
|
194 8PX 0.00000 -1.54441 0.00000 0.00000 0.00000
|
|
195 8PY 0.64568 0.00000 3.29211 6.56367 -5.70391
|
|
196 8PZ -0.24073 0.00000 -5.89582 -4.45275 1.72253
|
|
197 9PX 0.00000 -0.53433 0.00000 0.00000 0.00000
|
|
198 9PY -0.32947 0.00000 2.08245 3.21615 -2.10663
|
|
199 9PZ -0.54308 0.00000 -2.80577 -2.28133 1.28091
|
|
200 10D 0 -0.08752 0.00000 0.00652 0.04146 0.10091
|
|
201 10D+1 0.00000 0.01387 0.00000 0.00000 0.00000
|
|
202 10D-1 -0.00161 0.00000 -0.11563 -0.14351 0.05157
|
|
203 10D+2 -0.03425 0.00000 -0.07870 -0.02898 0.08854
|
|
204 10D-2 0.00000 -0.01223 0.00000 0.00000 0.00000
|
|
205 11D 0 0.74180 0.00000 -0.03451 -0.33593 -0.95500
|
|
206 11D+1 0.00000 -0.06542 0.00000 0.00000 0.00000
|
|
207 11D-1 -0.07393 0.00000 1.15801 1.37011 -0.67463
|
|
208 11D+2 0.22996 0.00000 0.81116 0.26088 -0.96349
|
|
209 11D-2 0.00000 0.07426 0.00000 0.00000 0.00000
|
|
210 12D 0 -0.04188 0.00000 -1.34429 0.17334 -0.35096
|
|
211 12D+1 0.00000 -0.84873 0.00000 0.00000 0.00000
|
|
212 12D-1 1.07686 0.00000 1.30909 1.76082 -0.52642
|
|
213 12D+2 0.09228 0.00000 -0.24027 1.19761 -0.97491
|
|
214 12D-2 0.00000 0.76584 0.00000 0.00000 0.00000
|
|
215 13F 0 -0.02806 0.00000 0.02234 -0.00332 -0.02044
|
|
216 13F+1 0.00000 0.01792 0.00000 0.00000 0.00000
|
|
217 13F-1 -0.00358 0.00000 0.01976 -0.00105 -0.00620
|
|
218 13F+2 -0.02925 0.00000 0.03043 0.01221 -0.01577
|
|
219 13F-2 0.00000 -0.01486 0.00000 0.00000 0.00000
|
|
220 13F+3 0.00000 -0.01087 0.00000 0.00000 0.00000
|
|
221 13F-3 -0.00232 0.00000 -0.00930 -0.00961 0.00973
|
|
222 14F 0 0.54171 0.00000 -0.10320 0.39660 -0.20733
|
|
223 14F+1 0.00000 -0.29597 0.00000 0.00000 0.00000
|
|
224 14F-1 0.04448 0.00000 0.42064 0.31285 0.31208
|
|
225 14F+2 0.51922 0.00000 0.03934 0.43187 -0.13337
|
|
226 14F-2 0.00000 0.45024 0.00000 0.00000 0.00000
|
|
227 14F+3 0.00000 0.29068 0.00000 0.00000 0.00000
|
|
228 14F-3 0.04751 0.00000 0.08593 -0.03106 0.14367
|
|
229 15G 0 0.00850 0.00000 0.01486 0.00592 -0.00401
|
|
230 15G+1 0.00000 0.01365 0.00000 0.00000 0.00000
|
|
231 15G-1 -0.01096 0.00000 0.00742 -0.00211 0.02071
|
|
232 15G+2 0.01041 0.00000 0.02434 0.00901 -0.00125
|
|
233 15G-2 0.00000 0.01193 0.00000 0.00000 0.00000
|
|
234 15G+3 0.00000 0.01326 0.00000 0.00000 0.00000
|
|
235 15G-3 -0.00165 0.00000 -0.00647 -0.02093 0.00700
|
|
236 15G+4 -0.00119 0.00000 -0.00067 -0.00374 -0.00112
|
|
237 15G-4 0.00000 -0.00337 0.00000 0.00000 0.00000
|
|
238 4 H 1S 0.01542 0.00000 0.05293 -0.00059 0.03412
|
|
239 2S 0.09390 0.00000 -0.24214 -0.77435 0.15254
|
|
240 3S 1.53902 0.00000 12.91385 13.35994 10.57548
|
|
241 4S 0.63716 0.00000 6.95133 7.01159 4.57237
|
|
242 5S -0.04620 0.00000 0.06140 -0.09247 -0.03281
|
|
243 6PX 0.00000 -0.09819 0.00000 0.00000 0.00000
|
|
244 6PY -0.01695 0.00000 -0.14734 0.08885 -0.05852
|
|
245 6PZ -0.09181 0.00000 0.05776 -0.02019 -0.01663
|
|
246 7PX 0.00000 0.85761 0.00000 0.00000 0.00000
|
|
247 7PY 0.19786 0.00000 1.16289 -1.02999 0.35104
|
|
248 7PZ 0.81564 0.00000 -0.67399 0.03813 0.07396
|
|
249 8PX 0.00000 -1.54441 0.00000 0.00000 0.00000
|
|
250 8PY -0.64568 0.00000 3.29211 6.56367 5.70391
|
|
251 8PZ -0.24073 0.00000 5.89582 4.45275 1.72253
|
|
252 9PX 0.00000 -0.53433 0.00000 0.00000 0.00000
|
|
253 9PY 0.32947 0.00000 2.08245 3.21615 2.10663
|
|
254 9PZ -0.54308 0.00000 2.80577 2.28133 1.28091
|
|
255 10D 0 -0.08752 0.00000 -0.00652 -0.04146 0.10091
|
|
256 10D+1 0.00000 0.01387 0.00000 0.00000 0.00000
|
|
257 10D-1 0.00161 0.00000 -0.11563 -0.14351 -0.05157
|
|
258 10D+2 -0.03425 0.00000 0.07870 0.02898 0.08854
|
|
259 10D-2 0.00000 0.01223 0.00000 0.00000 0.00000
|
|
260 11D 0 0.74180 0.00000 0.03451 0.33593 -0.95500
|
|
261 11D+1 0.00000 -0.06542 0.00000 0.00000 0.00000
|
|
262 11D-1 0.07393 0.00000 1.15801 1.37011 0.67463
|
|
263 11D+2 0.22996 0.00000 -0.81116 -0.26088 -0.96349
|
|
264 11D-2 0.00000 -0.07426 0.00000 0.00000 0.00000
|
|
265 12D 0 -0.04188 0.00000 1.34429 -0.17334 -0.35096
|
|
266 12D+1 0.00000 -0.84873 0.00000 0.00000 0.00000
|
|
267 12D-1 -1.07686 0.00000 1.30909 1.76082 0.52642
|
|
268 12D+2 0.09228 0.00000 0.24027 -1.19761 -0.97491
|
|
269 12D-2 0.00000 -0.76584 0.00000 0.00000 0.00000
|
|
270 13F 0 -0.02806 0.00000 -0.02234 0.00332 -0.02044
|
|
271 13F+1 0.00000 0.01792 0.00000 0.00000 0.00000
|
|
272 13F-1 0.00358 0.00000 0.01976 -0.00105 0.00620
|
|
273 13F+2 -0.02925 0.00000 -0.03043 -0.01221 -0.01577
|
|
274 13F-2 0.00000 0.01486 0.00000 0.00000 0.00000
|
|
275 13F+3 0.00000 -0.01087 0.00000 0.00000 0.00000
|
|
276 13F-3 0.00232 0.00000 -0.00930 -0.00961 -0.00973
|
|
277 14F 0 0.54171 0.00000 0.10320 -0.39660 -0.20733
|
|
278 14F+1 0.00000 -0.29597 0.00000 0.00000 0.00000
|
|
279 14F-1 -0.04448 0.00000 0.42064 0.31285 -0.31208
|
|
280 14F+2 0.51922 0.00000 -0.03934 -0.43187 -0.13337
|
|
281 14F-2 0.00000 -0.45024 0.00000 0.00000 0.00000
|
|
282 14F+3 0.00000 0.29068 0.00000 0.00000 0.00000
|
|
283 14F-3 -0.04751 0.00000 0.08593 -0.03106 -0.14367
|
|
284 15G 0 0.00850 0.00000 -0.01486 -0.00592 -0.00401
|
|
285 15G+1 0.00000 0.01365 0.00000 0.00000 0.00000
|
|
286 15G-1 0.01096 0.00000 0.00742 -0.00211 -0.02071
|
|
287 15G+2 0.01041 0.00000 -0.02434 -0.00901 -0.00125
|
|
288 15G-2 0.00000 -0.01193 0.00000 0.00000 0.00000
|
|
289 15G+3 0.00000 0.01326 0.00000 0.00000 0.00000
|
|
290 15G-3 0.00165 0.00000 -0.00647 -0.02093 -0.00700
|
|
291 15G+4 -0.00119 0.00000 0.00067 0.00374 -0.00112
|
|
292 15G-4 0.00000 0.00337 0.00000 0.00000 0.00000
|
|
146 147 148 149 150
|
|
(B1)--V (A2)--V (B2)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 7.19139 7.19568 7.21535 7.24411 7.25587
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00657
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.04224
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.28815
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -1.11826
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.23838
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 -1.24505
|
|
7 7PX -0.01506 0.00000 0.00000 -0.02553 0.00000
|
|
8 7PY 0.00000 0.00000 -0.01748 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.04094
|
|
10 8PX -0.02247 0.00000 0.00000 -0.36069 0.00000
|
|
11 8PY 0.00000 0.00000 0.27916 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.39620
|
|
13 9PX -0.04532 0.00000 0.00000 0.92316 0.00000
|
|
14 9PY 0.00000 0.00000 -0.91247 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 -0.11778
|
|
16 10PX -0.02164 0.00000 0.00000 2.81703 0.00000
|
|
17 10PY 0.00000 0.00000 -4.13100 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 -0.24701
|
|
19 11PX 0.01150 0.00000 0.00000 0.42822 0.00000
|
|
20 11PY 0.00000 0.00000 0.08530 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.02118
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.00715
|
|
23 12D+1 0.01835 0.00000 0.00000 0.01088 0.00000
|
|
24 12D-1 0.00000 0.00000 0.03580 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.01184
|
|
26 12D-2 0.00000 0.02006 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.25207
|
|
28 13D+1 -0.22747 0.00000 0.00000 -0.32357 0.00000
|
|
29 13D-1 0.00000 0.00000 -0.22754 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 -0.14597
|
|
31 13D-2 0.00000 -0.28141 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.02594
|
|
33 14D+1 0.19336 0.00000 0.00000 -0.82044 0.00000
|
|
34 14D-1 0.00000 0.00000 1.31534 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.06078
|
|
36 14D-2 0.00000 -0.09478 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.79122
|
|
38 15D+1 -0.17333 0.00000 0.00000 -2.33030 0.00000
|
|
39 15D-1 0.00000 0.00000 2.40480 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 -0.15701
|
|
41 15D-2 0.00000 -0.20567 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.02705
|
|
43 16F+1 -0.02544 0.00000 0.00000 -0.02573 0.00000
|
|
44 16F-1 0.00000 0.00000 -0.02118 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 -0.04747
|
|
46 16F-2 0.00000 -0.04026 0.00000 0.00000 0.00000
|
|
47 16F+3 -0.06890 0.00000 0.00000 0.05838 0.00000
|
|
48 16F-3 0.00000 0.00000 0.04940 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 -0.21884
|
|
50 17F+1 0.28238 0.00000 0.00000 0.17333 0.00000
|
|
51 17F-1 0.00000 0.00000 0.37700 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.46503
|
|
53 17F-2 0.00000 0.39130 0.00000 0.00000 0.00000
|
|
54 17F+3 0.61727 0.00000 0.00000 -0.52668 0.00000
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55 17F-3 0.00000 0.00000 -0.46593 0.00000 0.00000
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56 18F 0 0.00000 0.00000 0.00000 0.00000 -0.53154
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57 18F+1 -0.01082 0.00000 0.00000 1.51753 0.00000
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58 18F-1 0.00000 0.00000 -1.49523 0.00000 0.00000
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59 18F+2 0.00000 0.00000 0.00000 0.00000 -0.07788
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60 18F-2 0.00000 0.30003 0.00000 0.00000 0.00000
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61 18F+3 -0.54130 0.00000 0.00000 0.44632 0.00000
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62 18F-3 0.00000 0.00000 0.16053 0.00000 0.00000
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63 19G 0 0.00000 0.00000 0.00000 0.00000 -0.06352
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64 19G+1 0.02127 0.00000 0.00000 0.09780 0.00000
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65 19G-1 0.00000 0.00000 -0.03555 0.00000 0.00000
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66 19G+2 0.00000 0.00000 0.00000 0.00000 0.01799
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67 19G-2 0.00000 0.03625 0.00000 0.00000 0.00000
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68 19G+3 -0.04848 0.00000 0.00000 0.04600 0.00000
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69 19G-3 0.00000 0.00000 -0.01316 0.00000 0.00000
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70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00549
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71 19G-4 0.00000 -0.01043 0.00000 0.00000 0.00000
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72 20G 0 0.00000 0.00000 0.00000 0.00000 0.68034
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73 20G+1 -0.22876 0.00000 0.00000 -1.14982 0.00000
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74 20G-1 0.00000 0.00000 0.47286 0.00000 0.00000
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75 20G+2 0.00000 0.00000 0.00000 0.00000 -0.22086
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76 20G-2 0.00000 -0.46575 0.00000 0.00000 0.00000
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77 20G+3 0.51402 0.00000 0.00000 -0.48111 0.00000
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78 20G-3 0.00000 0.00000 0.16609 0.00000 0.00000
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79 20G+4 0.00000 0.00000 0.00000 0.00000 -0.06525
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80 20G-4 0.00000 0.11325 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.01254
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82 21H+1 -0.00974 0.00000 0.00000 0.02639 0.00000
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83 21H-1 0.00000 0.00000 -0.04021 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 -0.00312
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85 21H-2 0.00000 0.00518 0.00000 0.00000 0.00000
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86 21H+3 -0.00030 0.00000 0.00000 -0.00901 0.00000
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87 21H-3 0.00000 0.00000 0.00597 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 -0.00277
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89 21H-4 0.00000 0.00519 0.00000 0.00000 0.00000
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90 21H+5 0.00088 0.00000 0.00000 -0.00140 0.00000
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91 21H-5 0.00000 0.00000 -0.00120 0.00000 0.00000
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92 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.04436
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93 2S 0.00000 0.00000 0.00000 0.00000 -0.17733
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94 3S 0.00000 0.00000 0.00000 0.00000 0.08781
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95 4S 0.00000 0.00000 0.00000 0.00000 -2.54308
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96 5S 0.00000 0.00000 0.00000 0.00000 -1.43946
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97 6S 0.00000 0.00000 0.00000 0.00000 0.00109
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98 7PX -0.00050 0.00000 0.00000 -0.22785 0.00000
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99 7PY 0.00000 0.00000 0.11427 0.00000 0.00000
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100 7PZ 0.00000 0.00000 0.00000 0.00000 -0.20322
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101 8PX -1.05558 0.00000 0.00000 0.55638 0.00000
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102 8PY 0.00000 0.00000 -2.26502 0.00000 0.00000
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103 8PZ 0.00000 0.00000 0.00000 0.00000 -0.26790
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104 9PX 6.03998 0.00000 0.00000 -2.77199 0.00000
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105 9PY 0.00000 0.00000 16.96619 0.00000 0.00000
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106 9PZ 0.00000 0.00000 0.00000 0.00000 -1.88737
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107 10PX 0.62671 0.00000 0.00000 -0.72580 0.00000
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108 10PY 0.00000 0.00000 11.49496 0.00000 0.00000
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109 10PZ 0.00000 0.00000 0.00000 0.00000 1.21517
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110 11PX 0.05506 0.00000 0.00000 -0.08129 0.00000
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111 11PY 0.00000 0.00000 -0.74518 0.00000 0.00000
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112 11PZ 0.00000 0.00000 0.00000 0.00000 0.09696
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113 12D 0 0.00000 0.00000 0.00000 0.00000 0.09274
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114 12D+1 -0.02720 0.00000 0.00000 0.05242 0.00000
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115 12D-1 0.00000 0.00000 -0.00656 0.00000 0.00000
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116 12D+2 0.00000 0.00000 0.00000 0.00000 -0.00777
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117 12D-2 0.00000 0.03401 0.00000 0.00000 0.00000
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118 13D 0 0.00000 0.00000 0.00000 0.00000 -0.72386
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119 13D+1 -0.35937 0.00000 0.00000 -0.73690 0.00000
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120 13D-1 0.00000 0.00000 -0.58857 0.00000 0.00000
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121 13D+2 0.00000 0.00000 0.00000 0.00000 0.28878
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122 13D-2 0.00000 0.18685 0.00000 0.00000 0.00000
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123 14D 0 0.00000 0.00000 0.00000 0.00000 4.54840
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124 14D+1 -3.37039 0.00000 0.00000 -2.17774 0.00000
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125 14D-1 0.00000 0.00000 -7.44554 0.00000 0.00000
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126 14D+2 0.00000 0.00000 0.00000 0.00000 2.41719
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127 14D-2 0.00000 6.96539 0.00000 0.00000 0.00000
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128 15D 0 0.00000 0.00000 0.00000 0.00000 1.35156
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129 15D+1 -0.25106 0.00000 0.00000 -0.83595 0.00000
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130 15D-1 0.00000 0.00000 -2.83924 0.00000 0.00000
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131 15D+2 0.00000 0.00000 0.00000 0.00000 0.83977
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132 15D-2 0.00000 0.96454 0.00000 0.00000 0.00000
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133 16F 0 0.00000 0.00000 0.00000 0.00000 0.07471
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134 16F+1 0.06415 0.00000 0.00000 0.18597 0.00000
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135 16F-1 0.00000 0.00000 -0.15732 0.00000 0.00000
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136 16F+2 0.00000 0.00000 0.00000 0.00000 0.00639
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137 16F-2 0.00000 0.12651 0.00000 0.00000 0.00000
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138 16F+3 0.12123 0.00000 0.00000 0.02115 0.00000
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139 16F-3 0.00000 0.00000 0.08722 0.00000 0.00000
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140 17F 0 0.00000 0.00000 0.00000 0.00000 -0.80875
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141 17F+1 0.23795 0.00000 0.00000 -1.41952 0.00000
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142 17F-1 0.00000 0.00000 2.98273 0.00000 0.00000
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143 17F+2 0.00000 0.00000 0.00000 0.00000 -0.05032
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144 17F-2 0.00000 -2.47707 0.00000 0.00000 0.00000
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145 17F+3 -2.28874 0.00000 0.00000 -0.16537 0.00000
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146 17F-3 0.00000 0.00000 -0.91333 0.00000 0.00000
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147 18F 0 0.00000 0.00000 0.00000 0.00000 -0.51658
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148 18F+1 0.55710 0.00000 0.00000 -0.65801 0.00000
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149 18F-1 0.00000 0.00000 3.92835 0.00000 0.00000
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150 18F+2 0.00000 0.00000 0.00000 0.00000 -0.35520
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151 18F-2 0.00000 -2.02980 0.00000 0.00000 0.00000
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152 18F+3 -0.78480 0.00000 0.00000 -0.20929 0.00000
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|
153 18F-3 0.00000 0.00000 -0.77344 0.00000 0.00000
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154 19G 0 0.00000 0.00000 0.00000 0.00000 -0.03759
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|
155 19G+1 0.03037 0.00000 0.00000 -0.03382 0.00000
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156 19G-1 0.00000 0.00000 0.06430 0.00000 0.00000
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157 19G+2 0.00000 0.00000 0.00000 0.00000 -0.12631
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158 19G-2 0.00000 -0.08808 0.00000 0.00000 0.00000
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159 19G+3 -0.05493 0.00000 0.00000 0.00496 0.00000
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|
160 19G-3 0.00000 0.00000 0.00307 0.00000 0.00000
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161 19G+4 0.00000 0.00000 0.00000 0.00000 -0.02541
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162 19G-4 0.00000 -0.01727 0.00000 0.00000 0.00000
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163 20G 0 0.00000 0.00000 0.00000 0.00000 0.28221
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|
164 20G+1 0.24431 0.00000 0.00000 -0.50204 0.00000
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165 20G-1 0.00000 0.00000 0.79305 0.00000 0.00000
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|
166 20G+2 0.00000 0.00000 0.00000 0.00000 -0.00237
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167 20G-2 0.00000 1.65122 0.00000 0.00000 0.00000
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|
168 20G+3 1.86245 0.00000 0.00000 -0.39908 0.00000
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169 20G-3 0.00000 0.00000 1.19208 0.00000 0.00000
|
|
170 20G+4 0.00000 0.00000 0.00000 0.00000 -0.08891
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171 20G-4 0.00000 -1.10291 0.00000 0.00000 0.00000
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|
172 21H 0 0.00000 0.00000 0.00000 0.00000 0.22640
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|
173 21H+1 -0.00951 0.00000 0.00000 -0.15217 0.00000
|
|
174 21H-1 0.00000 0.00000 0.01064 0.00000 0.00000
|
|
175 21H+2 0.00000 0.00000 0.00000 0.00000 0.02764
|
|
176 21H-2 0.00000 -0.02155 0.00000 0.00000 0.00000
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|
177 21H+3 -0.17523 0.00000 0.00000 -0.05120 0.00000
|
|
178 21H-3 0.00000 0.00000 -0.33779 0.00000 0.00000
|
|
179 21H+4 0.00000 0.00000 0.00000 0.00000 0.07999
|
|
180 21H-4 0.00000 0.31735 0.00000 0.00000 0.00000
|
|
181 21H+5 0.06772 0.00000 0.00000 0.02460 0.00000
|
|
182 21H-5 0.00000 0.00000 -0.09440 0.00000 0.00000
|
|
183 3 H 1S 0.00000 0.00000 -0.05725 0.00000 0.01482
|
|
184 2S 0.00000 0.00000 0.15336 0.00000 0.19061
|
|
185 3S 0.00000 0.00000 -13.78382 0.00000 1.69391
|
|
186 4S 0.00000 0.00000 -7.75537 0.00000 0.92251
|
|
187 5S 0.00000 0.00000 0.78561 0.00000 0.02137
|
|
188 6PX -0.06822 -0.13272 0.00000 -0.02762 0.00000
|
|
189 6PY 0.00000 0.00000 -0.01668 0.00000 0.08295
|
|
190 6PZ 0.00000 0.00000 0.13331 0.00000 0.08446
|
|
191 7PX 0.64986 1.28009 0.00000 0.24882 0.00000
|
|
192 7PY 0.00000 0.00000 -0.05672 0.00000 -0.75921
|
|
193 7PZ 0.00000 0.00000 -1.16150 0.00000 -0.81556
|
|
194 8PX -3.78814 -5.23170 0.00000 -0.16153 0.00000
|
|
195 8PY 0.00000 0.00000 6.73804 0.00000 0.90449
|
|
196 8PZ 0.00000 0.00000 -0.70686 0.00000 2.61279
|
|
197 9PX -0.79384 -1.55608 0.00000 -0.19665 0.00000
|
|
198 9PY 0.00000 0.00000 3.47672 0.00000 0.23656
|
|
199 9PZ 0.00000 0.00000 -1.01813 0.00000 1.21815
|
|
200 10D 0 0.00000 0.00000 -0.07618 0.00000 -0.02336
|
|
201 10D+1 0.10320 0.07096 0.00000 -0.00237 0.00000
|
|
202 10D-1 0.00000 0.00000 -0.06114 0.00000 0.03345
|
|
203 10D+2 0.00000 0.00000 -0.11209 0.00000 -0.01636
|
|
204 10D-2 -0.14482 -0.17254 0.00000 0.00902 0.00000
|
|
205 11D 0 0.00000 0.00000 0.58497 0.00000 0.21056
|
|
206 11D+1 -0.88194 -0.62870 0.00000 -0.01379 0.00000
|
|
207 11D-1 0.00000 0.00000 0.81759 0.00000 -0.38993
|
|
208 11D+2 0.00000 0.00000 1.09991 0.00000 0.11670
|
|
209 11D-2 1.26912 1.45507 0.00000 -0.09192 0.00000
|
|
210 12D 0 0.00000 0.00000 1.26493 0.00000 1.15385
|
|
211 12D+1 -0.70932 -1.24397 0.00000 -0.20047 0.00000
|
|
212 12D-1 0.00000 0.00000 0.20584 0.00000 -1.13397
|
|
213 12D+2 0.00000 0.00000 1.15516 0.00000 0.84112
|
|
214 12D-2 1.65056 2.39463 0.00000 0.14035 0.00000
|
|
215 13F 0 0.00000 0.00000 -0.00497 0.00000 0.01871
|
|
216 13F+1 0.00135 -0.00911 0.00000 0.00793 0.00000
|
|
217 13F-1 0.00000 0.00000 0.02082 0.00000 0.01027
|
|
218 13F+2 0.00000 0.00000 0.02572 0.00000 0.01737
|
|
219 13F-2 -0.02770 -0.01012 0.00000 -0.01601 0.00000
|
|
220 13F+3 -0.01644 -0.03692 0.00000 -0.00794 0.00000
|
|
221 13F-3 0.00000 0.00000 -0.00849 0.00000 0.01518
|
|
222 14F 0 0.00000 0.00000 0.37239 0.00000 -0.16610
|
|
223 14F+1 0.01372 0.05812 0.00000 -0.17443 0.00000
|
|
224 14F-1 0.00000 0.00000 -0.53805 0.00000 -0.69577
|
|
225 14F+2 0.00000 0.00000 0.14400 0.00000 -0.27011
|
|
226 14F-2 0.76938 0.86555 0.00000 0.15670 0.00000
|
|
227 14F+3 0.83244 1.10818 0.00000 0.05606 0.00000
|
|
228 14F-3 0.00000 0.00000 -0.28350 0.00000 -0.36221
|
|
229 15G 0 0.00000 0.00000 -0.00968 0.00000 -0.01251
|
|
230 15G+1 -0.00428 0.01345 0.00000 0.00556 0.00000
|
|
231 15G-1 0.00000 0.00000 -0.01815 0.00000 -0.02296
|
|
232 15G+2 0.00000 0.00000 -0.00708 0.00000 -0.00721
|
|
233 15G-2 0.00089 0.01430 0.00000 -0.00251 0.00000
|
|
234 15G+3 0.02544 0.02165 0.00000 -0.00962 0.00000
|
|
235 15G-3 0.00000 0.00000 -0.01239 0.00000 -0.00424
|
|
236 15G+4 0.00000 0.00000 -0.01538 0.00000 -0.00948
|
|
237 15G-4 -0.01420 -0.02894 0.00000 0.00497 0.00000
|
|
238 4 H 1S 0.00000 0.00000 0.05725 0.00000 0.01482
|
|
239 2S 0.00000 0.00000 -0.15336 0.00000 0.19061
|
|
240 3S 0.00000 0.00000 13.78382 0.00000 1.69391
|
|
241 4S 0.00000 0.00000 7.75537 0.00000 0.92251
|
|
242 5S 0.00000 0.00000 -0.78561 0.00000 0.02137
|
|
243 6PX -0.06822 0.13272 0.00000 -0.02762 0.00000
|
|
244 6PY 0.00000 0.00000 -0.01668 0.00000 -0.08295
|
|
245 6PZ 0.00000 0.00000 -0.13331 0.00000 0.08446
|
|
246 7PX 0.64986 -1.28009 0.00000 0.24882 0.00000
|
|
247 7PY 0.00000 0.00000 -0.05672 0.00000 0.75921
|
|
248 7PZ 0.00000 0.00000 1.16150 0.00000 -0.81556
|
|
249 8PX -3.78814 5.23170 0.00000 -0.16153 0.00000
|
|
250 8PY 0.00000 0.00000 6.73804 0.00000 -0.90449
|
|
251 8PZ 0.00000 0.00000 0.70686 0.00000 2.61279
|
|
252 9PX -0.79384 1.55608 0.00000 -0.19665 0.00000
|
|
253 9PY 0.00000 0.00000 3.47672 0.00000 -0.23656
|
|
254 9PZ 0.00000 0.00000 1.01813 0.00000 1.21815
|
|
255 10D 0 0.00000 0.00000 0.07618 0.00000 -0.02336
|
|
256 10D+1 0.10320 -0.07096 0.00000 -0.00237 0.00000
|
|
257 10D-1 0.00000 0.00000 -0.06114 0.00000 -0.03345
|
|
258 10D+2 0.00000 0.00000 0.11209 0.00000 -0.01636
|
|
259 10D-2 0.14482 -0.17254 0.00000 -0.00902 0.00000
|
|
260 11D 0 0.00000 0.00000 -0.58497 0.00000 0.21056
|
|
261 11D+1 -0.88194 0.62870 0.00000 -0.01379 0.00000
|
|
262 11D-1 0.00000 0.00000 0.81759 0.00000 0.38993
|
|
263 11D+2 0.00000 0.00000 -1.09991 0.00000 0.11670
|
|
264 11D-2 -1.26912 1.45507 0.00000 0.09192 0.00000
|
|
265 12D 0 0.00000 0.00000 -1.26493 0.00000 1.15385
|
|
266 12D+1 -0.70932 1.24397 0.00000 -0.20047 0.00000
|
|
267 12D-1 0.00000 0.00000 0.20584 0.00000 1.13397
|
|
268 12D+2 0.00000 0.00000 -1.15516 0.00000 0.84112
|
|
269 12D-2 -1.65056 2.39463 0.00000 -0.14035 0.00000
|
|
270 13F 0 0.00000 0.00000 0.00497 0.00000 0.01871
|
|
271 13F+1 0.00135 0.00911 0.00000 0.00793 0.00000
|
|
272 13F-1 0.00000 0.00000 0.02082 0.00000 -0.01027
|
|
273 13F+2 0.00000 0.00000 -0.02572 0.00000 0.01737
|
|
274 13F-2 0.02770 -0.01012 0.00000 0.01601 0.00000
|
|
275 13F+3 -0.01644 0.03692 0.00000 -0.00794 0.00000
|
|
276 13F-3 0.00000 0.00000 -0.00849 0.00000 -0.01518
|
|
277 14F 0 0.00000 0.00000 -0.37239 0.00000 -0.16610
|
|
278 14F+1 0.01372 -0.05812 0.00000 -0.17443 0.00000
|
|
279 14F-1 0.00000 0.00000 -0.53805 0.00000 0.69577
|
|
280 14F+2 0.00000 0.00000 -0.14400 0.00000 -0.27011
|
|
281 14F-2 -0.76938 0.86555 0.00000 -0.15670 0.00000
|
|
282 14F+3 0.83244 -1.10818 0.00000 0.05606 0.00000
|
|
283 14F-3 0.00000 0.00000 -0.28350 0.00000 0.36221
|
|
284 15G 0 0.00000 0.00000 0.00968 0.00000 -0.01251
|
|
285 15G+1 -0.00428 -0.01345 0.00000 0.00556 0.00000
|
|
286 15G-1 0.00000 0.00000 -0.01815 0.00000 0.02296
|
|
287 15G+2 0.00000 0.00000 0.00708 0.00000 -0.00721
|
|
288 15G-2 -0.00089 0.01430 0.00000 0.00251 0.00000
|
|
289 15G+3 0.02544 -0.02165 0.00000 -0.00962 0.00000
|
|
290 15G-3 0.00000 0.00000 -0.01239 0.00000 0.00424
|
|
291 15G+4 0.00000 0.00000 0.01538 0.00000 -0.00948
|
|
292 15G-4 0.01420 -0.02894 0.00000 -0.00497 0.00000
|
|
151 152 153 154 155
|
|
(B1)--V (B2)--V (A1)--V (A2)--V (A1)--V
|
|
Eigenvalues -- 7.35346 7.43902 7.44098 7.54996 7.60261
|
|
1 1 O 1S 0.00000 0.00000 -0.00435 0.00000 0.00768
|
|
2 2S 0.00000 0.00000 -0.02149 0.00000 -0.04584
|
|
3 3S 0.00000 0.00000 -0.17481 0.00000 -0.03173
|
|
4 4S 0.00000 0.00000 1.10957 0.00000 -0.36133
|
|
5 5S 0.00000 0.00000 -1.70504 0.00000 -2.07603
|
|
6 6S 0.00000 0.00000 -1.10137 0.00000 -0.06159
|
|
7 7PX 0.00502 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00941 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 -0.01980 0.00000 -0.04055
|
|
10 8PX 0.16050 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.28016 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 -0.34157 0.00000 -0.10284
|
|
13 9PX -0.43812 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 -1.18520 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.73699 0.00000 1.15532
|
|
16 10PX -1.50160 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 -0.17354 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 2.29031 0.00000 -1.05211
|
|
19 11PX -0.24719 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 -0.40598 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.26383 0.00000 -0.03019
|
|
22 12D 0 0.00000 0.00000 0.00363 0.00000 0.02473
|
|
23 12D+1 0.00038 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 -0.00785 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 -0.01130 0.00000 -0.02996
|
|
26 12D-2 0.00000 0.00000 0.00000 -0.04133 0.00000
|
|
27 13D 0 0.00000 0.00000 -0.13667 0.00000 -0.23172
|
|
28 13D+1 0.10012 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.19658 0.00000 0.00000 0.00000
|
|
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82 21H+1 -0.02129 0.00000 0.00000 0.00000 0.00000
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83 21H-1 0.00000 -0.01538 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 -0.01130 0.00000 0.02616
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85 21H-2 0.00000 0.00000 0.00000 0.01185 0.00000
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86 21H+3 -0.00584 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 -0.01253 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00329 0.00000 0.00685
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89 21H-4 0.00000 0.00000 0.00000 0.01132 0.00000
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90 21H+5 -0.00343 0.00000 0.00000 0.00000 0.00000
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91 21H-5 0.00000 -0.00297 0.00000 0.00000 0.00000
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93 2S 0.00000 0.00000 0.04176 0.00000 0.14805
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94 3S 0.00000 0.00000 0.20030 0.00000 0.12274
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95 4S 0.00000 0.00000 -0.26288 0.00000 0.62852
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96 5S 0.00000 0.00000 0.70693 0.00000 1.92438
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97 6S 0.00000 0.00000 0.32225 0.00000 0.42856
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98 7PX 0.15802 0.00000 0.00000 0.00000 0.00000
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99 7PY 0.00000 0.02210 0.00000 0.00000 0.00000
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100 7PZ 0.00000 0.00000 0.12171 0.00000 -0.08095
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101 8PX -1.37578 0.00000 0.00000 0.00000 0.00000
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102 8PY 0.00000 -2.06537 0.00000 0.00000 0.00000
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103 8PZ 0.00000 0.00000 1.03501 0.00000 -1.18926
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104 9PX 8.23390 0.00000 0.00000 0.00000 0.00000
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105 9PY 0.00000 13.94925 0.00000 0.00000 0.00000
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106 9PZ 0.00000 0.00000 -1.31439 0.00000 -1.71648
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107 10PX 2.00358 0.00000 0.00000 0.00000 0.00000
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108 10PY 0.00000 6.01671 0.00000 0.00000 0.00000
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109 10PZ 0.00000 0.00000 -1.44297 0.00000 0.88924
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110 11PX 0.07183 0.00000 0.00000 0.00000 0.00000
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111 11PY 0.00000 0.54565 0.00000 0.00000 0.00000
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112 11PZ 0.00000 0.00000 -0.09268 0.00000 -0.17850
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113 12D 0 0.00000 0.00000 -0.01814 0.00000 0.05371
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114 12D+1 -0.04209 0.00000 0.00000 0.00000 0.00000
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115 12D-1 0.00000 0.00185 0.00000 0.00000 0.00000
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116 12D+2 0.00000 0.00000 -0.03561 0.00000 0.09756
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117 12D-2 0.00000 0.00000 0.00000 0.00650 0.00000
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118 13D 0 0.00000 0.00000 0.34894 0.00000 -0.44579
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119 13D+1 0.36731 0.00000 0.00000 0.00000 0.00000
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120 13D-1 0.00000 0.39046 0.00000 0.00000 0.00000
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121 13D+2 0.00000 0.00000 0.28004 0.00000 -0.50553
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122 13D-2 0.00000 0.00000 0.00000 0.13205 0.00000
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123 14D 0 0.00000 0.00000 5.70104 0.00000 3.41763
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124 14D+1 -2.31005 0.00000 0.00000 0.00000 0.00000
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125 14D-1 0.00000 -1.23971 0.00000 0.00000 0.00000
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126 14D+2 0.00000 0.00000 2.46774 0.00000 1.64481
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127 14D-2 0.00000 0.00000 0.00000 2.87905 0.00000
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128 15D 0 0.00000 0.00000 -0.30534 0.00000 1.51121
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129 15D+1 -0.19597 0.00000 0.00000 0.00000 0.00000
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130 15D-1 0.00000 -1.39215 0.00000 0.00000 0.00000
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131 15D+2 0.00000 0.00000 -0.30313 0.00000 0.65184
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132 15D-2 0.00000 0.00000 0.00000 -0.00743 0.00000
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133 16F 0 0.00000 0.00000 0.00249 0.00000 -0.08123
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134 16F+1 -0.10889 0.00000 0.00000 0.00000 0.00000
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135 16F-1 0.00000 -0.08455 0.00000 0.00000 0.00000
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136 16F+2 0.00000 0.00000 0.00599 0.00000 0.13424
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137 16F-2 0.00000 0.00000 0.00000 0.12579 0.00000
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138 16F+3 0.11612 0.00000 0.00000 0.00000 0.00000
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139 16F-3 0.00000 0.06267 0.00000 0.00000 0.00000
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140 17F 0 0.00000 0.00000 -0.30384 0.00000 -0.45528
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141 17F+1 1.15562 0.00000 0.00000 0.00000 0.00000
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142 17F-1 0.00000 0.03268 0.00000 0.00000 0.00000
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143 17F+2 0.00000 0.00000 -0.40465 0.00000 -0.71091
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144 17F-2 0.00000 0.00000 0.00000 -1.97369 0.00000
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145 17F+3 -1.99801 0.00000 0.00000 0.00000 0.00000
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146 17F-3 0.00000 -1.46010 0.00000 0.00000 0.00000
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147 18F 0 0.00000 0.00000 -1.11791 0.00000 -0.02441
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148 18F+1 0.40040 0.00000 0.00000 0.00000 0.00000
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149 18F-1 0.00000 -2.74083 0.00000 0.00000 0.00000
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150 18F+2 0.00000 0.00000 -0.91265 0.00000 0.20902
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151 18F-2 0.00000 0.00000 0.00000 -0.90106 0.00000
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152 18F+3 -1.80682 0.00000 0.00000 0.00000 0.00000
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153 18F-3 0.00000 -1.99826 0.00000 0.00000 0.00000
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154 19G 0 0.00000 0.00000 0.07269 0.00000 -0.13390
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155 19G+1 0.04467 0.00000 0.00000 0.00000 0.00000
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156 19G-1 0.00000 -0.01410 0.00000 0.00000 0.00000
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157 19G+2 0.00000 0.00000 0.10462 0.00000 -0.03134
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158 19G-2 0.00000 0.00000 0.00000 0.13544 0.00000
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159 19G+3 -0.01327 0.00000 0.00000 0.00000 0.00000
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160 19G-3 0.00000 -0.00252 0.00000 0.00000 0.00000
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161 19G+4 0.00000 0.00000 -0.01088 0.00000 0.11495
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162 19G-4 0.00000 0.00000 0.00000 0.04210 0.00000
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163 20G 0 0.00000 0.00000 -0.77081 0.00000 0.33723
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164 20G+1 0.50090 0.00000 0.00000 0.00000 0.00000
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165 20G-1 0.00000 2.28104 0.00000 0.00000 0.00000
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166 20G+2 0.00000 0.00000 -2.24319 0.00000 -0.18980
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167 20G-2 0.00000 0.00000 0.00000 -0.94639 0.00000
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168 20G+3 1.45767 0.00000 0.00000 0.00000 0.00000
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169 20G-3 0.00000 0.56403 0.00000 0.00000 0.00000
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170 20G+4 0.00000 0.00000 -0.57709 0.00000 -0.31963
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171 20G-4 0.00000 0.00000 0.00000 -0.97810 0.00000
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|
172 21H 0 0.00000 0.00000 0.15138 0.00000 0.10393
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173 21H+1 0.07388 0.00000 0.00000 0.00000 0.00000
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174 21H-1 0.00000 0.13476 0.00000 0.00000 0.00000
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|
175 21H+2 0.00000 0.00000 0.06331 0.00000 0.28238
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|
176 21H-2 0.00000 0.00000 0.00000 0.15390 0.00000
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|
177 21H+3 -0.25057 0.00000 0.00000 0.00000 0.00000
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|
178 21H-3 0.00000 0.01264 0.00000 0.00000 0.00000
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|
179 21H+4 0.00000 0.00000 0.06108 0.00000 -0.15565
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|
180 21H-4 0.00000 0.00000 0.00000 0.03773 0.00000
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|
181 21H+5 0.04644 0.00000 0.00000 0.00000 0.00000
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|
182 21H-5 0.00000 0.05541 0.00000 0.00000 0.00000
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|
183 3 H 1S 0.00000 -0.01248 0.01449 0.00000 0.09176
|
|
184 2S 0.00000 -0.02755 -0.59437 0.00000 0.93902
|
|
185 3S 0.00000 -7.29152 2.29825 0.00000 -0.73654
|
|
186 4S 0.00000 -4.43252 -0.73075 0.00000 -0.50478
|
|
187 5S 0.00000 -0.14696 0.05716 0.00000 0.02518
|
|
188 6PX -0.10050 0.00000 0.00000 -0.06692 0.00000
|
|
189 6PY 0.00000 -0.06570 0.01015 0.00000 0.13911
|
|
190 6PZ 0.00000 -0.06288 0.07908 0.00000 -0.05098
|
|
191 7PX 1.00841 0.00000 0.00000 0.64514 0.00000
|
|
192 7PY 0.00000 0.56037 -0.03579 0.00000 -1.35120
|
|
193 7PZ 0.00000 0.66533 -0.83413 0.00000 0.43974
|
|
194 8PX -4.19522 0.00000 0.00000 -2.48755 0.00000
|
|
195 8PY 0.00000 0.81436 0.96621 0.00000 2.27661
|
|
196 8PZ 0.00000 -5.33242 4.06918 0.00000 0.35689
|
|
197 9PX -1.40774 0.00000 0.00000 -0.43347 0.00000
|
|
198 9PY 0.00000 1.05284 0.27100 0.00000 0.89091
|
|
199 9PZ 0.00000 -2.00802 0.60894 0.00000 0.69702
|
|
200 10D 0 0.00000 0.07971 -0.10535 0.00000 -0.01993
|
|
201 10D+1 0.05921 0.00000 0.00000 0.08015 0.00000
|
|
202 10D-1 0.00000 -0.08299 0.06444 0.00000 0.01474
|
|
203 10D+2 0.00000 0.04545 -0.02499 0.00000 -0.03385
|
|
204 10D-2 -0.11453 0.00000 0.00000 -0.06279 0.00000
|
|
205 11D 0 0.00000 -0.64859 1.07132 0.00000 0.21118
|
|
206 11D+1 -0.53277 0.00000 0.00000 -0.74591 0.00000
|
|
207 11D-1 0.00000 0.93291 -0.59012 0.00000 -0.14112
|
|
208 11D+2 0.00000 -0.26107 0.39138 0.00000 0.29890
|
|
209 11D-2 1.02266 0.00000 0.00000 0.53253 0.00000
|
|
210 12D 0 0.00000 -1.10464 1.32863 0.00000 0.76782
|
|
211 12D+1 -1.33469 0.00000 0.00000 -0.83347 0.00000
|
|
212 12D-1 0.00000 1.16299 -1.30648 0.00000 0.12306
|
|
213 12D+2 0.00000 -0.27705 0.70271 0.00000 1.07518
|
|
214 12D-2 1.85677 0.00000 0.00000 0.91093 0.00000
|
|
215 13F 0 0.00000 0.01772 -0.00039 0.00000 0.01559
|
|
216 13F+1 0.00411 0.00000 0.00000 0.00602 0.00000
|
|
217 13F-1 0.00000 -0.01839 0.01147 0.00000 -0.01570
|
|
218 13F+2 0.00000 0.01893 0.00101 0.00000 -0.01389
|
|
219 13F-2 -0.01226 0.00000 0.00000 -0.03163 0.00000
|
|
220 13F+3 -0.00618 0.00000 0.00000 -0.01569 0.00000
|
|
221 13F-3 0.00000 -0.02011 0.01401 0.00000 0.02737
|
|
222 14F 0 0.00000 0.06749 0.14263 0.00000 0.10681
|
|
223 14F+1 -0.07467 0.00000 0.00000 -0.32090 0.00000
|
|
224 14F-1 0.00000 0.50741 -0.89722 0.00000 -0.21195
|
|
225 14F+2 0.00000 0.00959 -0.24653 0.00000 0.18559
|
|
226 14F-2 0.75439 0.00000 0.00000 0.70809 0.00000
|
|
227 14F+3 0.74178 0.00000 0.00000 0.30773 0.00000
|
|
228 14F-3 0.00000 0.22466 -0.31962 0.00000 -0.49958
|
|
229 15G 0 0.00000 0.00136 -0.00316 0.00000 -0.00133
|
|
230 15G+1 0.00452 0.00000 0.00000 -0.01565 0.00000
|
|
231 15G-1 0.00000 0.00073 -0.01264 0.00000 -0.02580
|
|
232 15G+2 0.00000 0.00744 -0.01297 0.00000 -0.00732
|
|
233 15G-2 -0.00546 0.00000 0.00000 0.01939 0.00000
|
|
234 15G+3 0.03408 0.00000 0.00000 0.00995 0.00000
|
|
235 15G-3 0.00000 -0.00732 -0.00118 0.00000 -0.00675
|
|
236 15G+4 0.00000 0.00929 0.01332 0.00000 -0.00591
|
|
237 15G-4 -0.02488 0.00000 0.00000 -0.00428 0.00000
|
|
238 4 H 1S 0.00000 0.01248 0.01449 0.00000 0.09176
|
|
239 2S 0.00000 0.02755 -0.59437 0.00000 0.93902
|
|
240 3S 0.00000 7.29152 2.29825 0.00000 -0.73654
|
|
241 4S 0.00000 4.43252 -0.73075 0.00000 -0.50478
|
|
242 5S 0.00000 0.14696 0.05716 0.00000 0.02518
|
|
243 6PX -0.10050 0.00000 0.00000 0.06692 0.00000
|
|
244 6PY 0.00000 -0.06570 -0.01015 0.00000 -0.13911
|
|
245 6PZ 0.00000 0.06288 0.07908 0.00000 -0.05098
|
|
246 7PX 1.00841 0.00000 0.00000 -0.64514 0.00000
|
|
247 7PY 0.00000 0.56037 0.03579 0.00000 1.35120
|
|
248 7PZ 0.00000 -0.66533 -0.83413 0.00000 0.43974
|
|
249 8PX -4.19522 0.00000 0.00000 2.48755 0.00000
|
|
250 8PY 0.00000 0.81436 -0.96621 0.00000 -2.27661
|
|
251 8PZ 0.00000 5.33242 4.06918 0.00000 0.35689
|
|
252 9PX -1.40774 0.00000 0.00000 0.43347 0.00000
|
|
253 9PY 0.00000 1.05284 -0.27100 0.00000 -0.89091
|
|
254 9PZ 0.00000 2.00802 0.60894 0.00000 0.69702
|
|
255 10D 0 0.00000 -0.07971 -0.10535 0.00000 -0.01993
|
|
256 10D+1 0.05921 0.00000 0.00000 -0.08015 0.00000
|
|
257 10D-1 0.00000 -0.08299 -0.06444 0.00000 -0.01474
|
|
258 10D+2 0.00000 -0.04545 -0.02499 0.00000 -0.03385
|
|
259 10D-2 0.11453 0.00000 0.00000 -0.06279 0.00000
|
|
260 11D 0 0.00000 0.64859 1.07132 0.00000 0.21118
|
|
261 11D+1 -0.53277 0.00000 0.00000 0.74591 0.00000
|
|
262 11D-1 0.00000 0.93291 0.59012 0.00000 0.14112
|
|
263 11D+2 0.00000 0.26107 0.39138 0.00000 0.29890
|
|
264 11D-2 -1.02266 0.00000 0.00000 0.53253 0.00000
|
|
265 12D 0 0.00000 1.10464 1.32863 0.00000 0.76782
|
|
266 12D+1 -1.33469 0.00000 0.00000 0.83347 0.00000
|
|
267 12D-1 0.00000 1.16299 1.30648 0.00000 -0.12306
|
|
268 12D+2 0.00000 0.27705 0.70271 0.00000 1.07518
|
|
269 12D-2 -1.85677 0.00000 0.00000 0.91093 0.00000
|
|
270 13F 0 0.00000 -0.01772 -0.00039 0.00000 0.01559
|
|
271 13F+1 0.00411 0.00000 0.00000 -0.00602 0.00000
|
|
272 13F-1 0.00000 -0.01839 -0.01147 0.00000 0.01570
|
|
273 13F+2 0.00000 -0.01893 0.00101 0.00000 -0.01389
|
|
274 13F-2 0.01226 0.00000 0.00000 -0.03163 0.00000
|
|
275 13F+3 -0.00618 0.00000 0.00000 0.01569 0.00000
|
|
276 13F-3 0.00000 -0.02011 -0.01401 0.00000 -0.02737
|
|
277 14F 0 0.00000 -0.06749 0.14263 0.00000 0.10681
|
|
278 14F+1 -0.07467 0.00000 0.00000 0.32090 0.00000
|
|
279 14F-1 0.00000 0.50741 0.89722 0.00000 0.21195
|
|
280 14F+2 0.00000 -0.00959 -0.24653 0.00000 0.18559
|
|
281 14F-2 -0.75439 0.00000 0.00000 0.70809 0.00000
|
|
282 14F+3 0.74178 0.00000 0.00000 -0.30773 0.00000
|
|
283 14F-3 0.00000 0.22466 0.31962 0.00000 0.49958
|
|
284 15G 0 0.00000 -0.00136 -0.00316 0.00000 -0.00133
|
|
285 15G+1 0.00452 0.00000 0.00000 0.01565 0.00000
|
|
286 15G-1 0.00000 0.00073 0.01264 0.00000 0.02580
|
|
287 15G+2 0.00000 -0.00744 -0.01297 0.00000 -0.00732
|
|
288 15G-2 0.00546 0.00000 0.00000 0.01939 0.00000
|
|
289 15G+3 0.03408 0.00000 0.00000 -0.00995 0.00000
|
|
290 15G-3 0.00000 -0.00732 0.00118 0.00000 0.00675
|
|
291 15G+4 0.00000 -0.00929 0.01332 0.00000 -0.00591
|
|
292 15G-4 0.02488 0.00000 0.00000 -0.00428 0.00000
|
|
156 157 158 159 160
|
|
(A2)--V (B2)--V (B1)--V (A1)--V (A1)--V
|
|
Eigenvalues -- 7.60988 7.64461 7.74257 7.77728 8.03374
|
|
1 1 O 1S 0.00000 0.00000 0.00000 -0.02668 0.03552
|
|
2 2S 0.00000 0.00000 0.00000 0.12903 -0.10105
|
|
3 3S 0.00000 0.00000 0.00000 0.20787 0.00777
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|
|
275 13F+3 -0.00423 0.00000 0.00023 0.00000 0.00000
|
|
276 13F-3 0.00000 -0.00817 0.00000 0.02037 -0.00264
|
|
277 14F 0 0.00000 -0.17731 0.00000 -0.12109 -0.51930
|
|
278 14F+1 0.32250 0.00000 -0.13776 0.00000 0.00000
|
|
279 14F-1 0.00000 0.07995 0.00000 -0.62948 -0.40654
|
|
280 14F+2 0.00000 -0.57471 0.00000 0.18863 -0.37261
|
|
281 14F-2 0.28280 0.00000 0.28227 0.00000 0.00000
|
|
282 14F+3 -0.04585 0.00000 -0.19267 0.00000 0.00000
|
|
283 14F-3 0.00000 -0.29091 0.00000 -0.27575 -0.52983
|
|
284 15G 0 0.00000 -0.03916 0.00000 0.01627 0.01070
|
|
285 15G+1 -0.00315 0.00000 0.01131 0.00000 0.00000
|
|
286 15G-1 0.00000 -0.00796 0.00000 0.00459 -0.04945
|
|
287 15G+2 0.00000 -0.02613 0.00000 0.00205 0.00916
|
|
288 15G-2 0.00830 0.00000 0.01535 0.00000 0.00000
|
|
289 15G+3 -0.00682 0.00000 0.00020 0.00000 0.00000
|
|
290 15G-3 0.00000 -0.03374 0.00000 0.00483 -0.04371
|
|
291 15G+4 0.00000 0.02420 0.00000 -0.01089 0.01934
|
|
292 15G-4 0.00771 0.00000 -0.01950 0.00000 0.00000
|
|
161 162 163 164 165
|
|
(A1)--V (B2)--V (B2)--V (B1)--V (A2)--V
|
|
Eigenvalues -- 8.21529 8.23941 8.57073 8.66640 8.67017
|
|
1 1 O 1S 0.00590 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.02486 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.02980 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -2.09739 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 11.89292 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 5.95261 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 -0.00638 0.00000
|
|
8 7PY 0.00000 0.02111 0.05058 0.00000 0.00000
|
|
9 7PZ 0.06516 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 -0.02565 0.00000
|
|
11 8PY 0.00000 0.33162 0.35845 0.00000 0.00000
|
|
12 8PZ 0.84102 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.22539 0.00000
|
|
14 9PY 0.00000 -2.07617 -1.95188 0.00000 0.00000
|
|
15 9PZ -4.05035 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 -1.20867 0.00000
|
|
17 10PY 0.00000 -0.35707 3.98267 0.00000 0.00000
|
|
18 10PZ -5.72253 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 -0.08235 0.00000
|
|
20 11PY 0.00000 0.10848 0.35515 0.00000 0.00000
|
|
21 11PZ -0.53761 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.01532 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.01131 0.00000
|
|
24 12D-1 0.00000 0.02325 -0.03351 0.00000 0.00000
|
|
25 12D+2 0.04390 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.09191
|
|
27 13D 0 -0.24376 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 -0.13508 0.00000
|
|
29 13D-1 0.00000 -0.33050 0.62471 0.00000 0.00000
|
|
30 13D+2 -0.66769 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 -1.34888
|
|
32 14D 0 1.51397 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.11002 0.00000
|
|
34 14D-1 0.00000 1.44152 -0.02583 0.00000 0.00000
|
|
35 14D+2 0.28670 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 1.45130
|
|
37 15D 0 1.12434 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.68982 0.00000
|
|
39 15D-1 0.00000 -0.19348 -2.36912 0.00000 0.00000
|
|
40 15D+2 0.29303 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 -0.25663
|
|
42 16F 0 0.00577 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 -0.00630 0.00000
|
|
44 16F-1 0.00000 0.00948 0.05420 0.00000 0.00000
|
|
45 16F+2 -0.06726 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 -0.01348
|
|
47 16F+3 0.00000 0.00000 0.00000 -0.00722 0.00000
|
|
48 16F-3 0.00000 -0.01075 0.00466 0.00000 0.00000
|
|
49 17F 0 -0.00318 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.13884 0.00000
|
|
51 17F-1 0.00000 -0.07253 -0.78241 0.00000 0.00000
|
|
52 17F+2 0.74263 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.06885
|
|
54 17F+3 0.00000 0.00000 0.00000 0.10578 0.00000
|
|
55 17F-3 0.00000 0.13771 -0.08289 0.00000 0.00000
|
|
56 18F 0 0.01253 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 -0.30324 0.00000
|
|
58 18F-1 0.00000 0.32138 1.46725 0.00000 0.00000
|
|
59 18F+2 -0.67164 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 -0.50492
|
|
61 18F+3 0.00000 0.00000 0.00000 -0.00587 0.00000
|
|
62 18F-3 0.00000 -0.00971 -0.17469 0.00000 0.00000
|
|
63 19G 0 0.03592 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 -0.00294 0.00000
|
|
65 19G-1 0.00000 0.07103 0.02970 0.00000 0.00000
|
|
66 19G+2 -0.02840 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 -0.02088
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00715 0.00000
|
|
69 19G-3 0.00000 0.02016 -0.02718 0.00000 0.00000
|
|
70 19G+4 0.00353 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 -0.00659
|
|
72 20G 0 -0.31183 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 -0.00854 0.00000
|
|
74 20G-1 0.00000 -0.76972 -0.49542 0.00000 0.00000
|
|
75 20G+2 0.35567 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.40112
|
|
77 20G+3 0.00000 0.00000 0.00000 -0.11887 0.00000
|
|
78 20G-3 0.00000 -0.22364 0.37318 0.00000 0.00000
|
|
79 20G+4 -0.06301 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.06979
|
|
81 21H 0 -0.01445 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 -0.01264 0.00000
|
|
83 21H-1 0.00000 -0.00290 0.04116 0.00000 0.00000
|
|
84 21H+2 0.01049 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.03381
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00349 0.00000
|
|
87 21H-3 0.00000 -0.02288 0.01887 0.00000 0.00000
|
|
88 21H+4 -0.00585 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.01852
|
|
90 21H+5 0.00000 0.00000 0.00000 -0.00945 0.00000
|
|
91 21H-5 0.00000 -0.00237 0.00250 0.00000 0.00000
|
|
92 2 C 1S -0.02041 0.00000 0.00000 0.00000 0.00000
|
|
93 2S 0.01273 0.00000 0.00000 0.00000 0.00000
|
|
94 3S -0.65331 0.00000 0.00000 0.00000 0.00000
|
|
95 4S 4.50979 0.00000 0.00000 0.00000 0.00000
|
|
96 5S -4.45777 0.00000 0.00000 0.00000 0.00000
|
|
97 6S -1.25038 0.00000 0.00000 0.00000 0.00000
|
|
98 7PX 0.00000 0.00000 0.00000 0.53975 0.00000
|
|
99 7PY 0.00000 -0.07940 -0.26973 0.00000 0.00000
|
|
100 7PZ -0.09431 0.00000 0.00000 0.00000 0.00000
|
|
101 8PX 0.00000 0.00000 0.00000 -0.45962 0.00000
|
|
102 8PY 0.00000 -0.18475 -0.04409 0.00000 0.00000
|
|
103 8PZ 0.74751 0.00000 0.00000 0.00000 0.00000
|
|
104 9PX 0.00000 0.00000 0.00000 -0.87632 0.00000
|
|
105 9PY 0.00000 -0.74969 -2.72213 0.00000 0.00000
|
|
106 9PZ -7.32111 0.00000 0.00000 0.00000 0.00000
|
|
107 10PX 0.00000 0.00000 0.00000 -0.16973 0.00000
|
|
108 10PY 0.00000 -1.68175 -1.02076 0.00000 0.00000
|
|
109 10PZ -3.99878 0.00000 0.00000 0.00000 0.00000
|
|
110 11PX 0.00000 0.00000 0.00000 0.02212 0.00000
|
|
111 11PY 0.00000 0.00035 0.14321 0.00000 0.00000
|
|
112 11PZ -0.00316 0.00000 0.00000 0.00000 0.00000
|
|
113 12D 0 -0.05839 0.00000 0.00000 0.00000 0.00000
|
|
114 12D+1 0.00000 0.00000 0.00000 0.01303 0.00000
|
|
115 12D-1 0.00000 0.01770 0.00867 0.00000 0.00000
|
|
116 12D+2 0.02137 0.00000 0.00000 0.00000 0.00000
|
|
117 12D-2 0.00000 0.00000 0.00000 0.00000 -0.02369
|
|
118 13D 0 0.46433 0.00000 0.00000 0.00000 0.00000
|
|
119 13D+1 0.00000 0.00000 0.00000 -0.10327 0.00000
|
|
120 13D-1 0.00000 -1.12129 -0.08987 0.00000 0.00000
|
|
121 13D+2 -0.29857 0.00000 0.00000 0.00000 0.00000
|
|
122 13D-2 0.00000 0.00000 0.00000 0.00000 0.06933
|
|
123 14D 0 -10.81614 0.00000 0.00000 0.00000 0.00000
|
|
124 14D+1 0.00000 0.00000 0.00000 1.62166 0.00000
|
|
125 14D-1 0.00000 7.24668 -1.07511 0.00000 0.00000
|
|
126 14D+2 -6.06509 0.00000 0.00000 0.00000 0.00000
|
|
127 14D-2 0.00000 0.00000 0.00000 0.00000 -0.82998
|
|
128 15D 0 -2.05603 0.00000 0.00000 0.00000 0.00000
|
|
129 15D+1 0.00000 0.00000 0.00000 0.49689 0.00000
|
|
130 15D-1 0.00000 0.71008 -1.63551 0.00000 0.00000
|
|
131 15D+2 -0.61908 0.00000 0.00000 0.00000 0.00000
|
|
132 15D-2 0.00000 0.00000 0.00000 0.00000 0.18224
|
|
133 16F 0 -0.02134 0.00000 0.00000 0.00000 0.00000
|
|
134 16F+1 0.00000 0.00000 0.00000 0.07745 0.00000
|
|
135 16F-1 0.00000 0.20764 -0.02197 0.00000 0.00000
|
|
136 16F+2 0.05056 0.00000 0.00000 0.00000 0.00000
|
|
137 16F-2 0.00000 0.00000 0.00000 0.00000 0.09643
|
|
138 16F+3 0.00000 0.00000 0.00000 0.26002 0.00000
|
|
139 16F-3 0.00000 0.05054 0.02685 0.00000 0.00000
|
|
140 17F 0 -0.20410 0.00000 0.00000 0.00000 0.00000
|
|
141 17F+1 0.00000 0.00000 0.00000 -0.06303 0.00000
|
|
142 17F-1 0.00000 -3.31373 -0.32235 0.00000 0.00000
|
|
143 17F+2 0.09947 0.00000 0.00000 0.00000 0.00000
|
|
144 17F-2 0.00000 0.00000 0.00000 0.00000 0.03030
|
|
145 17F+3 0.00000 0.00000 0.00000 0.80685 0.00000
|
|
146 17F-3 0.00000 -0.98924 -0.19416 0.00000 0.00000
|
|
147 18F 0 -0.91065 0.00000 0.00000 0.00000 0.00000
|
|
148 18F+1 0.00000 0.00000 0.00000 0.51693 0.00000
|
|
149 18F-1 0.00000 -0.77867 -1.14857 0.00000 0.00000
|
|
150 18F+2 -0.44760 0.00000 0.00000 0.00000 0.00000
|
|
151 18F-2 0.00000 0.00000 0.00000 0.00000 0.20321
|
|
152 18F+3 0.00000 0.00000 0.00000 0.92968 0.00000
|
|
153 18F-3 0.00000 -0.07194 0.02996 0.00000 0.00000
|
|
154 19G 0 -0.14058 0.00000 0.00000 0.00000 0.00000
|
|
155 19G+1 0.00000 0.00000 0.00000 0.11944 0.00000
|
|
156 19G-1 0.00000 -0.13142 -0.28181 0.00000 0.00000
|
|
157 19G+2 -0.18710 0.00000 0.00000 0.00000 0.00000
|
|
158 19G-2 0.00000 0.00000 0.00000 0.00000 -0.02316
|
|
159 19G+3 0.00000 0.00000 0.00000 0.12660 0.00000
|
|
160 19G-3 0.00000 -0.07064 -0.14734 0.00000 0.00000
|
|
161 19G+4 0.06733 0.00000 0.00000 0.00000 0.00000
|
|
162 19G-4 0.00000 0.00000 0.00000 0.00000 -0.05581
|
|
163 20G 0 1.18549 0.00000 0.00000 0.00000 0.00000
|
|
164 20G+1 0.00000 0.00000 0.00000 -0.32672 0.00000
|
|
165 20G-1 0.00000 3.25250 2.26926 0.00000 0.00000
|
|
166 20G+2 2.02561 0.00000 0.00000 0.00000 0.00000
|
|
167 20G-2 0.00000 0.00000 0.00000 0.00000 -1.07244
|
|
168 20G+3 0.00000 0.00000 0.00000 -1.04109 0.00000
|
|
169 20G-3 0.00000 0.07830 0.86876 0.00000 0.00000
|
|
170 20G+4 1.17102 0.00000 0.00000 0.00000 0.00000
|
|
171 20G-4 0.00000 0.00000 0.00000 0.00000 -0.03552
|
|
172 21H 0 -0.47739 0.00000 0.00000 0.00000 0.00000
|
|
173 21H+1 0.00000 0.00000 0.00000 0.01890 0.00000
|
|
174 21H-1 0.00000 0.06473 -0.53555 0.00000 0.00000
|
|
175 21H+2 -0.35243 0.00000 0.00000 0.00000 0.00000
|
|
176 21H-2 0.00000 0.00000 0.00000 0.00000 0.43953
|
|
177 21H+3 0.00000 0.00000 0.00000 0.07931 0.00000
|
|
178 21H-3 0.00000 -0.22463 0.20751 0.00000 0.00000
|
|
179 21H+4 -0.23863 0.00000 0.00000 0.00000 0.00000
|
|
180 21H-4 0.00000 0.00000 0.00000 0.00000 -0.35371
|
|
181 21H+5 0.00000 0.00000 0.00000 -1.03723 0.00000
|
|
182 21H-5 0.00000 -0.24230 0.15814 0.00000 0.00000
|
|
183 3 H 1S 0.03106 0.00576 -0.05167 0.00000 0.00000
|
|
184 2S 1.19964 -0.80023 -1.49631 0.00000 0.00000
|
|
185 3S -5.19960 4.58948 1.76544 0.00000 0.00000
|
|
186 4S -1.79330 1.57713 -0.51161 0.00000 0.00000
|
|
187 5S 0.15518 -0.03713 -0.08674 0.00000 0.00000
|
|
188 6PX 0.00000 0.00000 0.00000 -0.02865 -0.01479
|
|
189 6PY 0.04542 -0.04910 -0.06197 0.00000 0.00000
|
|
190 6PZ -0.05276 -0.01258 0.08570 0.00000 0.00000
|
|
191 7PX 0.00000 0.00000 0.00000 0.23984 0.09422
|
|
192 7PY -0.46765 0.54630 0.63123 0.00000 0.00000
|
|
193 7PZ 0.73998 0.06188 -0.87923 0.00000 0.00000
|
|
194 8PX 0.00000 0.00000 0.00000 1.33996 0.47706
|
|
195 8PY 0.75793 -4.15412 -1.73815 0.00000 0.00000
|
|
196 8PZ -5.76740 -2.25619 0.13438 0.00000 0.00000
|
|
197 9PX 0.00000 0.00000 0.00000 0.37835 -0.07145
|
|
198 9PY 0.33772 -1.17749 0.19430 0.00000 0.00000
|
|
199 9PZ -1.65846 -0.15353 0.30205 0.00000 0.00000
|
|
200 10D 0 0.11160 0.10575 0.02706 0.00000 0.00000
|
|
201 10D+1 0.00000 0.00000 0.00000 -0.07621 0.00741
|
|
202 10D-1 -0.08370 -0.09907 -0.01770 0.00000 0.00000
|
|
203 10D+2 0.01260 0.10740 0.07152 0.00000 0.00000
|
|
204 10D-2 0.00000 0.00000 0.00000 0.06405 0.04255
|
|
205 11D 0 -1.40699 -1.09924 -0.19068 0.00000 0.00000
|
|
206 11D+1 0.00000 0.00000 0.00000 0.58095 -0.10897
|
|
207 11D-1 0.95464 0.97962 0.34918 0.00000 0.00000
|
|
208 11D+2 -0.14383 -1.13722 -0.55251 0.00000 0.00000
|
|
209 11D-2 0.00000 0.00000 0.00000 -0.64509 -0.42409
|
|
210 12D 0 -1.79533 -1.43658 0.36315 0.00000 0.00000
|
|
211 12D+1 0.00000 0.00000 0.00000 0.39889 -0.16759
|
|
212 12D-1 1.47702 0.60897 -0.03084 0.00000 0.00000
|
|
213 12D+2 -0.21539 -1.21552 -0.28353 0.00000 0.00000
|
|
214 12D-2 0.00000 0.00000 0.00000 -0.17363 -0.17095
|
|
215 13F 0 0.02095 -0.05021 -0.03502 0.00000 0.00000
|
|
216 13F+1 0.00000 0.00000 0.00000 -0.05379 0.02916
|
|
217 13F-1 0.03531 -0.05975 0.02931 0.00000 0.00000
|
|
218 13F+2 0.01918 -0.01866 -0.01498 0.00000 0.00000
|
|
219 13F-2 0.00000 0.00000 0.00000 0.00241 -0.03925
|
|
220 13F+3 0.00000 0.00000 0.00000 -0.00417 0.02770
|
|
221 13F-3 0.03592 -0.00984 -0.02535 0.00000 0.00000
|
|
222 14F 0 -0.41203 0.17632 0.45543 0.00000 0.00000
|
|
223 14F+1 0.00000 0.00000 0.00000 0.22417 -0.20933
|
|
224 14F-1 0.87088 1.14746 -0.06863 0.00000 0.00000
|
|
225 14F+2 0.16218 0.18769 0.10432 0.00000 0.00000
|
|
226 14F-2 0.00000 0.00000 0.00000 -0.28701 0.17152
|
|
227 14F+3 0.00000 0.00000 0.00000 -0.07471 -0.28359
|
|
228 14F-3 -0.01756 0.54595 0.19048 0.00000 0.00000
|
|
229 15G 0 0.02990 -0.01596 0.01664 0.00000 0.00000
|
|
230 15G+1 0.00000 0.00000 0.00000 -0.04671 -0.03112
|
|
231 15G-1 0.01838 0.00621 0.01583 0.00000 0.00000
|
|
232 15G+2 0.05815 0.01132 -0.00996 0.00000 0.00000
|
|
233 15G-2 0.00000 0.00000 0.00000 -0.00674 -0.01954
|
|
234 15G+3 0.00000 0.00000 0.00000 -0.01833 -0.02358
|
|
235 15G-3 -0.01164 -0.02091 0.01000 0.00000 0.00000
|
|
236 15G+4 0.02025 0.04249 0.01506 0.00000 0.00000
|
|
237 15G-4 0.00000 0.00000 0.00000 -0.00397 -0.01342
|
|
238 4 H 1S 0.03106 -0.00576 0.05167 0.00000 0.00000
|
|
239 2S 1.19964 0.80023 1.49631 0.00000 0.00000
|
|
240 3S -5.19960 -4.58948 -1.76544 0.00000 0.00000
|
|
241 4S -1.79330 -1.57713 0.51161 0.00000 0.00000
|
|
242 5S 0.15518 0.03713 0.08674 0.00000 0.00000
|
|
243 6PX 0.00000 0.00000 0.00000 -0.02865 0.01479
|
|
244 6PY -0.04542 -0.04910 -0.06197 0.00000 0.00000
|
|
245 6PZ -0.05276 0.01258 -0.08570 0.00000 0.00000
|
|
246 7PX 0.00000 0.00000 0.00000 0.23984 -0.09422
|
|
247 7PY 0.46765 0.54630 0.63123 0.00000 0.00000
|
|
248 7PZ 0.73998 -0.06188 0.87923 0.00000 0.00000
|
|
249 8PX 0.00000 0.00000 0.00000 1.33996 -0.47706
|
|
250 8PY -0.75793 -4.15412 -1.73815 0.00000 0.00000
|
|
251 8PZ -5.76740 2.25619 -0.13438 0.00000 0.00000
|
|
252 9PX 0.00000 0.00000 0.00000 0.37835 0.07145
|
|
253 9PY -0.33772 -1.17749 0.19430 0.00000 0.00000
|
|
254 9PZ -1.65846 0.15353 -0.30205 0.00000 0.00000
|
|
255 10D 0 0.11160 -0.10575 -0.02706 0.00000 0.00000
|
|
256 10D+1 0.00000 0.00000 0.00000 -0.07621 -0.00741
|
|
257 10D-1 0.08370 -0.09907 -0.01770 0.00000 0.00000
|
|
258 10D+2 0.01260 -0.10740 -0.07152 0.00000 0.00000
|
|
259 10D-2 0.00000 0.00000 0.00000 -0.06405 0.04255
|
|
260 11D 0 -1.40699 1.09924 0.19068 0.00000 0.00000
|
|
261 11D+1 0.00000 0.00000 0.00000 0.58095 0.10897
|
|
262 11D-1 -0.95464 0.97962 0.34918 0.00000 0.00000
|
|
263 11D+2 -0.14383 1.13722 0.55251 0.00000 0.00000
|
|
264 11D-2 0.00000 0.00000 0.00000 0.64509 -0.42409
|
|
265 12D 0 -1.79533 1.43658 -0.36315 0.00000 0.00000
|
|
266 12D+1 0.00000 0.00000 0.00000 0.39889 0.16759
|
|
267 12D-1 -1.47702 0.60897 -0.03084 0.00000 0.00000
|
|
268 12D+2 -0.21539 1.21552 0.28353 0.00000 0.00000
|
|
269 12D-2 0.00000 0.00000 0.00000 0.17363 -0.17095
|
|
270 13F 0 0.02095 0.05021 0.03502 0.00000 0.00000
|
|
271 13F+1 0.00000 0.00000 0.00000 -0.05379 -0.02916
|
|
272 13F-1 -0.03531 -0.05975 0.02931 0.00000 0.00000
|
|
273 13F+2 0.01918 0.01866 0.01498 0.00000 0.00000
|
|
274 13F-2 0.00000 0.00000 0.00000 -0.00241 -0.03925
|
|
275 13F+3 0.00000 0.00000 0.00000 -0.00417 -0.02770
|
|
276 13F-3 -0.03592 -0.00984 -0.02535 0.00000 0.00000
|
|
277 14F 0 -0.41203 -0.17632 -0.45543 0.00000 0.00000
|
|
278 14F+1 0.00000 0.00000 0.00000 0.22417 0.20933
|
|
279 14F-1 -0.87088 1.14746 -0.06863 0.00000 0.00000
|
|
280 14F+2 0.16218 -0.18769 -0.10432 0.00000 0.00000
|
|
281 14F-2 0.00000 0.00000 0.00000 0.28701 0.17152
|
|
282 14F+3 0.00000 0.00000 0.00000 -0.07471 0.28359
|
|
283 14F-3 0.01756 0.54595 0.19048 0.00000 0.00000
|
|
284 15G 0 0.02990 0.01596 -0.01664 0.00000 0.00000
|
|
285 15G+1 0.00000 0.00000 0.00000 -0.04671 0.03112
|
|
286 15G-1 -0.01838 0.00621 0.01583 0.00000 0.00000
|
|
287 15G+2 0.05815 -0.01132 0.00996 0.00000 0.00000
|
|
288 15G-2 0.00000 0.00000 0.00000 0.00674 -0.01954
|
|
289 15G+3 0.00000 0.00000 0.00000 -0.01833 0.02358
|
|
290 15G-3 0.01164 -0.02091 0.01000 0.00000 0.00000
|
|
291 15G+4 0.02025 -0.04249 -0.01506 0.00000 0.00000
|
|
292 15G-4 0.00000 0.00000 0.00000 0.00397 -0.01342
|
|
166 167 168 169 170
|
|
(A1)--V (B1)--V (B2)--V (A1)--V (A2)--V
|
|
Eigenvalues -- 8.67718 8.83050 8.83054 8.90350 8.93641
|
|
1 1 O 1S -0.00795 0.00000 0.00000 0.02696 0.00000
|
|
2 2S 0.20799 0.00000 0.00000 -0.11838 0.00000
|
|
3 3S 0.68037 0.00000 0.00000 -0.07994 0.00000
|
|
4 4S -0.12835 0.00000 0.00000 -2.23430 0.00000
|
|
5 5S -4.67670 0.00000 0.00000 7.75958 0.00000
|
|
6 6S -4.77929 0.00000 0.00000 5.45494 0.00000
|
|
7 7PX 0.00000 -0.00174 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00169 0.00000 0.00000
|
|
9 7PZ 0.01129 0.00000 0.00000 0.10479 0.00000
|
|
10 8PX 0.00000 0.00979 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00734 0.00000 0.00000
|
|
12 8PZ -0.24121 0.00000 0.00000 0.71646 0.00000
|
|
13 9PX 0.00000 0.09432 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 -0.15915 0.00000 0.00000
|
|
15 9PZ 1.92580 0.00000 0.00000 -2.44387 0.00000
|
|
16 10PX 0.00000 -1.62488 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 -1.35601 0.00000 0.00000
|
|
18 10PZ 3.95050 0.00000 0.00000 -4.21758 0.00000
|
|
19 11PX 0.00000 -0.19290 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00550 0.00000 0.00000
|
|
21 11PZ 0.37259 0.00000 0.00000 -0.46227 0.00000
|
|
22 12D 0 -0.06870 0.00000 0.00000 0.03914 0.00000
|
|
23 12D+1 0.00000 0.01899 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.01832 0.00000 0.00000
|
|
25 12D+2 0.00005 0.00000 0.00000 -0.07750 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.04368
|
|
27 13D 0 1.16873 0.00000 0.00000 -0.48416 0.00000
|
|
28 13D+1 0.00000 -0.18582 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 -0.34679 0.00000 0.00000
|
|
30 13D+2 0.01997 0.00000 0.00000 1.14164 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 -0.59082
|
|
32 14D 0 -2.33829 0.00000 0.00000 1.19199 0.00000
|
|
33 14D+1 0.00000 0.25463 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.54273 0.00000 0.00000
|
|
35 14D+2 -0.00957 0.00000 0.00000 -1.48369 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.82759
|
|
37 15D 0 -0.79709 0.00000 0.00000 0.25175 0.00000
|
|
38 15D+1 0.00000 1.05946 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.75755 0.00000 0.00000
|
|
40 15D+2 0.13339 0.00000 0.00000 0.10387 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.18251
|
|
42 16F 0 -0.04749 0.00000 0.00000 0.01182 0.00000
|
|
43 16F+1 0.00000 -0.00715 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 -0.02409 0.00000 0.00000
|
|
45 16F+2 0.00579 0.00000 0.00000 -0.00123 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.02204
|
|
47 16F+3 0.00000 0.00495 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00123 0.00000 0.00000
|
|
49 17F 0 0.38498 0.00000 0.00000 -0.07449 0.00000
|
|
50 17F+1 0.00000 0.20092 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.33939 0.00000 0.00000
|
|
52 17F+2 -0.04632 0.00000 0.00000 0.11453 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 -0.28800
|
|
54 17F+3 0.00000 -0.08754 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 -0.02107 0.00000 0.00000
|
|
56 18F 0 0.65976 0.00000 0.00000 0.59611 0.00000
|
|
57 18F+1 0.00000 -0.49063 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 -0.47467 0.00000 0.00000
|
|
59 18F+2 -0.03063 0.00000 0.00000 0.53602 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 -0.39827
|
|
61 18F+3 0.00000 0.06139 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 -0.02693 0.00000 0.00000
|
|
63 19G 0 0.03069 0.00000 0.00000 0.04637 0.00000
|
|
64 19G+1 0.00000 -0.00340 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.01336 0.00000 0.00000
|
|
66 19G+2 -0.00742 0.00000 0.00000 0.01507 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 -0.03660
|
|
68 19G+3 0.00000 -0.00236 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 -0.00333 0.00000 0.00000
|
|
70 19G+4 -0.00243 0.00000 0.00000 0.00615 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00528
|
|
72 20G 0 -0.60503 0.00000 0.00000 -0.59407 0.00000
|
|
73 20G+1 0.00000 -0.08357 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 -0.08219 0.00000 0.00000
|
|
75 20G+2 0.05196 0.00000 0.00000 -0.34160 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.47203
|
|
77 20G+3 0.00000 0.04226 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.05843 0.00000 0.00000
|
|
79 20G+4 0.03481 0.00000 0.00000 -0.08182 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 -0.06783
|
|
81 21H 0 -0.00544 0.00000 0.00000 -0.00258 0.00000
|
|
82 21H+1 0.00000 -0.02836 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 -0.01450 0.00000 0.00000
|
|
84 21H+2 0.00927 0.00000 0.00000 -0.02251 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.03071
|
|
86 21H+3 0.00000 0.00642 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 -0.00415 0.00000 0.00000
|
|
88 21H+4 0.00888 0.00000 0.00000 -0.02096 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 -0.03293
|
|
90 21H+5 0.00000 0.00383 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.01078 0.00000 0.00000
|
|
92 2 C 1S -0.05091 0.00000 0.00000 -0.02268 0.00000
|
|
93 2S 0.48167 0.00000 0.00000 0.17694 0.00000
|
|
94 3S 1.26191 0.00000 0.00000 0.16967 0.00000
|
|
95 4S 1.78705 0.00000 0.00000 2.24285 0.00000
|
|
96 5S -8.12378 0.00000 0.00000 -1.87948 0.00000
|
|
97 6S -0.51519 0.00000 0.00000 -0.76453 0.00000
|
|
98 7PX 0.00000 1.44182 0.00000 0.00000 0.00000
|
|
99 7PY 0.00000 0.00000 -0.20882 0.00000 0.00000
|
|
100 7PZ 0.54437 0.00000 0.00000 -0.12372 0.00000
|
|
101 8PX 0.00000 -2.78519 0.00000 0.00000 0.00000
|
|
102 8PY 0.00000 0.00000 0.64776 0.00000 0.00000
|
|
103 8PZ -1.42876 0.00000 0.00000 0.90153 0.00000
|
|
104 9PX 0.00000 4.31624 0.00000 0.00000 0.00000
|
|
105 9PY 0.00000 0.00000 -6.73774 0.00000 0.00000
|
|
106 9PZ 10.53726 0.00000 0.00000 -4.93264 0.00000
|
|
107 10PX 0.00000 0.60877 0.00000 0.00000 0.00000
|
|
108 10PY 0.00000 0.00000 -0.65136 0.00000 0.00000
|
|
109 10PZ 5.61565 0.00000 0.00000 -4.34895 0.00000
|
|
110 11PX 0.00000 0.22358 0.00000 0.00000 0.00000
|
|
111 11PY 0.00000 0.00000 -0.21692 0.00000 0.00000
|
|
112 11PZ 0.31753 0.00000 0.00000 -0.10453 0.00000
|
|
113 12D 0 -0.21493 0.00000 0.00000 -0.07101 0.00000
|
|
114 12D+1 0.00000 -0.04819 0.00000 0.00000 0.00000
|
|
115 12D-1 0.00000 0.00000 -0.10463 0.00000 0.00000
|
|
116 12D+2 -0.00806 0.00000 0.00000 0.02427 0.00000
|
|
117 12D-2 0.00000 0.00000 0.00000 0.00000 0.05578
|
|
118 13D 0 0.79965 0.00000 0.00000 0.52704 0.00000
|
|
119 13D+1 0.00000 -0.09130 0.00000 0.00000 0.00000
|
|
120 13D-1 0.00000 0.00000 0.00520 0.00000 0.00000
|
|
121 13D+2 -0.03263 0.00000 0.00000 -0.13168 0.00000
|
|
122 13D-2 0.00000 0.00000 0.00000 0.00000 -0.08414
|
|
123 14D 0 1.57764 0.00000 0.00000 -7.14383 0.00000
|
|
124 14D+1 0.00000 0.12381 0.00000 0.00000 0.00000
|
|
125 14D-1 0.00000 0.00000 6.09693 0.00000 0.00000
|
|
126 14D+2 2.76998 0.00000 0.00000 -3.27485 0.00000
|
|
127 14D-2 0.00000 0.00000 0.00000 0.00000 1.60995
|
|
128 15D 0 0.53519 0.00000 0.00000 -1.67857 0.00000
|
|
129 15D+1 0.00000 0.22320 0.00000 0.00000 0.00000
|
|
130 15D-1 0.00000 0.00000 0.53645 0.00000 0.00000
|
|
131 15D+2 0.85737 0.00000 0.00000 -0.92313 0.00000
|
|
132 15D-2 0.00000 0.00000 0.00000 0.00000 0.24648
|
|
133 16F 0 0.14502 0.00000 0.00000 0.14808 0.00000
|
|
134 16F+1 0.00000 0.15047 0.00000 0.00000 0.00000
|
|
135 16F-1 0.00000 0.00000 -0.07677 0.00000 0.00000
|
|
136 16F+2 -0.14415 0.00000 0.00000 -0.04419 0.00000
|
|
137 16F-2 0.00000 0.00000 0.00000 0.00000 -0.40256
|
|
138 16F+3 0.00000 -0.19430 0.00000 0.00000 0.00000
|
|
139 16F-3 0.00000 0.00000 -0.12185 0.00000 0.00000
|
|
140 17F 0 0.15145 0.00000 0.00000 0.01087 0.00000
|
|
141 17F+1 0.00000 0.00079 0.00000 0.00000 0.00000
|
|
142 17F-1 0.00000 0.00000 -1.21630 0.00000 0.00000
|
|
143 17F+2 -0.89449 0.00000 0.00000 0.39489 0.00000
|
|
144 17F-2 0.00000 0.00000 0.00000 0.00000 -0.86472
|
|
145 17F+3 0.00000 -0.37054 0.00000 0.00000 0.00000
|
|
146 17F-3 0.00000 0.00000 -0.17904 0.00000 0.00000
|
|
147 18F 0 0.05259 0.00000 0.00000 0.53665 0.00000
|
|
148 18F+1 0.00000 0.64803 0.00000 0.00000 0.00000
|
|
149 18F-1 0.00000 0.00000 -0.14963 0.00000 0.00000
|
|
150 18F+2 -1.25805 0.00000 0.00000 0.66485 0.00000
|
|
151 18F-2 0.00000 0.00000 0.00000 0.00000 -0.96034
|
|
152 18F+3 0.00000 -0.74602 0.00000 0.00000 0.00000
|
|
153 18F-3 0.00000 0.00000 -0.28316 0.00000 0.00000
|
|
154 19G 0 0.40413 0.00000 0.00000 -0.16189 0.00000
|
|
155 19G+1 0.00000 0.18679 0.00000 0.00000 0.00000
|
|
156 19G-1 0.00000 0.00000 -0.03573 0.00000 0.00000
|
|
157 19G+2 0.01906 0.00000 0.00000 -0.14175 0.00000
|
|
158 19G-2 0.00000 0.00000 0.00000 0.00000 0.10739
|
|
159 19G+3 0.00000 0.12121 0.00000 0.00000 0.00000
|
|
160 19G-3 0.00000 0.00000 -0.14742 0.00000 0.00000
|
|
161 19G+4 0.02758 0.00000 0.00000 0.03965 0.00000
|
|
162 19G-4 0.00000 0.00000 0.00000 0.00000 0.02271
|
|
163 20G 0 0.67856 0.00000 0.00000 1.26116 0.00000
|
|
164 20G+1 0.00000 0.13371 0.00000 0.00000 0.00000
|
|
165 20G-1 0.00000 0.00000 0.48211 0.00000 0.00000
|
|
166 20G+2 0.38711 0.00000 0.00000 2.09402 0.00000
|
|
167 20G-2 0.00000 0.00000 0.00000 0.00000 -0.47327
|
|
168 20G+3 0.00000 0.53817 0.00000 0.00000 0.00000
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|
169 20G-3 0.00000 0.00000 0.43081 0.00000 0.00000
|
|
170 20G+4 -0.03070 0.00000 0.00000 0.55731 0.00000
|
|
171 20G-4 0.00000 0.00000 0.00000 0.00000 -0.87077
|
|
172 21H 0 0.35636 0.00000 0.00000 0.08309 0.00000
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|
173 21H+1 0.00000 -0.17684 0.00000 0.00000 0.00000
|
|
174 21H-1 0.00000 0.00000 0.09812 0.00000 0.00000
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|
175 21H+2 -0.14365 0.00000 0.00000 -0.55458 0.00000
|
|
176 21H-2 0.00000 0.00000 0.00000 0.00000 -0.22592
|
|
177 21H+3 0.00000 -0.12299 0.00000 0.00000 0.00000
|
|
178 21H-3 0.00000 0.00000 -0.02059 0.00000 0.00000
|
|
179 21H+4 -0.19851 0.00000 0.00000 0.18790 0.00000
|
|
180 21H-4 0.00000 0.00000 0.00000 0.00000 1.00761
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181 21H+5 0.00000 0.43197 0.00000 0.00000 0.00000
|
|
182 21H-5 0.00000 0.00000 1.05383 0.00000 0.00000
|
|
183 3 H 1S 0.05800 0.00000 0.01231 -0.00155 0.00000
|
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184 2S -0.41199 0.00000 -1.23124 1.11552 0.00000
|
|
185 3S 6.75920 0.00000 6.78785 -4.68470 0.00000
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|
186 4S 3.30564 0.00000 1.49001 -1.54948 0.00000
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|
187 5S 0.04202 0.00000 0.19448 0.05541 0.00000
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|
188 6PX 0.00000 0.01723 0.00000 0.00000 0.03654
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189 6PY 0.01609 0.00000 -0.05674 0.04340 0.00000
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190 6PZ -0.01646 0.00000 0.03815 -0.02175 0.00000
|
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191 7PX 0.00000 -0.04723 0.00000 0.00000 -0.26905
|
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192 7PY -0.01627 0.00000 0.68864 -0.46408 0.00000
|
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193 7PZ 0.08682 0.00000 -0.45849 0.28343 0.00000
|
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194 8PX 0.00000 -0.99895 0.00000 0.00000 -1.18165
|
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195 8PY -2.78591 0.00000 -4.25634 0.50156 0.00000
|
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196 8PZ 1.12050 0.00000 1.15357 -3.79083 0.00000
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|
197 9PX 0.00000 -0.52946 0.00000 0.00000 -0.39752
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|
198 9PY -1.67566 0.00000 -1.28729 0.25379 0.00000
|
|
199 9PZ 0.45655 0.00000 0.48620 -1.04094 0.00000
|
|
200 10D 0 0.03358 0.00000 0.09093 0.07286 0.00000
|
|
201 10D+1 0.00000 0.05042 0.00000 0.00000 0.07071
|
|
202 10D-1 0.05867 0.00000 0.02193 -0.07108 0.00000
|
|
203 10D+2 0.04955 0.00000 0.04889 0.01388 0.00000
|
|
204 10D-2 0.00000 -0.06337 0.00000 0.00000 -0.11213
|
|
205 11D 0 -0.20771 0.00000 -0.75329 -0.99249 0.00000
|
|
206 11D+1 0.00000 -0.24509 0.00000 0.00000 -0.58665
|
|
207 11D-1 -0.40103 0.00000 -0.09081 0.64985 0.00000
|
|
208 11D+2 -0.28052 0.00000 -0.42897 -0.20358 0.00000
|
|
209 11D-2 0.00000 0.27670 0.00000 0.00000 0.61971
|
|
210 12D 0 -0.36031 0.00000 -0.63660 -0.78345 0.00000
|
|
211 12D+1 0.00000 -0.32331 0.00000 0.00000 -0.27086
|
|
212 12D-1 -0.10175 0.00000 -0.67488 0.99860 0.00000
|
|
213 12D+2 -0.45526 0.00000 -0.66195 -0.37902 0.00000
|
|
214 12D-2 0.00000 0.45004 0.00000 0.00000 0.21453
|
|
215 13F 0 0.01631 0.00000 0.05167 0.00951 0.00000
|
|
216 13F+1 0.00000 0.00519 0.00000 0.00000 0.00458
|
|
217 13F-1 -0.01099 0.00000 -0.02983 0.02131 0.00000
|
|
218 13F+2 -0.00969 0.00000 -0.02945 0.00552 0.00000
|
|
219 13F-2 0.00000 0.00013 0.00000 0.00000 0.00000
|
|
220 13F+3 0.00000 0.03282 0.00000 0.00000 -0.02656
|
|
221 13F-3 0.03037 0.00000 0.01688 0.00767 0.00000
|
|
222 14F 0 -0.07451 0.00000 -0.39319 -0.07303 0.00000
|
|
223 14F+1 0.00000 -0.09710 0.00000 0.00000 -0.18287
|
|
224 14F-1 0.12316 0.00000 0.37959 0.44674 0.00000
|
|
225 14F+2 0.08700 0.00000 0.08170 0.05461 0.00000
|
|
226 14F-2 0.00000 0.08391 0.00000 0.00000 0.23696
|
|
227 14F+3 0.00000 0.04593 0.00000 0.00000 0.08366
|
|
228 14F-3 -0.06042 0.00000 -0.09082 0.16216 0.00000
|
|
229 15G 0 -0.00809 0.00000 0.03310 0.00160 0.00000
|
|
230 15G+1 0.00000 0.01919 0.00000 0.00000 -0.00519
|
|
231 15G-1 0.00630 0.00000 0.02074 0.01798 0.00000
|
|
232 15G+2 0.00786 0.00000 -0.02605 0.04656 0.00000
|
|
233 15G-2 0.00000 0.02249 0.00000 0.00000 0.01280
|
|
234 15G+3 0.00000 0.05115 0.00000 0.00000 0.05883
|
|
235 15G-3 0.03540 0.00000 0.02097 0.01066 0.00000
|
|
236 15G+4 0.02471 0.00000 0.00072 -0.00735 0.00000
|
|
237 15G-4 0.00000 -0.05642 0.00000 0.00000 0.00062
|
|
238 4 H 1S 0.05800 0.00000 -0.01231 -0.00155 0.00000
|
|
239 2S -0.41199 0.00000 1.23124 1.11552 0.00000
|
|
240 3S 6.75920 0.00000 -6.78785 -4.68470 0.00000
|
|
241 4S 3.30564 0.00000 -1.49001 -1.54948 0.00000
|
|
242 5S 0.04202 0.00000 -0.19448 0.05541 0.00000
|
|
243 6PX 0.00000 0.01723 0.00000 0.00000 -0.03654
|
|
244 6PY -0.01609 0.00000 -0.05674 -0.04340 0.00000
|
|
245 6PZ -0.01646 0.00000 -0.03815 -0.02175 0.00000
|
|
246 7PX 0.00000 -0.04723 0.00000 0.00000 0.26905
|
|
247 7PY 0.01627 0.00000 0.68864 0.46408 0.00000
|
|
248 7PZ 0.08682 0.00000 0.45849 0.28343 0.00000
|
|
249 8PX 0.00000 -0.99895 0.00000 0.00000 1.18165
|
|
250 8PY 2.78591 0.00000 -4.25634 -0.50156 0.00000
|
|
251 8PZ 1.12050 0.00000 -1.15357 -3.79083 0.00000
|
|
252 9PX 0.00000 -0.52946 0.00000 0.00000 0.39752
|
|
253 9PY 1.67566 0.00000 -1.28729 -0.25379 0.00000
|
|
254 9PZ 0.45655 0.00000 -0.48620 -1.04094 0.00000
|
|
255 10D 0 0.03358 0.00000 -0.09093 0.07286 0.00000
|
|
256 10D+1 0.00000 0.05042 0.00000 0.00000 -0.07071
|
|
257 10D-1 -0.05867 0.00000 0.02193 0.07108 0.00000
|
|
258 10D+2 0.04955 0.00000 -0.04889 0.01388 0.00000
|
|
259 10D-2 0.00000 0.06337 0.00000 0.00000 -0.11213
|
|
260 11D 0 -0.20771 0.00000 0.75329 -0.99249 0.00000
|
|
261 11D+1 0.00000 -0.24509 0.00000 0.00000 0.58665
|
|
262 11D-1 0.40103 0.00000 -0.09081 -0.64985 0.00000
|
|
263 11D+2 -0.28052 0.00000 0.42897 -0.20358 0.00000
|
|
264 11D-2 0.00000 -0.27670 0.00000 0.00000 0.61971
|
|
265 12D 0 -0.36031 0.00000 0.63660 -0.78345 0.00000
|
|
266 12D+1 0.00000 -0.32331 0.00000 0.00000 0.27086
|
|
267 12D-1 0.10175 0.00000 -0.67488 -0.99860 0.00000
|
|
268 12D+2 -0.45526 0.00000 0.66195 -0.37902 0.00000
|
|
269 12D-2 0.00000 -0.45004 0.00000 0.00000 0.21453
|
|
270 13F 0 0.01631 0.00000 -0.05167 0.00951 0.00000
|
|
271 13F+1 0.00000 0.00519 0.00000 0.00000 -0.00458
|
|
272 13F-1 0.01099 0.00000 -0.02983 -0.02131 0.00000
|
|
273 13F+2 -0.00969 0.00000 0.02945 0.00552 0.00000
|
|
274 13F-2 0.00000 -0.00013 0.00000 0.00000 0.00000
|
|
275 13F+3 0.00000 0.03282 0.00000 0.00000 0.02656
|
|
276 13F-3 -0.03037 0.00000 0.01688 -0.00767 0.00000
|
|
277 14F 0 -0.07451 0.00000 0.39319 -0.07303 0.00000
|
|
278 14F+1 0.00000 -0.09710 0.00000 0.00000 0.18287
|
|
279 14F-1 -0.12316 0.00000 0.37959 -0.44674 0.00000
|
|
280 14F+2 0.08700 0.00000 -0.08170 0.05461 0.00000
|
|
281 14F-2 0.00000 -0.08391 0.00000 0.00000 0.23696
|
|
282 14F+3 0.00000 0.04593 0.00000 0.00000 -0.08366
|
|
283 14F-3 0.06042 0.00000 -0.09082 -0.16216 0.00000
|
|
284 15G 0 -0.00809 0.00000 -0.03310 0.00160 0.00000
|
|
285 15G+1 0.00000 0.01919 0.00000 0.00000 0.00519
|
|
286 15G-1 -0.00630 0.00000 0.02074 -0.01798 0.00000
|
|
287 15G+2 0.00786 0.00000 0.02605 0.04656 0.00000
|
|
288 15G-2 0.00000 -0.02249 0.00000 0.00000 0.01280
|
|
289 15G+3 0.00000 0.05115 0.00000 0.00000 -0.05883
|
|
290 15G-3 -0.03540 0.00000 0.02097 -0.01066 0.00000
|
|
291 15G+4 0.02471 0.00000 -0.00072 -0.00735 0.00000
|
|
292 15G-4 0.00000 0.05642 0.00000 0.00000 0.00062
|
|
171 172 173 174 175
|
|
(B1)--V (B2)--V (A1)--V (A1)--V (B1)--V
|
|
Eigenvalues -- 9.06011 9.17132 9.31136 9.50107 9.50718
|
|
1 1 O 1S 0.00000 0.00000 0.02218 0.02382 0.00000
|
|
2 2S 0.00000 0.00000 -0.14350 -0.10820 0.00000
|
|
3 3S 0.00000 0.00000 -0.34177 -0.14087 0.00000
|
|
4 4S 0.00000 0.00000 0.48790 0.43745 0.00000
|
|
5 5S 0.00000 0.00000 -4.74587 -7.86166 0.00000
|
|
6 6S 0.00000 0.00000 -1.77190 -3.93512 0.00000
|
|
7 7PX 0.02075 0.00000 0.00000 0.00000 0.07437
|
|
8 7PY 0.00000 -0.00683 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.02452 0.01076 0.00000
|
|
10 8PX 0.47224 0.00000 0.00000 0.00000 0.50204
|
|
11 8PY 0.00000 -0.26085 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 -0.20857 -0.28008 0.00000
|
|
13 9PX -2.15734 0.00000 0.00000 0.00000 -2.13944
|
|
14 9PY 0.00000 1.20595 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 1.99142 2.99447 0.00000
|
|
16 10PX -2.64093 0.00000 0.00000 0.00000 -4.75488
|
|
17 10PY 0.00000 -0.67798 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 2.55057 3.42412 0.00000
|
|
19 11PX -0.18857 0.00000 0.00000 0.00000 -0.11111
|
|
20 11PY 0.00000 -0.09517 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.22141 0.26431 0.00000
|
|
22 12D 0 0.00000 0.00000 0.01119 0.01097 0.00000
|
|
23 12D+1 0.03518 0.00000 0.00000 0.00000 0.08423
|
|
24 12D-1 0.00000 0.00266 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 -0.02337 0.03014 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 -0.20262 -0.02421 0.00000
|
|
28 13D+1 -0.40177 0.00000 0.00000 0.00000 -1.29460
|
|
29 13D-1 0.00000 -0.16668 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.32797 -0.40754 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 -0.61856 -1.52984 0.00000
|
|
33 14D+1 2.29141 0.00000 0.00000 0.00000 3.52415
|
|
34 14D-1 0.00000 -0.70933 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 -0.52452 0.85272 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 -0.84155 -0.65586 0.00000
|
|
38 15D+1 1.13222 0.00000 0.00000 0.00000 2.44453
|
|
39 15D-1 0.00000 0.52570 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.02650 0.18028 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 -0.01916 -0.04663 0.00000
|
|
43 16F+1 0.09353 0.00000 0.00000 0.00000 0.05960
|
|
44 16F-1 0.00000 -0.06541 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 -0.01135 0.03093 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 -0.00873 0.00000 0.00000 0.00000 0.00709
|
|
48 16F-3 0.00000 0.00759 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.16273 0.55816 0.00000
|
|
50 17F+1 -0.95818 0.00000 0.00000 0.00000 -0.57733
|
|
51 17F-1 0.00000 0.76703 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.20104 -0.34475 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.13488 0.00000 0.00000 0.00000 -0.14436
|
|
55 17F-3 0.00000 -0.11943 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.13459 0.38011 0.00000
|
|
57 18F+1 -0.40575 0.00000 0.00000 0.00000 -1.61295
|
|
58 18F-1 0.00000 -0.35450 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.17296 -0.53808 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.01211 0.00000 0.00000 0.00000 0.01191
|
|
62 18F-3 0.00000 -0.04309 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00061 0.00490 0.00000
|
|
64 19G+1 0.00434 0.00000 0.00000 0.00000 -0.00442
|
|
65 19G-1 0.00000 0.00346 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.01952 -0.02468 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.02442 0.00000 0.00000 0.00000 -0.02732
|
|
69 19G-3 0.00000 -0.02561 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 -0.00541 -0.00116 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00230 -0.31800 0.00000
|
|
73 20G+1 0.24925 0.00000 0.00000 0.00000 0.52489
|
|
74 20G-1 0.00000 -0.12599 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 -0.25127 0.42359 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 -0.24398 0.00000 0.00000 0.00000 0.23538
|
|
78 20G-3 0.00000 0.26679 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.06705 0.00168 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00019 0.05993 0.00000
|
|
82 21H+1 -0.01751 0.00000 0.00000 0.00000 -0.03191
|
|
83 21H-1 0.00000 -0.01451 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 -0.03115 -0.03446 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 -0.03951 0.00000 0.00000 0.00000 0.06610
|
|
87 21H-3 0.00000 0.04122 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.04339 0.00611 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00079 0.00000 0.00000 0.00000 -0.00046
|
|
91 21H-5 0.00000 -0.00369 0.00000 0.00000 0.00000
|
|
92 2 C 1S 0.00000 0.00000 0.01694 0.02055 0.00000
|
|
93 2S 0.00000 0.00000 -0.06252 -1.31326 0.00000
|
|
94 3S 0.00000 0.00000 0.32780 -6.34210 0.00000
|
|
95 4S 0.00000 0.00000 -2.98600 6.91845 0.00000
|
|
96 5S 0.00000 0.00000 -1.02727 31.19746 0.00000
|
|
97 6S 0.00000 0.00000 -0.40782 4.66943 0.00000
|
|
98 7PX 0.18214 0.00000 0.00000 0.00000 0.14908
|
|
99 7PY 0.00000 0.06788 0.00000 0.00000 0.00000
|
|
100 7PZ 0.00000 0.00000 0.10555 0.22157 0.00000
|
|
101 8PX -0.99243 0.00000 0.00000 0.00000 -0.79314
|
|
102 8PY 0.00000 -0.44946 0.00000 0.00000 0.00000
|
|
103 8PZ 0.00000 0.00000 -1.02597 -0.20848 0.00000
|
|
104 9PX 3.11369 0.00000 0.00000 0.00000 3.44032
|
|
105 9PY 0.00000 7.71934 0.00000 0.00000 0.00000
|
|
106 9PZ 0.00000 0.00000 9.13141 -4.84304 0.00000
|
|
107 10PX 1.04308 0.00000 0.00000 0.00000 1.26538
|
|
108 10PY 0.00000 1.89317 0.00000 0.00000 0.00000
|
|
109 10PZ 0.00000 0.00000 1.60336 -1.30303 0.00000
|
|
110 11PX 0.00795 0.00000 0.00000 0.00000 -0.10573
|
|
111 11PY 0.00000 0.12251 0.00000 0.00000 0.00000
|
|
112 11PZ 0.00000 0.00000 0.04541 -0.15077 0.00000
|
|
113 12D 0 0.00000 0.00000 0.02241 -0.01747 0.00000
|
|
114 12D+1 0.07715 0.00000 0.00000 0.00000 0.05485
|
|
115 12D-1 0.00000 -0.01583 0.00000 0.00000 0.00000
|
|
116 12D+2 0.00000 0.00000 -0.08870 -0.08997 0.00000
|
|
117 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 13D 0 0.00000 0.00000 -0.02612 0.20975 0.00000
|
|
119 13D+1 -0.17271 0.00000 0.00000 0.00000 -0.29591
|
|
120 13D-1 0.00000 -0.27563 0.00000 0.00000 0.00000
|
|
121 13D+2 0.00000 0.00000 0.58842 -0.52764 0.00000
|
|
122 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 14D 0 0.00000 0.00000 1.42701 3.13839 0.00000
|
|
124 14D+1 2.43912 0.00000 0.00000 0.00000 5.86087
|
|
125 14D-1 0.00000 -3.02550 0.00000 0.00000 0.00000
|
|
126 14D+2 0.00000 0.00000 -0.22877 -6.36562 0.00000
|
|
127 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 15D 0 0.00000 0.00000 -0.12448 1.34584 0.00000
|
|
129 15D+1 0.76740 0.00000 0.00000 0.00000 1.03480
|
|
130 15D-1 0.00000 -0.18869 0.00000 0.00000 0.00000
|
|
131 15D+2 0.00000 0.00000 -0.15810 -1.38298 0.00000
|
|
132 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 16F 0 0.00000 0.00000 0.08807 -0.10465 0.00000
|
|
134 16F+1 0.22808 0.00000 0.00000 0.00000 -0.10769
|
|
135 16F-1 0.00000 -0.29756 0.00000 0.00000 0.00000
|
|
136 16F+2 0.00000 0.00000 0.24164 -0.28507 0.00000
|
|
137 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 16F+3 -0.08520 0.00000 0.00000 0.00000 0.06310
|
|
139 16F-3 0.00000 -0.01561 0.00000 0.00000 0.00000
|
|
140 17F 0 0.00000 0.00000 0.61849 2.29411 0.00000
|
|
141 17F+1 1.28970 0.00000 0.00000 0.00000 1.58907
|
|
142 17F-1 0.00000 -1.09774 0.00000 0.00000 0.00000
|
|
143 17F+2 0.00000 0.00000 -0.09045 1.86747 0.00000
|
|
144 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 17F+3 -0.12771 0.00000 0.00000 0.00000 0.22197
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|
146 17F-3 0.00000 -0.59951 0.00000 0.00000 0.00000
|
|
147 18F 0 0.00000 0.00000 0.33509 1.96274 0.00000
|
|
148 18F+1 1.64737 0.00000 0.00000 0.00000 1.47717
|
|
149 18F-1 0.00000 0.11148 0.00000 0.00000 0.00000
|
|
150 18F+2 0.00000 0.00000 0.25782 1.25044 0.00000
|
|
151 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 18F+3 -0.03450 0.00000 0.00000 0.00000 0.23853
|
|
153 18F-3 0.00000 -0.16044 0.00000 0.00000 0.00000
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|
154 19G 0 0.00000 0.00000 0.00416 -0.21940 0.00000
|
|
155 19G+1 -0.35257 0.00000 0.00000 0.00000 -0.31857
|
|
156 19G-1 0.00000 0.30606 0.00000 0.00000 0.00000
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|
157 19G+2 0.00000 0.00000 0.02883 0.26287 0.00000
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|
158 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 19G+3 -0.01503 0.00000 0.00000 0.00000 0.18442
|
|
160 19G-3 0.00000 0.07842 0.00000 0.00000 0.00000
|
|
161 19G+4 0.00000 0.00000 -0.14212 0.00762 0.00000
|
|
162 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
163 20G 0 0.00000 0.00000 0.84646 0.48142 0.00000
|
|
164 20G+1 1.46534 0.00000 0.00000 0.00000 1.67400
|
|
165 20G-1 0.00000 -0.28366 0.00000 0.00000 0.00000
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|
166 20G+2 0.00000 0.00000 0.60060 -1.39088 0.00000
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|
167 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 20G+3 0.22640 0.00000 0.00000 0.00000 -0.52691
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|
169 20G-3 0.00000 -0.00953 0.00000 0.00000 0.00000
|
|
170 20G+4 0.00000 0.00000 1.06522 0.42933 0.00000
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|
171 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
172 21H 0 0.00000 0.00000 0.07768 0.64465 0.00000
|
|
173 21H+1 0.81947 0.00000 0.00000 0.00000 0.59698
|
|
174 21H-1 0.00000 -0.51562 0.00000 0.00000 0.00000
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|
175 21H+2 0.00000 0.00000 0.04956 -0.60381 0.00000
|
|
176 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
177 21H+3 -0.72334 0.00000 0.00000 0.00000 0.87051
|
|
178 21H-3 0.00000 0.76725 0.00000 0.00000 0.00000
|
|
179 21H+4 0.00000 0.00000 -1.14071 -0.24613 0.00000
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|
180 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
181 21H+5 -0.00978 0.00000 0.00000 0.00000 0.03613
|
|
182 21H-5 0.00000 -0.20305 0.00000 0.00000 0.00000
|
|
183 3 H 1S 0.00000 -0.00200 -0.05050 -0.05966 0.00000
|
|
184 2S 0.00000 1.00667 -1.37764 0.92879 0.00000
|
|
185 3S 0.00000 -5.79111 3.58223 -12.94060 0.00000
|
|
186 4S 0.00000 -1.70745 1.88186 -5.95129 0.00000
|
|
187 5S 0.00000 -0.08124 -0.02974 -0.25960 0.00000
|
|
188 6PX 0.01705 0.00000 0.00000 0.00000 -0.02335
|
|
189 6PY 0.00000 0.04204 -0.10771 -0.00429 0.00000
|
|
190 6PZ 0.00000 -0.03372 0.07122 0.01342 0.00000
|
|
191 7PX -0.15164 0.00000 0.00000 0.00000 0.11959
|
|
192 7PY 0.00000 -0.58301 0.99288 -0.20448 0.00000
|
|
193 7PZ 0.00000 0.30083 -0.66287 0.12257 0.00000
|
|
194 8PX -0.26694 0.00000 0.00000 0.00000 0.68187
|
|
195 8PY 0.00000 2.73696 -3.18092 5.94099 0.00000
|
|
196 8PZ 0.00000 -2.33413 0.68050 -3.44478 0.00000
|
|
197 9PX -0.01367 0.00000 0.00000 0.00000 0.24541
|
|
198 9PY 0.00000 1.01900 -1.33781 3.18829 0.00000
|
|
199 9PZ 0.00000 -0.75484 0.43386 -1.70479 0.00000
|
|
200 10D 0 0.00000 0.05553 0.04657 0.00549 0.00000
|
|
201 10D+1 -0.00711 0.00000 0.00000 0.00000 0.00266
|
|
202 10D-1 0.00000 -0.09074 0.00956 -0.08034 0.00000
|
|
203 10D+2 0.00000 0.03293 0.00448 -0.03378 0.00000
|
|
204 10D-2 -0.04948 0.00000 0.00000 0.00000 0.05896
|
|
205 11D 0 0.00000 -0.37107 -0.61624 0.13857 0.00000
|
|
206 11D+1 -0.03101 0.00000 0.00000 0.00000 -0.04621
|
|
207 11D-1 0.00000 0.66427 -0.11473 1.01415 0.00000
|
|
208 11D+2 0.00000 -0.09108 -0.09915 0.85701 0.00000
|
|
209 11D-2 0.27059 0.00000 0.00000 0.00000 -0.47334
|
|
210 12D 0 0.00000 -0.06442 -0.66078 0.27345 0.00000
|
|
211 12D+1 0.12188 0.00000 0.00000 0.00000 0.01158
|
|
212 12D-1 0.00000 0.79359 -0.81529 1.31813 0.00000
|
|
213 12D+2 0.00000 0.41390 -0.73654 1.21578 0.00000
|
|
214 12D-2 0.11059 0.00000 0.00000 0.00000 -0.33399
|
|
215 13F 0 0.00000 -0.00078 0.02666 -0.01683 0.00000
|
|
216 13F+1 -0.05298 0.00000 0.00000 0.00000 0.05071
|
|
217 13F-1 0.00000 -0.07600 0.00366 0.00068 0.00000
|
|
218 13F+2 0.00000 -0.03855 0.01318 -0.02506 0.00000
|
|
219 13F-2 0.03764 0.00000 0.00000 0.00000 -0.02222
|
|
220 13F+3 -0.03557 0.00000 0.00000 0.00000 -0.01792
|
|
221 13F-3 0.00000 -0.08411 0.02970 -0.02969 0.00000
|
|
222 14F 0 0.00000 0.04363 -0.46687 0.26243 0.00000
|
|
223 14F+1 0.16003 0.00000 0.00000 0.00000 -0.23587
|
|
224 14F-1 0.00000 0.35241 0.22319 0.08387 0.00000
|
|
225 14F+2 0.00000 0.19683 -0.13142 0.45571 0.00000
|
|
226 14F-2 -0.03884 0.00000 0.00000 0.00000 0.08350
|
|
227 14F+3 0.11679 0.00000 0.00000 0.00000 -0.29604
|
|
228 14F-3 0.00000 0.27052 -0.15391 -0.34605 0.00000
|
|
229 15G 0 0.00000 0.02071 -0.02284 0.02829 0.00000
|
|
230 15G+1 -0.00576 0.00000 0.00000 0.00000 0.01324
|
|
231 15G-1 0.00000 -0.00626 0.01681 -0.00085 0.00000
|
|
232 15G+2 0.00000 -0.01246 0.03134 0.03429 0.00000
|
|
233 15G-2 0.02362 0.00000 0.00000 0.00000 0.00775
|
|
234 15G+3 0.03218 0.00000 0.00000 0.00000 -0.02366
|
|
235 15G-3 0.00000 0.02051 0.00966 -0.01301 0.00000
|
|
236 15G+4 0.00000 -0.05714 -0.00140 -0.04848 0.00000
|
|
237 15G-4 0.01498 0.00000 0.00000 0.00000 0.04757
|
|
238 4 H 1S 0.00000 0.00200 -0.05050 -0.05966 0.00000
|
|
239 2S 0.00000 -1.00667 -1.37764 0.92879 0.00000
|
|
240 3S 0.00000 5.79111 3.58223 -12.94060 0.00000
|
|
241 4S 0.00000 1.70745 1.88186 -5.95129 0.00000
|
|
242 5S 0.00000 0.08124 -0.02974 -0.25960 0.00000
|
|
243 6PX 0.01705 0.00000 0.00000 0.00000 -0.02335
|
|
244 6PY 0.00000 0.04204 0.10771 0.00429 0.00000
|
|
245 6PZ 0.00000 0.03372 0.07122 0.01342 0.00000
|
|
246 7PX -0.15164 0.00000 0.00000 0.00000 0.11959
|
|
247 7PY 0.00000 -0.58301 -0.99288 0.20448 0.00000
|
|
248 7PZ 0.00000 -0.30083 -0.66287 0.12257 0.00000
|
|
249 8PX -0.26694 0.00000 0.00000 0.00000 0.68187
|
|
250 8PY 0.00000 2.73696 3.18092 -5.94099 0.00000
|
|
251 8PZ 0.00000 2.33413 0.68050 -3.44478 0.00000
|
|
252 9PX -0.01367 0.00000 0.00000 0.00000 0.24541
|
|
253 9PY 0.00000 1.01900 1.33781 -3.18829 0.00000
|
|
254 9PZ 0.00000 0.75484 0.43386 -1.70479 0.00000
|
|
255 10D 0 0.00000 -0.05553 0.04657 0.00549 0.00000
|
|
256 10D+1 -0.00711 0.00000 0.00000 0.00000 0.00266
|
|
257 10D-1 0.00000 -0.09074 -0.00956 0.08034 0.00000
|
|
258 10D+2 0.00000 -0.03293 0.00448 -0.03378 0.00000
|
|
259 10D-2 0.04948 0.00000 0.00000 0.00000 -0.05896
|
|
260 11D 0 0.00000 0.37107 -0.61624 0.13857 0.00000
|
|
261 11D+1 -0.03101 0.00000 0.00000 0.00000 -0.04621
|
|
262 11D-1 0.00000 0.66427 0.11473 -1.01415 0.00000
|
|
263 11D+2 0.00000 0.09108 -0.09915 0.85701 0.00000
|
|
264 11D-2 -0.27059 0.00000 0.00000 0.00000 0.47334
|
|
265 12D 0 0.00000 0.06442 -0.66078 0.27345 0.00000
|
|
266 12D+1 0.12188 0.00000 0.00000 0.00000 0.01158
|
|
267 12D-1 0.00000 0.79359 0.81529 -1.31813 0.00000
|
|
268 12D+2 0.00000 -0.41390 -0.73654 1.21578 0.00000
|
|
269 12D-2 -0.11059 0.00000 0.00000 0.00000 0.33399
|
|
270 13F 0 0.00000 0.00078 0.02666 -0.01683 0.00000
|
|
271 13F+1 -0.05298 0.00000 0.00000 0.00000 0.05071
|
|
272 13F-1 0.00000 -0.07600 -0.00366 -0.00068 0.00000
|
|
273 13F+2 0.00000 0.03855 0.01318 -0.02506 0.00000
|
|
274 13F-2 -0.03764 0.00000 0.00000 0.00000 0.02222
|
|
275 13F+3 -0.03557 0.00000 0.00000 0.00000 -0.01792
|
|
276 13F-3 0.00000 -0.08411 -0.02970 0.02969 0.00000
|
|
277 14F 0 0.00000 -0.04363 -0.46687 0.26243 0.00000
|
|
278 14F+1 0.16003 0.00000 0.00000 0.00000 -0.23587
|
|
279 14F-1 0.00000 0.35241 -0.22319 -0.08387 0.00000
|
|
280 14F+2 0.00000 -0.19683 -0.13142 0.45571 0.00000
|
|
281 14F-2 0.03884 0.00000 0.00000 0.00000 -0.08350
|
|
282 14F+3 0.11679 0.00000 0.00000 0.00000 -0.29604
|
|
283 14F-3 0.00000 0.27052 0.15391 0.34605 0.00000
|
|
284 15G 0 0.00000 -0.02071 -0.02284 0.02829 0.00000
|
|
285 15G+1 -0.00576 0.00000 0.00000 0.00000 0.01324
|
|
286 15G-1 0.00000 -0.00626 -0.01681 0.00085 0.00000
|
|
287 15G+2 0.00000 0.01246 0.03134 0.03429 0.00000
|
|
288 15G-2 -0.02362 0.00000 0.00000 0.00000 -0.00775
|
|
289 15G+3 0.03218 0.00000 0.00000 0.00000 -0.02366
|
|
290 15G-3 0.00000 0.02051 -0.00966 0.01301 0.00000
|
|
291 15G+4 0.00000 0.05714 -0.00140 -0.04848 0.00000
|
|
292 15G-4 -0.01498 0.00000 0.00000 0.00000 -0.04757
|
|
176 177 178 179 180
|
|
(A2)--V (B2)--V (B1)--V (A1)--V (A1)--V
|
|
Eigenvalues -- 9.70936 9.71867 9.84755 9.92117 9.99912
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.01888 0.01515
|
|
2 2S 0.00000 0.00000 0.00000 -0.18851 -0.04579
|
|
3 3S 0.00000 0.00000 0.00000 -0.72744 0.05152
|
|
4 4S 0.00000 0.00000 0.00000 3.45825 -0.24275
|
|
5 5S 0.00000 0.00000 0.00000 -15.30518 -3.78375
|
|
6 6S 0.00000 0.00000 0.00000 -9.72761 -1.93202
|
|
7 7PX 0.00000 0.00000 0.09450 0.00000 0.00000
|
|
8 7PY 0.00000 0.11012 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 -0.07886 -0.00520
|
|
10 8PX 0.00000 0.00000 0.00143 0.00000 0.00000
|
|
11 8PY 0.00000 0.77545 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 -1.01982 -0.05665
|
|
13 9PX 0.00000 0.00000 0.35368 0.00000 0.00000
|
|
14 9PY 0.00000 -3.80034 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 5.26036 1.90645
|
|
16 10PX 0.00000 0.00000 -1.79138 0.00000 0.00000
|
|
17 10PY 0.00000 -5.10428 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 10.07007 1.97168
|
|
19 11PX 0.00000 0.00000 0.07715 0.00000 0.00000
|
|
20 11PY 0.00000 -0.07215 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 1.01730 0.29052
|
|
22 12D 0 0.00000 0.00000 0.00000 -0.05821 0.01469
|
|
23 12D+1 0.00000 0.00000 0.06340 0.00000 0.00000
|
|
24 12D-1 0.00000 0.09291 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 -0.04003 0.00041
|
|
26 12D-2 -0.03741 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.78524 0.02258
|
|
28 13D+1 0.00000 0.00000 -1.19366 0.00000 0.00000
|
|
29 13D-1 0.00000 -1.40823 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.62074 -0.08161
|
|
31 13D-2 0.51333 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 -3.52083 -1.02135
|
|
33 14D+1 0.00000 0.00000 1.23250 0.00000 0.00000
|
|
34 14D-1 0.00000 4.86152 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 -1.27085 0.07487
|
|
36 14D-2 -1.16640 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 -2.73002 -0.69255
|
|
38 15D+1 0.00000 0.00000 0.98742 0.00000 0.00000
|
|
39 15D-1 0.00000 2.56529 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 -0.36548 -0.03452
|
|
41 15D-2 -0.30060 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 -0.06093 -0.01406
|
|
43 16F+1 0.00000 0.00000 -0.04424 0.00000 0.00000
|
|
44 16F-1 0.00000 0.08715 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 -0.02738 -0.01376
|
|
46 16F-2 -0.04567 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 -0.00362 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00429 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.62490 0.27226
|
|
50 17F+1 0.00000 0.00000 0.32591 0.00000 0.00000
|
|
51 17F-1 0.00000 -0.92992 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.38000 0.13973
|
|
53 17F-2 0.46776 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.08939 0.00000 0.00000
|
|
55 17F-3 0.00000 -0.10935 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.98322 0.48429
|
|
57 18F+1 0.00000 0.00000 -1.12619 0.00000 0.00000
|
|
58 18F-1 0.00000 -1.74436 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.84973 -0.03860
|
|
60 18F-2 0.77699 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 -0.04572 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00037 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 -0.00071 0.01074
|
|
64 19G+1 0.00000 0.00000 -0.01409 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00941 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.03013 0.01519
|
|
67 19G-2 0.02868 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.01363 0.00000 0.00000
|
|
69 19G-3 0.00000 -0.02215 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00137 0.00157
|
|
71 19G-4 0.00383 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 -0.29416 -0.36900
|
|
73 20G+1 0.00000 0.00000 0.41364 0.00000 0.00000
|
|
74 20G-1 0.00000 0.44044 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 -0.58590 -0.10930
|
|
76 20G-2 -0.55858 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 -0.09290 0.00000 0.00000
|
|
78 20G-3 0.00000 0.19456 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 -0.04243 0.04802
|
|
80 20G-4 -0.02357 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.03775 0.00950
|
|
82 21H+1 0.00000 0.00000 0.01659 0.00000 0.00000
|
|
83 21H-1 0.00000 -0.04478 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.03324 -0.01152
|
|
85 21H-2 0.08491 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 -0.04661 0.00000 0.00000
|
|
87 21H-3 0.00000 0.06296 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 -0.01609 -0.00143
|
|
89 21H-4 -0.02745 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00054 0.00000 0.00000
|
|
91 21H-5 0.00000 -0.00170 0.00000 0.00000 0.00000
|
|
92 2 C 1S 0.00000 0.00000 0.00000 0.01252 -0.00250
|
|
93 2S 0.00000 0.00000 0.00000 -1.14029 -0.11551
|
|
94 3S 0.00000 0.00000 0.00000 -5.87250 -0.74564
|
|
95 4S 0.00000 0.00000 0.00000 7.28345 2.04874
|
|
96 5S 0.00000 0.00000 0.00000 31.03658 -1.57905
|
|
97 6S 0.00000 0.00000 0.00000 5.19447 -0.26668
|
|
98 7PX 0.00000 0.00000 -0.11612 0.00000 0.00000
|
|
99 7PY 0.00000 0.08375 0.00000 0.00000 0.00000
|
|
100 7PZ 0.00000 0.00000 0.00000 0.18220 -0.20791
|
|
101 8PX 0.00000 0.00000 -0.06935 0.00000 0.00000
|
|
102 8PY 0.00000 -0.86381 0.00000 0.00000 0.00000
|
|
103 8PZ 0.00000 0.00000 0.00000 -1.63580 0.27612
|
|
104 9PX 0.00000 0.00000 2.21104 0.00000 0.00000
|
|
105 9PY 0.00000 3.70597 0.00000 0.00000 0.00000
|
|
106 9PZ 0.00000 0.00000 0.00000 9.38243 3.19980
|
|
107 10PX 0.00000 0.00000 0.44741 0.00000 0.00000
|
|
108 10PY 0.00000 1.02887 0.00000 0.00000 0.00000
|
|
109 10PZ 0.00000 0.00000 0.00000 2.25480 1.91109
|
|
110 11PX 0.00000 0.00000 -0.05761 0.00000 0.00000
|
|
111 11PY 0.00000 -0.32589 0.00000 0.00000 0.00000
|
|
112 11PZ 0.00000 0.00000 0.00000 -0.16753 -0.04921
|
|
113 12D 0 0.00000 0.00000 0.00000 -0.01718 0.03873
|
|
114 12D+1 0.00000 0.00000 -0.02039 0.00000 0.00000
|
|
115 12D-1 0.00000 0.07976 0.00000 0.00000 0.00000
|
|
116 12D+2 0.00000 0.00000 0.00000 -0.05101 -0.03640
|
|
117 12D-2 0.03673 0.00000 0.00000 0.00000 0.00000
|
|
118 13D 0 0.00000 0.00000 0.00000 0.86682 0.11238
|
|
119 13D+1 0.00000 0.00000 0.35703 0.00000 0.00000
|
|
120 13D-1 0.00000 -0.84583 0.00000 0.00000 0.00000
|
|
121 13D+2 0.00000 0.00000 0.00000 -0.54312 -0.18981
|
|
122 13D-2 -0.34459 0.00000 0.00000 0.00000 0.00000
|
|
123 14D 0 0.00000 0.00000 0.00000 3.46512 3.85240
|
|
124 14D+1 0.00000 0.00000 0.38594 0.00000 0.00000
|
|
125 14D-1 0.00000 10.43004 0.00000 0.00000 0.00000
|
|
126 14D+2 0.00000 0.00000 0.00000 -3.51876 2.38775
|
|
127 14D-2 3.44420 0.00000 0.00000 0.00000 0.00000
|
|
128 15D 0 0.00000 0.00000 0.00000 0.97293 0.68184
|
|
129 15D+1 0.00000 0.00000 0.13266 0.00000 0.00000
|
|
130 15D-1 0.00000 1.61954 0.00000 0.00000 0.00000
|
|
131 15D+2 0.00000 0.00000 0.00000 -1.36317 0.73872
|
|
132 15D-2 0.31963 0.00000 0.00000 0.00000 0.00000
|
|
133 16F 0 0.00000 0.00000 0.00000 -0.60544 -0.15870
|
|
134 16F+1 0.00000 0.00000 -0.48384 0.00000 0.00000
|
|
135 16F-1 0.00000 0.02081 0.00000 0.00000 0.00000
|
|
136 16F+2 0.00000 0.00000 0.00000 -0.11866 0.35438
|
|
137 16F-2 0.10287 0.00000 0.00000 0.00000 0.00000
|
|
138 16F+3 0.00000 0.00000 -0.12992 0.00000 0.00000
|
|
139 16F-3 0.00000 0.07265 0.00000 0.00000 0.00000
|
|
140 17F 0 0.00000 0.00000 0.00000 3.11474 0.69009
|
|
141 17F+1 0.00000 0.00000 1.06883 0.00000 0.00000
|
|
142 17F-1 0.00000 0.71529 0.00000 0.00000 0.00000
|
|
143 17F+2 0.00000 0.00000 0.00000 1.44092 -0.36282
|
|
144 17F-2 -0.46314 0.00000 0.00000 0.00000 0.00000
|
|
145 17F+3 0.00000 0.00000 -0.09463 0.00000 0.00000
|
|
146 17F-3 0.00000 -0.20950 0.00000 0.00000 0.00000
|
|
147 18F 0 0.00000 0.00000 0.00000 1.69979 -0.06149
|
|
148 18F+1 0.00000 0.00000 0.16924 0.00000 0.00000
|
|
149 18F-1 0.00000 0.28760 0.00000 0.00000 0.00000
|
|
150 18F+2 0.00000 0.00000 0.00000 1.32791 -0.47197
|
|
151 18F-2 -0.48114 0.00000 0.00000 0.00000 0.00000
|
|
152 18F+3 0.00000 0.00000 -0.15420 0.00000 0.00000
|
|
153 18F-3 0.00000 -0.04798 0.00000 0.00000 0.00000
|
|
154 19G 0 0.00000 0.00000 0.00000 0.24038 -0.08544
|
|
155 19G+1 0.00000 0.00000 0.01832 0.00000 0.00000
|
|
156 19G-1 0.00000 -0.50408 0.00000 0.00000 0.00000
|
|
157 19G+2 0.00000 0.00000 0.00000 -0.44197 -0.00462
|
|
158 19G-2 -0.65922 0.00000 0.00000 0.00000 0.00000
|
|
159 19G+3 0.00000 0.00000 -0.14906 0.00000 0.00000
|
|
160 19G-3 0.00000 0.25205 0.00000 0.00000 0.00000
|
|
161 19G+4 0.00000 0.00000 0.00000 -0.02838 0.90622
|
|
162 19G-4 0.11822 0.00000 0.00000 0.00000 0.00000
|
|
163 20G 0 0.00000 0.00000 0.00000 1.03129 0.41897
|
|
164 20G+1 0.00000 0.00000 -0.20622 0.00000 0.00000
|
|
165 20G-1 0.00000 3.98594 0.00000 0.00000 0.00000
|
|
166 20G+2 0.00000 0.00000 0.00000 1.83448 -0.45820
|
|
167 20G-2 1.67973 0.00000 0.00000 0.00000 0.00000
|
|
168 20G+3 0.00000 0.00000 0.47192 0.00000 0.00000
|
|
169 20G-3 0.00000 -0.27757 0.00000 0.00000 0.00000
|
|
170 20G+4 0.00000 0.00000 0.00000 0.51281 -1.03616
|
|
171 20G-4 -0.79236 0.00000 0.00000 0.00000 0.00000
|
|
172 21H 0 0.00000 0.00000 0.00000 -0.25923 0.72215
|
|
173 21H+1 0.00000 0.00000 -0.68630 0.00000 0.00000
|
|
174 21H-1 0.00000 0.74031 0.00000 0.00000 0.00000
|
|
175 21H+2 0.00000 0.00000 0.00000 0.34423 0.48548
|
|
176 21H-2 0.89637 0.00000 0.00000 0.00000 0.00000
|
|
177 21H+3 0.00000 0.00000 -0.54556 0.00000 0.00000
|
|
178 21H-3 0.00000 0.67938 0.00000 0.00000 0.00000
|
|
179 21H+4 0.00000 0.00000 0.00000 0.02795 0.26297
|
|
180 21H-4 0.71256 0.00000 0.00000 0.00000 0.00000
|
|
181 21H+5 0.00000 0.00000 -0.02108 0.00000 0.00000
|
|
182 21H-5 0.00000 -0.05429 0.00000 0.00000 0.00000
|
|
183 3 H 1S 0.00000 -0.03634 0.00000 -0.04127 -0.09341
|
|
184 2S 0.00000 -0.00138 0.00000 1.37245 0.30320
|
|
185 3S 0.00000 3.41341 0.00000 -8.07945 2.13355
|
|
186 4S 0.00000 0.21905 0.00000 -4.45068 1.40640
|
|
187 5S 0.00000 0.29193 0.00000 -0.28290 -0.06167
|
|
188 6PX 0.03280 0.00000 0.02031 0.00000 0.00000
|
|
189 6PY 0.00000 0.04609 0.00000 0.01618 -0.03304
|
|
190 6PZ 0.00000 -0.00623 0.00000 -0.01722 -0.02581
|
|
191 7PX -0.09325 0.00000 -0.12827 0.00000 0.00000
|
|
192 7PY 0.00000 -0.13064 0.00000 -0.30950 0.17059
|
|
193 7PZ 0.00000 -0.01466 0.00000 0.21879 0.05415
|
|
194 8PX -1.77780 0.00000 -0.48338 0.00000 0.00000
|
|
195 8PY 0.00000 -2.65113 0.00000 2.51662 -0.21012
|
|
196 8PZ 0.00000 -1.42408 0.00000 -3.68110 1.54394
|
|
197 9PX -0.49402 0.00000 -0.08929 0.00000 0.00000
|
|
198 9PY 0.00000 -0.54189 0.00000 1.88070 -0.20499
|
|
199 9PZ 0.00000 -0.56811 0.00000 -1.61667 0.76053
|
|
200 10D 0 0.00000 0.04178 0.00000 -0.01329 -0.04962
|
|
201 10D+1 0.07770 0.00000 0.00120 0.00000 0.00000
|
|
202 10D-1 0.00000 -0.01800 0.00000 -0.05656 -0.05410
|
|
203 10D+2 0.00000 -0.03204 0.00000 -0.05731 -0.11988
|
|
204 10D-2 -0.02195 0.00000 -0.04884 0.00000 0.00000
|
|
205 11D 0 0.00000 -0.50444 0.00000 -0.45279 0.42308
|
|
206 11D+1 -0.43660 0.00000 0.03014 0.00000 0.00000
|
|
207 11D-1 0.00000 0.44366 0.00000 0.88170 -0.14019
|
|
208 11D+2 0.00000 -0.64596 0.00000 0.34759 0.29635
|
|
209 11D-2 0.55083 0.00000 0.38930 0.00000 0.00000
|
|
210 12D 0 0.00000 -0.82361 0.00000 -0.43558 0.52629
|
|
211 12D+1 -0.28722 0.00000 0.00965 0.00000 0.00000
|
|
212 12D-1 0.00000 0.55680 0.00000 1.17335 -0.43158
|
|
213 12D+2 0.00000 -0.71336 0.00000 0.29004 -0.01627
|
|
214 12D-2 0.72680 0.00000 0.16616 0.00000 0.00000
|
|
215 13F 0 0.00000 -0.00882 0.00000 -0.00253 0.10959
|
|
216 13F+1 0.03677 0.00000 -0.07504 0.00000 0.00000
|
|
217 13F-1 0.00000 0.08593 0.00000 0.04037 -0.06622
|
|
218 13F+2 0.00000 -0.01288 0.00000 0.01054 -0.07884
|
|
219 13F-2 -0.02726 0.00000 0.02436 0.00000 0.00000
|
|
220 13F+3 0.16059 0.00000 -0.00174 0.00000 0.00000
|
|
221 13F-3 0.00000 0.08243 0.00000 0.04471 0.02786
|
|
222 14F 0 0.00000 0.18060 0.00000 0.11176 0.06360
|
|
223 14F+1 -0.04152 0.00000 0.23248 0.00000 0.00000
|
|
224 14F-1 0.00000 0.31031 0.00000 0.31321 -0.14483
|
|
225 14F+2 0.00000 0.12260 0.00000 0.28001 -0.06909
|
|
226 14F-2 0.21864 0.00000 -0.04970 0.00000 0.00000
|
|
227 14F+3 0.10803 0.00000 0.19212 0.00000 0.00000
|
|
228 14F-3 0.00000 0.24259 0.00000 -0.11145 -0.02173
|
|
229 15G 0 0.00000 0.04444 0.00000 0.00613 0.04339
|
|
230 15G+1 -0.02307 0.00000 -0.01241 0.00000 0.00000
|
|
231 15G-1 0.00000 0.04103 0.00000 0.00941 -0.10636
|
|
232 15G+2 0.00000 0.02933 0.00000 0.05305 -0.05977
|
|
233 15G-2 -0.00831 0.00000 0.03515 0.00000 0.00000
|
|
234 15G+3 0.02957 0.00000 -0.00731 0.00000 0.00000
|
|
235 15G-3 0.00000 0.01001 0.00000 -0.04972 0.03585
|
|
236 15G+4 0.00000 0.05730 0.00000 0.01991 -0.01862
|
|
237 15G-4 -0.13140 0.00000 -0.05635 0.00000 0.00000
|
|
238 4 H 1S 0.00000 0.03634 0.00000 -0.04127 -0.09341
|
|
239 2S 0.00000 0.00138 0.00000 1.37245 0.30320
|
|
240 3S 0.00000 -3.41341 0.00000 -8.07945 2.13355
|
|
241 4S 0.00000 -0.21905 0.00000 -4.45068 1.40640
|
|
242 5S 0.00000 -0.29193 0.00000 -0.28290 -0.06167
|
|
243 6PX -0.03280 0.00000 0.02031 0.00000 0.00000
|
|
244 6PY 0.00000 0.04609 0.00000 -0.01618 0.03304
|
|
245 6PZ 0.00000 0.00623 0.00000 -0.01722 -0.02581
|
|
246 7PX 0.09325 0.00000 -0.12827 0.00000 0.00000
|
|
247 7PY 0.00000 -0.13064 0.00000 0.30950 -0.17059
|
|
248 7PZ 0.00000 0.01466 0.00000 0.21879 0.05415
|
|
249 8PX 1.77780 0.00000 -0.48338 0.00000 0.00000
|
|
250 8PY 0.00000 -2.65113 0.00000 -2.51662 0.21012
|
|
251 8PZ 0.00000 1.42408 0.00000 -3.68110 1.54394
|
|
252 9PX 0.49402 0.00000 -0.08929 0.00000 0.00000
|
|
253 9PY 0.00000 -0.54189 0.00000 -1.88070 0.20499
|
|
254 9PZ 0.00000 0.56811 0.00000 -1.61667 0.76053
|
|
255 10D 0 0.00000 -0.04178 0.00000 -0.01329 -0.04962
|
|
256 10D+1 -0.07770 0.00000 0.00120 0.00000 0.00000
|
|
257 10D-1 0.00000 -0.01800 0.00000 0.05656 0.05410
|
|
258 10D+2 0.00000 0.03204 0.00000 -0.05731 -0.11988
|
|
259 10D-2 -0.02195 0.00000 0.04884 0.00000 0.00000
|
|
260 11D 0 0.00000 0.50444 0.00000 -0.45279 0.42308
|
|
261 11D+1 0.43660 0.00000 0.03014 0.00000 0.00000
|
|
262 11D-1 0.00000 0.44366 0.00000 -0.88170 0.14019
|
|
263 11D+2 0.00000 0.64596 0.00000 0.34759 0.29635
|
|
264 11D-2 0.55083 0.00000 -0.38930 0.00000 0.00000
|
|
265 12D 0 0.00000 0.82361 0.00000 -0.43558 0.52629
|
|
266 12D+1 0.28722 0.00000 0.00965 0.00000 0.00000
|
|
267 12D-1 0.00000 0.55680 0.00000 -1.17335 0.43158
|
|
268 12D+2 0.00000 0.71336 0.00000 0.29004 -0.01627
|
|
269 12D-2 0.72680 0.00000 -0.16616 0.00000 0.00000
|
|
270 13F 0 0.00000 0.00882 0.00000 -0.00253 0.10959
|
|
271 13F+1 -0.03677 0.00000 -0.07504 0.00000 0.00000
|
|
272 13F-1 0.00000 0.08593 0.00000 -0.04037 0.06622
|
|
273 13F+2 0.00000 0.01288 0.00000 0.01054 -0.07884
|
|
274 13F-2 -0.02726 0.00000 -0.02436 0.00000 0.00000
|
|
275 13F+3 -0.16059 0.00000 -0.00174 0.00000 0.00000
|
|
276 13F-3 0.00000 0.08243 0.00000 -0.04471 -0.02786
|
|
277 14F 0 0.00000 -0.18060 0.00000 0.11176 0.06360
|
|
278 14F+1 0.04152 0.00000 0.23248 0.00000 0.00000
|
|
279 14F-1 0.00000 0.31031 0.00000 -0.31321 0.14483
|
|
280 14F+2 0.00000 -0.12260 0.00000 0.28001 -0.06909
|
|
281 14F-2 0.21864 0.00000 0.04970 0.00000 0.00000
|
|
282 14F+3 -0.10803 0.00000 0.19212 0.00000 0.00000
|
|
283 14F-3 0.00000 0.24259 0.00000 0.11145 0.02173
|
|
284 15G 0 0.00000 -0.04444 0.00000 0.00613 0.04339
|
|
285 15G+1 0.02307 0.00000 -0.01241 0.00000 0.00000
|
|
286 15G-1 0.00000 0.04103 0.00000 -0.00941 0.10636
|
|
287 15G+2 0.00000 -0.02933 0.00000 0.05305 -0.05977
|
|
288 15G-2 -0.00831 0.00000 -0.03515 0.00000 0.00000
|
|
289 15G+3 -0.02957 0.00000 -0.00731 0.00000 0.00000
|
|
290 15G-3 0.00000 0.01001 0.00000 0.04972 -0.03585
|
|
291 15G+4 0.00000 -0.05730 0.00000 0.01991 -0.01862
|
|
292 15G-4 -0.13140 0.00000 0.05635 0.00000 0.00000
|
|
181 182 183 184 185
|
|
(A2)--V (B2)--V (B1)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 10.02283 10.06757 10.11022 10.13118 10.18129
|
|
1 1 O 1S 0.00000 0.00000 0.00000 -0.00025 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.13799 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.72555 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 1.75674 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 1.12392 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 1.05572 0.00000
|
|
7 7PX 0.00000 0.00000 0.01123 0.00000 0.00000
|
|
8 7PY 0.00000 0.06096 0.00000 0.00000 0.03674
|
|
9 7PZ 0.00000 0.00000 0.00000 0.02087 0.00000
|
|
10 8PX 0.00000 0.00000 0.10579 0.00000 0.00000
|
|
11 8PY 0.00000 -0.03245 0.00000 0.00000 0.23958
|
|
12 8PZ 0.00000 0.00000 0.00000 -0.18006 0.00000
|
|
13 9PX 0.00000 0.00000 -0.47500 0.00000 0.00000
|
|
14 9PY 0.00000 0.31041 0.00000 0.00000 -0.95464
|
|
15 9PZ 0.00000 0.00000 0.00000 -1.28701 0.00000
|
|
16 10PX 0.00000 0.00000 -0.89932 0.00000 0.00000
|
|
17 10PY 0.00000 0.25146 0.00000 0.00000 -3.62321
|
|
18 10PZ 0.00000 0.00000 0.00000 -0.83869 0.00000
|
|
19 11PX 0.00000 0.00000 0.01789 0.00000 0.00000
|
|
20 11PY 0.00000 0.17909 0.00000 0.00000 -0.10066
|
|
21 11PZ 0.00000 0.00000 0.00000 -0.25887 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 -0.01773 0.00000
|
|
23 12D+1 0.00000 0.00000 0.01327 0.00000 0.00000
|
|
24 12D-1 0.00000 0.03065 0.00000 0.00000 0.04273
|
|
25 12D+2 0.00000 0.00000 0.00000 -0.00076 0.00000
|
|
26 12D-2 0.01120 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 -0.17694 0.00000
|
|
28 13D+1 0.00000 0.00000 -0.14194 0.00000 0.00000
|
|
29 13D-1 0.00000 -0.61022 0.00000 0.00000 -0.55277
|
|
30 13D+2 0.00000 0.00000 0.00000 0.06934 0.00000
|
|
31 13D-2 -0.22910 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.93761 0.00000
|
|
33 14D+1 0.00000 0.00000 0.60187 0.00000 0.00000
|
|
34 14D-1 0.00000 0.44607 0.00000 0.00000 1.69768
|
|
35 14D+2 0.00000 0.00000 0.00000 -0.08060 0.00000
|
|
36 14D-2 0.41958 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.41441 0.00000
|
|
38 15D+1 0.00000 0.00000 0.46883 0.00000 0.00000
|
|
39 15D-1 0.00000 -0.25043 0.00000 0.00000 1.97863
|
|
40 15D+2 0.00000 0.00000 0.00000 -0.10263 0.00000
|
|
41 15D-2 0.11196 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 -0.01242 0.00000
|
|
43 16F+1 0.00000 0.00000 0.01505 0.00000 0.00000
|
|
44 16F-1 0.00000 -0.03493 0.00000 0.00000 0.03272
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00886 0.00000
|
|
46 16F-2 0.00358 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00028 0.00000 0.00000
|
|
48 16F-3 0.00000 -0.00116 0.00000 0.00000 0.00088
|
|
49 17F 0 0.00000 0.00000 0.00000 -0.20660 0.00000
|
|
50 17F+1 0.00000 0.00000 -0.16789 0.00000 0.00000
|
|
51 17F-1 0.00000 0.08554 0.00000 0.00000 -0.29201
|
|
52 17F+2 0.00000 0.00000 0.00000 -0.11058 0.00000
|
|
53 17F-2 -0.03236 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.01059 0.00000 0.00000
|
|
55 17F-3 0.00000 0.07206 0.00000 0.00000 0.00713
|
|
56 18F 0 0.00000 0.00000 0.00000 -0.59125 0.00000
|
|
57 18F+1 0.00000 0.00000 -0.23664 0.00000 0.00000
|
|
58 18F-1 0.00000 -0.32689 0.00000 0.00000 -0.96468
|
|
59 18F+2 0.00000 0.00000 0.00000 0.17613 0.00000
|
|
60 18F-2 -0.30662 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 -0.13349 0.00000 0.00000
|
|
62 18F-3 0.00000 -0.10480 0.00000 0.00000 -0.10148
|
|
63 19G 0 0.00000 0.00000 0.00000 -0.00991 0.00000
|
|
64 19G+1 0.00000 0.00000 -0.00674 0.00000 0.00000
|
|
65 19G-1 0.00000 -0.01093 0.00000 0.00000 -0.02739
|
|
66 19G+2 0.00000 0.00000 0.00000 -0.01253 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00262 0.00000 0.00000
|
|
69 19G-3 0.00000 0.01003 0.00000 0.00000 -0.00081
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00054 0.00000
|
|
71 19G-4 0.00195 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.50156 0.00000
|
|
73 20G+1 0.00000 0.00000 0.08350 0.00000 0.00000
|
|
74 20G-1 0.00000 0.32375 0.00000 0.00000 0.26389
|
|
75 20G+2 0.00000 0.00000 0.00000 -0.01629 0.00000
|
|
76 20G-2 0.12185 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.10179 0.00000 0.00000
|
|
78 20G-3 0.00000 -0.02518 0.00000 0.00000 0.10489
|
|
79 20G+4 0.00000 0.00000 0.00000 0.01781 0.00000
|
|
80 20G-4 0.05040 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00450 0.00000
|
|
82 21H+1 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
83 21H-1 0.00000 0.04722 0.00000 0.00000 0.01058
|
|
84 21H+2 0.00000 0.00000 0.00000 0.02802 0.00000
|
|
85 21H-2 -0.03963 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 -0.04044 0.00000 0.00000
|
|
87 21H-3 0.00000 -0.05711 0.00000 0.00000 -0.02720
|
|
88 21H+4 0.00000 0.00000 0.00000 -0.00043 0.00000
|
|
89 21H-4 -0.00416 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00469 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00096 0.00000 0.00000 0.00087
|
|
92 2 C 1S 0.00000 0.00000 0.00000 0.02338 0.00000
|
|
93 2S 0.00000 0.00000 0.00000 -0.19757 0.00000
|
|
94 3S 0.00000 0.00000 0.00000 -0.73023 0.00000
|
|
95 4S 0.00000 0.00000 0.00000 0.31497 0.00000
|
|
96 5S 0.00000 0.00000 0.00000 3.18362 0.00000
|
|
97 6S 0.00000 0.00000 0.00000 -0.31157 0.00000
|
|
98 7PX 0.00000 0.00000 0.23718 0.00000 0.00000
|
|
99 7PY 0.00000 -0.55175 0.00000 0.00000 0.82696
|
|
100 7PZ 0.00000 0.00000 0.00000 0.55581 0.00000
|
|
101 8PX 0.00000 0.00000 -0.94661 0.00000 0.00000
|
|
102 8PY 0.00000 0.37264 0.00000 0.00000 -1.94833
|
|
103 8PZ 0.00000 0.00000 0.00000 -1.23538 0.00000
|
|
104 9PX 0.00000 0.00000 2.58493 0.00000 0.00000
|
|
105 9PY 0.00000 8.79663 0.00000 0.00000 -1.23807
|
|
106 9PZ 0.00000 0.00000 0.00000 -2.09261 0.00000
|
|
107 10PX 0.00000 0.00000 1.06321 0.00000 0.00000
|
|
108 10PY 0.00000 3.36085 0.00000 0.00000 1.35411
|
|
109 10PZ 0.00000 0.00000 0.00000 -1.04061 0.00000
|
|
110 11PX 0.00000 0.00000 -0.10658 0.00000 0.00000
|
|
111 11PY 0.00000 -0.16658 0.00000 0.00000 -0.33928
|
|
112 11PZ 0.00000 0.00000 0.00000 0.19681 0.00000
|
|
113 12D 0 0.00000 0.00000 0.00000 -0.03899 0.00000
|
|
114 12D+1 0.00000 0.00000 0.08315 0.00000 0.00000
|
|
115 12D-1 0.00000 -0.06173 0.00000 0.00000 0.29558
|
|
116 12D+2 0.00000 0.00000 0.00000 -0.16269 0.00000
|
|
117 12D-2 -0.07048 0.00000 0.00000 0.00000 0.00000
|
|
118 13D 0 0.00000 0.00000 0.00000 -0.24073 0.00000
|
|
119 13D+1 0.00000 0.00000 -0.01037 0.00000 0.00000
|
|
120 13D-1 0.00000 0.10987 0.00000 0.00000 0.07020
|
|
121 13D+2 0.00000 0.00000 0.00000 -0.04709 0.00000
|
|
122 13D-2 -0.08834 0.00000 0.00000 0.00000 0.00000
|
|
123 14D 0 0.00000 0.00000 0.00000 -2.99080 0.00000
|
|
124 14D+1 0.00000 0.00000 0.01253 0.00000 0.00000
|
|
125 14D-1 0.00000 -5.62465 0.00000 0.00000 5.64548
|
|
126 14D+2 0.00000 0.00000 0.00000 -2.05115 0.00000
|
|
127 14D-2 1.14344 0.00000 0.00000 0.00000 0.00000
|
|
128 15D 0 0.00000 0.00000 0.00000 -0.25835 0.00000
|
|
129 15D+1 0.00000 0.00000 -0.13656 0.00000 0.00000
|
|
130 15D-1 0.00000 -1.09151 0.00000 0.00000 0.74251
|
|
131 15D+2 0.00000 0.00000 0.00000 -0.12292 0.00000
|
|
132 15D-2 0.50961 0.00000 0.00000 0.00000 0.00000
|
|
133 16F 0 0.00000 0.00000 0.00000 0.49006 0.00000
|
|
134 16F+1 0.00000 0.00000 0.05033 0.00000 0.00000
|
|
135 16F-1 0.00000 -0.19328 0.00000 0.00000 0.24976
|
|
136 16F+2 0.00000 0.00000 0.00000 -0.53173 0.00000
|
|
137 16F-2 0.45695 0.00000 0.00000 0.00000 0.00000
|
|
138 16F+3 0.00000 0.00000 0.71590 0.00000 0.00000
|
|
139 16F-3 0.00000 0.68877 0.00000 0.00000 -0.57721
|
|
140 17F 0 0.00000 0.00000 0.00000 -0.56949 0.00000
|
|
141 17F+1 0.00000 0.00000 0.29859 0.00000 0.00000
|
|
142 17F-1 0.00000 1.24502 0.00000 0.00000 0.02186
|
|
143 17F+2 0.00000 0.00000 0.00000 0.92746 0.00000
|
|
144 17F-2 -0.75184 0.00000 0.00000 0.00000 0.00000
|
|
145 17F+3 0.00000 0.00000 -1.10176 0.00000 0.00000
|
|
146 17F-3 0.00000 -1.15124 0.00000 0.00000 0.77762
|
|
147 18F 0 0.00000 0.00000 0.00000 0.26267 0.00000
|
|
148 18F+1 0.00000 0.00000 0.44976 0.00000 0.00000
|
|
149 18F-1 0.00000 -0.01629 0.00000 0.00000 1.13890
|
|
150 18F+2 0.00000 0.00000 0.00000 0.22994 0.00000
|
|
151 18F-2 -0.63622 0.00000 0.00000 0.00000 0.00000
|
|
152 18F+3 0.00000 0.00000 -0.57277 0.00000 0.00000
|
|
153 18F-3 0.00000 -0.35156 0.00000 0.00000 -0.30125
|
|
154 19G 0 0.00000 0.00000 0.00000 0.26165 0.00000
|
|
155 19G+1 0.00000 0.00000 0.03102 0.00000 0.00000
|
|
156 19G-1 0.00000 -0.13991 0.00000 0.00000 0.24967
|
|
157 19G+2 0.00000 0.00000 0.00000 -0.10248 0.00000
|
|
158 19G-2 0.21422 0.00000 0.00000 0.00000 0.00000
|
|
159 19G+3 0.00000 0.00000 -0.91674 0.00000 0.00000
|
|
160 19G-3 0.00000 -0.59114 0.00000 0.00000 -0.76087
|
|
161 19G+4 0.00000 0.00000 0.00000 0.63013 0.00000
|
|
162 19G-4 1.04006 0.00000 0.00000 0.00000 0.00000
|
|
163 20G 0 0.00000 0.00000 0.00000 -0.87187 0.00000
|
|
164 20G+1 0.00000 0.00000 0.51089 0.00000 0.00000
|
|
165 20G-1 0.00000 -0.07826 0.00000 0.00000 0.95756
|
|
166 20G+2 0.00000 0.00000 0.00000 0.34218 0.00000
|
|
167 20G-2 -0.46980 0.00000 0.00000 0.00000 0.00000
|
|
168 20G+3 0.00000 0.00000 1.23073 0.00000 0.00000
|
|
169 20G-3 0.00000 0.93725 0.00000 0.00000 0.41819
|
|
170 20G+4 0.00000 0.00000 0.00000 -0.11992 0.00000
|
|
171 20G-4 -1.09205 0.00000 0.00000 0.00000 0.00000
|
|
172 21H 0 0.00000 0.00000 0.00000 -0.76774 0.00000
|
|
173 21H+1 0.00000 0.00000 0.05124 0.00000 0.00000
|
|
174 21H-1 0.00000 -0.54892 0.00000 0.00000 0.13972
|
|
175 21H+2 0.00000 0.00000 0.00000 -0.32257 0.00000
|
|
176 21H-2 0.00533 0.00000 0.00000 0.00000 0.00000
|
|
177 21H+3 0.00000 0.00000 -0.02930 0.00000 0.00000
|
|
178 21H-3 0.00000 -0.32011 0.00000 0.00000 0.10731
|
|
179 21H+4 0.00000 0.00000 0.00000 -0.07316 0.00000
|
|
180 21H-4 0.30445 0.00000 0.00000 0.00000 0.00000
|
|
181 21H+5 0.00000 0.00000 0.32143 0.00000 0.00000
|
|
182 21H-5 0.00000 0.04168 0.00000 0.00000 0.05144
|
|
183 3 H 1S 0.00000 0.06751 0.00000 -0.06315 0.04970
|
|
184 2S 0.00000 -0.04233 0.00000 0.14689 -0.75023
|
|
185 3S 0.00000 -7.11578 0.00000 -2.81165 3.98921
|
|
186 4S 0.00000 -3.63015 0.00000 -0.76445 0.44598
|
|
187 5S 0.00000 0.23781 0.00000 0.07416 0.34884
|
|
188 6PX 0.02246 0.00000 0.02474 0.00000 0.00000
|
|
189 6PY 0.00000 0.00466 0.00000 -0.00566 0.00361
|
|
190 6PZ 0.00000 -0.00592 0.00000 0.03499 0.00130
|
|
191 7PX 0.00914 0.00000 -0.02015 0.00000 0.00000
|
|
192 7PY 0.00000 -0.15790 0.00000 0.05186 0.18029
|
|
193 7PZ 0.00000 0.16795 0.00000 -0.06636 -0.19837
|
|
194 8PX -0.92134 0.00000 -1.24929 0.00000 0.00000
|
|
195 8PY 0.00000 3.78490 0.00000 0.76356 -2.53249
|
|
196 8PZ 0.00000 -1.87047 0.00000 -1.51682 1.06110
|
|
197 9PX -0.49037 0.00000 -0.42969 0.00000 0.00000
|
|
198 9PY 0.00000 1.90393 0.00000 0.36358 -0.81259
|
|
199 9PZ 0.00000 -1.04099 0.00000 -0.68805 0.23429
|
|
200 10D 0 0.00000 -0.07062 0.00000 0.09226 0.03204
|
|
201 10D+1 -0.04220 0.00000 -0.03952 0.00000 0.00000
|
|
202 10D-1 0.00000 0.12277 0.00000 -0.08447 0.04426
|
|
203 10D+2 0.00000 0.06488 0.00000 0.03474 0.04757
|
|
204 10D-2 0.03106 0.00000 0.06692 0.00000 0.00000
|
|
205 11D 0 0.00000 0.33428 0.00000 -0.31308 -0.13793
|
|
206 11D+1 -0.15477 0.00000 -0.21141 0.00000 0.00000
|
|
207 11D-1 0.00000 0.18309 0.00000 0.48768 -0.25538
|
|
208 11D+2 0.00000 0.38441 0.00000 -0.01922 -0.52874
|
|
209 11D-2 0.07520 0.00000 0.13990 0.00000 0.00000
|
|
210 12D 0 0.00000 0.27646 0.00000 -0.24283 -0.40976
|
|
211 12D+1 -0.44913 0.00000 -0.32448 0.00000 0.00000
|
|
212 12D-1 0.00000 0.96365 0.00000 0.63669 -0.52727
|
|
213 12D+2 0.00000 0.98105 0.00000 -0.12834 -0.54990
|
|
214 12D-2 0.27267 0.00000 0.45777 0.00000 0.00000
|
|
215 13F 0 0.00000 -0.02880 0.00000 0.01749 -0.02600
|
|
216 13F+1 -0.10756 0.00000 0.01374 0.00000 0.00000
|
|
217 13F-1 0.00000 0.07288 0.00000 -0.05905 0.04718
|
|
218 13F+2 0.00000 -0.00129 0.00000 0.00414 0.05466
|
|
219 13F-2 0.15359 0.00000 0.16647 0.00000 0.00000
|
|
220 13F+3 0.06926 0.00000 0.17254 0.00000 0.00000
|
|
221 13F-3 0.00000 -0.05133 0.00000 0.05359 -0.08822
|
|
222 14F 0 0.00000 0.23853 0.00000 0.09010 -0.06440
|
|
223 14F+1 -0.11772 0.00000 -0.07114 0.00000 0.00000
|
|
224 14F-1 0.00000 -0.10708 0.00000 0.26825 0.04578
|
|
225 14F+2 0.00000 0.26121 0.00000 0.17409 -0.20208
|
|
226 14F-2 0.02175 0.00000 0.04508 0.00000 0.00000
|
|
227 14F+3 -0.06958 0.00000 -0.12141 0.00000 0.00000
|
|
228 14F-3 0.00000 -0.25246 0.00000 0.06272 0.24710
|
|
229 15G 0 0.00000 0.00074 0.00000 0.01982 0.01401
|
|
230 15G+1 -0.04358 0.00000 0.02967 0.00000 0.00000
|
|
231 15G-1 0.00000 0.02024 0.00000 0.00502 0.04651
|
|
232 15G+2 0.00000 -0.02674 0.00000 0.03140 0.02967
|
|
233 15G-2 0.09979 0.00000 0.03127 0.00000 0.00000
|
|
234 15G+3 0.07996 0.00000 0.10824 0.00000 0.00000
|
|
235 15G-3 0.00000 0.03247 0.00000 0.01328 -0.03256
|
|
236 15G+4 0.00000 -0.03124 0.00000 0.07309 -0.04976
|
|
237 15G-4 -0.01425 0.00000 -0.07448 0.00000 0.00000
|
|
238 4 H 1S 0.00000 -0.06751 0.00000 -0.06315 -0.04970
|
|
239 2S 0.00000 0.04233 0.00000 0.14689 0.75023
|
|
240 3S 0.00000 7.11578 0.00000 -2.81165 -3.98921
|
|
241 4S 0.00000 3.63015 0.00000 -0.76445 -0.44598
|
|
242 5S 0.00000 -0.23781 0.00000 0.07416 -0.34884
|
|
243 6PX -0.02246 0.00000 0.02474 0.00000 0.00000
|
|
244 6PY 0.00000 0.00466 0.00000 0.00566 0.00361
|
|
245 6PZ 0.00000 0.00592 0.00000 0.03499 -0.00130
|
|
246 7PX -0.00914 0.00000 -0.02015 0.00000 0.00000
|
|
247 7PY 0.00000 -0.15790 0.00000 -0.05186 0.18029
|
|
248 7PZ 0.00000 -0.16795 0.00000 -0.06636 0.19837
|
|
249 8PX 0.92134 0.00000 -1.24929 0.00000 0.00000
|
|
250 8PY 0.00000 3.78490 0.00000 -0.76356 -2.53249
|
|
251 8PZ 0.00000 1.87047 0.00000 -1.51682 -1.06110
|
|
252 9PX 0.49037 0.00000 -0.42969 0.00000 0.00000
|
|
253 9PY 0.00000 1.90393 0.00000 -0.36358 -0.81259
|
|
254 9PZ 0.00000 1.04099 0.00000 -0.68805 -0.23429
|
|
255 10D 0 0.00000 0.07062 0.00000 0.09226 -0.03204
|
|
256 10D+1 0.04220 0.00000 -0.03952 0.00000 0.00000
|
|
257 10D-1 0.00000 0.12277 0.00000 0.08447 0.04426
|
|
258 10D+2 0.00000 -0.06488 0.00000 0.03474 -0.04757
|
|
259 10D-2 0.03106 0.00000 -0.06692 0.00000 0.00000
|
|
260 11D 0 0.00000 -0.33428 0.00000 -0.31308 0.13793
|
|
261 11D+1 0.15477 0.00000 -0.21141 0.00000 0.00000
|
|
262 11D-1 0.00000 0.18309 0.00000 -0.48768 -0.25538
|
|
263 11D+2 0.00000 -0.38441 0.00000 -0.01922 0.52874
|
|
264 11D-2 0.07520 0.00000 -0.13990 0.00000 0.00000
|
|
265 12D 0 0.00000 -0.27646 0.00000 -0.24283 0.40976
|
|
266 12D+1 0.44913 0.00000 -0.32448 0.00000 0.00000
|
|
267 12D-1 0.00000 0.96365 0.00000 -0.63669 -0.52727
|
|
268 12D+2 0.00000 -0.98105 0.00000 -0.12834 0.54990
|
|
269 12D-2 0.27267 0.00000 -0.45777 0.00000 0.00000
|
|
270 13F 0 0.00000 0.02880 0.00000 0.01749 0.02600
|
|
271 13F+1 0.10756 0.00000 0.01374 0.00000 0.00000
|
|
272 13F-1 0.00000 0.07288 0.00000 0.05905 0.04718
|
|
273 13F+2 0.00000 0.00129 0.00000 0.00414 -0.05466
|
|
274 13F-2 0.15359 0.00000 -0.16647 0.00000 0.00000
|
|
275 13F+3 -0.06926 0.00000 0.17254 0.00000 0.00000
|
|
276 13F-3 0.00000 -0.05133 0.00000 -0.05359 -0.08822
|
|
277 14F 0 0.00000 -0.23853 0.00000 0.09010 0.06440
|
|
278 14F+1 0.11772 0.00000 -0.07114 0.00000 0.00000
|
|
279 14F-1 0.00000 -0.10708 0.00000 -0.26825 0.04578
|
|
280 14F+2 0.00000 -0.26121 0.00000 0.17409 0.20208
|
|
281 14F-2 0.02175 0.00000 -0.04508 0.00000 0.00000
|
|
282 14F+3 0.06958 0.00000 -0.12141 0.00000 0.00000
|
|
283 14F-3 0.00000 -0.25246 0.00000 -0.06272 0.24710
|
|
284 15G 0 0.00000 -0.00074 0.00000 0.01982 -0.01401
|
|
285 15G+1 0.04358 0.00000 0.02967 0.00000 0.00000
|
|
286 15G-1 0.00000 0.02024 0.00000 -0.00502 0.04651
|
|
287 15G+2 0.00000 0.02674 0.00000 0.03140 -0.02967
|
|
288 15G-2 0.09979 0.00000 -0.03127 0.00000 0.00000
|
|
289 15G+3 -0.07996 0.00000 0.10824 0.00000 0.00000
|
|
290 15G-3 0.00000 0.03247 0.00000 -0.01328 -0.03256
|
|
291 15G+4 0.00000 0.03124 0.00000 0.07309 0.04976
|
|
292 15G-4 -0.01425 0.00000 0.07448 0.00000 0.00000
|
|
186 187 188 189 190
|
|
(A2)--V (A1)--V (B2)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 10.47779 10.52167 10.66684 10.75196 10.77945
|
|
1 1 O 1S 0.00000 -0.01027 0.00000 0.00000 0.04265
|
|
2 2S 0.00000 0.03913 0.00000 0.00000 -0.32594
|
|
3 3S 0.00000 0.02065 0.00000 0.00000 -0.97413
|
|
4 4S 0.00000 0.49427 0.00000 0.00000 1.32126
|
|
5 5S 0.00000 -0.92211 0.00000 0.00000 -2.17343
|
|
6 6S 0.00000 -0.81455 0.00000 0.00000 -1.02160
|
|
7 7PX 0.00000 0.00000 0.00000 -0.01854 0.00000
|
|
8 7PY 0.00000 0.00000 -0.06776 0.00000 0.00000
|
|
9 7PZ 0.00000 -0.06687 0.00000 0.00000 0.15717
|
|
10 8PX 0.00000 0.00000 0.00000 0.02707 0.00000
|
|
11 8PY 0.00000 0.00000 0.18637 0.00000 0.00000
|
|
12 8PZ 0.00000 -0.14331 0.00000 0.00000 -0.06752
|
|
13 9PX 0.00000 0.00000 0.00000 -0.57355 0.00000
|
|
14 9PY 0.00000 0.00000 -1.26705 0.00000 0.00000
|
|
15 9PZ 0.00000 0.37463 0.00000 0.00000 0.49121
|
|
16 10PX 0.00000 0.00000 0.00000 0.93595 0.00000
|
|
17 10PY 0.00000 0.00000 0.76955 0.00000 0.00000
|
|
18 10PZ 0.00000 1.19117 0.00000 0.00000 0.86163
|
|
19 11PX 0.00000 0.00000 0.00000 -0.03201 0.00000
|
|
20 11PY 0.00000 0.00000 -0.11958 0.00000 0.00000
|
|
21 11PZ 0.00000 -0.01794 0.00000 0.00000 0.17584
|
|
22 12D 0 0.00000 -0.02401 0.00000 0.00000 0.03557
|
|
23 12D+1 0.00000 0.00000 0.00000 -0.03398 0.00000
|
|
24 12D-1 0.00000 0.00000 -0.02804 0.00000 0.00000
|
|
25 12D+2 0.00000 -0.02073 0.00000 0.00000 -0.00421
|
|
26 12D-2 -0.02007 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.33263 0.00000 0.00000 -0.60167
|
|
28 13D+1 0.00000 0.00000 0.00000 0.34974 0.00000
|
|
29 13D-1 0.00000 0.00000 0.62737 0.00000 0.00000
|
|
30 13D+2 0.00000 0.25313 0.00000 0.00000 -0.05734
|
|
31 13D-2 0.18148 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 -0.56276 0.00000 0.00000 0.27576
|
|
33 14D+1 0.00000 0.00000 0.00000 -0.16118 0.00000
|
|
34 14D-1 0.00000 0.00000 0.14715 0.00000 0.00000
|
|
35 14D+2 0.00000 -0.55144 0.00000 0.00000 0.05509
|
|
36 14D-2 -0.45245 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 -0.36966 0.00000 0.00000 -0.11993
|
|
38 15D+1 0.00000 0.00000 0.00000 -0.61298 0.00000
|
|
39 15D-1 0.00000 0.00000 -0.38194 0.00000 0.00000
|
|
40 15D+2 0.00000 0.13271 0.00000 0.00000 0.00849
|
|
41 15D-2 -0.00959 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00578 0.00000 0.00000 -0.05059
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00934 0.00000
|
|
44 16F-1 0.00000 0.00000 0.06365 0.00000 0.00000
|
|
45 16F+2 0.00000 -0.00583 0.00000 0.00000 -0.01959
|
|
46 16F-2 -0.02115 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 -0.00194 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00182 0.00000 0.00000
|
|
49 17F 0 0.00000 -0.06045 0.00000 0.00000 0.33340
|
|
50 17F+1 0.00000 0.00000 0.00000 0.10086 0.00000
|
|
51 17F-1 0.00000 0.00000 -0.34252 0.00000 0.00000
|
|
52 17F+2 0.00000 0.41321 0.00000 0.00000 0.15056
|
|
53 17F-2 0.43156 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 -0.00510 0.00000
|
|
55 17F-3 0.00000 0.00000 -0.03300 0.00000 0.00000
|
|
56 18F 0 0.00000 0.17557 0.00000 0.00000 -0.31937
|
|
57 18F+1 0.00000 0.00000 0.00000 0.44451 0.00000
|
|
58 18F-1 0.00000 0.00000 0.48103 0.00000 0.00000
|
|
59 18F+2 0.00000 0.16463 0.00000 0.00000 -0.01811
|
|
60 18F-2 0.22145 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00085 0.00000
|
|
62 18F-3 0.00000 0.00000 -0.06112 0.00000 0.00000
|
|
63 19G 0 0.00000 -0.01002 0.00000 0.00000 0.02096
|
|
64 19G+1 0.00000 0.00000 0.00000 0.07451 0.00000
|
|
65 19G-1 0.00000 0.00000 0.03030 0.00000 0.00000
|
|
66 19G+2 0.00000 0.05093 0.00000 0.00000 0.02499
|
|
67 19G-2 0.06383 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00507 0.00000
|
|
69 19G-3 0.00000 0.00000 -0.00752 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00061 0.00000 0.00000 0.00037
|
|
71 19G-4 0.00244 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.08808 0.00000 0.00000 -0.07557
|
|
73 20G+1 0.00000 0.00000 0.00000 -0.48257 0.00000
|
|
74 20G-1 0.00000 0.00000 -0.36044 0.00000 0.00000
|
|
75 20G+2 0.00000 -0.51205 0.00000 0.00000 -0.15665
|
|
76 20G-2 -0.54584 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00009 0.00000
|
|
78 20G-3 0.00000 0.00000 0.10656 0.00000 0.00000
|
|
79 20G+4 0.00000 -0.00941 0.00000 0.00000 0.01392
|
|
80 20G-4 0.01219 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.02802 0.00000 0.00000 -0.04270
|
|
82 21H+1 0.00000 0.00000 0.00000 -0.20190 0.00000
|
|
83 21H-1 0.00000 0.00000 -0.11776 0.00000 0.00000
|
|
84 21H+2 0.00000 -0.14227 0.00000 0.00000 0.00180
|
|
85 21H-2 -0.13048 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 -0.00316 0.00000
|
|
87 21H-3 0.00000 0.00000 0.01654 0.00000 0.00000
|
|
88 21H+4 0.00000 -0.00583 0.00000 0.00000 0.01190
|
|
89 21H-4 -0.00437 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00258 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00079 0.00000 0.00000
|
|
92 2 C 1S 0.00000 -0.00640 0.00000 0.00000 0.00712
|
|
93 2S 0.00000 0.05109 0.00000 0.00000 -0.20777
|
|
94 3S 0.00000 0.21493 0.00000 0.00000 -0.82957
|
|
95 4S 0.00000 0.81483 0.00000 0.00000 -0.94366
|
|
96 5S 0.00000 -3.84703 0.00000 0.00000 11.26044
|
|
97 6S 0.00000 -0.62299 0.00000 0.00000 1.86800
|
|
98 7PX 0.00000 0.00000 0.00000 0.28967 0.00000
|
|
99 7PY 0.00000 0.00000 0.22696 0.00000 0.00000
|
|
100 7PZ 0.00000 0.04623 0.00000 0.00000 -0.19015
|
|
101 8PX 0.00000 0.00000 0.00000 -0.95405 0.00000
|
|
102 8PY 0.00000 0.00000 -1.11365 0.00000 0.00000
|
|
103 8PZ 0.00000 -0.82704 0.00000 0.00000 0.84434
|
|
104 9PX 0.00000 0.00000 0.00000 1.90679 0.00000
|
|
105 9PY 0.00000 0.00000 8.26830 0.00000 0.00000
|
|
106 9PZ 0.00000 6.09191 0.00000 0.00000 -3.79634
|
|
107 10PX 0.00000 0.00000 0.00000 0.12679 0.00000
|
|
108 10PY 0.00000 0.00000 3.39191 0.00000 0.00000
|
|
109 10PZ 0.00000 1.09974 0.00000 0.00000 -1.11977
|
|
110 11PX 0.00000 0.00000 0.00000 0.04812 0.00000
|
|
111 11PY 0.00000 0.00000 0.35993 0.00000 0.00000
|
|
112 11PZ 0.00000 0.21089 0.00000 0.00000 -0.22393
|
|
113 12D 0 0.00000 -0.16198 0.00000 0.00000 0.24216
|
|
114 12D+1 0.00000 0.00000 0.00000 -0.45677 0.00000
|
|
115 12D-1 0.00000 0.00000 0.11156 0.00000 0.00000
|
|
116 12D+2 0.00000 0.00913 0.00000 0.00000 0.21596
|
|
117 12D-2 0.26818 0.00000 0.00000 0.00000 0.00000
|
|
118 13D 0 0.00000 0.30281 0.00000 0.00000 -0.41060
|
|
119 13D+1 0.00000 0.00000 0.00000 0.16005 0.00000
|
|
120 13D-1 0.00000 0.00000 -0.75715 0.00000 0.00000
|
|
121 13D+2 0.00000 -0.02443 0.00000 0.00000 -0.20087
|
|
122 13D-2 -0.33394 0.00000 0.00000 0.00000 0.00000
|
|
123 14D 0 0.00000 -2.13561 0.00000 0.00000 2.83107
|
|
124 14D+1 0.00000 0.00000 0.00000 -1.76828 0.00000
|
|
125 14D-1 0.00000 0.00000 -1.30171 0.00000 0.00000
|
|
126 14D+2 0.00000 0.26676 0.00000 0.00000 -0.44913
|
|
127 14D-2 3.03158 0.00000 0.00000 0.00000 0.00000
|
|
128 15D 0 0.00000 -0.25824 0.00000 0.00000 0.27262
|
|
129 15D+1 0.00000 0.00000 0.00000 -0.16512 0.00000
|
|
130 15D-1 0.00000 0.00000 -0.96646 0.00000 0.00000
|
|
131 15D+2 0.00000 0.10868 0.00000 0.00000 -0.56073
|
|
132 15D-2 0.03902 0.00000 0.00000 0.00000 0.00000
|
|
133 16F 0 0.00000 -0.12275 0.00000 0.00000 -0.00756
|
|
134 16F+1 0.00000 0.00000 0.00000 -0.92582 0.00000
|
|
135 16F-1 0.00000 0.00000 -0.17170 0.00000 0.00000
|
|
136 16F+2 0.00000 -0.09034 0.00000 0.00000 -0.59609
|
|
137 16F-2 0.25086 0.00000 0.00000 0.00000 0.00000
|
|
138 16F+3 0.00000 0.00000 0.00000 0.43158 0.00000
|
|
139 16F-3 0.00000 0.00000 0.66588 0.00000 0.00000
|
|
140 17F 0 0.00000 0.25545 0.00000 0.00000 0.37671
|
|
141 17F+1 0.00000 0.00000 0.00000 0.71183 0.00000
|
|
142 17F-1 0.00000 0.00000 -0.57601 0.00000 0.00000
|
|
143 17F+2 0.00000 -0.12557 0.00000 0.00000 1.31204
|
|
144 17F-2 -0.61964 0.00000 0.00000 0.00000 0.00000
|
|
145 17F+3 0.00000 0.00000 0.00000 -1.06717 0.00000
|
|
146 17F-3 0.00000 0.00000 -1.41111 0.00000 0.00000
|
|
147 18F 0 0.00000 -0.31415 0.00000 0.00000 0.05683
|
|
148 18F+1 0.00000 0.00000 0.00000 -0.10096 0.00000
|
|
149 18F-1 0.00000 0.00000 -0.39067 0.00000 0.00000
|
|
150 18F+2 0.00000 -0.67278 0.00000 0.00000 0.36241
|
|
151 18F-2 -0.40192 0.00000 0.00000 0.00000 0.00000
|
|
152 18F+3 0.00000 0.00000 0.00000 -0.47056 0.00000
|
|
153 18F-3 0.00000 0.00000 -0.43779 0.00000 0.00000
|
|
154 19G 0 0.00000 -0.14090 0.00000 0.00000 0.75609
|
|
155 19G+1 0.00000 0.00000 0.00000 -0.65836 0.00000
|
|
156 19G-1 0.00000 0.00000 -0.11046 0.00000 0.00000
|
|
157 19G+2 0.00000 0.97190 0.00000 0.00000 0.12972
|
|
158 19G-2 0.89161 0.00000 0.00000 0.00000 0.00000
|
|
159 19G+3 0.00000 0.00000 0.00000 0.17059 0.00000
|
|
160 19G-3 0.00000 0.00000 -0.42112 0.00000 0.00000
|
|
161 19G+4 0.00000 0.06517 0.00000 0.00000 -0.17319
|
|
162 19G-4 -0.21332 0.00000 0.00000 0.00000 0.00000
|
|
163 20G 0 0.00000 0.53221 0.00000 0.00000 -1.00519
|
|
164 20G+1 0.00000 0.00000 0.00000 0.68681 0.00000
|
|
165 20G-1 0.00000 0.00000 1.31076 0.00000 0.00000
|
|
166 20G+2 0.00000 0.74545 0.00000 0.00000 -1.08644
|
|
167 20G-2 -0.07799 0.00000 0.00000 0.00000 0.00000
|
|
168 20G+3 0.00000 0.00000 0.00000 0.64586 0.00000
|
|
169 20G-3 0.00000 0.00000 0.47704 0.00000 0.00000
|
|
170 20G+4 0.00000 0.16385 0.00000 0.00000 -0.12855
|
|
171 20G-4 -0.69459 0.00000 0.00000 0.00000 0.00000
|
|
172 21H 0 0.00000 -0.39546 0.00000 0.00000 0.61374
|
|
173 21H+1 0.00000 0.00000 0.00000 0.16352 0.00000
|
|
174 21H-1 0.00000 0.00000 0.84730 0.00000 0.00000
|
|
175 21H+2 0.00000 0.13915 0.00000 0.00000 0.60719
|
|
176 21H-2 0.73083 0.00000 0.00000 0.00000 0.00000
|
|
177 21H+3 0.00000 0.00000 0.00000 -0.25163 0.00000
|
|
178 21H-3 0.00000 0.00000 0.44376 0.00000 0.00000
|
|
179 21H+4 0.00000 0.01721 0.00000 0.00000 0.00853
|
|
180 21H-4 0.42293 0.00000 0.00000 0.00000 0.00000
|
|
181 21H+5 0.00000 0.00000 0.00000 0.16647 0.00000
|
|
182 21H-5 0.00000 0.00000 0.13610 0.00000 0.00000
|
|
183 3 H 1S 0.00000 0.10549 0.01846 0.00000 -0.01143
|
|
184 2S 0.00000 -0.09929 0.69616 0.00000 -0.20020
|
|
185 3S 0.00000 2.87705 -5.18098 0.00000 -3.00269
|
|
186 4S 0.00000 0.69157 -4.08219 0.00000 -2.93699
|
|
187 5S 0.00000 0.14924 -0.01657 0.00000 -0.06902
|
|
188 6PX 0.01257 0.00000 0.00000 0.00864 0.00000
|
|
189 6PY 0.00000 0.02713 0.08474 0.00000 -0.02101
|
|
190 6PZ 0.00000 -0.03601 -0.04541 0.00000 -0.02809
|
|
191 7PX 0.05679 0.00000 0.00000 0.04162 0.00000
|
|
192 7PY 0.00000 -0.04826 -0.63734 0.00000 0.17532
|
|
193 7PZ 0.00000 0.23463 0.32246 0.00000 0.15389
|
|
194 8PX -1.52805 0.00000 0.00000 -1.34952 0.00000
|
|
195 8PY 0.00000 -1.90408 1.99670 0.00000 2.02940
|
|
196 8PZ 0.00000 -0.85130 -2.94934 0.00000 0.49943
|
|
197 9PX -0.40763 0.00000 0.00000 -0.37972 0.00000
|
|
198 9PY 0.00000 -0.74200 1.73233 0.00000 1.44405
|
|
199 9PZ 0.00000 -0.27070 -1.44886 0.00000 -0.55145
|
|
200 10D 0 0.00000 0.09415 0.10898 0.00000 -0.02569
|
|
201 10D+1 0.07527 0.00000 0.00000 0.01275 0.00000
|
|
202 10D-1 0.00000 0.03729 0.11012 0.00000 0.14656
|
|
203 10D+2 0.00000 0.10410 0.06302 0.00000 0.01059
|
|
204 10D-2 -0.10679 0.00000 0.00000 -0.02318 0.00000
|
|
205 11D 0 0.00000 -0.58273 -0.59187 0.00000 0.57884
|
|
206 11D+1 -0.50223 0.00000 0.00000 -0.22602 0.00000
|
|
207 11D-1 0.00000 0.02940 0.27717 0.00000 -0.30554
|
|
208 11D+2 0.00000 -0.49087 -0.17362 0.00000 0.31962
|
|
209 11D-2 0.46967 0.00000 0.00000 0.42527 0.00000
|
|
210 12D 0 0.00000 -0.85064 -0.36335 0.00000 0.47723
|
|
211 12D+1 -0.58790 0.00000 0.00000 -0.39835 0.00000
|
|
212 12D-1 0.00000 0.29513 1.28668 0.00000 0.16810
|
|
213 12D+2 0.00000 -0.51140 0.53011 0.00000 0.59005
|
|
214 12D-2 0.56207 0.00000 0.00000 0.55701 0.00000
|
|
215 13F 0 0.00000 0.06316 0.13929 0.00000 0.14676
|
|
216 13F+1 -0.06109 0.00000 0.00000 0.01408 0.00000
|
|
217 13F-1 0.00000 -0.13270 0.01667 0.00000 -0.07911
|
|
218 13F+2 0.00000 0.01230 0.08870 0.00000 0.10028
|
|
219 13F-2 -0.06872 0.00000 0.00000 0.08917 0.00000
|
|
220 13F+3 -0.04786 0.00000 0.00000 -0.00565 0.00000
|
|
221 13F-3 0.00000 -0.06653 0.02454 0.00000 -0.06659
|
|
222 14F 0 0.00000 -0.17657 -0.10317 0.00000 -0.02135
|
|
223 14F+1 -0.16624 0.00000 0.00000 0.03337 0.00000
|
|
224 14F-1 0.00000 0.53108 0.35022 0.00000 -0.17912
|
|
225 14F+2 0.00000 -0.01652 0.11260 0.00000 0.02361
|
|
226 14F-2 0.42747 0.00000 0.00000 0.18409 0.00000
|
|
227 14F+3 0.13945 0.00000 0.00000 0.18689 0.00000
|
|
228 14F-3 0.00000 0.21173 -0.08155 0.00000 -0.03964
|
|
229 15G 0 0.00000 -0.00141 0.01789 0.00000 0.01347
|
|
230 15G+1 -0.08647 0.00000 0.00000 0.02965 0.00000
|
|
231 15G-1 0.00000 -0.00932 0.02000 0.00000 -0.13540
|
|
232 15G+2 0.00000 -0.02418 0.05962 0.00000 -0.07595
|
|
233 15G-2 0.08657 0.00000 0.00000 0.02694 0.00000
|
|
234 15G+3 0.02696 0.00000 0.00000 0.09381 0.00000
|
|
235 15G-3 0.00000 -0.00809 -0.02693 0.00000 -0.00992
|
|
236 15G+4 0.00000 0.02128 0.02551 0.00000 -0.05581
|
|
237 15G-4 -0.02601 0.00000 0.00000 -0.03696 0.00000
|
|
238 4 H 1S 0.00000 0.10549 -0.01846 0.00000 -0.01143
|
|
239 2S 0.00000 -0.09929 -0.69616 0.00000 -0.20020
|
|
240 3S 0.00000 2.87705 5.18098 0.00000 -3.00269
|
|
241 4S 0.00000 0.69157 4.08219 0.00000 -2.93699
|
|
242 5S 0.00000 0.14924 0.01657 0.00000 -0.06902
|
|
243 6PX -0.01257 0.00000 0.00000 0.00864 0.00000
|
|
244 6PY 0.00000 -0.02713 0.08474 0.00000 0.02101
|
|
245 6PZ 0.00000 -0.03601 0.04541 0.00000 -0.02809
|
|
246 7PX -0.05679 0.00000 0.00000 0.04162 0.00000
|
|
247 7PY 0.00000 0.04826 -0.63734 0.00000 -0.17532
|
|
248 7PZ 0.00000 0.23463 -0.32246 0.00000 0.15389
|
|
249 8PX 1.52805 0.00000 0.00000 -1.34952 0.00000
|
|
250 8PY 0.00000 1.90408 1.99670 0.00000 -2.02940
|
|
251 8PZ 0.00000 -0.85130 2.94934 0.00000 0.49943
|
|
252 9PX 0.40763 0.00000 0.00000 -0.37972 0.00000
|
|
253 9PY 0.00000 0.74200 1.73233 0.00000 -1.44405
|
|
254 9PZ 0.00000 -0.27070 1.44886 0.00000 -0.55145
|
|
255 10D 0 0.00000 0.09415 -0.10898 0.00000 -0.02569
|
|
256 10D+1 -0.07527 0.00000 0.00000 0.01275 0.00000
|
|
257 10D-1 0.00000 -0.03729 0.11012 0.00000 -0.14656
|
|
258 10D+2 0.00000 0.10410 -0.06302 0.00000 0.01059
|
|
259 10D-2 -0.10679 0.00000 0.00000 0.02318 0.00000
|
|
260 11D 0 0.00000 -0.58273 0.59187 0.00000 0.57884
|
|
261 11D+1 0.50223 0.00000 0.00000 -0.22602 0.00000
|
|
262 11D-1 0.00000 -0.02940 0.27717 0.00000 0.30554
|
|
263 11D+2 0.00000 -0.49087 0.17362 0.00000 0.31962
|
|
264 11D-2 0.46967 0.00000 0.00000 -0.42527 0.00000
|
|
265 12D 0 0.00000 -0.85064 0.36335 0.00000 0.47723
|
|
266 12D+1 0.58790 0.00000 0.00000 -0.39835 0.00000
|
|
267 12D-1 0.00000 -0.29513 1.28668 0.00000 -0.16810
|
|
268 12D+2 0.00000 -0.51140 -0.53011 0.00000 0.59005
|
|
269 12D-2 0.56207 0.00000 0.00000 -0.55701 0.00000
|
|
270 13F 0 0.00000 0.06316 -0.13929 0.00000 0.14676
|
|
271 13F+1 0.06109 0.00000 0.00000 0.01408 0.00000
|
|
272 13F-1 0.00000 0.13270 0.01667 0.00000 0.07911
|
|
273 13F+2 0.00000 0.01230 -0.08870 0.00000 0.10028
|
|
274 13F-2 -0.06872 0.00000 0.00000 -0.08917 0.00000
|
|
275 13F+3 0.04786 0.00000 0.00000 -0.00565 0.00000
|
|
276 13F-3 0.00000 0.06653 0.02454 0.00000 0.06659
|
|
277 14F 0 0.00000 -0.17657 0.10317 0.00000 -0.02135
|
|
278 14F+1 0.16624 0.00000 0.00000 0.03337 0.00000
|
|
279 14F-1 0.00000 -0.53108 0.35022 0.00000 0.17912
|
|
280 14F+2 0.00000 -0.01652 -0.11260 0.00000 0.02361
|
|
281 14F-2 0.42747 0.00000 0.00000 -0.18409 0.00000
|
|
282 14F+3 -0.13945 0.00000 0.00000 0.18689 0.00000
|
|
283 14F-3 0.00000 -0.21173 -0.08155 0.00000 0.03964
|
|
284 15G 0 0.00000 -0.00141 -0.01789 0.00000 0.01347
|
|
285 15G+1 0.08647 0.00000 0.00000 0.02965 0.00000
|
|
286 15G-1 0.00000 0.00932 0.02000 0.00000 0.13540
|
|
287 15G+2 0.00000 -0.02418 -0.05962 0.00000 -0.07595
|
|
288 15G-2 0.08657 0.00000 0.00000 -0.02694 0.00000
|
|
289 15G+3 -0.02696 0.00000 0.00000 0.09381 0.00000
|
|
290 15G-3 0.00000 0.00809 -0.02693 0.00000 0.00992
|
|
291 15G+4 0.00000 0.02128 -0.02551 0.00000 -0.05581
|
|
292 15G-4 -0.02601 0.00000 0.00000 0.03696 0.00000
|
|
191 192 193 194 195
|
|
(A1)--V (A2)--V (A1)--V (B1)--V (B2)--V
|
|
Eigenvalues -- 11.02366 11.03192 11.12741 11.13403 11.28688
|
|
1 1 O 1S 0.02703 0.00000 0.04516 0.00000 0.00000
|
|
2 2S -0.33634 0.00000 -0.59106 0.00000 0.00000
|
|
3 3S -1.29219 0.00000 -2.22013 0.00000 0.00000
|
|
4 4S 3.01844 0.00000 4.68847 0.00000 0.00000
|
|
5 5S -6.51930 0.00000 -7.37061 0.00000 0.00000
|
|
6 6S -5.12824 0.00000 -5.25023 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.02555 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.04990
|
|
9 7PZ -0.00534 0.00000 -0.02881 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.38971 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.10391
|
|
12 8PZ -0.40175 0.00000 -0.39215 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 -1.84745 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 -0.43949
|
|
15 9PZ 1.49576 0.00000 1.41667 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 -2.91560 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 -1.71507
|
|
18 10PZ 4.70993 0.00000 6.91239 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 -0.04348 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.05882
|
|
21 11PZ 0.62371 0.00000 0.54294 0.00000 0.00000
|
|
22 12D 0 -0.02322 0.00000 -0.01418 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.01824 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.01781
|
|
25 12D+2 0.00259 0.00000 0.01603 0.00000 0.00000
|
|
26 12D-2 0.00000 0.01271 0.00000 0.00000 0.00000
|
|
27 13D 0 0.14788 0.00000 0.34344 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 -0.16046 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 -0.33160
|
|
30 13D+2 -0.11933 0.00000 -0.16153 0.00000 0.00000
|
|
31 13D-2 0.00000 -0.16785 0.00000 0.00000 0.00000
|
|
32 14D 0 -1.03880 0.00000 -1.44770 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 2.01356 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.97049
|
|
35 14D+2 0.24743 0.00000 0.52701 0.00000 0.00000
|
|
36 14D-2 0.00000 0.39468 0.00000 0.00000 0.00000
|
|
37 15D 0 -1.42972 0.00000 -2.48217 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 1.63624 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.96496
|
|
40 15D+2 -0.12527 0.00000 0.30565 0.00000 0.00000
|
|
41 15D-2 0.00000 0.06231 0.00000 0.00000 0.00000
|
|
42 16F 0 -0.04739 0.00000 -0.02351 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.08525 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00818
|
|
45 16F+2 0.00506 0.00000 0.02446 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00840 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00227 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 -0.00077
|
|
49 17F 0 0.21796 0.00000 0.02574 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 -0.60221 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 -0.14183
|
|
52 17F+2 -0.08988 0.00000 -0.39670 0.00000 0.00000
|
|
53 17F-2 0.00000 -0.30260 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00932 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00634
|
|
56 18F 0 0.37185 0.00000 0.78166 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 -0.79608 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 -0.60664
|
|
59 18F+2 -0.08426 0.00000 -0.44685 0.00000 0.00000
|
|
60 18F-2 0.00000 -0.24632 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 -0.00653 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.04371
|
|
63 19G 0 0.02960 0.00000 -0.01736 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00462 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00141
|
|
66 19G+2 0.00078 0.00000 -0.04584 0.00000 0.00000
|
|
67 19G-2 0.00000 -0.03024 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 -0.00464 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00776
|
|
70 19G+4 0.00045 0.00000 -0.00001 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00198 0.00000 0.00000 0.00000
|
|
72 20G 0 -0.07531 0.00000 -0.04300 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.07622 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.13479
|
|
75 20G+2 0.11745 0.00000 0.51031 0.00000 0.00000
|
|
76 20G-2 0.00000 0.44183 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.01178 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 -0.07262
|
|
79 20G+4 -0.02246 0.00000 0.01186 0.00000 0.00000
|
|
80 20G-4 0.00000 -0.01661 0.00000 0.00000 0.00000
|
|
81 21H 0 -0.03186 0.00000 0.04350 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 -0.16827 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 -0.08476
|
|
84 21H+2 -0.05975 0.00000 0.02704 0.00000 0.00000
|
|
85 21H-2 0.00000 0.02950 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00261 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 -0.03452
|
|
88 21H+4 -0.03087 0.00000 0.01234 0.00000 0.00000
|
|
89 21H-4 0.00000 -0.03424 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 -0.00798 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00582
|
|
92 2 C 1S -0.00972 0.00000 0.00166 0.00000 0.00000
|
|
93 2S 0.00696 0.00000 0.11454 0.00000 0.00000
|
|
94 3S -0.48967 0.00000 0.84072 0.00000 0.00000
|
|
95 4S 4.59371 0.00000 -2.36897 0.00000 0.00000
|
|
96 5S -5.72778 0.00000 1.67943 0.00000 0.00000
|
|
97 6S -0.93539 0.00000 -0.25643 0.00000 0.00000
|
|
98 7PX 0.00000 0.00000 0.00000 0.15817 0.00000
|
|
99 7PY 0.00000 0.00000 0.00000 0.00000 0.81837
|
|
100 7PZ 0.25613 0.00000 -0.48752 0.00000 0.00000
|
|
101 8PX 0.00000 0.00000 0.00000 -0.12309 0.00000
|
|
102 8PY 0.00000 0.00000 0.00000 0.00000 -4.23616
|
|
103 8PZ -1.90012 0.00000 0.25518 0.00000 0.00000
|
|
104 9PX 0.00000 0.00000 0.00000 -1.54390 0.00000
|
|
105 9PY 0.00000 0.00000 0.00000 0.00000 15.31599
|
|
106 9PZ 9.21243 0.00000 13.19053 0.00000 0.00000
|
|
107 10PX 0.00000 0.00000 0.00000 0.40789 0.00000
|
|
108 10PY 0.00000 0.00000 0.00000 0.00000 9.16395
|
|
109 10PZ 5.71880 0.00000 2.19543 0.00000 0.00000
|
|
110 11PX 0.00000 0.00000 0.00000 -0.14384 0.00000
|
|
111 11PY 0.00000 0.00000 0.00000 0.00000 -0.26510
|
|
112 11PZ 0.14639 0.00000 0.29940 0.00000 0.00000
|
|
113 12D 0 0.13716 0.00000 -0.24011 0.00000 0.00000
|
|
114 12D+1 0.00000 0.00000 0.00000 0.44216 0.00000
|
|
115 12D-1 0.00000 0.00000 0.00000 0.00000 0.31369
|
|
116 12D+2 -0.29789 0.00000 0.11175 0.00000 0.00000
|
|
117 12D-2 0.00000 0.50077 0.00000 0.00000 0.00000
|
|
118 13D 0 0.05971 0.00000 0.63552 0.00000 0.00000
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|
119 13D+1 0.00000 0.00000 0.00000 -0.75069 0.00000
|
|
120 13D-1 0.00000 0.00000 0.00000 0.00000 0.17212
|
|
121 13D+2 -0.13994 0.00000 0.49682 0.00000 0.00000
|
|
122 13D-2 0.00000 -0.44956 0.00000 0.00000 0.00000
|
|
123 14D 0 1.89162 0.00000 -0.51623 0.00000 0.00000
|
|
124 14D+1 0.00000 0.00000 0.00000 6.06884 0.00000
|
|
125 14D-1 0.00000 0.00000 0.00000 0.00000 -6.05885
|
|
126 14D+2 2.57773 0.00000 -0.15539 0.00000 0.00000
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127 14D-2 0.00000 4.06072 0.00000 0.00000 0.00000
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128 15D 0 0.80443 0.00000 -0.32020 0.00000 0.00000
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129 15D+1 0.00000 0.00000 0.00000 0.65525 0.00000
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130 15D-1 0.00000 0.00000 0.00000 0.00000 -2.21542
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131 15D+2 1.11557 0.00000 -0.16907 0.00000 0.00000
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132 15D-2 0.00000 0.21473 0.00000 0.00000 0.00000
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133 16F 0 0.47292 0.00000 -0.82078 0.00000 0.00000
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134 16F+1 0.00000 0.00000 0.00000 -0.87193 0.00000
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135 16F-1 0.00000 0.00000 0.00000 0.00000 -0.55399
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136 16F+2 1.08915 0.00000 0.30516 0.00000 0.00000
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137 16F-2 0.00000 1.39860 0.00000 0.00000 0.00000
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138 16F+3 0.00000 0.00000 0.00000 -1.07771 0.00000
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139 16F-3 0.00000 0.00000 0.00000 0.00000 0.82516
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140 17F 0 -0.42281 0.00000 1.55469 0.00000 0.00000
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141 17F+1 0.00000 0.00000 0.00000 1.81075 0.00000
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142 17F-1 0.00000 0.00000 0.00000 0.00000 1.73035
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|
143 17F+2 -2.16328 0.00000 -1.38334 0.00000 0.00000
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144 17F-2 0.00000 -3.31434 0.00000 0.00000 0.00000
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145 17F+3 0.00000 0.00000 0.00000 2.54193 0.00000
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|
146 17F-3 0.00000 0.00000 0.00000 0.00000 -1.94115
|
|
147 18F 0 0.13111 0.00000 -0.30442 0.00000 0.00000
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|
148 18F+1 0.00000 0.00000 0.00000 0.91228 0.00000
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|
149 18F-1 0.00000 0.00000 0.00000 0.00000 0.91867
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|
150 18F+2 -0.54839 0.00000 -0.46765 0.00000 0.00000
|
|
151 18F-2 0.00000 -0.76890 0.00000 0.00000 0.00000
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|
152 18F+3 0.00000 0.00000 0.00000 0.71031 0.00000
|
|
153 18F-3 0.00000 0.00000 0.00000 0.00000 -1.09058
|
|
154 19G 0 0.55138 0.00000 0.44864 0.00000 0.00000
|
|
155 19G+1 0.00000 0.00000 0.00000 0.22621 0.00000
|
|
156 19G-1 0.00000 0.00000 0.00000 0.00000 0.25851
|
|
157 19G+2 0.17534 0.00000 0.12852 0.00000 0.00000
|
|
158 19G-2 0.00000 -0.12941 0.00000 0.00000 0.00000
|
|
159 19G+3 0.00000 0.00000 0.00000 -0.46074 0.00000
|
|
160 19G-3 0.00000 0.00000 0.00000 0.00000 0.40414
|
|
161 19G+4 -0.15255 0.00000 0.15157 0.00000 0.00000
|
|
162 19G-4 0.00000 -0.41487 0.00000 0.00000 0.00000
|
|
163 20G 0 0.12133 0.00000 0.03806 0.00000 0.00000
|
|
164 20G+1 0.00000 0.00000 0.00000 0.83667 0.00000
|
|
165 20G-1 0.00000 0.00000 0.00000 0.00000 0.82190
|
|
166 20G+2 0.26563 0.00000 0.11406 0.00000 0.00000
|
|
167 20G-2 0.00000 0.43292 0.00000 0.00000 0.00000
|
|
168 20G+3 0.00000 0.00000 0.00000 -1.07072 0.00000
|
|
169 20G-3 0.00000 0.00000 0.00000 0.00000 0.96724
|
|
170 20G+4 -0.36886 0.00000 0.23114 0.00000 0.00000
|
|
171 20G-4 0.00000 -0.71332 0.00000 0.00000 0.00000
|
|
172 21H 0 -0.00570 0.00000 -0.40557 0.00000 0.00000
|
|
173 21H+1 0.00000 0.00000 0.00000 0.76726 0.00000
|
|
174 21H-1 0.00000 0.00000 0.00000 0.00000 -0.34463
|
|
175 21H+2 -0.06447 0.00000 -1.00205 0.00000 0.00000
|
|
176 21H-2 0.00000 -0.35566 0.00000 0.00000 0.00000
|
|
177 21H+3 0.00000 0.00000 0.00000 0.32701 0.00000
|
|
178 21H-3 0.00000 0.00000 0.00000 0.00000 -0.48884
|
|
179 21H+4 0.42214 0.00000 -0.21777 0.00000 0.00000
|
|
180 21H-4 0.00000 0.64259 0.00000 0.00000 0.00000
|
|
181 21H+5 0.00000 0.00000 0.00000 -0.43086 0.00000
|
|
182 21H-5 0.00000 0.00000 0.00000 0.00000 0.27320
|
|
183 3 H 1S 0.22312 0.00000 0.02223 0.00000 -0.35676
|
|
184 2S 0.54315 0.00000 -1.23360 0.00000 -0.33189
|
|
185 3S 4.13718 0.00000 5.25258 0.00000 -10.17783
|
|
186 4S 3.77259 0.00000 1.29479 0.00000 -6.69608
|
|
187 5S -0.00136 0.00000 0.17970 0.00000 0.39548
|
|
188 6PX 0.00000 0.01816 0.00000 -0.01110 0.00000
|
|
189 6PY 0.13834 0.00000 -0.03810 0.00000 -0.18142
|
|
190 6PZ -0.08784 0.00000 0.06816 0.00000 0.11316
|
|
191 7PX 0.00000 0.14582 0.00000 -0.12736 0.00000
|
|
192 7PY -0.75216 0.00000 0.62022 0.00000 0.87427
|
|
193 7PZ 0.57892 0.00000 -0.38094 0.00000 -0.51977
|
|
194 8PX 0.00000 -2.78204 0.00000 2.63494 0.00000
|
|
195 8PY -1.05309 0.00000 -4.02713 0.00000 3.23986
|
|
196 8PZ 0.32312 0.00000 0.42373 0.00000 -2.04115
|
|
197 9PX 0.00000 -0.72145 0.00000 0.75061 0.00000
|
|
198 9PY -1.50417 0.00000 -1.46793 0.00000 2.59243
|
|
199 9PZ 0.78761 0.00000 0.02247 0.00000 -1.73559
|
|
200 10D 0 0.01712 0.00000 0.13186 0.00000 -0.03043
|
|
201 10D+1 0.00000 0.03774 0.00000 -0.04006 0.00000
|
|
202 10D-1 -0.02051 0.00000 -0.04239 0.00000 -0.06120
|
|
203 10D+2 0.02427 0.00000 0.09778 0.00000 -0.03229
|
|
204 10D-2 0.00000 -0.05218 0.00000 0.08632 0.00000
|
|
205 11D 0 -0.06453 0.00000 -0.69326 0.00000 0.12053
|
|
206 11D+1 0.00000 -0.50405 0.00000 0.58010 0.00000
|
|
207 11D-1 -0.03218 0.00000 -0.00664 0.00000 0.41176
|
|
208 11D+2 -0.16467 0.00000 -0.84756 0.00000 0.36383
|
|
209 11D-2 0.00000 0.94850 0.00000 -0.88542 0.00000
|
|
210 12D 0 -0.09961 0.00000 -0.90936 0.00000 -0.03253
|
|
211 12D+1 0.00000 -0.73354 0.00000 0.82432 0.00000
|
|
212 12D-1 0.19827 0.00000 -0.53864 0.00000 0.43234
|
|
213 12D+2 -0.14919 0.00000 -1.26112 0.00000 0.30863
|
|
214 12D-2 0.00000 1.29226 0.00000 -1.17429 0.00000
|
|
215 13F 0 -0.13615 0.00000 0.03785 0.00000 0.07752
|
|
216 13F+1 0.00000 0.04037 0.00000 0.00455 0.00000
|
|
217 13F-1 -0.13592 0.00000 -0.05009 0.00000 0.05259
|
|
218 13F+2 -0.22496 0.00000 0.10193 0.00000 0.24844
|
|
219 13F-2 0.00000 0.08740 0.00000 0.03290 0.00000
|
|
220 13F+3 0.00000 0.01300 0.00000 0.02734 0.00000
|
|
221 13F-3 0.09741 0.00000 -0.10586 0.00000 -0.18354
|
|
222 14F 0 0.18029 0.00000 -0.22803 0.00000 -0.10130
|
|
223 14F+1 0.00000 -0.01199 0.00000 0.13908 0.00000
|
|
224 14F-1 0.21696 0.00000 0.45718 0.00000 -0.08342
|
|
225 14F+2 0.31330 0.00000 -0.25840 0.00000 -0.20453
|
|
226 14F-2 0.00000 0.42329 0.00000 -0.57597 0.00000
|
|
227 14F+3 0.00000 0.57817 0.00000 -0.47126 0.00000
|
|
228 14F-3 -0.04138 0.00000 0.55841 0.00000 0.13268
|
|
229 15G 0 -0.03604 0.00000 0.03532 0.00000 0.03926
|
|
230 15G+1 0.00000 0.09235 0.00000 -0.03208 0.00000
|
|
231 15G-1 0.04588 0.00000 0.00738 0.00000 -0.02781
|
|
232 15G+2 -0.06102 0.00000 0.07750 0.00000 0.02451
|
|
233 15G-2 0.00000 0.02404 0.00000 -0.06661 0.00000
|
|
234 15G+3 0.00000 0.18537 0.00000 -0.06276 0.00000
|
|
235 15G-3 0.05713 0.00000 0.02876 0.00000 -0.12977
|
|
236 15G+4 0.02447 0.00000 0.02410 0.00000 -0.06488
|
|
237 15G-4 0.00000 -0.07649 0.00000 0.08923 0.00000
|
|
238 4 H 1S 0.22312 0.00000 0.02223 0.00000 0.35676
|
|
239 2S 0.54315 0.00000 -1.23360 0.00000 0.33189
|
|
240 3S 4.13718 0.00000 5.25258 0.00000 10.17783
|
|
241 4S 3.77259 0.00000 1.29479 0.00000 6.69608
|
|
242 5S -0.00136 0.00000 0.17970 0.00000 -0.39548
|
|
243 6PX 0.00000 -0.01816 0.00000 -0.01110 0.00000
|
|
244 6PY -0.13834 0.00000 0.03810 0.00000 -0.18142
|
|
245 6PZ -0.08784 0.00000 0.06816 0.00000 -0.11316
|
|
246 7PX 0.00000 -0.14582 0.00000 -0.12736 0.00000
|
|
247 7PY 0.75216 0.00000 -0.62022 0.00000 0.87427
|
|
248 7PZ 0.57892 0.00000 -0.38094 0.00000 0.51977
|
|
249 8PX 0.00000 2.78204 0.00000 2.63494 0.00000
|
|
250 8PY 1.05309 0.00000 4.02713 0.00000 3.23986
|
|
251 8PZ 0.32312 0.00000 0.42373 0.00000 2.04115
|
|
252 9PX 0.00000 0.72145 0.00000 0.75061 0.00000
|
|
253 9PY 1.50417 0.00000 1.46793 0.00000 2.59243
|
|
254 9PZ 0.78761 0.00000 0.02247 0.00000 1.73559
|
|
255 10D 0 0.01712 0.00000 0.13186 0.00000 0.03043
|
|
256 10D+1 0.00000 -0.03774 0.00000 -0.04006 0.00000
|
|
257 10D-1 0.02051 0.00000 0.04239 0.00000 -0.06120
|
|
258 10D+2 0.02427 0.00000 0.09778 0.00000 0.03229
|
|
259 10D-2 0.00000 -0.05218 0.00000 -0.08632 0.00000
|
|
260 11D 0 -0.06453 0.00000 -0.69326 0.00000 -0.12053
|
|
261 11D+1 0.00000 0.50405 0.00000 0.58010 0.00000
|
|
262 11D-1 0.03218 0.00000 0.00664 0.00000 0.41176
|
|
263 11D+2 -0.16467 0.00000 -0.84756 0.00000 -0.36383
|
|
264 11D-2 0.00000 0.94850 0.00000 0.88542 0.00000
|
|
265 12D 0 -0.09961 0.00000 -0.90936 0.00000 0.03253
|
|
266 12D+1 0.00000 0.73354 0.00000 0.82432 0.00000
|
|
267 12D-1 -0.19827 0.00000 0.53864 0.00000 0.43234
|
|
268 12D+2 -0.14919 0.00000 -1.26112 0.00000 -0.30863
|
|
269 12D-2 0.00000 1.29226 0.00000 1.17429 0.00000
|
|
270 13F 0 -0.13615 0.00000 0.03785 0.00000 -0.07752
|
|
271 13F+1 0.00000 -0.04037 0.00000 0.00455 0.00000
|
|
272 13F-1 0.13592 0.00000 0.05009 0.00000 0.05259
|
|
273 13F+2 -0.22496 0.00000 0.10193 0.00000 -0.24844
|
|
274 13F-2 0.00000 0.08740 0.00000 -0.03290 0.00000
|
|
275 13F+3 0.00000 -0.01300 0.00000 0.02734 0.00000
|
|
276 13F-3 -0.09741 0.00000 0.10586 0.00000 -0.18354
|
|
277 14F 0 0.18029 0.00000 -0.22803 0.00000 0.10130
|
|
278 14F+1 0.00000 0.01199 0.00000 0.13908 0.00000
|
|
279 14F-1 -0.21696 0.00000 -0.45718 0.00000 -0.08342
|
|
280 14F+2 0.31330 0.00000 -0.25840 0.00000 0.20453
|
|
281 14F-2 0.00000 0.42329 0.00000 0.57597 0.00000
|
|
282 14F+3 0.00000 -0.57817 0.00000 -0.47126 0.00000
|
|
283 14F-3 0.04138 0.00000 -0.55841 0.00000 0.13268
|
|
284 15G 0 -0.03604 0.00000 0.03532 0.00000 -0.03926
|
|
285 15G+1 0.00000 -0.09235 0.00000 -0.03208 0.00000
|
|
286 15G-1 -0.04588 0.00000 -0.00738 0.00000 -0.02781
|
|
287 15G+2 -0.06102 0.00000 0.07750 0.00000 -0.02451
|
|
288 15G-2 0.00000 0.02404 0.00000 0.06661 0.00000
|
|
289 15G+3 0.00000 -0.18537 0.00000 -0.06276 0.00000
|
|
290 15G-3 -0.05713 0.00000 -0.02876 0.00000 -0.12977
|
|
291 15G+4 0.02447 0.00000 0.02410 0.00000 0.06488
|
|
292 15G-4 0.00000 -0.07649 0.00000 -0.08923 0.00000
|
|
196 197 198 199 200
|
|
(B2)--V (A1)--V (B1)--V (B2)--V (A2)--V
|
|
Eigenvalues -- 11.48967 11.65136 11.78072 11.95413 12.35536
|
|
1 1 O 1S 0.00000 0.06388 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.79219 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -2.87227 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 4.02902 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 -1.45967 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 -2.95472 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.11010 0.00000 0.00000
|
|
8 7PY -0.05798 0.00000 0.00000 0.13859 0.00000
|
|
9 7PZ 0.00000 0.10720 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.42586 0.00000 0.00000
|
|
11 8PY -0.16351 0.00000 0.00000 0.50030 0.00000
|
|
12 8PZ 0.00000 0.21516 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 -2.05568 0.00000 0.00000
|
|
14 9PY 0.75593 0.00000 0.00000 -2.10589 0.00000
|
|
15 9PZ 0.00000 -1.46628 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 -3.43991 0.00000 0.00000
|
|
17 10PY -0.38010 0.00000 0.00000 -5.60619 0.00000
|
|
18 10PZ 0.00000 2.79425 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 -0.13622 0.00000 0.00000
|
|
20 11PY -0.28495 0.00000 0.00000 -0.34973 0.00000
|
|
21 11PZ 0.00000 0.48840 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.03181 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.04338 0.00000 0.00000
|
|
24 12D-1 -0.00246 0.00000 0.00000 0.06074 0.00000
|
|
25 12D+2 0.00000 -0.00526 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00062
|
|
27 13D 0 0.00000 -0.11336 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 -0.44894 0.00000 0.00000
|
|
29 13D-1 0.10263 0.00000 0.00000 -0.72463 0.00000
|
|
30 13D+2 0.00000 -0.02391 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 -0.04220
|
|
32 14D 0 0.00000 0.56622 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 2.67036 0.00000 0.00000
|
|
34 14D-1 -0.80454 0.00000 0.00000 3.53178 0.00000
|
|
35 14D+2 0.00000 0.02616 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.11839
|
|
37 15D 0 0.00000 -1.16602 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 1.98154 0.00000 0.00000
|
|
39 15D-1 0.28952 0.00000 0.00000 3.26025 0.00000
|
|
40 15D+2 0.00000 0.13322 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 -0.03978
|
|
42 16F 0 0.00000 -0.02105 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.07564 0.00000 0.00000
|
|
44 16F-1 -0.02109 0.00000 0.00000 0.08400 0.00000
|
|
45 16F+2 0.00000 -0.00364 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00335
|
|
47 16F+3 0.00000 0.00000 -0.00040 0.00000 0.00000
|
|
48 16F-3 0.00082 0.00000 0.00000 0.00206 0.00000
|
|
49 17F 0 0.00000 -0.37223 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 -0.82926 0.00000 0.00000
|
|
51 17F-1 0.30254 0.00000 0.00000 -1.12531 0.00000
|
|
52 17F+2 0.00000 0.10935 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 -0.06359
|
|
54 17F+3 0.00000 0.00000 0.01085 0.00000 0.00000
|
|
55 17F-3 -0.04117 0.00000 0.00000 0.00409 0.00000
|
|
56 18F 0 0.00000 0.20206 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 -1.20725 0.00000 0.00000
|
|
58 18F-1 0.15788 0.00000 0.00000 -1.99399 0.00000
|
|
59 18F+2 0.00000 -0.09562 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 -0.06388
|
|
61 18F+3 0.00000 0.00000 -0.02679 0.00000 0.00000
|
|
62 18F-3 0.02398 0.00000 0.00000 0.00892 0.00000
|
|
63 19G 0 0.00000 -0.03664 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 -0.04157 0.00000 0.00000
|
|
65 19G-1 -0.04753 0.00000 0.00000 -0.07948 0.00000
|
|
66 19G+2 0.00000 0.01553 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
68 19G+3 0.00000 0.00000 0.00801 0.00000 0.00000
|
|
69 19G-3 -0.01153 0.00000 0.00000 -0.00160 0.00000
|
|
70 19G+4 0.00000 0.00130 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00119
|
|
72 20G 0 0.00000 0.22005 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.43566 0.00000 0.00000
|
|
74 20G-1 -0.03622 0.00000 0.00000 0.88904 0.00000
|
|
75 20G+2 0.00000 -0.07687 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.07791
|
|
77 20G+3 0.00000 0.00000 -0.00792 0.00000 0.00000
|
|
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80 20G-4 0.00000 0.00000 0.00000 0.00000 -0.00231
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81 21H 0 0.00000 0.16604 0.00000 0.00000 0.00000
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82 21H+1 0.00000 0.00000 -0.10043 0.00000 0.00000
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83 21H-1 0.22436 0.00000 0.00000 0.00127 0.00000
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84 21H+2 0.00000 -0.02773 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 -0.07833
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86 21H+3 0.00000 0.00000 -0.02921 0.00000 0.00000
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87 21H-3 0.04819 0.00000 0.00000 -0.01652 0.00000
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88 21H+4 0.00000 0.00367 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 -0.02834
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90 21H+5 0.00000 0.00000 0.00857 0.00000 0.00000
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91 21H-5 0.00282 0.00000 0.00000 -0.00067 0.00000
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92 2 C 1S 0.00000 0.01257 0.00000 0.00000 0.00000
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93 2S 0.00000 0.12154 0.00000 0.00000 0.00000
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94 3S 0.00000 0.52955 0.00000 0.00000 0.00000
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95 4S 0.00000 0.95630 0.00000 0.00000 0.00000
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96 5S 0.00000 -2.37960 0.00000 0.00000 0.00000
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97 6S 0.00000 0.35509 0.00000 0.00000 0.00000
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98 7PX 0.00000 0.00000 0.09033 0.00000 0.00000
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99 7PY -0.06383 0.00000 0.00000 -0.63814 0.00000
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100 7PZ 0.00000 0.51857 0.00000 0.00000 0.00000
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101 8PX 0.00000 0.00000 -1.62441 0.00000 0.00000
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102 8PY -0.80786 0.00000 0.00000 0.58261 0.00000
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103 8PZ 0.00000 -0.95230 0.00000 0.00000 0.00000
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104 9PX 0.00000 0.00000 8.68056 0.00000 0.00000
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105 9PY 9.75060 0.00000 0.00000 12.91733 0.00000
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106 9PZ 0.00000 0.74283 0.00000 0.00000 0.00000
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107 10PX 0.00000 0.00000 1.62981 0.00000 0.00000
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108 10PY 4.29534 0.00000 0.00000 5.77696 0.00000
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109 10PZ 0.00000 1.50942 0.00000 0.00000 0.00000
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110 11PX 0.00000 0.00000 0.02661 0.00000 0.00000
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111 11PY 0.40070 0.00000 0.00000 0.10238 0.00000
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112 11PZ 0.00000 -0.09756 0.00000 0.00000 0.00000
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113 12D 0 0.00000 -0.81766 0.00000 0.00000 0.00000
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114 12D+1 0.00000 0.00000 0.60618 0.00000 0.00000
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115 12D-1 0.13238 0.00000 0.00000 0.40635 0.00000
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116 12D+2 0.00000 0.04971 0.00000 0.00000 0.00000
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117 12D-2 0.00000 0.00000 0.00000 0.00000 -1.29988
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118 13D 0 0.00000 0.45836 0.00000 0.00000 0.00000
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119 13D+1 0.00000 0.00000 -0.73088 0.00000 0.00000
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120 13D-1 -0.37765 0.00000 0.00000 -1.26810 0.00000
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121 13D+2 0.00000 -0.21856 0.00000 0.00000 0.00000
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122 13D-2 0.00000 0.00000 0.00000 0.00000 1.38714
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123 14D 0 0.00000 1.85312 0.00000 0.00000 0.00000
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124 14D+1 0.00000 0.00000 1.55451 0.00000 0.00000
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125 14D-1 -0.74370 0.00000 0.00000 1.67188 0.00000
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126 14D+2 0.00000 2.81338 0.00000 0.00000 0.00000
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127 14D-2 0.00000 0.00000 0.00000 0.00000 1.91391
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128 15D 0 0.00000 0.47039 0.00000 0.00000 0.00000
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129 15D+1 0.00000 0.00000 0.34420 0.00000 0.00000
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130 15D-1 -0.28919 0.00000 0.00000 0.41856 0.00000
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131 15D+2 0.00000 0.50663 0.00000 0.00000 0.00000
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132 15D-2 0.00000 0.00000 0.00000 0.00000 0.35205
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133 16F 0 0.00000 -0.02176 0.00000 0.00000 0.00000
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134 16F+1 0.00000 0.00000 -0.76467 0.00000 0.00000
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135 16F-1 1.46122 0.00000 0.00000 -0.60519 0.00000
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136 16F+2 0.00000 -0.02377 0.00000 0.00000 0.00000
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137 16F-2 0.00000 0.00000 0.00000 0.00000 0.70746
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138 16F+3 0.00000 0.00000 0.92735 0.00000 0.00000
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139 16F-3 0.74842 0.00000 0.00000 0.07818 0.00000
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140 17F 0 0.00000 -0.84674 0.00000 0.00000 0.00000
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141 17F+1 0.00000 0.00000 2.65458 0.00000 0.00000
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142 17F-1 -4.69299 0.00000 0.00000 3.95919 0.00000
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143 17F+2 0.00000 -0.11332 0.00000 0.00000 0.00000
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144 17F-2 0.00000 0.00000 0.00000 0.00000 -1.82955
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145 17F+3 0.00000 0.00000 -2.45388 0.00000 0.00000
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146 17F-3 -2.47145 0.00000 0.00000 -0.50820 0.00000
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147 18F 0 0.00000 -0.98900 0.00000 0.00000 0.00000
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148 18F+1 0.00000 0.00000 1.19292 0.00000 0.00000
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149 18F-1 -0.72425 0.00000 0.00000 1.81609 0.00000
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150 18F+2 0.00000 -0.77798 0.00000 0.00000 0.00000
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151 18F-2 0.00000 0.00000 0.00000 0.00000 -0.30969
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152 18F+3 0.00000 0.00000 -0.64965 0.00000 0.00000
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153 18F-3 -0.89110 0.00000 0.00000 -0.27931 0.00000
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154 19G 0 0.00000 -0.15379 0.00000 0.00000 0.00000
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155 19G+1 0.00000 0.00000 0.68524 0.00000 0.00000
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156 19G-1 0.44571 0.00000 0.00000 0.88965 0.00000
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157 19G+2 0.00000 0.04648 0.00000 0.00000 0.00000
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158 19G-2 0.00000 0.00000 0.00000 0.00000 0.02584
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159 19G+3 0.00000 0.00000 0.35442 0.00000 0.00000
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160 19G-3 0.15412 0.00000 0.00000 0.02446 0.00000
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161 19G+4 0.00000 -0.07981 0.00000 0.00000 0.00000
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162 19G-4 0.00000 0.00000 0.00000 0.00000 -0.06716
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163 20G 0 0.00000 -0.50579 0.00000 0.00000 0.00000
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164 20G+1 0.00000 0.00000 1.22625 0.00000 0.00000
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165 20G-1 0.95277 0.00000 0.00000 0.64624 0.00000
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166 20G+2 0.00000 -0.54291 0.00000 0.00000 0.00000
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167 20G-2 0.00000 0.00000 0.00000 0.00000 0.25338
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168 20G+3 0.00000 0.00000 1.08326 0.00000 0.00000
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169 20G-3 0.41271 0.00000 0.00000 0.08265 0.00000
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170 20G+4 0.00000 -0.42363 0.00000 0.00000 0.00000
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171 20G-4 0.00000 0.00000 0.00000 0.00000 -0.45203
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172 21H 0 0.00000 0.16769 0.00000 0.00000 0.00000
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173 21H+1 0.00000 0.00000 0.51814 0.00000 0.00000
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174 21H-1 -0.06773 0.00000 0.00000 0.86656 0.00000
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175 21H+2 0.00000 0.36309 0.00000 0.00000 0.00000
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176 21H-2 0.00000 0.00000 0.00000 0.00000 -0.08032
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177 21H+3 0.00000 0.00000 -0.32691 0.00000 0.00000
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178 21H-3 0.40335 0.00000 0.00000 0.00494 0.00000
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179 21H+4 0.00000 0.15113 0.00000 0.00000 0.00000
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180 21H-4 0.00000 0.00000 0.00000 0.00000 0.28106
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181 21H+5 0.00000 0.00000 0.35598 0.00000 0.00000
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182 21H-5 0.31124 0.00000 0.00000 0.01329 0.00000
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|
183 3 H 1S -0.12275 0.06659 0.00000 -0.16268 0.00000
|
|
184 2S 0.57063 -0.08594 0.00000 1.55693 0.00000
|
|
185 3S -5.40059 2.95303 0.00000 -7.28904 0.00000
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|
186 4S -3.26475 0.52301 0.00000 -4.43830 0.00000
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|
187 5S -0.17569 -0.02469 0.00000 0.05310 0.00000
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|
188 6PX 0.00000 0.00000 -0.00707 0.00000 -0.00885
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|
189 6PY -0.02473 0.03747 0.00000 0.04408 0.00000
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|
190 6PZ -0.00672 -0.01446 0.00000 -0.01071 0.00000
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|
191 7PX 0.00000 0.00000 0.19067 0.00000 0.14847
|
|
192 7PY 0.03296 -0.12462 0.00000 -0.54496 0.00000
|
|
193 7PZ 0.27096 0.02282 0.00000 0.24186 0.00000
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194 8PX 0.00000 0.00000 -2.67184 0.00000 -1.63658
|
|
195 8PY 0.48949 0.02583 0.00000 4.24753 0.00000
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|
196 8PZ -4.56714 1.80919 0.00000 -1.71652 0.00000
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|
197 9PX 0.00000 0.00000 -0.81783 0.00000 -0.55599
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198 9PY 0.90713 0.03676 0.00000 2.31674 0.00000
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199 9PZ -1.97795 0.60985 0.00000 -1.60609 0.00000
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|
200 10D 0 0.00238 -0.04362 0.00000 0.17253 0.00000
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201 10D+1 0.00000 0.00000 0.01836 0.00000 0.01430
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202 10D-1 -0.05901 0.06795 0.00000 -0.11000 0.00000
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|
203 10D+2 -0.04390 -0.04890 0.00000 -0.03119 0.00000
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|
204 10D-2 0.00000 0.00000 -0.04164 0.00000 0.02870
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205 11D 0 -1.12788 0.53082 0.00000 0.14704 0.00000
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|
206 11D+1 0.00000 0.00000 -0.57198 0.00000 -0.31290
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207 11D-1 0.99541 -0.35988 0.00000 0.49503 0.00000
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|
208 11D+2 -0.37327 0.20236 0.00000 0.68600 0.00000
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|
209 11D-2 0.00000 0.00000 0.85704 0.00000 0.52161
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210 12D 0 -1.68430 0.60551 0.00000 0.23324 0.00000
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211 12D+1 0.00000 0.00000 -0.82472 0.00000 -0.55865
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212 12D-1 1.50224 -0.41406 0.00000 1.05117 0.00000
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213 12D+2 -0.40250 0.41869 0.00000 1.26972 0.00000
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214 12D-2 0.00000 0.00000 1.32061 0.00000 0.90490
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215 13F 0 0.00828 -0.02322 0.00000 -0.07864 0.00000
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216 13F+1 0.00000 0.00000 0.04746 0.00000 0.04526
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217 13F-1 -0.01320 0.19014 0.00000 -0.24349 0.00000
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218 13F+2 -0.08054 -0.04584 0.00000 -0.05293 0.00000
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|
219 13F-2 0.00000 0.00000 -0.13732 0.00000 -0.24224
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|
220 13F+3 0.00000 0.00000 -0.14550 0.00000 -0.20432
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|
221 13F-3 -0.04334 0.11223 0.00000 0.16594 0.00000
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|
222 14F 0 -0.26047 0.14201 0.00000 0.16604 0.00000
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|
223 14F+1 0.00000 0.00000 -0.12642 0.00000 -0.06429
|
|
224 14F-1 1.17707 -0.49703 0.00000 0.01278 0.00000
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|
225 14F+2 0.29464 0.02092 0.00000 0.37898 0.00000
|
|
226 14F-2 0.00000 0.00000 0.69184 0.00000 0.54313
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|
227 14F+3 0.00000 0.00000 0.65003 0.00000 0.56983
|
|
228 14F-3 0.35571 -0.22921 0.00000 -0.52018 0.00000
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|
229 15G 0 0.12999 0.08473 0.00000 -0.12610 0.00000
|
|
230 15G+1 0.00000 0.00000 -0.00727 0.00000 0.03167
|
|
231 15G-1 0.14898 0.02616 0.00000 -0.07050 0.00000
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|
232 15G+2 0.11102 -0.00457 0.00000 -0.03084 0.00000
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|
233 15G-2 0.00000 0.00000 -0.00220 0.00000 -0.06344
|
|
234 15G+3 0.00000 0.00000 0.07787 0.00000 -0.01501
|
|
235 15G-3 0.02230 0.06741 0.00000 -0.07776 0.00000
|
|
236 15G+4 -0.00857 0.02236 0.00000 -0.03112 0.00000
|
|
237 15G-4 0.00000 0.00000 -0.00767 0.00000 0.02605
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|
238 4 H 1S 0.12275 0.06659 0.00000 0.16268 0.00000
|
|
239 2S -0.57063 -0.08594 0.00000 -1.55693 0.00000
|
|
240 3S 5.40059 2.95303 0.00000 7.28904 0.00000
|
|
241 4S 3.26475 0.52301 0.00000 4.43830 0.00000
|
|
242 5S 0.17569 -0.02469 0.00000 -0.05310 0.00000
|
|
243 6PX 0.00000 0.00000 -0.00707 0.00000 0.00885
|
|
244 6PY -0.02473 -0.03747 0.00000 0.04408 0.00000
|
|
245 6PZ 0.00672 -0.01446 0.00000 0.01071 0.00000
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|
246 7PX 0.00000 0.00000 0.19067 0.00000 -0.14847
|
|
247 7PY 0.03296 0.12462 0.00000 -0.54496 0.00000
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|
248 7PZ -0.27096 0.02282 0.00000 -0.24186 0.00000
|
|
249 8PX 0.00000 0.00000 -2.67184 0.00000 1.63658
|
|
250 8PY 0.48949 -0.02583 0.00000 4.24753 0.00000
|
|
251 8PZ 4.56714 1.80919 0.00000 1.71652 0.00000
|
|
252 9PX 0.00000 0.00000 -0.81783 0.00000 0.55599
|
|
253 9PY 0.90713 -0.03676 0.00000 2.31674 0.00000
|
|
254 9PZ 1.97795 0.60985 0.00000 1.60609 0.00000
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|
255 10D 0 -0.00238 -0.04362 0.00000 -0.17253 0.00000
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|
256 10D+1 0.00000 0.00000 0.01836 0.00000 -0.01430
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|
257 10D-1 -0.05901 -0.06795 0.00000 -0.11000 0.00000
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|
258 10D+2 0.04390 -0.04890 0.00000 0.03119 0.00000
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|
259 10D-2 0.00000 0.00000 0.04164 0.00000 0.02870
|
|
260 11D 0 1.12788 0.53082 0.00000 -0.14704 0.00000
|
|
261 11D+1 0.00000 0.00000 -0.57198 0.00000 0.31290
|
|
262 11D-1 0.99541 0.35988 0.00000 0.49503 0.00000
|
|
263 11D+2 0.37327 0.20236 0.00000 -0.68600 0.00000
|
|
264 11D-2 0.00000 0.00000 -0.85704 0.00000 0.52161
|
|
265 12D 0 1.68430 0.60551 0.00000 -0.23324 0.00000
|
|
266 12D+1 0.00000 0.00000 -0.82472 0.00000 0.55865
|
|
267 12D-1 1.50224 0.41406 0.00000 1.05117 0.00000
|
|
268 12D+2 0.40250 0.41869 0.00000 -1.26972 0.00000
|
|
269 12D-2 0.00000 0.00000 -1.32061 0.00000 0.90490
|
|
270 13F 0 -0.00828 -0.02322 0.00000 0.07864 0.00000
|
|
271 13F+1 0.00000 0.00000 0.04746 0.00000 -0.04526
|
|
272 13F-1 -0.01320 -0.19014 0.00000 -0.24349 0.00000
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|
273 13F+2 0.08054 -0.04584 0.00000 0.05293 0.00000
|
|
274 13F-2 0.00000 0.00000 0.13732 0.00000 -0.24224
|
|
275 13F+3 0.00000 0.00000 -0.14550 0.00000 0.20432
|
|
276 13F-3 -0.04334 -0.11223 0.00000 0.16594 0.00000
|
|
277 14F 0 0.26047 0.14201 0.00000 -0.16604 0.00000
|
|
278 14F+1 0.00000 0.00000 -0.12642 0.00000 0.06429
|
|
279 14F-1 1.17707 0.49703 0.00000 0.01278 0.00000
|
|
280 14F+2 -0.29464 0.02092 0.00000 -0.37898 0.00000
|
|
281 14F-2 0.00000 0.00000 -0.69184 0.00000 0.54313
|
|
282 14F+3 0.00000 0.00000 0.65003 0.00000 -0.56983
|
|
283 14F-3 0.35571 0.22921 0.00000 -0.52018 0.00000
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|
284 15G 0 -0.12999 0.08473 0.00000 0.12610 0.00000
|
|
285 15G+1 0.00000 0.00000 -0.00727 0.00000 -0.03167
|
|
286 15G-1 0.14898 -0.02616 0.00000 -0.07050 0.00000
|
|
287 15G+2 -0.11102 -0.00457 0.00000 0.03084 0.00000
|
|
288 15G-2 0.00000 0.00000 0.00220 0.00000 -0.06344
|
|
289 15G+3 0.00000 0.00000 0.07787 0.00000 0.01501
|
|
290 15G-3 0.02230 -0.06741 0.00000 -0.07776 0.00000
|
|
291 15G+4 0.00857 0.02236 0.00000 0.03112 0.00000
|
|
292 15G-4 0.00000 0.00000 0.00767 0.00000 0.02605
|
|
201 202 203 204 205
|
|
(A2)--V (B2)--V (B1)--V (A1)--V (B1)--V
|
|
Eigenvalues -- 12.70532 12.72015 12.72927 12.73846 12.76788
|
|
1 1 O 1S 0.00000 0.00000 0.00000 -0.00157 0.00000
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|
2 2S 0.00000 0.00000 0.00000 0.07447 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.35832 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -0.67328 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 -0.61687 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.20301 0.00000
|
|
7 7PX 0.00000 0.00000 0.08371 0.00000 -0.01946
|
|
8 7PY 0.00000 0.04969 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.03578 0.00000
|
|
10 8PX 0.00000 0.00000 0.00256 0.00000 0.04976
|
|
11 8PY 0.00000 0.03284 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 -0.03376 0.00000
|
|
13 9PX 0.00000 0.00000 -0.25163 0.00000 -0.31408
|
|
14 9PY 0.00000 -0.43997 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.62645 0.00000
|
|
16 10PX 0.00000 0.00000 -0.18627 0.00000 0.71569
|
|
17 10PY 0.00000 -0.32902 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.11555 0.00000
|
|
19 11PX 0.00000 0.00000 0.03854 0.00000 0.08385
|
|
20 11PY 0.00000 0.04624 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00610 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00910 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00528 0.00000 0.00021
|
|
24 12D-1 0.00000 0.00195 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 -0.00218 0.00000
|
|
26 12D-2 0.00103 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 -0.10789 0.00000
|
|
28 13D+1 0.00000 0.00000 -0.15613 0.00000 0.09146
|
|
29 13D-1 0.00000 -0.05997 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 -0.03444 0.00000
|
|
31 13D-2 0.05383 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 -0.05519 0.00000
|
|
33 14D+1 0.00000 0.00000 0.48641 0.00000 0.03729
|
|
34 14D-1 0.00000 0.43118 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.09092 0.00000
|
|
36 14D-2 -0.14424 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 -0.05046 0.00000
|
|
38 15D+1 0.00000 0.00000 0.08929 0.00000 -0.39408
|
|
39 15D-1 0.00000 0.12802 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.01927 0.00000
|
|
41 15D-2 -0.04940 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 -0.00689 0.00000
|
|
43 16F+1 0.00000 0.00000 -0.00932 0.00000 0.01029
|
|
44 16F-1 0.00000 0.00268 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 -0.00756 0.00000
|
|
46 16F-2 0.00627 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00124 0.00000 -0.00273
|
|
48 16F-3 0.00000 0.00154 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.01392 0.00000
|
|
50 17F+1 0.00000 0.00000 -0.13671 0.00000 -0.05303
|
|
51 17F-1 0.00000 -0.09315 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 -0.00722 0.00000
|
|
53 17F-2 0.04158 0.00000 0.00000 0.00000 0.00000
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|
54 17F+3 0.00000 0.00000 -0.00205 0.00000 -0.00681
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55 17F-3 0.00000 0.00132 0.00000 0.00000 0.00000
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56 18F 0 0.00000 0.00000 0.00000 -0.04725 0.00000
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57 18F+1 0.00000 0.00000 -0.20530 0.00000 0.15705
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58 18F-1 0.00000 -0.07016 0.00000 0.00000 0.00000
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59 18F+2 0.00000 0.00000 0.00000 -0.07446 0.00000
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60 18F-2 0.12006 0.00000 0.00000 0.00000 0.00000
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61 18F+3 0.00000 0.00000 0.03297 0.00000 -0.01446
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62 18F-3 0.00000 0.02281 0.00000 0.00000 0.00000
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63 19G 0 0.00000 0.00000 0.00000 -0.00767 0.00000
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64 19G+1 0.00000 0.00000 -0.01209 0.00000 0.01314
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65 19G-1 0.00000 0.00009 0.00000 0.00000 0.00000
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66 19G+2 0.00000 0.00000 0.00000 0.01517 0.00000
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67 19G-2 -0.00220 0.00000 0.00000 0.00000 0.00000
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68 19G+3 0.00000 0.00000 -0.00496 0.00000 0.00003
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69 19G-3 0.00000 -0.00259 0.00000 0.00000 0.00000
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70 19G+4 0.00000 0.00000 0.00000 -0.00078 0.00000
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71 19G-4 0.00095 0.00000 0.00000 0.00000 0.00000
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72 20G 0 0.00000 0.00000 0.00000 0.02631 0.00000
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73 20G+1 0.00000 0.00000 0.13866 0.00000 -0.06793
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74 20G-1 0.00000 -0.01839 0.00000 0.00000 0.00000
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75 20G+2 0.00000 0.00000 0.00000 0.03764 0.00000
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76 20G-2 -0.08352 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 -0.03756 0.00000 0.02137
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78 20G-3 0.00000 -0.03096 0.00000 0.00000 0.00000
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79 20G+4 0.00000 0.00000 0.00000 -0.00490 0.00000
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80 20G-4 0.00615 0.00000 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.02162 0.00000
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82 21H+1 0.00000 0.00000 0.01477 0.00000 -0.05857
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83 21H-1 0.00000 -0.04322 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 -0.02855 0.00000
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85 21H-2 -0.01534 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 -0.03869 0.00000 0.02549
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87 21H-3 0.00000 -0.03750 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 -0.02977 0.00000
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89 21H-4 0.02050 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00421 0.00000 0.00783
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91 21H-5 0.00000 0.00302 0.00000 0.00000 0.00000
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92 2 C 1S 0.00000 0.00000 0.00000 0.01064 0.00000
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93 2S 0.00000 0.00000 0.00000 -0.05904 0.00000
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94 3S 0.00000 0.00000 0.00000 -0.33961 0.00000
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95 4S 0.00000 0.00000 0.00000 0.33042 0.00000
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96 5S 0.00000 0.00000 0.00000 2.11810 0.00000
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97 6S 0.00000 0.00000 0.00000 0.29600 0.00000
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98 7PX 0.00000 0.00000 -0.05806 0.00000 -0.01281
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99 7PY 0.00000 0.02500 0.00000 0.00000 0.00000
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100 7PZ 0.00000 0.00000 0.00000 0.11362 0.00000
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101 8PX 0.00000 0.00000 0.09396 0.00000 -0.01736
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102 8PY 0.00000 -0.10561 0.00000 0.00000 0.00000
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103 8PZ 0.00000 0.00000 0.00000 -0.48561 0.00000
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104 9PX 0.00000 0.00000 0.05575 0.00000 0.04838
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105 9PY 0.00000 -0.20574 0.00000 0.00000 0.00000
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106 9PZ 0.00000 0.00000 0.00000 0.20515 0.00000
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107 10PX 0.00000 0.00000 -0.20189 0.00000 -0.42335
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108 10PY 0.00000 0.17293 0.00000 0.00000 0.00000
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109 10PZ 0.00000 0.00000 0.00000 -0.76027 0.00000
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110 11PX 0.00000 0.00000 0.00622 0.00000 0.00623
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111 11PY 0.00000 -0.07360 0.00000 0.00000 0.00000
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112 11PZ 0.00000 0.00000 0.00000 -0.06638 0.00000
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113 12D 0 0.00000 0.00000 0.00000 -0.03388 0.00000
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114 12D+1 0.00000 0.00000 -0.32702 0.00000 0.14847
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115 12D-1 0.00000 0.11440 0.00000 0.00000 0.00000
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116 12D+2 0.00000 0.00000 0.00000 0.11848 0.00000
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117 12D-2 0.01235 0.00000 0.00000 0.00000 0.00000
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118 13D 0 0.00000 0.00000 0.00000 -0.10945 0.00000
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119 13D+1 0.00000 0.00000 0.38041 0.00000 -0.20307
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120 13D-1 0.00000 -0.21487 0.00000 0.00000 0.00000
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121 13D+2 0.00000 0.00000 0.00000 -0.23251 0.00000
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122 13D-2 -0.04699 0.00000 0.00000 0.00000 0.00000
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123 14D 0 0.00000 0.00000 0.00000 1.52001 0.00000
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124 14D+1 0.00000 0.00000 0.50062 0.00000 -0.14182
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125 14D-1 0.00000 1.22077 0.00000 0.00000 0.00000
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126 14D+2 0.00000 0.00000 0.00000 0.43732 0.00000
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127 14D-2 0.20341 0.00000 0.00000 0.00000 0.00000
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128 15D 0 0.00000 0.00000 0.00000 -0.15836 0.00000
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129 15D+1 0.00000 0.00000 0.03331 0.00000 -0.23146
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130 15D-1 0.00000 -0.01936 0.00000 0.00000 0.00000
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131 15D+2 0.00000 0.00000 0.00000 -0.23672 0.00000
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132 15D-2 0.04289 0.00000 0.00000 0.00000 0.00000
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133 16F 0 0.00000 0.00000 0.00000 -0.10152 0.00000
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134 16F+1 0.00000 0.00000 -0.03536 0.00000 -0.09627
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135 16F-1 0.00000 -0.04284 0.00000 0.00000 0.00000
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136 16F+2 0.00000 0.00000 0.00000 0.10606 0.00000
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137 16F-2 -0.04914 0.00000 0.00000 0.00000 0.00000
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138 16F+3 0.00000 0.00000 -0.02157 0.00000 0.08975
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139 16F-3 0.00000 0.01675 0.00000 0.00000 0.00000
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140 17F 0 0.00000 0.00000 0.00000 0.28034 0.00000
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141 17F+1 0.00000 0.00000 0.36535 0.00000 0.14662
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142 17F-1 0.00000 0.03390 0.00000 0.00000 0.00000
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143 17F+2 0.00000 0.00000 0.00000 -0.12198 0.00000
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144 17F-2 0.09335 0.00000 0.00000 0.00000 0.00000
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145 17F+3 0.00000 0.00000 0.11644 0.00000 -0.23307
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146 17F-3 0.00000 -0.03464 0.00000 0.00000 0.00000
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147 18F 0 0.00000 0.00000 0.00000 0.00266 0.00000
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148 18F+1 0.00000 0.00000 -0.12786 0.00000 -0.37776
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149 18F-1 0.00000 0.01589 0.00000 0.00000 0.00000
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150 18F+2 0.00000 0.00000 0.00000 0.16471 0.00000
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151 18F-2 -0.02876 0.00000 0.00000 0.00000 0.00000
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|
152 18F+3 0.00000 0.00000 0.03620 0.00000 0.00386
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|
153 18F-3 0.00000 -0.04233 0.00000 0.00000 0.00000
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|
154 19G 0 0.00000 0.00000 0.00000 -0.01760 0.00000
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|
155 19G+1 0.00000 0.00000 0.05285 0.00000 -0.14752
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|
156 19G-1 0.00000 -0.03924 0.00000 0.00000 0.00000
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|
157 19G+2 0.00000 0.00000 0.00000 0.08649 0.00000
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|
158 19G-2 -0.03526 0.00000 0.00000 0.00000 0.00000
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|
159 19G+3 0.00000 0.00000 0.01970 0.00000 0.01115
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|
160 19G-3 0.00000 0.03207 0.00000 0.00000 0.00000
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|
161 19G+4 0.00000 0.00000 0.00000 0.07085 0.00000
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|
162 19G-4 -0.01400 0.00000 0.00000 0.00000 0.00000
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|
163 20G 0 0.00000 0.00000 0.00000 0.06110 0.00000
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|
164 20G+1 0.00000 0.00000 0.14093 0.00000 0.28006
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|
165 20G-1 0.00000 0.49351 0.00000 0.00000 0.00000
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|
166 20G+2 0.00000 0.00000 0.00000 -0.39402 0.00000
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|
167 20G-2 0.23208 0.00000 0.00000 0.00000 0.00000
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|
168 20G+3 0.00000 0.00000 -0.13909 0.00000 0.12696
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|
169 20G-3 0.00000 -0.04110 0.00000 0.00000 0.00000
|
|
170 20G+4 0.00000 0.00000 0.00000 -0.20226 0.00000
|
|
171 20G-4 0.00891 0.00000 0.00000 0.00000 0.00000
|
|
172 21H 0 0.00000 0.00000 0.00000 0.14756 0.00000
|
|
173 21H+1 0.00000 0.00000 -0.00438 0.00000 0.13043
|
|
174 21H-1 0.00000 0.05023 0.00000 0.00000 0.00000
|
|
175 21H+2 0.00000 0.00000 0.00000 0.11338 0.00000
|
|
176 21H-2 0.04615 0.00000 0.00000 0.00000 0.00000
|
|
177 21H+3 0.00000 0.00000 -0.02112 0.00000 0.02342
|
|
178 21H-3 0.00000 -0.04363 0.00000 0.00000 0.00000
|
|
179 21H+4 0.00000 0.00000 0.00000 0.12665 0.00000
|
|
180 21H-4 -0.05040 0.00000 0.00000 0.00000 0.00000
|
|
181 21H+5 0.00000 0.00000 0.05384 0.00000 0.09389
|
|
182 21H-5 0.00000 0.05196 0.00000 0.00000 0.00000
|
|
183 3 H 1S 0.00000 -0.04558 0.00000 -0.00572 0.00000
|
|
184 2S 0.00000 -0.07199 0.00000 0.19890 0.00000
|
|
185 3S 0.00000 0.62577 0.00000 -0.56238 0.00000
|
|
186 4S 0.00000 0.05525 0.00000 -0.73590 0.00000
|
|
187 5S 0.00000 0.06076 0.00000 0.00228 0.00000
|
|
188 6PX -0.00026 0.00000 0.00180 0.00000 -0.01769
|
|
189 6PY 0.00000 -0.01730 0.00000 0.02272 0.00000
|
|
190 6PZ 0.00000 0.00334 0.00000 -0.02381 0.00000
|
|
191 7PX 0.02366 0.00000 -0.04373 0.00000 -0.00904
|
|
192 7PY 0.00000 0.09411 0.00000 -0.09846 0.00000
|
|
193 7PZ 0.00000 -0.04952 0.00000 0.06033 0.00000
|
|
194 8PX -0.08711 0.00000 0.21141 0.00000 -0.14832
|
|
195 8PY 0.00000 -0.53463 0.00000 0.58831 0.00000
|
|
196 8PZ 0.00000 -0.04170 0.00000 0.33347 0.00000
|
|
197 9PX -0.04573 0.00000 0.11098 0.00000 0.03334
|
|
198 9PY 0.00000 -0.15256 0.00000 0.30222 0.00000
|
|
199 9PZ 0.00000 0.00812 0.00000 -0.08407 0.00000
|
|
200 10D 0 0.00000 0.01183 0.00000 -0.00277 0.00000
|
|
201 10D+1 0.03119 0.00000 0.07198 0.00000 -0.03716
|
|
202 10D-1 0.00000 0.02318 0.00000 0.02525 0.00000
|
|
203 10D+2 0.00000 -0.11043 0.00000 -0.02356 0.00000
|
|
204 10D-2 0.10850 0.00000 -0.05338 0.00000 0.04449
|
|
205 11D 0 0.00000 -0.05651 0.00000 0.16992 0.00000
|
|
206 11D+1 0.00157 0.00000 -0.02683 0.00000 -0.04317
|
|
207 11D-1 0.00000 0.03408 0.00000 -0.03838 0.00000
|
|
208 11D+2 0.00000 0.01881 0.00000 0.13028 0.00000
|
|
209 11D-2 -0.06838 0.00000 0.01696 0.00000 0.03674
|
|
210 12D 0 0.00000 -0.11232 0.00000 0.24717 0.00000
|
|
211 12D+1 0.00845 0.00000 0.04203 0.00000 -0.11907
|
|
212 12D-1 0.00000 -0.00469 0.00000 0.00664 0.00000
|
|
213 12D+2 0.00000 -0.19546 0.00000 0.21265 0.00000
|
|
214 12D-2 0.08856 0.00000 -0.18008 0.00000 -0.01040
|
|
215 13F 0 0.00000 0.10248 0.00000 -0.28037 0.00000
|
|
216 13F+1 0.02044 0.00000 -0.03323 0.00000 -0.55326
|
|
217 13F-1 0.00000 0.04405 0.00000 -0.13625 0.00000
|
|
218 13F+2 0.00000 -0.09853 0.00000 0.35490 0.00000
|
|
219 13F-2 -0.02663 0.00000 -0.11843 0.00000 -0.45754
|
|
220 13F+3 0.08600 0.00000 0.13462 0.00000 0.39104
|
|
221 13F-3 0.00000 -0.00731 0.00000 0.30918 0.00000
|
|
222 14F 0 0.00000 -0.02868 0.00000 0.22215 0.00000
|
|
223 14F+1 0.01449 0.00000 0.01581 0.00000 0.23266
|
|
224 14F-1 0.00000 0.02434 0.00000 -0.01485 0.00000
|
|
225 14F+2 0.00000 0.05880 0.00000 -0.12979 0.00000
|
|
226 14F-2 0.00001 0.00000 0.02275 0.00000 0.30692
|
|
227 14F+3 -0.01836 0.00000 -0.11618 0.00000 -0.19314
|
|
228 14F-3 0.00000 0.04388 0.00000 -0.21764 0.00000
|
|
229 15G 0 0.00000 -0.21455 0.00000 -0.30384 0.00000
|
|
230 15G+1 -0.35325 0.00000 -0.41416 0.00000 0.02019
|
|
231 15G-1 0.00000 -0.17800 0.00000 -0.19169 0.00000
|
|
232 15G+2 0.00000 0.41040 0.00000 0.30762 0.00000
|
|
233 15G-2 -0.33965 0.00000 -0.38852 0.00000 0.04339
|
|
234 15G+3 0.41063 0.00000 0.33242 0.00000 -0.08425
|
|
235 15G-3 0.00000 0.39199 0.00000 0.18112 0.00000
|
|
236 15G+4 0.00000 -0.26801 0.00000 -0.09942 0.00000
|
|
237 15G-4 0.28007 0.00000 0.12689 0.00000 -0.12690
|
|
238 4 H 1S 0.00000 0.04558 0.00000 -0.00572 0.00000
|
|
239 2S 0.00000 0.07199 0.00000 0.19890 0.00000
|
|
240 3S 0.00000 -0.62577 0.00000 -0.56238 0.00000
|
|
241 4S 0.00000 -0.05525 0.00000 -0.73590 0.00000
|
|
242 5S 0.00000 -0.06076 0.00000 0.00228 0.00000
|
|
243 6PX 0.00026 0.00000 0.00180 0.00000 -0.01769
|
|
244 6PY 0.00000 -0.01730 0.00000 -0.02272 0.00000
|
|
245 6PZ 0.00000 -0.00334 0.00000 -0.02381 0.00000
|
|
246 7PX -0.02366 0.00000 -0.04373 0.00000 -0.00904
|
|
247 7PY 0.00000 0.09411 0.00000 0.09846 0.00000
|
|
248 7PZ 0.00000 0.04952 0.00000 0.06033 0.00000
|
|
249 8PX 0.08711 0.00000 0.21141 0.00000 -0.14832
|
|
250 8PY 0.00000 -0.53463 0.00000 -0.58831 0.00000
|
|
251 8PZ 0.00000 0.04170 0.00000 0.33347 0.00000
|
|
252 9PX 0.04573 0.00000 0.11098 0.00000 0.03334
|
|
253 9PY 0.00000 -0.15256 0.00000 -0.30222 0.00000
|
|
254 9PZ 0.00000 -0.00812 0.00000 -0.08407 0.00000
|
|
255 10D 0 0.00000 -0.01183 0.00000 -0.00277 0.00000
|
|
256 10D+1 -0.03119 0.00000 0.07198 0.00000 -0.03716
|
|
257 10D-1 0.00000 0.02318 0.00000 -0.02525 0.00000
|
|
258 10D+2 0.00000 0.11043 0.00000 -0.02356 0.00000
|
|
259 10D-2 0.10850 0.00000 0.05338 0.00000 -0.04449
|
|
260 11D 0 0.00000 0.05651 0.00000 0.16992 0.00000
|
|
261 11D+1 -0.00157 0.00000 -0.02683 0.00000 -0.04317
|
|
262 11D-1 0.00000 0.03408 0.00000 0.03838 0.00000
|
|
263 11D+2 0.00000 -0.01881 0.00000 0.13028 0.00000
|
|
264 11D-2 -0.06838 0.00000 -0.01696 0.00000 -0.03674
|
|
265 12D 0 0.00000 0.11232 0.00000 0.24717 0.00000
|
|
266 12D+1 -0.00845 0.00000 0.04203 0.00000 -0.11907
|
|
267 12D-1 0.00000 -0.00469 0.00000 -0.00664 0.00000
|
|
268 12D+2 0.00000 0.19546 0.00000 0.21265 0.00000
|
|
269 12D-2 0.08856 0.00000 0.18008 0.00000 0.01040
|
|
270 13F 0 0.00000 -0.10248 0.00000 -0.28037 0.00000
|
|
271 13F+1 -0.02044 0.00000 -0.03323 0.00000 -0.55326
|
|
272 13F-1 0.00000 0.04405 0.00000 0.13625 0.00000
|
|
273 13F+2 0.00000 0.09853 0.00000 0.35490 0.00000
|
|
274 13F-2 -0.02663 0.00000 0.11843 0.00000 0.45754
|
|
275 13F+3 -0.08600 0.00000 0.13462 0.00000 0.39104
|
|
276 13F-3 0.00000 -0.00731 0.00000 -0.30918 0.00000
|
|
277 14F 0 0.00000 0.02868 0.00000 0.22215 0.00000
|
|
278 14F+1 -0.01449 0.00000 0.01581 0.00000 0.23266
|
|
279 14F-1 0.00000 0.02434 0.00000 0.01485 0.00000
|
|
280 14F+2 0.00000 -0.05880 0.00000 -0.12979 0.00000
|
|
281 14F-2 0.00001 0.00000 -0.02275 0.00000 -0.30692
|
|
282 14F+3 0.01836 0.00000 -0.11618 0.00000 -0.19314
|
|
283 14F-3 0.00000 0.04388 0.00000 0.21764 0.00000
|
|
284 15G 0 0.00000 0.21455 0.00000 -0.30384 0.00000
|
|
285 15G+1 0.35325 0.00000 -0.41416 0.00000 0.02019
|
|
286 15G-1 0.00000 -0.17800 0.00000 0.19169 0.00000
|
|
287 15G+2 0.00000 -0.41040 0.00000 0.30762 0.00000
|
|
288 15G-2 -0.33965 0.00000 0.38852 0.00000 -0.04339
|
|
289 15G+3 -0.41063 0.00000 0.33242 0.00000 -0.08425
|
|
290 15G-3 0.00000 0.39199 0.00000 -0.18112 0.00000
|
|
291 15G+4 0.00000 0.26801 0.00000 -0.09942 0.00000
|
|
292 15G-4 0.28007 0.00000 -0.12689 0.00000 0.12690
|
|
206 207 208 209 210
|
|
(A1)--V (A2)--V (B2)--V (A1)--V (A2)--V
|
|
Eigenvalues -- 12.77778 12.81059 12.81091 12.83537 13.02650
|
|
1 1 O 1S 0.00371 0.00000 0.00000 -0.00660 0.00000
|
|
2 2S 0.01383 0.00000 0.00000 0.08026 0.00000
|
|
3 3S 0.13777 0.00000 0.00000 0.34470 0.00000
|
|
4 4S -0.57623 0.00000 0.00000 -0.99843 0.00000
|
|
5 5S 0.87419 0.00000 0.00000 3.86431 0.00000
|
|
6 6S 0.91200 0.00000 0.00000 2.83703 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.01302 0.00000 0.00000
|
|
9 7PZ 0.07591 0.00000 0.00000 0.03163 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.05990 0.00000 0.00000
|
|
12 8PZ 0.02444 0.00000 0.00000 0.09901 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 -0.28253 0.00000 0.00000
|
|
15 9PZ 0.06939 0.00000 0.00000 -0.73333 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 -1.28984 0.00000 0.00000
|
|
18 10PZ -0.28293 0.00000 0.00000 -2.53905 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.05484 0.00000 0.00000
|
|
21 11PZ -0.05001 0.00000 0.00000 -0.28146 0.00000
|
|
22 12D 0 0.01353 0.00000 0.00000 0.00904 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00408 0.00000 0.00000
|
|
25 12D+2 0.00329 0.00000 0.00000 0.00039 0.00000
|
|
26 12D-2 0.00000 -0.00104 0.00000 0.00000 -0.00691
|
|
27 13D 0 -0.07037 0.00000 0.00000 -0.04994 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 -0.04677 0.00000 0.00000
|
|
30 13D+2 0.01306 0.00000 0.00000 0.02487 0.00000
|
|
31 13D-2 0.00000 0.06649 0.00000 0.00000 -0.03979
|
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100 7PZ 0.06730 0.00000 0.00000 0.48674 0.00000
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104 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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106 9PZ 0.03934 0.00000 0.00000 -3.15712 0.00000
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116 12D+2 0.26364 0.00000 0.00000 1.34539 0.00000
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117 12D-2 0.00000 -0.02796 0.00000 0.00000 0.05704
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118 13D 0 -0.00427 0.00000 0.00000 -0.07009 0.00000
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119 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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120 13D-1 0.00000 0.00000 -0.69665 0.00000 0.00000
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121 13D+2 -0.41352 0.00000 0.00000 -2.31461 0.00000
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122 13D-2 0.00000 -0.00928 0.00000 0.00000 -0.07416
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123 14D 0 -0.08493 0.00000 0.00000 -1.90965 0.00000
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124 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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125 14D-1 0.00000 0.00000 -1.07019 0.00000 0.00000
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126 14D+2 -0.02058 0.00000 0.00000 0.69006 0.00000
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127 14D-2 0.00000 0.21921 0.00000 0.00000 0.04409
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136 16F+2 0.06334 0.00000 0.00000 0.12183 0.00000
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142 17F-1 0.00000 0.00000 0.77454 0.00000 0.00000
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143 17F+2 -0.01030 0.00000 0.00000 0.30240 0.00000
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144 17F-2 0.00000 0.10129 0.00000 0.00000 0.04965
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145 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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146 17F-3 0.00000 0.00000 -0.10083 0.00000 0.00000
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147 18F 0 -0.24531 0.00000 0.00000 -0.82349 0.00000
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148 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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149 18F-1 0.00000 0.00000 1.26432 0.00000 0.00000
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150 18F+2 0.11920 0.00000 0.00000 -0.67588 0.00000
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151 18F-2 0.00000 0.49030 0.00000 0.00000 0.05943
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152 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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153 18F-3 0.00000 0.00000 -0.17394 0.00000 0.00000
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154 19G 0 -0.05817 0.00000 0.00000 -0.06840 0.00000
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155 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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156 19G-1 0.00000 0.00000 0.11875 0.00000 0.00000
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157 19G+2 0.01840 0.00000 0.00000 -0.06078 0.00000
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158 19G-2 0.00000 0.08478 0.00000 0.00000 0.20952
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159 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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160 19G-3 0.00000 0.00000 0.05425 0.00000 0.00000
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161 19G+4 0.03383 0.00000 0.00000 -0.06124 0.00000
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162 19G-4 0.00000 0.11858 0.00000 0.00000 0.12546
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163 20G 0 0.19183 0.00000 0.00000 -0.01537 0.00000
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164 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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165 20G-1 0.00000 0.00000 -0.03513 0.00000 0.00000
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166 20G+2 0.02732 0.00000 0.00000 0.29682 0.00000
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167 20G-2 0.00000 0.07778 0.00000 0.00000 -0.40015
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168 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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169 20G-3 0.00000 0.00000 0.01646 0.00000 0.00000
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170 20G+4 -0.05074 0.00000 0.00000 -0.04905 0.00000
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171 20G-4 0.00000 -0.19724 0.00000 0.00000 -0.05851
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172 21H 0 0.15683 0.00000 0.00000 -0.04779 0.00000
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173 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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174 21H-1 0.00000 0.00000 0.15702 0.00000 0.00000
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175 21H+2 -0.07788 0.00000 0.00000 0.07066 0.00000
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176 21H-2 0.00000 0.20095 0.00000 0.00000 0.12615
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177 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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178 21H-3 0.00000 0.00000 -0.05564 0.00000 0.00000
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179 21H+4 -0.01795 0.00000 0.00000 0.10993 0.00000
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180 21H-4 0.00000 0.04558 0.00000 0.00000 0.01816
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181 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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182 21H-5 0.00000 0.00000 -0.04656 0.00000 0.00000
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183 3 H 1S -0.01952 0.00000 -0.06880 -0.16080 0.00000
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|
184 2S 0.20627 0.00000 0.59220 1.22041 0.00000
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|
185 3S -0.57339 0.00000 -3.43369 -1.56332 0.00000
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|
186 4S -0.58520 0.00000 -2.26640 -1.57282 0.00000
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187 5S 0.02790 0.00000 0.26470 -0.09259 0.00000
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188 6PX 0.00000 -0.02002 0.00000 0.00000 0.00412
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189 6PY -0.00787 0.00000 -0.01013 0.01164 0.00000
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190 6PZ -0.00951 0.00000 -0.02143 -0.01424 0.00000
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191 7PX 0.00000 -0.05206 0.00000 0.00000 0.00220
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|
192 7PY -0.02547 0.00000 -0.20181 -0.35380 0.00000
|
|
193 7PZ 0.02229 0.00000 0.01280 0.28454 0.00000
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|
194 8PX 0.00000 0.08450 0.00000 0.00000 0.06129
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195 8PY 0.29083 0.00000 1.91356 1.64860 0.00000
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|
196 8PZ -0.24027 0.00000 -0.29091 -1.36799 0.00000
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|
197 9PX 0.00000 0.18063 0.00000 0.00000 0.04064
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198 9PY 0.15450 0.00000 1.12564 1.04925 0.00000
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199 9PZ -0.21780 0.00000 -0.35679 -0.82879 0.00000
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200 10D 0 -0.01246 0.00000 0.06120 0.02338 0.00000
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201 10D+1 0.00000 0.02856 0.00000 0.00000 0.04294
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|
202 10D-1 -0.01028 0.00000 -0.04677 -0.06697 0.00000
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|
203 10D+2 -0.07253 0.00000 -0.01833 -0.15580 0.00000
|
|
204 10D-2 0.00000 0.02735 0.00000 0.00000 0.07611
|
|
205 11D 0 -0.00279 0.00000 0.07203 -0.01058 0.00000
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|
206 11D+1 0.00000 -0.06873 0.00000 0.00000 -0.05236
|
|
207 11D-1 0.11662 0.00000 0.19278 0.49559 0.00000
|
|
208 11D+2 0.11250 0.00000 0.25766 0.38653 0.00000
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|
209 11D-2 0.00000 0.01691 0.00000 0.00000 -0.09097
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|
210 12D 0 -0.05851 0.00000 0.30391 -0.11676 0.00000
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|
211 12D+1 0.00000 -0.05471 0.00000 0.00000 -0.12591
|
|
212 12D-1 0.13400 0.00000 0.23703 1.16172 0.00000
|
|
213 12D+2 0.07908 0.00000 0.56776 0.73579 0.00000
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|
214 12D-2 0.00000 -0.13748 0.00000 0.00000 -0.11027
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|
215 13F 0 -0.23186 0.00000 0.32269 -0.01454 0.00000
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|
216 13F+1 0.00000 0.65124 0.00000 0.00000 0.24126
|
|
217 13F-1 -0.24278 0.00000 0.38223 -0.20595 0.00000
|
|
218 13F+2 0.32050 0.00000 -0.60987 -0.41247 0.00000
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|
219 13F-2 0.00000 0.43031 0.00000 0.00000 -0.28807
|
|
220 13F+3 0.00000 -0.28231 0.00000 0.00000 0.43619
|
|
221 13F-3 0.36498 0.00000 -0.16975 0.06519 0.00000
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|
222 14F 0 0.15069 0.00000 -0.09015 0.26107 0.00000
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|
223 14F+1 0.00000 -0.38539 0.00000 0.00000 -0.19129
|
|
224 14F-1 0.18402 0.00000 -0.26024 0.34698 0.00000
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|
225 14F+2 -0.08975 0.00000 0.43588 0.68459 0.00000
|
|
226 14F-2 0.00000 -0.17994 0.00000 0.00000 0.20831
|
|
227 14F+3 0.00000 0.10784 0.00000 0.00000 -0.31743
|
|
228 14F-3 -0.21706 0.00000 -0.07899 -0.25578 0.00000
|
|
229 15G 0 0.16743 0.00000 0.03521 0.01171 0.00000
|
|
230 15G+1 0.00000 0.07763 0.00000 0.00000 0.43866
|
|
231 15G-1 0.12251 0.00000 -0.03108 -0.12106 0.00000
|
|
232 15G+2 -0.28856 0.00000 -0.09444 0.04100 0.00000
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|
233 15G-2 0.00000 -0.06353 0.00000 0.00000 0.00471
|
|
234 15G+3 0.00000 0.02677 0.00000 0.00000 0.11059
|
|
235 15G-3 -0.28223 0.00000 -0.12394 -0.01400 0.00000
|
|
236 15G+4 0.18658 0.00000 -0.01213 -0.05346 0.00000
|
|
237 15G-4 0.00000 0.02282 0.00000 0.00000 0.25357
|
|
238 4 H 1S -0.01952 0.00000 0.06880 -0.16080 0.00000
|
|
239 2S 0.20627 0.00000 -0.59220 1.22041 0.00000
|
|
240 3S -0.57339 0.00000 3.43369 -1.56332 0.00000
|
|
241 4S -0.58520 0.00000 2.26640 -1.57282 0.00000
|
|
242 5S 0.02790 0.00000 -0.26470 -0.09259 0.00000
|
|
243 6PX 0.00000 0.02002 0.00000 0.00000 -0.00412
|
|
244 6PY 0.00787 0.00000 -0.01013 -0.01164 0.00000
|
|
245 6PZ -0.00951 0.00000 0.02143 -0.01424 0.00000
|
|
246 7PX 0.00000 0.05206 0.00000 0.00000 -0.00220
|
|
247 7PY 0.02547 0.00000 -0.20181 0.35380 0.00000
|
|
248 7PZ 0.02229 0.00000 -0.01280 0.28454 0.00000
|
|
249 8PX 0.00000 -0.08450 0.00000 0.00000 -0.06129
|
|
250 8PY -0.29083 0.00000 1.91356 -1.64860 0.00000
|
|
251 8PZ -0.24027 0.00000 0.29091 -1.36799 0.00000
|
|
252 9PX 0.00000 -0.18063 0.00000 0.00000 -0.04064
|
|
253 9PY -0.15450 0.00000 1.12564 -1.04925 0.00000
|
|
254 9PZ -0.21780 0.00000 0.35679 -0.82879 0.00000
|
|
255 10D 0 -0.01246 0.00000 -0.06120 0.02338 0.00000
|
|
256 10D+1 0.00000 -0.02856 0.00000 0.00000 -0.04294
|
|
257 10D-1 0.01028 0.00000 -0.04677 0.06697 0.00000
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|
258 10D+2 -0.07253 0.00000 0.01833 -0.15580 0.00000
|
|
259 10D-2 0.00000 0.02735 0.00000 0.00000 0.07611
|
|
260 11D 0 -0.00279 0.00000 -0.07203 -0.01058 0.00000
|
|
261 11D+1 0.00000 0.06873 0.00000 0.00000 0.05236
|
|
262 11D-1 -0.11662 0.00000 0.19278 -0.49559 0.00000
|
|
263 11D+2 0.11250 0.00000 -0.25766 0.38653 0.00000
|
|
264 11D-2 0.00000 0.01691 0.00000 0.00000 -0.09097
|
|
265 12D 0 -0.05851 0.00000 -0.30391 -0.11676 0.00000
|
|
266 12D+1 0.00000 0.05471 0.00000 0.00000 0.12591
|
|
267 12D-1 -0.13400 0.00000 0.23703 -1.16172 0.00000
|
|
268 12D+2 0.07908 0.00000 -0.56776 0.73579 0.00000
|
|
269 12D-2 0.00000 -0.13748 0.00000 0.00000 -0.11027
|
|
270 13F 0 -0.23186 0.00000 -0.32269 -0.01454 0.00000
|
|
271 13F+1 0.00000 -0.65124 0.00000 0.00000 -0.24126
|
|
272 13F-1 0.24278 0.00000 0.38223 0.20595 0.00000
|
|
273 13F+2 0.32050 0.00000 0.60987 -0.41247 0.00000
|
|
274 13F-2 0.00000 0.43031 0.00000 0.00000 -0.28807
|
|
275 13F+3 0.00000 0.28231 0.00000 0.00000 -0.43619
|
|
276 13F-3 -0.36498 0.00000 -0.16975 -0.06519 0.00000
|
|
277 14F 0 0.15069 0.00000 0.09015 0.26107 0.00000
|
|
278 14F+1 0.00000 0.38539 0.00000 0.00000 0.19129
|
|
279 14F-1 -0.18402 0.00000 -0.26024 -0.34698 0.00000
|
|
280 14F+2 -0.08975 0.00000 -0.43588 0.68459 0.00000
|
|
281 14F-2 0.00000 -0.17994 0.00000 0.00000 0.20831
|
|
282 14F+3 0.00000 -0.10784 0.00000 0.00000 0.31743
|
|
283 14F-3 0.21706 0.00000 -0.07899 0.25578 0.00000
|
|
284 15G 0 0.16743 0.00000 -0.03521 0.01171 0.00000
|
|
285 15G+1 0.00000 -0.07763 0.00000 0.00000 -0.43866
|
|
286 15G-1 -0.12251 0.00000 -0.03108 0.12106 0.00000
|
|
287 15G+2 -0.28856 0.00000 0.09444 0.04100 0.00000
|
|
288 15G-2 0.00000 -0.06353 0.00000 0.00000 0.00471
|
|
289 15G+3 0.00000 -0.02677 0.00000 0.00000 -0.11059
|
|
290 15G-3 0.28223 0.00000 -0.12394 0.01400 0.00000
|
|
291 15G+4 0.18658 0.00000 0.01213 -0.05346 0.00000
|
|
292 15G-4 0.00000 0.02282 0.00000 0.00000 0.25357
|
|
211 212 213 214 215
|
|
(B2)--V (B1)--V (A1)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 13.06957 13.14041 13.18549 13.28264 13.39146
|
|
1 1 O 1S 0.00000 0.00000 -0.02318 0.00000 -0.00886
|
|
2 2S 0.00000 0.00000 0.77282 0.00000 0.08682
|
|
3 3S 0.00000 0.00000 3.65796 0.00000 0.29858
|
|
4 4S 0.00000 0.00000 -6.92421 0.00000 0.07842
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274 13F-2 0.00000 0.22512 0.00000 -0.12463 0.00000
|
|
275 13F+3 0.00000 0.33153 0.00000 0.07545 0.00000
|
|
276 13F-3 -0.33619 0.00000 0.06515 0.00000 -0.49420
|
|
277 14F 0 0.36948 0.00000 -0.21050 0.00000 -0.53781
|
|
278 14F+1 0.00000 -0.28623 0.00000 0.19672 0.00000
|
|
279 14F-1 -0.13512 0.00000 -0.10292 0.00000 -0.02126
|
|
280 14F+2 0.37726 0.00000 -0.22748 0.00000 -0.04515
|
|
281 14F-2 0.00000 -0.07028 0.00000 0.10735 0.00000
|
|
282 14F+3 0.00000 -0.21311 0.00000 -0.00713 0.00000
|
|
283 14F-3 0.38040 0.00000 -0.22826 0.00000 0.26939
|
|
284 15G 0 0.19023 0.00000 -0.02677 0.00000 -0.08523
|
|
285 15G+1 0.00000 -0.12772 0.00000 0.25206 0.00000
|
|
286 15G-1 -0.05522 0.00000 -0.12147 0.00000 0.05308
|
|
287 15G+2 0.06208 0.00000 -0.05355 0.00000 0.07449
|
|
288 15G-2 0.00000 -0.04531 0.00000 0.01102 0.00000
|
|
289 15G+3 0.00000 -0.21442 0.00000 0.04474 0.00000
|
|
290 15G-3 0.03736 0.00000 -0.13278 0.00000 0.08113
|
|
291 15G+4 -0.09602 0.00000 0.05163 0.00000 0.10336
|
|
292 15G-4 0.00000 0.27506 0.00000 0.00777 0.00000
|
|
216 217 218 219 220
|
|
(A1)--V (B2)--V (A2)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 13.42650 13.51487 13.69405 13.72059 13.86435
|
|
1 1 O 1S 0.01111 0.00000 0.00000 0.00000 -0.01037
|
|
2 2S -0.06444 0.00000 0.00000 0.00000 0.12123
|
|
3 3S -0.19144 0.00000 0.00000 0.00000 0.49840
|
|
4 4S 0.20638 0.00000 0.00000 0.00000 -0.64596
|
|
5 5S -0.64960 0.00000 0.00000 0.00000 -1.18780
|
|
6 6S -0.14315 0.00000 0.00000 0.00000 0.57497
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 -0.01945 0.00000 0.00948 0.00000
|
|
9 7PZ 0.07724 0.00000 0.00000 0.00000 -0.04709
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 -0.00823 0.00000 -0.20614 0.00000
|
|
12 8PZ -0.02801 0.00000 0.00000 0.00000 -0.06566
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 -0.05399 0.00000 0.97781 0.00000
|
|
15 9PZ 0.17152 0.00000 0.00000 0.00000 0.72888
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.12934 0.00000 0.38355 0.00000
|
|
18 10PZ 0.04159 0.00000 0.00000 0.00000 0.28565
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 -0.02092 0.00000 -0.05071 0.00000
|
|
21 11PZ 0.04367 0.00000 0.00000 0.00000 -0.05334
|
|
22 12D 0 0.01228 0.00000 0.00000 0.00000 -0.01301
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 -0.00740 0.00000 -0.02836 0.00000
|
|
25 12D+2 -0.00295 0.00000 0.00000 0.00000 0.00717
|
|
26 12D-2 0.00000 0.00000 -0.00649 0.00000 0.00000
|
|
27 13D 0 -0.15302 0.00000 0.00000 0.00000 0.00870
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.05665 0.00000 0.01328 0.00000
|
|
30 13D+2 -0.03670 0.00000 0.00000 0.00000 0.03244
|
|
31 13D-2 0.00000 0.00000 0.04907 0.00000 0.00000
|
|
32 14D 0 0.13554 0.00000 0.00000 0.00000 -0.27219
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 -0.14682 0.00000 -0.90736 0.00000
|
|
35 14D+2 0.10556 0.00000 0.00000 0.00000 -0.06760
|
|
36 14D-2 0.00000 0.00000 -0.22990 0.00000 0.00000
|
|
37 15D 0 0.08237 0.00000 0.00000 0.00000 -0.18961
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 -0.10297 0.00000 -0.35486 0.00000
|
|
40 15D+2 0.07378 0.00000 0.00000 0.00000 -0.05337
|
|
41 15D-2 0.00000 0.00000 0.19988 0.00000 0.00000
|
|
42 16F 0 -0.02486 0.00000 0.00000 0.00000 -0.00637
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00374 0.00000 -0.04290 0.00000
|
|
45 16F+2 -0.00713 0.00000 0.00000 0.00000 0.00269
|
|
46 16F-2 0.00000 0.00000 0.02109 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 -0.00384 0.00000 -0.00390 0.00000
|
|
49 17F 0 0.03952 0.00000 0.00000 0.00000 0.05988
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.09380 0.00000 0.38311 0.00000
|
|
52 17F+2 -0.01765 0.00000 0.00000 0.00000 -0.01921
|
|
53 17F-2 0.00000 0.00000 0.17535 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 -0.01599 0.00000 -0.00902 0.00000
|
|
56 18F 0 -0.15978 0.00000 0.00000 0.00000 0.13776
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.12214 0.00000 0.34446 0.00000
|
|
59 18F+2 -0.11162 0.00000 0.00000 0.00000 0.06745
|
|
60 18F-2 0.00000 0.00000 -0.05274 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00018 0.00000 -0.01930 0.00000
|
|
63 19G 0 0.01592 0.00000 0.00000 0.00000 0.00504
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.01599 0.00000 0.04690 0.00000
|
|
66 19G+2 0.01074 0.00000 0.00000 0.00000 -0.00662
|
|
67 19G-2 0.00000 0.00000 0.03421 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 -0.01478 0.00000 0.00655 0.00000
|
|
70 19G+4 -0.00090 0.00000 0.00000 0.00000 -0.00022
|
|
71 19G-4 0.00000 0.00000 -0.00028 0.00000 0.00000
|
|
72 20G 0 0.04676 0.00000 0.00000 0.00000 -0.05773
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 -0.10164 0.00000 -0.19302 0.00000
|
|
75 20G+2 0.05923 0.00000 0.00000 0.00000 -0.00246
|
|
76 20G-2 0.00000 0.00000 -0.09139 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.01876 0.00000 0.03826 0.00000
|
|
79 20G+4 -0.00539 0.00000 0.00000 0.00000 0.00233
|
|
80 20G-4 0.00000 0.00000 -0.00915 0.00000 0.00000
|
|
81 21H 0 -0.01746 0.00000 0.00000 0.00000 -0.02888
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 -0.02340 0.00000 -0.07326 0.00000
|
|
84 21H+2 -0.01028 0.00000 0.00000 0.00000 0.01356
|
|
85 21H-2 0.00000 0.00000 -0.09697 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.14708 0.00000 0.06712 0.00000
|
|
88 21H+4 -0.06379 0.00000 0.00000 0.00000 0.03168
|
|
89 21H-4 0.00000 0.00000 -0.07359 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.04136 0.00000 0.01440 0.00000
|
|
92 2 C 1S 0.00363 0.00000 0.00000 0.00000 0.00616
|
|
93 2S -0.03226 0.00000 0.00000 0.00000 -0.03678
|
|
94 3S -0.10680 0.00000 0.00000 0.00000 -0.15225
|
|
95 4S -0.04820 0.00000 0.00000 0.00000 -0.60696
|
|
96 5S 1.08998 0.00000 0.00000 0.00000 2.44348
|
|
97 6S 0.46142 0.00000 0.00000 0.00000 -0.73030
|
|
98 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 7PY 0.00000 -0.05899 0.00000 0.22179 0.00000
|
|
100 7PZ 0.12001 0.00000 0.00000 0.00000 -0.12007
|
|
101 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 8PY 0.00000 0.20468 0.00000 -0.43656 0.00000
|
|
103 8PZ -0.38116 0.00000 0.00000 0.00000 0.15382
|
|
104 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 9PY 0.00000 1.85296 0.00000 -1.13903 0.00000
|
|
106 9PZ -0.24145 0.00000 0.00000 0.00000 1.63205
|
|
107 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 10PY 0.00000 -0.03925 0.00000 -0.88895 0.00000
|
|
109 10PZ 0.33649 0.00000 0.00000 0.00000 0.12754
|
|
110 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 11PY 0.00000 0.09716 0.00000 -0.03968 0.00000
|
|
112 11PZ -0.10706 0.00000 0.00000 0.00000 0.03815
|
|
113 12D 0 -0.04109 0.00000 0.00000 0.00000 -0.04124
|
|
114 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 12D-1 0.00000 0.13796 0.00000 -0.01208 0.00000
|
|
116 12D+2 0.11666 0.00000 0.00000 0.00000 -0.18442
|
|
117 12D-2 0.00000 0.00000 0.07288 0.00000 0.00000
|
|
118 13D 0 -0.06103 0.00000 0.00000 0.00000 0.00006
|
|
119 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 13D-1 0.00000 -0.39388 0.00000 0.38438 0.00000
|
|
121 13D+2 -0.19207 0.00000 0.00000 0.00000 0.26991
|
|
122 13D-2 0.00000 0.00000 -0.10470 0.00000 0.00000
|
|
123 14D 0 0.78666 0.00000 0.00000 0.00000 -0.36371
|
|
124 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 14D-1 0.00000 -0.32976 0.00000 -1.09240 0.00000
|
|
126 14D+2 0.60152 0.00000 0.00000 0.00000 -0.80441
|
|
127 14D-2 0.00000 0.00000 -0.28451 0.00000 0.00000
|
|
128 15D 0 -0.06116 0.00000 0.00000 0.00000 -0.86907
|
|
129 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 15D-1 0.00000 0.08968 0.00000 0.50327 0.00000
|
|
131 15D+2 -0.12086 0.00000 0.00000 0.00000 -0.42933
|
|
132 15D-2 0.00000 0.00000 -0.16656 0.00000 0.00000
|
|
133 16F 0 -0.06212 0.00000 0.00000 0.00000 0.04773
|
|
134 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 16F-1 0.00000 0.16207 0.00000 0.15706 0.00000
|
|
136 16F+2 0.12463 0.00000 0.00000 0.00000 -0.01731
|
|
137 16F-2 0.00000 0.00000 -0.07890 0.00000 0.00000
|
|
138 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 16F-3 0.00000 0.07479 0.00000 0.20107 0.00000
|
|
140 17F 0 0.08695 0.00000 0.00000 0.00000 0.41232
|
|
141 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 17F-1 0.00000 -0.77531 0.00000 -1.04973 0.00000
|
|
143 17F+2 -0.25137 0.00000 0.00000 0.00000 0.04352
|
|
144 17F-2 0.00000 0.00000 0.06488 0.00000 0.00000
|
|
145 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 17F-3 0.00000 -0.30358 0.00000 -0.50764 0.00000
|
|
147 18F 0 0.19138 0.00000 0.00000 0.00000 0.98586
|
|
148 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 18F-1 0.00000 0.00333 0.00000 0.01158 0.00000
|
|
150 18F+2 -0.11155 0.00000 0.00000 0.00000 0.45627
|
|
151 18F-2 0.00000 0.00000 -0.32841 0.00000 0.00000
|
|
152 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
153 18F-3 0.00000 0.17446 0.00000 -0.31474 0.00000
|
|
154 19G 0 0.09312 0.00000 0.00000 0.00000 -0.01525
|
|
155 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
156 19G-1 0.00000 -0.09592 0.00000 -0.12827 0.00000
|
|
157 19G+2 0.07901 0.00000 0.00000 0.00000 -0.01062
|
|
158 19G-2 0.00000 0.00000 -0.03520 0.00000 0.00000
|
|
159 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
160 19G-3 0.00000 0.03881 0.00000 -0.15631 0.00000
|
|
161 19G+4 0.11105 0.00000 0.00000 0.00000 -0.05882
|
|
162 19G-4 0.00000 0.00000 0.05126 0.00000 0.00000
|
|
163 20G 0 -0.38808 0.00000 0.00000 0.00000 0.14810
|
|
164 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 20G-1 0.00000 0.46098 0.00000 -0.48469 0.00000
|
|
166 20G+2 -0.26300 0.00000 0.00000 0.00000 0.09688
|
|
167 20G-2 0.00000 0.00000 0.38869 0.00000 0.00000
|
|
168 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 20G-3 0.00000 -0.11659 0.00000 0.34024 0.00000
|
|
170 20G+4 -0.17313 0.00000 0.00000 0.00000 -0.03628
|
|
171 20G-4 0.00000 0.00000 0.25620 0.00000 0.00000
|
|
172 21H 0 0.30931 0.00000 0.00000 0.00000 -0.00741
|
|
173 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
174 21H-1 0.00000 -0.03567 0.00000 -0.51774 0.00000
|
|
175 21H+2 0.01633 0.00000 0.00000 0.00000 -0.06462
|
|
176 21H-2 0.00000 0.00000 0.25659 0.00000 0.00000
|
|
177 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
178 21H-3 0.00000 0.20432 0.00000 0.05705 0.00000
|
|
179 21H+4 0.10816 0.00000 0.00000 0.00000 0.00351
|
|
180 21H-4 0.00000 0.00000 -0.01538 0.00000 0.00000
|
|
181 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 21H-5 0.00000 0.24904 0.00000 0.17556 0.00000
|
|
183 3 H 1S -0.18470 -0.01128 0.00000 0.25418 0.08785
|
|
184 2S 0.36764 0.24421 0.00000 -0.96847 -0.18497
|
|
185 3S -0.19805 -1.08227 0.00000 0.86143 -0.92794
|
|
186 4S -0.36551 -0.39370 0.00000 1.39918 0.12551
|
|
187 5S -0.08058 -0.09089 0.00000 -0.04078 0.09168
|
|
188 6PX 0.00000 0.00000 0.02550 0.00000 0.00000
|
|
189 6PY 0.00112 -0.00423 0.00000 -0.06750 0.02646
|
|
190 6PZ -0.00258 -0.02243 0.00000 0.04619 0.02110
|
|
191 7PX 0.00000 0.00000 -0.01119 0.00000 0.00000
|
|
192 7PY -0.04600 -0.13951 0.00000 0.30676 0.05206
|
|
193 7PZ 0.08612 0.04359 0.00000 -0.16096 0.03077
|
|
194 8PX 0.00000 0.00000 0.00187 0.00000 0.00000
|
|
195 8PY 0.30407 0.45774 0.00000 -0.56234 -0.16429
|
|
196 8PZ 0.32151 -0.85130 0.00000 0.18780 -0.50151
|
|
197 9PX 0.00000 0.00000 0.08110 0.00000 0.00000
|
|
198 9PY 0.20345 0.37725 0.00000 -0.76939 -0.53868
|
|
199 9PZ -0.20204 -0.29937 0.00000 0.21162 -0.60404
|
|
200 10D 0 -0.05063 -0.08111 0.00000 -0.24484 0.37117
|
|
201 10D+1 0.00000 0.00000 0.41418 0.00000 0.00000
|
|
202 10D-1 0.13890 -0.06374 0.00000 -0.25131 0.49969
|
|
203 10D+2 -0.12615 0.24959 0.00000 0.02258 -0.62031
|
|
204 10D-2 0.00000 0.00000 0.12323 0.00000 0.00000
|
|
205 11D 0 0.19837 -0.16577 0.00000 0.19569 -0.39111
|
|
206 11D+1 0.00000 0.00000 -0.38734 0.00000 0.00000
|
|
207 11D-1 -0.18668 0.22039 0.00000 0.21027 -0.45734
|
|
208 11D+2 0.17862 -0.24550 0.00000 -0.14159 0.57275
|
|
209 11D-2 0.00000 0.00000 -0.15564 0.00000 0.00000
|
|
210 12D 0 0.24635 -0.03876 0.00000 -0.53340 -0.09178
|
|
211 12D+1 0.00000 0.00000 0.50482 0.00000 0.00000
|
|
212 12D-1 0.17552 0.54648 0.00000 -0.39413 0.52404
|
|
213 12D+2 0.02467 0.06005 0.00000 -0.12757 -0.79259
|
|
214 12D-2 0.00000 0.00000 0.18252 0.00000 0.00000
|
|
215 13F 0 -0.05399 -0.44858 0.00000 0.33605 -0.16689
|
|
216 13F+1 0.00000 0.00000 -0.46609 0.00000 0.00000
|
|
217 13F-1 0.18950 0.04125 0.00000 -0.23107 -0.16832
|
|
218 13F+2 -0.06053 -0.13087 0.00000 -0.14255 0.01706
|
|
219 13F-2 0.00000 0.00000 0.22774 0.00000 0.00000
|
|
220 13F+3 0.00000 0.00000 -0.30791 0.00000 0.00000
|
|
221 13F-3 -0.23972 -0.39633 0.00000 0.37525 -0.20957
|
|
222 14F 0 0.10140 0.31957 0.00000 -0.41523 0.18220
|
|
223 14F+1 0.00000 0.00000 0.47310 0.00000 0.00000
|
|
224 14F-1 -0.23082 0.15714 0.00000 0.26173 0.24864
|
|
225 14F+2 0.13461 0.24499 0.00000 0.07035 -0.02656
|
|
226 14F-2 0.00000 0.00000 -0.21290 0.00000 0.00000
|
|
227 14F+3 0.00000 0.00000 0.21696 0.00000 0.00000
|
|
228 14F-3 0.18612 0.33456 0.00000 -0.16518 0.31185
|
|
229 15G 0 -0.42427 -0.21952 0.00000 -0.29091 0.25816
|
|
230 15G+1 0.00000 0.00000 0.36345 0.00000 0.00000
|
|
231 15G-1 -0.01224 -0.17537 0.00000 0.15208 -0.07313
|
|
232 15G+2 0.04074 0.24439 0.00000 0.18682 0.16216
|
|
233 15G-2 0.00000 0.00000 -0.29261 0.00000 0.00000
|
|
234 15G+3 0.00000 0.00000 0.06878 0.00000 0.00000
|
|
235 15G-3 -0.28745 -0.18513 0.00000 -0.25422 0.12687
|
|
236 15G+4 0.40831 0.26000 0.00000 0.11910 0.20222
|
|
237 15G-4 0.00000 0.00000 0.05348 0.00000 0.00000
|
|
238 4 H 1S -0.18470 0.01128 0.00000 -0.25418 0.08785
|
|
239 2S 0.36764 -0.24421 0.00000 0.96847 -0.18497
|
|
240 3S -0.19805 1.08227 0.00000 -0.86143 -0.92794
|
|
241 4S -0.36551 0.39370 0.00000 -1.39918 0.12551
|
|
242 5S -0.08058 0.09089 0.00000 0.04078 0.09168
|
|
243 6PX 0.00000 0.00000 -0.02550 0.00000 0.00000
|
|
244 6PY -0.00112 -0.00423 0.00000 -0.06750 -0.02646
|
|
245 6PZ -0.00258 0.02243 0.00000 -0.04619 0.02110
|
|
246 7PX 0.00000 0.00000 0.01119 0.00000 0.00000
|
|
247 7PY 0.04600 -0.13951 0.00000 0.30676 -0.05206
|
|
248 7PZ 0.08612 -0.04359 0.00000 0.16096 0.03077
|
|
249 8PX 0.00000 0.00000 -0.00187 0.00000 0.00000
|
|
250 8PY -0.30407 0.45774 0.00000 -0.56234 0.16429
|
|
251 8PZ 0.32151 0.85130 0.00000 -0.18780 -0.50151
|
|
252 9PX 0.00000 0.00000 -0.08110 0.00000 0.00000
|
|
253 9PY -0.20345 0.37725 0.00000 -0.76939 0.53868
|
|
254 9PZ -0.20204 0.29937 0.00000 -0.21162 -0.60404
|
|
255 10D 0 -0.05063 0.08111 0.00000 0.24484 0.37117
|
|
256 10D+1 0.00000 0.00000 -0.41418 0.00000 0.00000
|
|
257 10D-1 -0.13890 -0.06374 0.00000 -0.25131 -0.49969
|
|
258 10D+2 -0.12615 -0.24959 0.00000 -0.02258 -0.62031
|
|
259 10D-2 0.00000 0.00000 0.12323 0.00000 0.00000
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|
260 11D 0 0.19837 0.16577 0.00000 -0.19569 -0.39111
|
|
261 11D+1 0.00000 0.00000 0.38734 0.00000 0.00000
|
|
262 11D-1 0.18668 0.22039 0.00000 0.21027 0.45734
|
|
263 11D+2 0.17862 0.24550 0.00000 0.14159 0.57275
|
|
264 11D-2 0.00000 0.00000 -0.15564 0.00000 0.00000
|
|
265 12D 0 0.24635 0.03876 0.00000 0.53340 -0.09178
|
|
266 12D+1 0.00000 0.00000 -0.50482 0.00000 0.00000
|
|
267 12D-1 -0.17552 0.54648 0.00000 -0.39413 -0.52404
|
|
268 12D+2 0.02467 -0.06005 0.00000 0.12757 -0.79259
|
|
269 12D-2 0.00000 0.00000 0.18252 0.00000 0.00000
|
|
270 13F 0 -0.05399 0.44858 0.00000 -0.33605 -0.16689
|
|
271 13F+1 0.00000 0.00000 0.46609 0.00000 0.00000
|
|
272 13F-1 -0.18950 0.04125 0.00000 -0.23107 0.16832
|
|
273 13F+2 -0.06053 0.13087 0.00000 0.14255 0.01706
|
|
274 13F-2 0.00000 0.00000 0.22774 0.00000 0.00000
|
|
275 13F+3 0.00000 0.00000 0.30791 0.00000 0.00000
|
|
276 13F-3 0.23972 -0.39633 0.00000 0.37525 0.20957
|
|
277 14F 0 0.10140 -0.31957 0.00000 0.41523 0.18220
|
|
278 14F+1 0.00000 0.00000 -0.47310 0.00000 0.00000
|
|
279 14F-1 0.23082 0.15714 0.00000 0.26173 -0.24864
|
|
280 14F+2 0.13461 -0.24499 0.00000 -0.07035 -0.02656
|
|
281 14F-2 0.00000 0.00000 -0.21290 0.00000 0.00000
|
|
282 14F+3 0.00000 0.00000 -0.21696 0.00000 0.00000
|
|
283 14F-3 -0.18612 0.33456 0.00000 -0.16518 -0.31185
|
|
284 15G 0 -0.42427 0.21952 0.00000 0.29091 0.25816
|
|
285 15G+1 0.00000 0.00000 -0.36345 0.00000 0.00000
|
|
286 15G-1 0.01224 -0.17537 0.00000 0.15208 0.07313
|
|
287 15G+2 0.04074 -0.24439 0.00000 -0.18682 0.16216
|
|
288 15G-2 0.00000 0.00000 -0.29261 0.00000 0.00000
|
|
289 15G+3 0.00000 0.00000 -0.06878 0.00000 0.00000
|
|
290 15G-3 0.28745 -0.18513 0.00000 -0.25422 -0.12687
|
|
291 15G+4 0.40831 -0.26000 0.00000 -0.11910 0.20222
|
|
292 15G-4 0.00000 0.00000 0.05348 0.00000 0.00000
|
|
221 222 223 224 225
|
|
(B1)--V (B1)--V (A2)--V (B2)--V (A2)--V
|
|
Eigenvalues -- 13.86573 13.92517 14.01245 14.06021 14.08836
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
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 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.02302 0.03205 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 -0.01640 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX -0.12644 -0.01152 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.16225 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.37575 -0.07141 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 -0.60343 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.91738 0.17531 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 -1.51595 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.10305 -0.05164 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 -0.24208 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 -0.01659 0.00454 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.01646 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00229 0.00000 -0.00620
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.04675 -0.04358 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 -0.09192 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.10677 0.00000 -0.04328
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
33 14D+1 -0.53594 0.16516 0.00000 0.00000 0.00000
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|
34 14D-1 0.00000 0.00000 0.00000 0.89778 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 -0.39243 0.00000 0.13936
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
38 15D+1 -0.56724 -0.01549 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.87860 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 -0.24950 0.00000 0.11126
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
43 16F+1 -0.02208 -0.01128 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.02516 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.01777 0.00000 0.00475
|
|
47 16F+3 0.00169 -0.00276 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 -0.00245 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.23131 -0.05209 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 -0.31820 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.13079 0.00000 -0.00453
|
|
54 17F+3 0.00744 -0.01509 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 -0.02094 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
57 18F+1 0.31649 -0.09530 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 -0.45658 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.37314 0.00000 -0.18977
|
|
61 18F+3 -0.01407 0.05731 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.08206 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
64 19G+1 0.03657 -0.00465 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 -0.05028 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00601 0.00000 0.01611
|
|
68 19G+3 0.00921 -0.00656 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 -0.03111 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
71 19G-4 0.00000 0.00000 -0.00505 0.00000 -0.00314
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
73 20G+1 -0.16728 0.06153 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.18091 0.00000
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|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
76 20G-2 0.00000 0.00000 -0.20953 0.00000 0.07007
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|
77 20G+3 0.00383 -0.02008 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 -0.03706 0.00000
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|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 -0.01798 0.00000 -0.02157
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
82 21H+1 -0.07075 0.01792 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.06328 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 -0.07846 0.00000 -0.09592
|
|
86 21H+3 -0.09231 -0.02686 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.23112 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 -0.26451 0.00000 -0.54447
|
|
90 21H+5 -0.08554 -0.05012 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 -0.01259 0.00000
|
|
92 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
94 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
95 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
96 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
97 6S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
98 7PX 0.00844 -0.02130 0.00000 0.00000 0.00000
|
|
99 7PY 0.00000 0.00000 0.00000 -0.20185 0.00000
|
|
100 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8PX 0.19442 0.02925 0.00000 0.00000 0.00000
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|
102 8PY 0.00000 0.00000 0.00000 0.38641 0.00000
|
|
103 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
104 9PX -0.91408 0.09390 0.00000 0.00000 0.00000
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|
105 9PY 0.00000 0.00000 0.00000 0.25911 0.00000
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|
106 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
107 10PX -0.26586 -0.16608 0.00000 0.00000 0.00000
|
|
108 10PY 0.00000 0.00000 0.00000 0.08487 0.00000
|
|
109 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
110 11PX -0.00302 0.04264 0.00000 0.00000 0.00000
|
|
111 11PY 0.00000 0.00000 0.00000 0.06701 0.00000
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|
112 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
113 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
114 12D+1 0.15992 -0.17809 0.00000 0.00000 0.00000
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|
115 12D-1 0.00000 0.00000 0.00000 0.09000 0.00000
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|
116 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
117 12D-2 0.00000 0.00000 -0.05072 0.00000 -0.12642
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|
118 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
119 13D+1 -0.21138 0.23011 0.00000 0.00000 0.00000
|
|
120 13D-1 0.00000 0.00000 0.00000 -0.53293 0.00000
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|
121 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
122 13D-2 0.00000 0.00000 -0.02630 0.00000 0.14923
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|
123 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
124 14D+1 -0.61463 0.42009 0.00000 0.00000 0.00000
|
|
125 14D-1 0.00000 0.00000 0.00000 2.85643 0.00000
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|
126 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 14D-2 0.00000 0.00000 0.40440 0.00000 -0.43557
|
|
128 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
129 15D+1 -0.31437 0.11368 0.00000 0.00000 0.00000
|
|
130 15D-1 0.00000 0.00000 0.00000 1.16709 0.00000
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|
131 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 15D-2 0.00000 0.00000 0.13351 0.00000 0.20439
|
|
133 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 16F+1 0.19602 -0.05620 0.00000 0.00000 0.00000
|
|
135 16F-1 0.00000 0.00000 0.00000 -0.11650 0.00000
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|
136 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
137 16F-2 0.00000 0.00000 0.02439 0.00000 -0.16739
|
|
138 16F+3 -0.02747 -0.04377 0.00000 0.00000 0.00000
|
|
139 16F-3 0.00000 0.00000 0.00000 -0.20005 0.00000
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|
140 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
141 17F+1 -0.74216 0.02299 0.00000 0.00000 0.00000
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|
142 17F-1 0.00000 0.00000 0.00000 0.69791 0.00000
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|
143 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
144 17F-2 0.00000 0.00000 -0.04137 0.00000 0.09588
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|
145 17F+3 0.08145 -0.04837 0.00000 0.00000 0.00000
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|
146 17F-3 0.00000 0.00000 0.00000 0.29609 0.00000
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|
147 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
148 18F+1 -0.30951 -0.62479 0.00000 0.00000 0.00000
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|
149 18F-1 0.00000 0.00000 0.00000 -0.20297 0.00000
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|
150 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
151 18F-2 0.00000 0.00000 0.15912 0.00000 -0.18311
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|
152 18F+3 -0.04355 -0.39607 0.00000 0.00000 0.00000
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|
153 18F-3 0.00000 0.00000 0.00000 -0.09860 0.00000
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|
154 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
155 19G+1 -0.15975 0.06206 0.00000 0.00000 0.00000
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|
156 19G-1 0.00000 0.00000 0.00000 0.20591 0.00000
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|
157 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
158 19G-2 0.00000 0.00000 -0.24754 0.00000 0.20424
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|
159 19G+3 -0.09374 -0.01089 0.00000 0.00000 0.00000
|
|
160 19G-3 0.00000 0.00000 0.00000 0.09337 0.00000
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|
161 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
162 19G-4 0.00000 0.00000 -0.10087 0.00000 -0.17427
|
|
163 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 20G+1 0.03810 0.19047 0.00000 0.00000 0.00000
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|
165 20G-1 0.00000 0.00000 0.00000 0.23782 0.00000
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|
166 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
167 20G-2 0.00000 0.00000 0.80104 0.00000 -0.21236
|
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168 20G+3 0.06488 -0.02233 0.00000 0.00000 0.00000
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|
169 20G-3 0.00000 0.00000 0.00000 -0.44653 0.00000
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|
170 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
171 20G-4 0.00000 0.00000 0.15625 0.00000 0.08530
|
|
172 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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173 21H+1 -0.31013 -0.03201 0.00000 0.00000 0.00000
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174 21H-1 0.00000 0.00000 0.00000 0.43973 0.00000
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175 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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176 21H-2 0.00000 0.00000 0.31175 0.00000 -0.13493
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177 21H+3 -0.04070 0.02653 0.00000 0.00000 0.00000
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178 21H-3 0.00000 0.00000 0.00000 0.16093 0.00000
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179 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
180 21H-4 0.00000 0.00000 0.03767 0.00000 0.12272
|
|
181 21H+5 -0.29636 -0.03132 0.00000 0.00000 0.00000
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|
182 21H-5 0.00000 0.00000 0.00000 0.05206 0.00000
|
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183 3 H 1S 0.00000 0.00000 0.00000 -0.28497 0.00000
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|
184 2S 0.00000 0.00000 0.00000 0.98626 0.00000
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185 3S 0.00000 0.00000 0.00000 0.66808 0.00000
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186 4S 0.00000 0.00000 0.00000 0.03221 0.00000
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187 5S 0.00000 0.00000 0.00000 -0.09313 0.00000
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188 6PX 0.01409 0.01142 -0.02682 0.00000 -0.09999
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|
189 6PY 0.00000 0.00000 0.00000 0.02513 0.00000
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190 6PZ 0.00000 0.00000 0.00000 -0.05915 0.00000
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191 7PX 0.00284 -0.00080 -0.00766 0.00000 0.01799
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192 7PY 0.00000 0.00000 0.00000 -0.27049 0.00000
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193 7PZ 0.00000 0.00000 0.00000 0.19870 0.00000
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194 8PX 0.05164 -0.03247 -0.15445 0.00000 0.15820
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195 8PY 0.00000 0.00000 0.00000 -0.22598 0.00000
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196 8PZ 0.00000 0.00000 0.00000 -0.18773 0.00000
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197 9PX -0.07328 0.03693 -0.03124 0.00000 -0.18766
|
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198 9PY 0.00000 0.00000 0.00000 0.16647 0.00000
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199 9PZ 0.00000 0.00000 0.00000 -0.43065 0.00000
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200 10D 0 0.00000 0.00000 0.00000 -0.63276 0.00000
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201 10D+1 0.46491 -0.69498 -0.76734 0.00000 -0.35366
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202 10D-1 0.00000 0.00000 0.00000 -0.11523 0.00000
|
|
203 10D+2 0.00000 0.00000 0.00000 0.45347 0.00000
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|
204 10D-2 0.19880 -0.49014 -0.56985 0.00000 0.70620
|
|
205 11D 0 0.00000 0.00000 0.00000 0.51704 0.00000
|
|
206 11D+1 -0.32951 0.70858 0.69186 0.00000 0.29771
|
|
207 11D-1 0.00000 0.00000 0.00000 0.16873 0.00000
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|
208 11D+2 0.00000 0.00000 0.00000 -0.47329 0.00000
|
|
209 11D-2 -0.22335 0.47934 0.63171 0.00000 -0.61752
|
|
210 12D 0 0.00000 0.00000 0.00000 -0.31304 0.00000
|
|
211 12D+1 0.03172 -0.67990 -0.15617 0.00000 -0.06445
|
|
212 12D-1 0.00000 0.00000 0.00000 -0.01663 0.00000
|
|
213 12D+2 0.00000 0.00000 0.00000 0.47383 0.00000
|
|
214 12D-2 0.04391 -0.47862 -0.09855 0.00000 0.21051
|
|
215 13F 0 0.00000 0.00000 0.00000 0.06908 0.00000
|
|
216 13F+1 0.15483 0.28440 -0.16742 0.00000 -0.05741
|
|
217 13F-1 0.00000 0.00000 0.00000 0.39255 0.00000
|
|
218 13F+2 0.00000 0.00000 0.00000 0.22308 0.00000
|
|
219 13F-2 -0.32135 -0.23969 0.16038 0.00000 0.17598
|
|
220 13F+3 0.09623 0.27437 -0.07894 0.00000 0.19298
|
|
221 13F-3 0.00000 0.00000 0.00000 0.10469 0.00000
|
|
222 14F 0 0.00000 0.00000 0.00000 -0.11304 0.00000
|
|
223 14F+1 -0.02176 -0.29243 0.20878 0.00000 0.05155
|
|
224 14F-1 0.00000 0.00000 0.00000 -0.30062 0.00000
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|
225 14F+2 0.00000 0.00000 0.00000 -0.11885 0.00000
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|
226 14F-2 0.26649 0.25420 -0.09927 0.00000 -0.10589
|
|
227 14F+3 -0.15320 -0.32807 0.09838 0.00000 -0.07087
|
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228 14F-3 0.00000 0.00000 0.00000 -0.20406 0.00000
|
|
229 15G 0 0.00000 0.00000 0.00000 -0.17315 0.00000
|
|
230 15G+1 0.41223 0.02741 0.11245 0.00000 0.00189
|
|
231 15G-1 0.00000 0.00000 0.00000 0.11210 0.00000
|
|
232 15G+2 0.00000 0.00000 0.00000 -0.10146 0.00000
|
|
233 15G-2 -0.05573 0.23296 0.01104 0.00000 -0.03294
|
|
234 15G+3 0.23468 0.09733 0.07122 0.00000 0.04217
|
|
235 15G-3 0.00000 0.00000 0.00000 0.06928 0.00000
|
|
236 15G+4 0.00000 0.00000 0.00000 -0.10678 0.00000
|
|
237 15G-4 0.32549 0.24362 0.22850 0.00000 -0.21914
|
|
238 4 H 1S 0.00000 0.00000 0.00000 0.28497 0.00000
|
|
239 2S 0.00000 0.00000 0.00000 -0.98626 0.00000
|
|
240 3S 0.00000 0.00000 0.00000 -0.66808 0.00000
|
|
241 4S 0.00000 0.00000 0.00000 -0.03221 0.00000
|
|
242 5S 0.00000 0.00000 0.00000 0.09313 0.00000
|
|
243 6PX 0.01409 0.01142 0.02682 0.00000 0.09999
|
|
244 6PY 0.00000 0.00000 0.00000 0.02513 0.00000
|
|
245 6PZ 0.00000 0.00000 0.00000 0.05915 0.00000
|
|
246 7PX 0.00284 -0.00080 0.00766 0.00000 -0.01799
|
|
247 7PY 0.00000 0.00000 0.00000 -0.27049 0.00000
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|
248 7PZ 0.00000 0.00000 0.00000 -0.19870 0.00000
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|
249 8PX 0.05164 -0.03247 0.15445 0.00000 -0.15820
|
|
250 8PY 0.00000 0.00000 0.00000 -0.22598 0.00000
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|
251 8PZ 0.00000 0.00000 0.00000 0.18773 0.00000
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|
252 9PX -0.07328 0.03693 0.03124 0.00000 0.18766
|
|
253 9PY 0.00000 0.00000 0.00000 0.16647 0.00000
|
|
254 9PZ 0.00000 0.00000 0.00000 0.43065 0.00000
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|
255 10D 0 0.00000 0.00000 0.00000 0.63276 0.00000
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|
256 10D+1 0.46491 -0.69498 0.76734 0.00000 0.35366
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|
257 10D-1 0.00000 0.00000 0.00000 -0.11523 0.00000
|
|
258 10D+2 0.00000 0.00000 0.00000 -0.45347 0.00000
|
|
259 10D-2 -0.19880 0.49014 -0.56985 0.00000 0.70620
|
|
260 11D 0 0.00000 0.00000 0.00000 -0.51704 0.00000
|
|
261 11D+1 -0.32951 0.70858 -0.69186 0.00000 -0.29771
|
|
262 11D-1 0.00000 0.00000 0.00000 0.16873 0.00000
|
|
263 11D+2 0.00000 0.00000 0.00000 0.47329 0.00000
|
|
264 11D-2 0.22335 -0.47934 0.63171 0.00000 -0.61752
|
|
265 12D 0 0.00000 0.00000 0.00000 0.31304 0.00000
|
|
266 12D+1 0.03172 -0.67990 0.15617 0.00000 0.06445
|
|
267 12D-1 0.00000 0.00000 0.00000 -0.01663 0.00000
|
|
268 12D+2 0.00000 0.00000 0.00000 -0.47383 0.00000
|
|
269 12D-2 -0.04391 0.47862 -0.09855 0.00000 0.21051
|
|
270 13F 0 0.00000 0.00000 0.00000 -0.06908 0.00000
|
|
271 13F+1 0.15483 0.28440 0.16742 0.00000 0.05741
|
|
272 13F-1 0.00000 0.00000 0.00000 0.39255 0.00000
|
|
273 13F+2 0.00000 0.00000 0.00000 -0.22308 0.00000
|
|
274 13F-2 0.32135 0.23969 0.16038 0.00000 0.17598
|
|
275 13F+3 0.09623 0.27437 0.07894 0.00000 -0.19298
|
|
276 13F-3 0.00000 0.00000 0.00000 0.10469 0.00000
|
|
277 14F 0 0.00000 0.00000 0.00000 0.11304 0.00000
|
|
278 14F+1 -0.02176 -0.29243 -0.20878 0.00000 -0.05155
|
|
279 14F-1 0.00000 0.00000 0.00000 -0.30062 0.00000
|
|
280 14F+2 0.00000 0.00000 0.00000 0.11885 0.00000
|
|
281 14F-2 -0.26649 -0.25420 -0.09927 0.00000 -0.10589
|
|
282 14F+3 -0.15320 -0.32807 -0.09838 0.00000 0.07087
|
|
283 14F-3 0.00000 0.00000 0.00000 -0.20406 0.00000
|
|
284 15G 0 0.00000 0.00000 0.00000 0.17315 0.00000
|
|
285 15G+1 0.41223 0.02741 -0.11245 0.00000 -0.00189
|
|
286 15G-1 0.00000 0.00000 0.00000 0.11210 0.00000
|
|
287 15G+2 0.00000 0.00000 0.00000 0.10146 0.00000
|
|
288 15G-2 0.05573 -0.23296 0.01104 0.00000 -0.03294
|
|
289 15G+3 0.23468 0.09733 -0.07122 0.00000 -0.04217
|
|
290 15G-3 0.00000 0.00000 0.00000 0.06928 0.00000
|
|
291 15G+4 0.00000 0.00000 0.00000 0.10678 0.00000
|
|
292 15G-4 -0.32549 -0.24362 0.22850 0.00000 -0.21914
|
|
226 227 228 229 230
|
|
(B2)--V (B1)--V (A2)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 14.13345 14.15933 14.16017 14.22576 14.26873
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00268 0.00000
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|
2 2S 0.00000 0.00000 0.00000 -0.02018 0.00000
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|
3 3S 0.00000 0.00000 0.00000 -0.07479 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.33101 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 -0.98008 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 -1.10512 0.00000
|
|
7 7PX 0.00000 -0.02699 0.00000 0.00000 0.00000
|
|
8 7PY 0.13643 0.00000 0.00000 0.00000 0.02581
|
|
9 7PZ 0.00000 0.00000 0.00000 -0.02554 0.00000
|
|
10 8PX 0.00000 0.03099 0.00000 0.00000 0.00000
|
|
11 8PY -0.03055 0.00000 0.00000 0.00000 0.00326
|
|
12 8PZ 0.00000 0.00000 0.00000 -0.00358 0.00000
|
|
13 9PX 0.00000 0.01807 0.00000 0.00000 0.00000
|
|
14 9PY -0.62339 0.00000 0.00000 0.00000 -0.15697
|
|
15 9PZ 0.00000 0.00000 0.00000 0.39285 0.00000
|
|
16 10PX 0.00000 -0.13474 0.00000 0.00000 0.00000
|
|
17 10PY -2.39532 0.00000 0.00000 0.00000 -0.36579
|
|
18 10PZ 0.00000 0.00000 0.00000 0.82998 0.00000
|
|
19 11PX 0.00000 -0.02476 0.00000 0.00000 0.00000
|
|
20 11PY -0.23764 0.00000 0.00000 0.00000 -0.04830
|
|
21 11PZ 0.00000 0.00000 0.00000 0.10847 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00083 0.00000
|
|
23 12D+1 0.00000 0.00089 0.00000 0.00000 0.00000
|
|
24 12D-1 -0.00416 0.00000 0.00000 0.00000 0.00203
|
|
25 12D+2 0.00000 0.00000 0.00000 -0.01161 0.00000
|
|
26 12D-2 0.00000 0.00000 -0.00173 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 -0.05384 0.00000
|
|
28 13D+1 0.00000 0.01481 0.00000 0.00000 0.00000
|
|
29 13D-1 -0.12454 0.00000 0.00000 0.00000 -0.02397
|
|
30 13D+2 0.00000 0.00000 0.00000 -0.09624 0.00000
|
|
31 13D-2 0.00000 0.00000 0.02118 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 -0.10365 0.00000
|
|
33 14D+1 0.00000 -0.01722 0.00000 0.00000 0.00000
|
|
34 14D-1 0.94417 0.00000 0.00000 0.00000 0.21623
|
|
35 14D+2 0.00000 0.00000 0.00000 0.28421 0.00000
|
|
36 14D-2 0.00000 0.00000 -0.06969 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 -0.08932 0.00000
|
|
38 15D+1 0.00000 0.09699 0.00000 0.00000 0.00000
|
|
39 15D-1 1.15012 0.00000 0.00000 0.00000 0.18403
|
|
40 15D+2 0.00000 0.00000 0.00000 0.19442 0.00000
|
|
41 15D-2 0.00000 0.00000 -0.13149 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 -0.02823 0.00000
|
|
43 16F+1 0.00000 0.01203 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00653 0.00000 0.00000 0.00000 0.00158
|
|
45 16F+2 0.00000 0.00000 0.00000 -0.02436 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00998 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00686 0.00000 0.00000 0.00000
|
|
48 16F-3 0.01487 0.00000 0.00000 0.00000 0.00310
|
|
49 17F 0 0.00000 0.00000 0.00000 0.03222 0.00000
|
|
50 17F+1 0.00000 -0.01881 0.00000 0.00000 0.00000
|
|
51 17F-1 -0.17778 0.00000 0.00000 0.00000 -0.05947
|
|
52 17F+2 0.00000 0.00000 0.00000 -0.03607 0.00000
|
|
53 17F-2 0.00000 0.00000 0.03897 0.00000 0.00000
|
|
54 17F+3 0.00000 -0.00168 0.00000 0.00000 0.00000
|
|
55 17F-3 0.03922 0.00000 0.00000 0.00000 0.00134
|
|
56 18F 0 0.00000 0.00000 0.00000 -0.13404 0.00000
|
|
57 18F+1 0.00000 -0.01167 0.00000 0.00000 0.00000
|
|
58 18F-1 -0.43482 0.00000 0.00000 0.00000 -0.09091
|
|
59 18F+2 0.00000 0.00000 0.00000 -0.22979 0.00000
|
|
60 18F-2 0.00000 0.00000 0.10779 0.00000 0.00000
|
|
61 18F+3 0.00000 0.05709 0.00000 0.00000 0.00000
|
|
62 18F-3 -0.04683 0.00000 0.00000 0.00000 -0.00676
|
|
63 19G 0 0.00000 0.00000 0.00000 0.01984 0.00000
|
|
64 19G+1 0.00000 -0.01477 0.00000 0.00000 0.00000
|
|
65 19G-1 0.01013 0.00000 0.00000 0.00000 -0.00347
|
|
66 19G+2 0.00000 0.00000 0.00000 0.01064 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00137 0.00000 0.00000
|
|
68 19G+3 0.00000 -0.02731 0.00000 0.00000 0.00000
|
|
69 19G-3 0.02022 0.00000 0.00000 0.00000 0.00476
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00338 0.00000
|
|
71 19G-4 0.00000 0.00000 -0.01725 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.06143 0.00000
|
|
73 20G+1 0.00000 0.00572 0.00000 0.00000 0.00000
|
|
74 20G-1 0.06494 0.00000 0.00000 0.00000 0.02975
|
|
75 20G+2 0.00000 0.00000 0.00000 0.07937 0.00000
|
|
76 20G-2 0.00000 0.00000 -0.07859 0.00000 0.00000
|
|
77 20G+3 0.00000 -0.04008 0.00000 0.00000 0.00000
|
|
78 20G-3 -0.00902 0.00000 0.00000 0.00000 0.00031
|
|
79 20G+4 0.00000 0.00000 0.00000 0.01403 0.00000
|
|
80 20G-4 0.00000 0.00000 -0.01434 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.01557 0.00000
|
|
82 21H+1 0.00000 0.06003 0.00000 0.00000 0.00000
|
|
83 21H-1 -0.18570 0.00000 0.00000 0.00000 -0.01662
|
|
84 21H+2 0.00000 0.00000 0.00000 -0.01254 0.00000
|
|
85 21H-2 0.00000 0.00000 -0.03803 0.00000 0.00000
|
|
86 21H+3 0.00000 0.13044 0.00000 0.00000 0.00000
|
|
87 21H-3 -0.25046 0.00000 0.00000 0.00000 -0.06138
|
|
88 21H+4 0.00000 0.00000 0.00000 0.48658 0.00000
|
|
89 21H-4 0.00000 0.00000 0.24648 0.00000 0.00000
|
|
90 21H+5 0.00000 -0.23052 0.00000 0.00000 0.00000
|
|
91 21H-5 -0.13906 0.00000 0.00000 0.00000 0.98470
|
|
92 2 C 1S 0.00000 0.00000 0.00000 -0.02484 0.00000
|
|
93 2S 0.00000 0.00000 0.00000 0.03805 0.00000
|
|
94 3S 0.00000 0.00000 0.00000 0.22424 0.00000
|
|
95 4S 0.00000 0.00000 0.00000 0.80114 0.00000
|
|
96 5S 0.00000 0.00000 0.00000 -2.31671 0.00000
|
|
97 6S 0.00000 0.00000 0.00000 0.32538 0.00000
|
|
98 7PX 0.00000 -0.14788 0.00000 0.00000 0.00000
|
|
99 7PY -0.17901 0.00000 0.00000 0.00000 -0.02619
|
|
100 7PZ 0.00000 0.00000 0.00000 0.03777 0.00000
|
|
101 8PX 0.00000 0.72332 0.00000 0.00000 0.00000
|
|
102 8PY 0.71898 0.00000 0.00000 0.00000 0.14701
|
|
103 8PZ 0.00000 0.00000 0.00000 -0.46459 0.00000
|
|
104 9PX 0.00000 -0.78677 0.00000 0.00000 0.00000
|
|
105 9PY 0.64634 0.00000 0.00000 0.00000 -0.25170
|
|
106 9PZ 0.00000 0.00000 0.00000 2.46837 0.00000
|
|
107 10PX 0.00000 0.35421 0.00000 0.00000 0.00000
|
|
108 10PY 0.59393 0.00000 0.00000 0.00000 -0.20545
|
|
109 10PZ 0.00000 0.00000 0.00000 1.51385 0.00000
|
|
110 11PX 0.00000 0.02445 0.00000 0.00000 0.00000
|
|
111 11PY 0.05050 0.00000 0.00000 0.00000 0.02430
|
|
112 11PZ 0.00000 0.00000 0.00000 -0.00252 0.00000
|
|
113 12D 0 0.00000 0.00000 0.00000 -0.03911 0.00000
|
|
114 12D+1 0.00000 -0.09977 0.00000 0.00000 0.00000
|
|
115 12D-1 0.28397 0.00000 0.00000 0.00000 -0.00769
|
|
116 12D+2 0.00000 0.00000 0.00000 0.05142 0.00000
|
|
117 12D-2 0.00000 0.00000 0.10572 0.00000 0.00000
|
|
118 13D 0 0.00000 0.00000 0.00000 -0.38222 0.00000
|
|
119 13D+1 0.00000 -0.15879 0.00000 0.00000 0.00000
|
|
120 13D-1 -0.65697 0.00000 0.00000 0.00000 -0.05406
|
|
121 13D+2 0.00000 0.00000 0.00000 -0.39436 0.00000
|
|
122 13D-2 0.00000 0.00000 0.26910 0.00000 0.00000
|
|
123 14D 0 0.00000 0.00000 0.00000 1.66740 0.00000
|
|
124 14D+1 0.00000 0.68059 0.00000 0.00000 0.00000
|
|
125 14D-1 3.25220 0.00000 0.00000 0.00000 0.77626
|
|
126 14D+2 0.00000 0.00000 0.00000 1.65066 0.00000
|
|
127 14D-2 0.00000 0.00000 -0.82881 0.00000 0.00000
|
|
128 15D 0 0.00000 0.00000 0.00000 -0.13293 0.00000
|
|
129 15D+1 0.00000 -0.08454 0.00000 0.00000 0.00000
|
|
130 15D-1 1.29929 0.00000 0.00000 0.00000 0.30905
|
|
131 15D+2 0.00000 0.00000 0.00000 0.11329 0.00000
|
|
132 15D-2 0.00000 0.00000 0.23616 0.00000 0.00000
|
|
133 16F 0 0.00000 0.00000 0.00000 0.11942 0.00000
|
|
134 16F+1 0.00000 0.04208 0.00000 0.00000 0.00000
|
|
135 16F-1 -0.05217 0.00000 0.00000 0.00000 -0.01830
|
|
136 16F+2 0.00000 0.00000 0.00000 0.17688 0.00000
|
|
137 16F-2 0.00000 0.00000 -0.48282 0.00000 0.00000
|
|
138 16F+3 0.00000 -0.46261 0.00000 0.00000 0.00000
|
|
139 16F-3 -0.20482 0.00000 0.00000 0.00000 -0.03565
|
|
140 17F 0 0.00000 0.00000 0.00000 -0.23143 0.00000
|
|
141 17F+1 0.00000 -0.11030 0.00000 0.00000 0.00000
|
|
142 17F-1 0.24587 0.00000 0.00000 0.00000 0.11589
|
|
143 17F+2 0.00000 0.00000 0.00000 -0.48161 0.00000
|
|
144 17F-2 0.00000 0.00000 0.88014 0.00000 0.00000
|
|
145 17F+3 0.00000 0.86739 0.00000 0.00000 0.00000
|
|
146 17F-3 0.31397 0.00000 0.00000 0.00000 0.05313
|
|
147 18F 0 0.00000 0.00000 0.00000 -0.76060 0.00000
|
|
148 18F+1 0.00000 0.04830 0.00000 0.00000 0.00000
|
|
149 18F-1 0.91176 0.00000 0.00000 0.00000 0.05928
|
|
150 18F+2 0.00000 0.00000 0.00000 -0.87606 0.00000
|
|
151 18F-2 0.00000 0.00000 0.29014 0.00000 0.00000
|
|
152 18F+3 0.00000 0.21438 0.00000 0.00000 0.00000
|
|
153 18F-3 0.20487 0.00000 0.00000 0.00000 0.04127
|
|
154 19G 0 0.00000 0.00000 0.00000 0.03889 0.00000
|
|
155 19G+1 0.00000 0.00310 0.00000 0.00000 0.00000
|
|
156 19G-1 -0.16419 0.00000 0.00000 0.00000 -0.02229
|
|
157 19G+2 0.00000 0.00000 0.00000 0.03476 0.00000
|
|
158 19G-2 0.00000 0.00000 -0.06566 0.00000 0.00000
|
|
159 19G+3 0.00000 -0.06996 0.00000 0.00000 0.00000
|
|
160 19G-3 0.09357 0.00000 0.00000 0.00000 0.04060
|
|
161 19G+4 0.00000 0.00000 0.00000 0.07697 0.00000
|
|
162 19G-4 0.00000 0.00000 0.01707 0.00000 0.00000
|
|
163 20G 0 0.00000 0.00000 0.00000 -0.18410 0.00000
|
|
164 20G+1 0.00000 -0.19323 0.00000 0.00000 0.00000
|
|
165 20G-1 0.56119 0.00000 0.00000 0.00000 0.10635
|
|
166 20G+2 0.00000 0.00000 0.00000 -0.60284 0.00000
|
|
167 20G-2 0.00000 0.00000 -0.07615 0.00000 0.00000
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|
168 20G+3 0.00000 -0.76866 0.00000 0.00000 0.00000
|
|
169 20G-3 -0.22850 0.00000 0.00000 0.00000 -0.03123
|
|
170 20G+4 0.00000 0.00000 0.00000 -0.26391 0.00000
|
|
171 20G-4 0.00000 0.00000 0.54634 0.00000 0.00000
|
|
172 21H 0 0.00000 0.00000 0.00000 0.21258 0.00000
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|
173 21H+1 0.00000 0.12846 0.00000 0.00000 0.00000
|
|
174 21H-1 0.33054 0.00000 0.00000 0.00000 0.08804
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175 21H+2 0.00000 0.00000 0.00000 0.14481 0.00000
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176 21H-2 0.00000 0.00000 0.06649 0.00000 0.00000
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|
177 21H+3 0.00000 0.22229 0.00000 0.00000 0.00000
|
|
178 21H-3 -0.09635 0.00000 0.00000 0.00000 -0.02011
|
|
179 21H+4 0.00000 0.00000 0.00000 0.10851 0.00000
|
|
180 21H-4 0.00000 0.00000 -0.33178 0.00000 0.00000
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|
181 21H+5 0.00000 -0.20295 0.00000 0.00000 0.00000
|
|
182 21H-5 -0.16423 0.00000 0.00000 0.00000 -0.02909
|
|
183 3 H 1S -0.13591 0.00000 0.00000 -0.18336 0.00653
|
|
184 2S 0.53743 0.00000 0.00000 0.27693 -0.00164
|
|
185 3S 0.96434 0.00000 0.00000 2.60735 0.56654
|
|
186 4S -0.23753 0.00000 0.00000 -0.06112 0.16422
|
|
187 5S -0.04408 0.00000 0.00000 -0.01895 -0.02126
|
|
188 6PX 0.00000 0.14004 0.10000 0.00000 0.00000
|
|
189 6PY 0.09389 0.00000 0.00000 0.06615 0.02378
|
|
190 6PZ 0.03946 0.00000 0.00000 0.03385 0.00149
|
|
191 7PX 0.00000 0.00451 0.00218 0.00000 0.00000
|
|
192 7PY -0.22904 0.00000 0.00000 -0.05944 -0.02952
|
|
193 7PZ 0.11691 0.00000 0.00000 0.06645 0.01570
|
|
194 8PX 0.00000 0.91303 0.82313 0.00000 0.00000
|
|
195 8PY -0.18342 0.00000 0.00000 -0.40162 -0.19124
|
|
196 8PZ 0.05076 0.00000 0.00000 1.19924 0.08047
|
|
197 9PX 0.00000 -0.36958 -0.36096 0.00000 0.00000
|
|
198 9PY 0.16194 0.00000 0.00000 -0.11560 -0.05481
|
|
199 9PZ -0.61891 0.00000 0.00000 -0.47100 -0.05853
|
|
200 10D 0 -0.21675 0.00000 0.00000 -0.45423 -0.02678
|
|
201 10D+1 0.00000 -0.22062 -0.37449 0.00000 0.00000
|
|
202 10D-1 -0.19508 0.00000 0.00000 0.28196 0.01080
|
|
203 10D+2 0.52745 0.00000 0.00000 0.19214 0.09177
|
|
204 10D-2 0.00000 0.34876 0.27940 0.00000 0.00000
|
|
205 11D 0 0.32776 0.00000 0.00000 0.79787 0.04107
|
|
206 11D+1 0.00000 0.51100 0.64176 0.00000 0.00000
|
|
207 11D-1 0.13589 0.00000 0.00000 -0.50600 -0.03387
|
|
208 11D+2 -0.46492 0.00000 0.00000 -0.11517 -0.09666
|
|
209 11D-2 0.00000 -0.82305 -0.69569 0.00000 0.00000
|
|
210 12D 0 -0.52233 0.00000 0.00000 -0.46312 -0.08345
|
|
211 12D+1 0.00000 -0.15865 -0.23941 0.00000 0.00000
|
|
212 12D-1 0.44076 0.00000 0.00000 0.16824 0.04734
|
|
213 12D+2 0.18484 0.00000 0.00000 0.22671 0.03970
|
|
214 12D-2 0.00000 0.32673 0.29944 0.00000 0.00000
|
|
215 13F 0 0.09867 0.00000 0.00000 0.24529 0.01187
|
|
216 13F+1 0.00000 0.07695 0.02690 0.00000 0.00000
|
|
217 13F-1 -0.46433 0.00000 0.00000 -0.38640 -0.04901
|
|
218 13F+2 -0.12174 0.00000 0.00000 -0.00265 -0.01923
|
|
219 13F-2 0.00000 -0.41313 -0.38973 0.00000 0.00000
|
|
220 13F+3 0.00000 -0.45306 -0.45089 0.00000 0.00000
|
|
221 13F-3 -0.28068 0.00000 0.00000 -0.02352 -0.01536
|
|
222 14F 0 0.00042 0.00000 0.00000 -0.18873 -0.00659
|
|
223 14F+1 0.00000 -0.07580 0.01816 0.00000 0.00000
|
|
224 14F-1 0.49840 0.00000 0.00000 0.31523 0.05507
|
|
225 14F+2 0.19634 0.00000 0.00000 0.08967 0.02641
|
|
226 14F-2 0.00000 0.22062 0.25719 0.00000 0.00000
|
|
227 14F+3 0.00000 0.29887 0.28768 0.00000 0.00000
|
|
228 14F-3 0.14827 0.00000 0.00000 -0.05508 -0.02181
|
|
229 15G 0 0.20685 0.00000 0.00000 0.06027 0.03612
|
|
230 15G+1 0.00000 -0.03984 0.12779 0.00000 0.00000
|
|
231 15G-1 0.19086 0.00000 0.00000 0.22396 0.03870
|
|
232 15G+2 0.07389 0.00000 0.00000 0.32694 0.00244
|
|
233 15G-2 0.00000 0.16375 0.14146 0.00000 0.00000
|
|
234 15G+3 0.00000 0.30487 0.37529 0.00000 0.00000
|
|
235 15G-3 0.06927 0.00000 0.00000 -0.12999 -0.01412
|
|
236 15G+4 -0.11784 0.00000 0.00000 0.02856 -0.07487
|
|
237 15G-4 0.00000 -0.30256 -0.20880 0.00000 0.00000
|
|
238 4 H 1S 0.13591 0.00000 0.00000 -0.18336 -0.00653
|
|
239 2S -0.53743 0.00000 0.00000 0.27693 0.00164
|
|
240 3S -0.96434 0.00000 0.00000 2.60735 -0.56654
|
|
241 4S 0.23753 0.00000 0.00000 -0.06112 -0.16422
|
|
242 5S 0.04408 0.00000 0.00000 -0.01895 0.02126
|
|
243 6PX 0.00000 0.14004 -0.10000 0.00000 0.00000
|
|
244 6PY 0.09389 0.00000 0.00000 -0.06615 0.02378
|
|
245 6PZ -0.03946 0.00000 0.00000 0.03385 -0.00149
|
|
246 7PX 0.00000 0.00451 -0.00218 0.00000 0.00000
|
|
247 7PY -0.22904 0.00000 0.00000 0.05944 -0.02952
|
|
248 7PZ -0.11691 0.00000 0.00000 0.06645 -0.01570
|
|
249 8PX 0.00000 0.91303 -0.82313 0.00000 0.00000
|
|
250 8PY -0.18342 0.00000 0.00000 0.40162 -0.19124
|
|
251 8PZ -0.05076 0.00000 0.00000 1.19924 -0.08047
|
|
252 9PX 0.00000 -0.36958 0.36096 0.00000 0.00000
|
|
253 9PY 0.16194 0.00000 0.00000 0.11560 -0.05481
|
|
254 9PZ 0.61891 0.00000 0.00000 -0.47100 0.05853
|
|
255 10D 0 0.21675 0.00000 0.00000 -0.45423 0.02678
|
|
256 10D+1 0.00000 -0.22062 0.37449 0.00000 0.00000
|
|
257 10D-1 -0.19508 0.00000 0.00000 -0.28196 0.01080
|
|
258 10D+2 -0.52745 0.00000 0.00000 0.19214 -0.09177
|
|
259 10D-2 0.00000 -0.34876 0.27940 0.00000 0.00000
|
|
260 11D 0 -0.32776 0.00000 0.00000 0.79787 -0.04107
|
|
261 11D+1 0.00000 0.51100 -0.64176 0.00000 0.00000
|
|
262 11D-1 0.13589 0.00000 0.00000 0.50600 -0.03387
|
|
263 11D+2 0.46492 0.00000 0.00000 -0.11517 0.09666
|
|
264 11D-2 0.00000 0.82305 -0.69569 0.00000 0.00000
|
|
265 12D 0 0.52233 0.00000 0.00000 -0.46312 0.08345
|
|
266 12D+1 0.00000 -0.15865 0.23941 0.00000 0.00000
|
|
267 12D-1 0.44076 0.00000 0.00000 -0.16824 0.04734
|
|
268 12D+2 -0.18484 0.00000 0.00000 0.22671 -0.03970
|
|
269 12D-2 0.00000 -0.32673 0.29944 0.00000 0.00000
|
|
270 13F 0 -0.09867 0.00000 0.00000 0.24529 -0.01187
|
|
271 13F+1 0.00000 0.07695 -0.02690 0.00000 0.00000
|
|
272 13F-1 -0.46433 0.00000 0.00000 0.38640 -0.04901
|
|
273 13F+2 0.12174 0.00000 0.00000 -0.00265 0.01923
|
|
274 13F-2 0.00000 0.41313 -0.38973 0.00000 0.00000
|
|
275 13F+3 0.00000 -0.45306 0.45089 0.00000 0.00000
|
|
276 13F-3 -0.28068 0.00000 0.00000 0.02352 -0.01536
|
|
277 14F 0 -0.00042 0.00000 0.00000 -0.18873 0.00659
|
|
278 14F+1 0.00000 -0.07580 -0.01816 0.00000 0.00000
|
|
279 14F-1 0.49840 0.00000 0.00000 -0.31523 0.05507
|
|
280 14F+2 -0.19634 0.00000 0.00000 0.08967 -0.02641
|
|
281 14F-2 0.00000 -0.22062 0.25719 0.00000 0.00000
|
|
282 14F+3 0.00000 0.29887 -0.28768 0.00000 0.00000
|
|
283 14F-3 0.14827 0.00000 0.00000 0.05508 -0.02181
|
|
284 15G 0 -0.20685 0.00000 0.00000 0.06027 -0.03612
|
|
285 15G+1 0.00000 -0.03984 -0.12779 0.00000 0.00000
|
|
286 15G-1 0.19086 0.00000 0.00000 -0.22396 0.03870
|
|
287 15G+2 -0.07389 0.00000 0.00000 0.32694 -0.00244
|
|
288 15G-2 0.00000 -0.16375 0.14146 0.00000 0.00000
|
|
289 15G+3 0.00000 0.30487 -0.37529 0.00000 0.00000
|
|
290 15G-3 0.06927 0.00000 0.00000 0.12999 -0.01412
|
|
291 15G+4 0.11784 0.00000 0.00000 0.02856 0.07487
|
|
292 15G-4 0.00000 0.30256 -0.20880 0.00000 0.00000
|
|
231 232 233 234 235
|
|
(B1)--V (A1)--V (B1)--V (A1)--V (A1)--V
|
|
Eigenvalues -- 14.27327 14.30727 14.42242 14.43281 14.50831
|
|
1 1 O 1S 0.00000 -0.00313 0.00000 -0.01413 -0.03009
|
|
2 2S 0.00000 0.02878 0.00000 0.21877 0.35654
|
|
3 3S 0.00000 0.11612 0.00000 0.97515 1.36244
|
|
4 4S 0.00000 -0.02667 0.00000 -1.19239 -0.53096
|
|
5 5S 0.00000 -0.76194 0.00000 -5.12850 -3.86078
|
|
6 6S 0.00000 -0.81563 0.00000 -2.73539 -1.75469
|
|
7 7PX -0.01496 0.00000 0.07182 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 -0.06137 0.00000 -0.05855 -0.14462
|
|
10 8PX 0.00077 0.00000 -0.01342 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00281 0.00000 -0.23762 -0.58792
|
|
13 9PX 0.07211 0.00000 -0.31731 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.51311 0.00000 2.72948 2.90158
|
|
16 10PX 0.04460 0.00000 -0.06865 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 1.00984 0.00000 2.14750 2.03228
|
|
19 11PX 0.00654 0.00000 -0.03762 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.08206 0.00000 0.27285 0.12667
|
|
22 12D 0 0.00000 -0.00636 0.00000 -0.01932 -0.10572
|
|
23 12D+1 -0.00233 0.00000 0.01159 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 -0.00252 0.00000 0.01578 0.00604
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.05059 0.00000 0.02159 0.20858
|
|
28 13D+1 0.00980 0.00000 -0.02721 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 -0.01449 0.00000 0.06995 0.01081
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 -0.37100 0.00000 -1.09318 -1.95500
|
|
33 14D+1 -0.08796 0.00000 0.36429 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.01337 0.00000 -0.20368 -0.00835
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 -0.32310 0.00000 -0.36728 -0.47812
|
|
38 15D+1 -0.01096 0.00000 -0.00332 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.16257 0.00000 -0.08153 0.05827
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00573 0.00000 0.00904 -0.03609
|
|
43 16F+1 0.00283 0.00000 -0.00442 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 -0.00343 0.00000 0.02758 0.00573
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00179 0.00000 0.00360 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.06408 0.00000 0.19024 0.71409
|
|
50 17F+1 0.03343 0.00000 -0.16227 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.01699 0.00000 -0.02419 -0.01926
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 -0.00943 0.00000 0.00758 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.09646 0.00000 0.13087 0.35868
|
|
57 18F+1 0.02425 0.00000 -0.06815 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 -0.07259 0.00000 0.18933 -0.00750
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.03681 0.00000 -0.07859 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00425 0.00000 -0.01937 0.13729
|
|
64 19G+1 -0.00068 0.00000 -0.01545 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 -0.00486 0.00000 -0.05821 -0.01481
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 -0.01281 0.00000 0.01691 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.02107 0.00000 -0.00986 -0.00032
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 -0.03331 0.00000 -0.05095 -0.34061
|
|
73 20G+1 -0.02147 0.00000 0.08608 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00948 0.00000 -0.04083 0.00288
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 -0.02158 0.00000 0.05135 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.01584 0.00000 -0.01040 -0.00158
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.04759 0.00000 0.18145 -0.27541
|
|
82 21H+1 0.01722 0.00000 -0.00640 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.10829 0.00000 0.28401 0.03023
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.03502 0.00000 0.11882 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 -0.55968 0.00000 0.45599 0.18763
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.95075 0.00000 0.16562 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 2 C 1S 0.00000 0.00996 0.00000 -0.00596 0.10588
|
|
93 2S 0.00000 -0.18017 0.00000 -0.16165 -0.51985
|
|
94 3S 0.00000 -0.87378 0.00000 -0.84080 -3.26903
|
|
95 4S 0.00000 1.57188 0.00000 0.74776 4.90673
|
|
96 5S 0.00000 1.90786 0.00000 5.68164 4.88057
|
|
97 6S 0.00000 0.96706 0.00000 1.53932 0.47876
|
|
98 7PX -0.04295 0.00000 0.01679 0.00000 0.00000
|
|
99 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 7PZ 0.00000 0.10542 0.00000 0.29678 -0.61163
|
|
101 8PX 0.22598 0.00000 -0.13357 0.00000 0.00000
|
|
102 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8PZ 0.00000 -0.30628 0.00000 -1.92528 1.26495
|
|
104 9PX -0.45944 0.00000 1.04655 0.00000 0.00000
|
|
105 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9PZ 0.00000 1.80403 0.00000 6.51637 2.00296
|
|
107 10PX 0.10524 0.00000 -0.33408 0.00000 0.00000
|
|
108 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10PZ 0.00000 -0.33873 0.00000 1.62099 0.60143
|
|
110 11PX -0.00820 0.00000 0.09675 0.00000 0.00000
|
|
111 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 11PZ 0.00000 -0.04180 0.00000 -0.08209 0.07224
|
|
113 12D 0 0.00000 -0.00952 0.00000 -0.04682 -0.95094
|
|
114 12D+1 0.00388 0.00000 -0.19729 0.00000 0.00000
|
|
115 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 12D+2 0.00000 0.26931 0.00000 0.07876 0.44469
|
|
117 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 13D 0 0.00000 -0.05918 0.00000 0.29830 1.87318
|
|
119 13D+1 -0.07882 0.00000 0.21698 0.00000 0.00000
|
|
120 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 13D+2 0.00000 -0.53272 0.00000 -0.11273 -0.66134
|
|
122 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 14D 0 0.00000 0.78342 0.00000 1.83555 0.48003
|
|
124 14D+1 0.27954 0.00000 -0.36106 0.00000 0.00000
|
|
125 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 14D+2 0.00000 0.88612 0.00000 0.44353 -0.79175
|
|
127 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 15D 0 0.00000 -0.17342 0.00000 0.89580 0.17927
|
|
129 15D+1 -0.06063 0.00000 0.14159 0.00000 0.00000
|
|
130 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 15D+2 0.00000 -0.22237 0.00000 0.08143 -0.26303
|
|
132 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 16F 0 0.00000 0.14945 0.00000 -0.08464 0.13523
|
|
134 16F+1 0.04412 0.00000 -0.12073 0.00000 0.00000
|
|
135 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 16F+2 0.00000 0.32161 0.00000 0.44802 -0.07600
|
|
137 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 16F+3 -0.14528 0.00000 0.13325 0.00000 0.00000
|
|
139 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 17F 0 0.00000 0.08743 0.00000 1.18611 1.41181
|
|
141 17F+1 -0.20510 0.00000 0.53896 0.00000 0.00000
|
|
142 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 17F+2 0.00000 -0.52539 0.00000 -0.62548 0.46302
|
|
144 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 17F+3 0.22784 0.00000 -0.17379 0.00000 0.00000
|
|
146 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
147 18F 0 0.00000 -0.64212 0.00000 0.67285 0.23227
|
|
148 18F+1 -0.06665 0.00000 0.09894 0.00000 0.00000
|
|
149 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 18F+2 0.00000 -0.64673 0.00000 -0.20156 0.05902
|
|
151 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 18F+3 0.02557 0.00000 0.05608 0.00000 0.00000
|
|
153 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
154 19G 0 0.00000 -0.08523 0.00000 -0.02819 0.39984
|
|
155 19G+1 0.00345 0.00000 -0.00955 0.00000 0.00000
|
|
156 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 19G+2 0.00000 -0.02039 0.00000 -0.03532 0.13499
|
|
158 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 19G+3 0.03737 0.00000 -0.36641 0.00000 0.00000
|
|
160 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 19G+4 0.00000 -0.04422 0.00000 -0.00794 0.04473
|
|
162 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
163 20G 0 0.00000 0.38523 0.00000 1.11163 0.05046
|
|
164 20G+1 -0.04322 0.00000 0.14114 0.00000 0.00000
|
|
165 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 20G+2 0.00000 0.15272 0.00000 0.91164 -0.00953
|
|
167 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 20G+3 -0.26259 0.00000 0.30781 0.00000 0.00000
|
|
169 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 20G+4 0.00000 -0.38027 0.00000 0.01203 -0.07060
|
|
171 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
172 21H 0 0.00000 0.02246 0.00000 -0.10231 -0.03627
|
|
173 21H+1 -0.01354 0.00000 0.16808 0.00000 0.00000
|
|
174 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
175 21H+2 0.00000 0.06639 0.00000 -0.27036 -0.15355
|
|
176 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
177 21H+3 0.06336 0.00000 0.07052 0.00000 0.00000
|
|
178 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
179 21H+4 0.00000 0.18617 0.00000 0.10257 0.10925
|
|
180 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
181 21H+5 -0.04871 0.00000 -0.22091 0.00000 0.00000
|
|
182 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
183 3 H 1S 0.00000 -0.49569 0.00000 -0.22511 0.30303
|
|
184 2S 0.00000 1.48040 0.00000 0.94609 -0.31278
|
|
185 3S 0.00000 -0.01856 0.00000 0.34850 -1.57372
|
|
186 4S 0.00000 -1.29555 0.00000 -0.86759 -0.38037
|
|
187 5S 0.00000 -0.05796 0.00000 -0.11739 0.05477
|
|
188 6PX 0.01461 0.00000 0.17937 0.00000 0.00000
|
|
189 6PY 0.00000 0.02450 0.00000 0.02630 0.08564
|
|
190 6PZ 0.00000 -0.03064 0.00000 -0.15894 -0.07938
|
|
191 7PX 0.00103 0.00000 -0.01986 0.00000 0.00000
|
|
192 7PY 0.00000 -0.28819 0.00000 -0.27681 -0.07107
|
|
193 7PZ 0.00000 0.18206 0.00000 0.16243 0.06636
|
|
194 8PX 0.31677 0.00000 -0.37980 0.00000 0.00000
|
|
195 8PY 0.00000 0.18246 0.00000 -0.64436 0.90104
|
|
196 8PZ 0.00000 0.05686 0.00000 -0.70407 -0.91023
|
|
197 9PX -0.09710 0.00000 0.06628 0.00000 0.00000
|
|
198 9PY 0.00000 0.54516 0.00000 0.65344 -0.04075
|
|
199 9PZ 0.00000 -0.52907 0.00000 -0.08411 -0.15576
|
|
200 10D 0 0.00000 -0.19775 0.00000 0.12569 -0.22354
|
|
201 10D+1 -0.06435 0.00000 0.33455 0.00000 0.00000
|
|
202 10D-1 0.00000 0.12432 0.00000 0.31712 -0.29846
|
|
203 10D+2 0.00000 0.20922 0.00000 0.31244 -0.09740
|
|
204 10D-2 0.22023 0.00000 -0.83066 0.00000 0.00000
|
|
205 11D 0 0.00000 0.28881 0.00000 -0.52402 0.16390
|
|
206 11D+1 0.14225 0.00000 -0.27514 0.00000 0.00000
|
|
207 11D-1 0.00000 -0.07944 0.00000 -0.09182 0.62390
|
|
208 11D+2 0.00000 -0.15960 0.00000 -0.50132 0.18784
|
|
209 11D-2 -0.33388 0.00000 0.73990 0.00000 0.00000
|
|
210 12D 0 0.00000 -0.25416 0.00000 0.09435 -0.13865
|
|
211 12D+1 -0.08384 0.00000 0.07966 0.00000 0.00000
|
|
212 12D-1 0.00000 0.12240 0.00000 0.31088 0.07944
|
|
213 12D+2 0.00000 0.19858 0.00000 0.17719 -0.11677
|
|
214 12D-2 0.03457 0.00000 0.02469 0.00000 0.00000
|
|
215 13F 0 0.00000 0.25699 0.00000 0.01400 -0.03070
|
|
216 13F+1 0.06254 0.00000 -0.05219 0.00000 0.00000
|
|
217 13F-1 0.00000 -0.11437 0.00000 0.35960 0.14929
|
|
218 13F+2 0.00000 0.30263 0.00000 0.16510 0.06123
|
|
219 13F-2 -0.09057 0.00000 -0.26659 0.00000 0.00000
|
|
220 13F+3 -0.02053 0.00000 -0.34127 0.00000 0.00000
|
|
221 13F-3 0.00000 -0.15485 0.00000 0.01095 -0.01127
|
|
222 14F 0 0.00000 -0.15580 0.00000 0.08516 0.12225
|
|
223 14F+1 -0.08237 0.00000 0.13522 0.00000 0.00000
|
|
224 14F-1 0.00000 0.13442 0.00000 -0.14672 -0.00228
|
|
225 14F+2 0.00000 -0.25680 0.00000 -0.05582 -0.00044
|
|
226 14F-2 0.07318 0.00000 0.15614 0.00000 0.00000
|
|
227 14F+3 -0.03264 0.00000 0.31282 0.00000 0.00000
|
|
228 14F-3 0.00000 0.13890 0.00000 0.02343 0.12681
|
|
229 15G 0 0.00000 0.08714 0.00000 0.08000 0.00633
|
|
230 15G+1 -0.00609 0.00000 0.08664 0.00000 0.00000
|
|
231 15G-1 0.00000 0.08475 0.00000 -0.30699 0.09081
|
|
232 15G+2 0.00000 -0.03575 0.00000 -0.15247 -0.03144
|
|
233 15G-2 0.10656 0.00000 -0.12622 0.00000 0.00000
|
|
234 15G+3 0.12188 0.00000 -0.12293 0.00000 0.00000
|
|
235 15G-3 0.00000 0.27721 0.00000 0.04375 0.21541
|
|
236 15G+4 0.00000 0.18167 0.00000 0.03843 0.17116
|
|
237 15G-4 -0.00179 0.00000 -0.06844 0.00000 0.00000
|
|
238 4 H 1S 0.00000 -0.49569 0.00000 -0.22511 0.30303
|
|
239 2S 0.00000 1.48040 0.00000 0.94609 -0.31278
|
|
240 3S 0.00000 -0.01856 0.00000 0.34850 -1.57372
|
|
241 4S 0.00000 -1.29555 0.00000 -0.86759 -0.38037
|
|
242 5S 0.00000 -0.05796 0.00000 -0.11739 0.05477
|
|
243 6PX 0.01461 0.00000 0.17937 0.00000 0.00000
|
|
244 6PY 0.00000 -0.02450 0.00000 -0.02630 -0.08564
|
|
245 6PZ 0.00000 -0.03064 0.00000 -0.15894 -0.07938
|
|
246 7PX 0.00103 0.00000 -0.01986 0.00000 0.00000
|
|
247 7PY 0.00000 0.28819 0.00000 0.27681 0.07107
|
|
248 7PZ 0.00000 0.18206 0.00000 0.16243 0.06636
|
|
249 8PX 0.31677 0.00000 -0.37980 0.00000 0.00000
|
|
250 8PY 0.00000 -0.18246 0.00000 0.64436 -0.90104
|
|
251 8PZ 0.00000 0.05686 0.00000 -0.70407 -0.91023
|
|
252 9PX -0.09710 0.00000 0.06628 0.00000 0.00000
|
|
253 9PY 0.00000 -0.54516 0.00000 -0.65344 0.04075
|
|
254 9PZ 0.00000 -0.52907 0.00000 -0.08411 -0.15576
|
|
255 10D 0 0.00000 -0.19775 0.00000 0.12569 -0.22354
|
|
256 10D+1 -0.06435 0.00000 0.33455 0.00000 0.00000
|
|
257 10D-1 0.00000 -0.12432 0.00000 -0.31712 0.29846
|
|
258 10D+2 0.00000 0.20922 0.00000 0.31244 -0.09740
|
|
259 10D-2 -0.22023 0.00000 0.83066 0.00000 0.00000
|
|
260 11D 0 0.00000 0.28881 0.00000 -0.52402 0.16390
|
|
261 11D+1 0.14225 0.00000 -0.27514 0.00000 0.00000
|
|
262 11D-1 0.00000 0.07944 0.00000 0.09182 -0.62390
|
|
263 11D+2 0.00000 -0.15960 0.00000 -0.50132 0.18784
|
|
264 11D-2 0.33388 0.00000 -0.73990 0.00000 0.00000
|
|
265 12D 0 0.00000 -0.25416 0.00000 0.09435 -0.13865
|
|
266 12D+1 -0.08384 0.00000 0.07966 0.00000 0.00000
|
|
267 12D-1 0.00000 -0.12240 0.00000 -0.31088 -0.07944
|
|
268 12D+2 0.00000 0.19858 0.00000 0.17719 -0.11677
|
|
269 12D-2 -0.03457 0.00000 -0.02469 0.00000 0.00000
|
|
270 13F 0 0.00000 0.25699 0.00000 0.01400 -0.03070
|
|
271 13F+1 0.06254 0.00000 -0.05219 0.00000 0.00000
|
|
272 13F-1 0.00000 0.11437 0.00000 -0.35960 -0.14929
|
|
273 13F+2 0.00000 0.30263 0.00000 0.16510 0.06123
|
|
274 13F-2 0.09057 0.00000 0.26659 0.00000 0.00000
|
|
275 13F+3 -0.02053 0.00000 -0.34127 0.00000 0.00000
|
|
276 13F-3 0.00000 0.15485 0.00000 -0.01095 0.01127
|
|
277 14F 0 0.00000 -0.15580 0.00000 0.08516 0.12225
|
|
278 14F+1 -0.08237 0.00000 0.13522 0.00000 0.00000
|
|
279 14F-1 0.00000 -0.13442 0.00000 0.14672 0.00228
|
|
280 14F+2 0.00000 -0.25680 0.00000 -0.05582 -0.00044
|
|
281 14F-2 -0.07318 0.00000 -0.15614 0.00000 0.00000
|
|
282 14F+3 -0.03264 0.00000 0.31282 0.00000 0.00000
|
|
283 14F-3 0.00000 -0.13890 0.00000 -0.02343 -0.12681
|
|
284 15G 0 0.00000 0.08714 0.00000 0.08000 0.00633
|
|
285 15G+1 -0.00609 0.00000 0.08664 0.00000 0.00000
|
|
286 15G-1 0.00000 -0.08475 0.00000 0.30699 -0.09081
|
|
287 15G+2 0.00000 -0.03575 0.00000 -0.15247 -0.03144
|
|
288 15G-2 -0.10656 0.00000 0.12622 0.00000 0.00000
|
|
289 15G+3 0.12188 0.00000 -0.12293 0.00000 0.00000
|
|
290 15G-3 0.00000 -0.27721 0.00000 -0.04375 -0.21541
|
|
291 15G+4 0.00000 0.18167 0.00000 0.03843 0.17116
|
|
292 15G-4 0.00179 0.00000 0.06844 0.00000 0.00000
|
|
236 237 238 239 240
|
|
(B2)--V (B1)--V (A2)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 14.55674 14.63279 14.63716 14.74729 14.87173
|
|
1 1 O 1S 0.00000 0.00000 0.00000 -0.02439 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.42803 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 1.91117 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -1.72067 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 -10.97989 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 -5.30813 0.00000
|
|
7 7PX 0.00000 -0.00502 0.00000 0.00000 0.00000
|
|
8 7PY 0.28827 0.00000 0.00000 0.00000 0.00983
|
|
9 7PZ 0.00000 0.00000 0.00000 -0.06389 0.00000
|
|
10 8PX 0.00000 0.03597 0.00000 0.00000 0.00000
|
|
11 8PY -0.08722 0.00000 0.00000 0.00000 0.07022
|
|
12 8PZ 0.00000 0.00000 0.00000 -0.69367 0.00000
|
|
13 9PX 0.00000 -0.17762 0.00000 0.00000 0.00000
|
|
14 9PY -1.18555 0.00000 0.00000 0.00000 0.03363
|
|
15 9PZ 0.00000 0.00000 0.00000 5.85120 0.00000
|
|
16 10PX 0.00000 -0.08454 0.00000 0.00000 0.00000
|
|
17 10PY -0.31458 0.00000 0.00000 0.00000 -1.04695
|
|
18 10PZ 0.00000 0.00000 0.00000 4.18857 0.00000
|
|
19 11PX 0.00000 0.00331 0.00000 0.00000 0.00000
|
|
20 11PY -0.00168 0.00000 0.00000 0.00000 0.00701
|
|
21 11PZ 0.00000 0.00000 0.00000 0.48625 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 -0.06665 0.00000
|
|
23 12D+1 0.00000 0.00625 0.00000 0.00000 0.00000
|
|
24 12D-1 0.04829 0.00000 0.00000 0.00000 0.02572
|
|
25 12D+2 0.00000 0.00000 0.00000 0.01008 0.00000
|
|
26 12D-2 0.00000 0.00000 -0.00241 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 -0.09689 0.00000
|
|
28 13D+1 0.00000 -0.00123 0.00000 0.00000 0.00000
|
|
29 13D-1 -0.16383 0.00000 0.00000 0.00000 -0.09751
|
|
30 13D+2 0.00000 0.00000 0.00000 -0.00590 0.00000
|
|
31 13D-2 0.00000 0.00000 0.01418 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 -2.20010 0.00000
|
|
33 14D+1 0.00000 0.14125 0.00000 0.00000 0.00000
|
|
34 14D-1 1.42351 0.00000 0.00000 0.00000 0.36863
|
|
35 14D+2 0.00000 0.00000 0.00000 0.08162 0.00000
|
|
36 14D-2 0.00000 0.00000 -0.08246 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 -0.55521 0.00000
|
|
38 15D+1 0.00000 0.05311 0.00000 0.00000 0.00000
|
|
39 15D-1 0.08240 0.00000 0.00000 0.00000 0.45265
|
|
40 15D+2 0.00000 0.00000 0.00000 -0.11939 0.00000
|
|
41 15D-2 0.00000 0.00000 0.07113 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 -0.09167 0.00000
|
|
43 16F+1 0.00000 0.01313 0.00000 0.00000 0.00000
|
|
44 16F-1 -0.03359 0.00000 0.00000 0.00000 -0.01521
|
|
45 16F+2 0.00000 0.00000 0.00000 -0.00042 0.00000
|
|
46 16F-2 0.00000 0.00000 0.01467 0.00000 0.00000
|
|
47 16F+3 0.00000 -0.00255 0.00000 0.00000 0.00000
|
|
48 16F-3 -0.00780 0.00000 0.00000 0.00000 0.00494
|
|
49 17F 0 0.00000 0.00000 0.00000 0.56541 0.00000
|
|
50 17F+1 0.00000 -0.06116 0.00000 0.00000 0.00000
|
|
51 17F-1 -0.49848 0.00000 0.00000 0.00000 -0.24641
|
|
52 17F+2 0.00000 0.00000 0.00000 -0.08717 0.00000
|
|
53 17F-2 0.00000 0.00000 0.04785 0.00000 0.00000
|
|
54 17F+3 0.00000 -0.02400 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00981 0.00000 0.00000 0.00000 0.01174
|
|
56 18F 0 0.00000 0.00000 0.00000 0.01298 0.00000
|
|
57 18F+1 0.00000 -0.02980 0.00000 0.00000 0.00000
|
|
58 18F-1 -0.35808 0.00000 0.00000 0.00000 -0.24018
|
|
59 18F+2 0.00000 0.00000 0.00000 0.08795 0.00000
|
|
60 18F-2 0.00000 0.00000 -0.03301 0.00000 0.00000
|
|
61 18F+3 0.00000 0.06463 0.00000 0.00000 0.00000
|
|
62 18F-3 -0.07094 0.00000 0.00000 0.00000 -0.02367
|
|
63 19G 0 0.00000 0.00000 0.00000 0.07690 0.00000
|
|
64 19G+1 0.00000 -0.02393 0.00000 0.00000 0.00000
|
|
65 19G-1 -0.05875 0.00000 0.00000 0.00000 -0.05530
|
|
66 19G+2 0.00000 0.00000 0.00000 -0.04921 0.00000
|
|
67 19G-2 0.00000 0.00000 0.02234 0.00000 0.00000
|
|
68 19G+3 0.00000 -0.05454 0.00000 0.00000 0.00000
|
|
69 19G-3 0.03559 0.00000 0.00000 0.00000 0.02001
|
|
70 19G+4 0.00000 0.00000 0.00000 0.01651 0.00000
|
|
71 19G-4 0.00000 0.00000 -0.02594 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 -0.06495 0.00000
|
|
73 20G+1 0.00000 0.01852 0.00000 0.00000 0.00000
|
|
74 20G-1 0.27812 0.00000 0.00000 0.00000 0.22384
|
|
75 20G+2 0.00000 0.00000 0.00000 0.01078 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00186 0.00000 0.00000
|
|
77 20G+3 0.00000 -0.05732 0.00000 0.00000 0.00000
|
|
78 20G-3 0.04603 0.00000 0.00000 0.00000 0.01151
|
|
79 20G+4 0.00000 0.00000 0.00000 0.02762 0.00000
|
|
80 20G-4 0.00000 0.00000 -0.03676 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 -0.00014 0.00000
|
|
82 21H+1 0.00000 0.06922 0.00000 0.00000 0.00000
|
|
83 21H-1 0.08311 0.00000 0.00000 0.00000 0.09655
|
|
84 21H+2 0.00000 0.00000 0.00000 0.08486 0.00000
|
|
85 21H-2 0.00000 0.00000 -0.13486 0.00000 0.00000
|
|
86 21H+3 0.00000 0.71865 0.00000 0.00000 0.00000
|
|
87 21H-3 0.01395 0.00000 0.00000 0.00000 -0.02156
|
|
88 21H+4 0.00000 0.00000 0.00000 -0.40664 0.00000
|
|
89 21H-4 0.00000 0.00000 0.75116 0.00000 0.00000
|
|
90 21H+5 0.00000 -0.06792 0.00000 0.00000 0.00000
|
|
91 21H-5 -0.05797 0.00000 0.00000 0.00000 0.04337
|
|
92 2 C 1S 0.00000 0.00000 0.00000 -0.01904 0.00000
|
|
93 2S 0.00000 0.00000 0.00000 -0.02675 0.00000
|
|
94 3S 0.00000 0.00000 0.00000 -0.23362 0.00000
|
|
95 4S 0.00000 0.00000 0.00000 0.58842 0.00000
|
|
96 5S 0.00000 0.00000 0.00000 -0.43202 0.00000
|
|
97 6S 0.00000 0.00000 0.00000 0.43804 0.00000
|
|
98 7PX 0.00000 0.04213 0.00000 0.00000 0.00000
|
|
99 7PY 0.24248 0.00000 0.00000 0.00000 -0.04194
|
|
100 7PZ 0.00000 0.00000 0.00000 -0.03278 0.00000
|
|
101 8PX 0.00000 -0.33456 0.00000 0.00000 0.00000
|
|
102 8PY -0.50227 0.00000 0.00000 0.00000 -0.68345
|
|
103 8PZ 0.00000 0.00000 0.00000 -2.66668 0.00000
|
|
104 9PX 0.00000 1.14675 0.00000 0.00000 0.00000
|
|
105 9PY -0.68194 0.00000 0.00000 0.00000 5.77142
|
|
106 9PZ 0.00000 0.00000 0.00000 14.71666 0.00000
|
|
107 10PX 0.00000 0.02306 0.00000 0.00000 0.00000
|
|
108 10PY -2.67479 0.00000 0.00000 0.00000 3.43495
|
|
109 10PZ 0.00000 0.00000 0.00000 6.35705 0.00000
|
|
110 11PX 0.00000 0.01187 0.00000 0.00000 0.00000
|
|
111 11PY -0.00803 0.00000 0.00000 0.00000 -0.18893
|
|
112 11PZ 0.00000 0.00000 0.00000 0.08505 0.00000
|
|
113 12D 0 0.00000 0.00000 0.00000 -0.58003 0.00000
|
|
114 12D+1 0.00000 -0.10144 0.00000 0.00000 0.00000
|
|
115 12D-1 -0.68575 0.00000 0.00000 0.00000 -0.04306
|
|
116 12D+2 0.00000 0.00000 0.00000 -0.17252 0.00000
|
|
117 12D-2 0.00000 0.00000 -0.12018 0.00000 0.00000
|
|
118 13D 0 0.00000 0.00000 0.00000 0.61725 0.00000
|
|
119 13D+1 0.00000 0.12167 0.00000 0.00000 0.00000
|
|
120 13D-1 0.84068 0.00000 0.00000 0.00000 0.41604
|
|
121 13D+2 0.00000 0.00000 0.00000 -0.00455 0.00000
|
|
122 13D-2 0.00000 0.00000 -0.05104 0.00000 0.00000
|
|
123 14D 0 0.00000 0.00000 0.00000 5.64384 0.00000
|
|
124 14D+1 0.00000 -0.05790 0.00000 0.00000 0.00000
|
|
125 14D-1 1.55272 0.00000 0.00000 0.00000 -4.35514
|
|
126 14D+2 0.00000 0.00000 0.00000 3.18599 0.00000
|
|
127 14D-2 0.00000 0.00000 0.36777 0.00000 0.00000
|
|
128 15D 0 0.00000 0.00000 0.00000 1.59018 0.00000
|
|
129 15D+1 0.00000 -0.02197 0.00000 0.00000 0.00000
|
|
130 15D-1 0.99301 0.00000 0.00000 0.00000 -0.66436
|
|
131 15D+2 0.00000 0.00000 0.00000 0.93166 0.00000
|
|
132 15D-2 0.00000 0.00000 0.08226 0.00000 0.00000
|
|
133 16F 0 0.00000 0.00000 0.00000 -0.26898 0.00000
|
|
134 16F+1 0.00000 -0.03452 0.00000 0.00000 0.00000
|
|
135 16F-1 -0.36033 0.00000 0.00000 0.00000 -0.83131
|
|
136 16F+2 0.00000 0.00000 0.00000 0.23015 0.00000
|
|
137 16F-2 0.00000 0.00000 0.12739 0.00000 0.00000
|
|
138 16F+3 0.00000 0.26800 0.00000 0.00000 0.00000
|
|
139 16F-3 0.14005 0.00000 0.00000 0.00000 -0.22842
|
|
140 17F 0 0.00000 0.00000 0.00000 2.03687 0.00000
|
|
141 17F+1 0.00000 -0.18522 0.00000 0.00000 0.00000
|
|
142 17F-1 1.50819 0.00000 0.00000 0.00000 2.40958
|
|
143 17F+2 0.00000 0.00000 0.00000 -0.92372 0.00000
|
|
144 17F-2 0.00000 0.00000 -0.44003 0.00000 0.00000
|
|
145 17F+3 0.00000 -0.96490 0.00000 0.00000 0.00000
|
|
146 17F-3 -0.07571 0.00000 0.00000 0.00000 0.43945
|
|
147 18F 0 0.00000 0.00000 0.00000 1.10477 0.00000
|
|
148 18F+1 0.00000 0.00525 0.00000 0.00000 0.00000
|
|
149 18F-1 -0.46028 0.00000 0.00000 0.00000 1.44197
|
|
150 18F+2 0.00000 0.00000 0.00000 -0.68371 0.00000
|
|
151 18F-2 0.00000 0.00000 -0.29946 0.00000 0.00000
|
|
152 18F+3 0.00000 -0.19750 0.00000 0.00000 0.00000
|
|
153 18F-3 -0.04249 0.00000 0.00000 0.00000 -0.11718
|
|
154 19G 0 0.00000 0.00000 0.00000 0.42411 0.00000
|
|
155 19G+1 0.00000 0.09203 0.00000 0.00000 0.00000
|
|
156 19G-1 0.09620 0.00000 0.00000 0.00000 0.47403
|
|
157 19G+2 0.00000 0.00000 0.00000 0.14364 0.00000
|
|
158 19G-2 0.00000 0.00000 -0.00540 0.00000 0.00000
|
|
159 19G+3 0.00000 -0.10472 0.00000 0.00000 0.00000
|
|
160 19G-3 -0.01798 0.00000 0.00000 0.00000 -0.04922
|
|
161 19G+4 0.00000 0.00000 0.00000 0.12989 0.00000
|
|
162 19G-4 0.00000 0.00000 -0.18538 0.00000 0.00000
|
|
163 20G 0 0.00000 0.00000 0.00000 0.79131 0.00000
|
|
164 20G+1 0.00000 0.24953 0.00000 0.00000 0.00000
|
|
165 20G-1 1.18042 0.00000 0.00000 0.00000 -0.99286
|
|
166 20G+2 0.00000 0.00000 0.00000 -0.01910 0.00000
|
|
167 20G-2 0.00000 0.00000 0.37261 0.00000 0.00000
|
|
168 20G+3 0.00000 0.24348 0.00000 0.00000 0.00000
|
|
169 20G-3 0.55332 0.00000 0.00000 0.00000 -0.03494
|
|
170 20G+4 0.00000 0.00000 0.00000 -0.28061 0.00000
|
|
171 20G-4 0.00000 0.00000 -0.01448 0.00000 0.00000
|
|
172 21H 0 0.00000 0.00000 0.00000 0.24371 0.00000
|
|
173 21H+1 0.00000 0.06953 0.00000 0.00000 0.00000
|
|
174 21H-1 0.18413 0.00000 0.00000 0.00000 0.04395
|
|
175 21H+2 0.00000 0.00000 0.00000 -0.16390 0.00000
|
|
176 21H-2 0.00000 0.00000 0.02470 0.00000 0.00000
|
|
177 21H+3 0.00000 0.00060 0.00000 0.00000 0.00000
|
|
178 21H-3 -0.23279 0.00000 0.00000 0.00000 -0.05725
|
|
179 21H+4 0.00000 0.00000 0.00000 -0.23550 0.00000
|
|
180 21H-4 0.00000 0.00000 0.45614 0.00000 0.00000
|
|
181 21H+5 0.00000 0.30532 0.00000 0.00000 0.00000
|
|
182 21H-5 0.09196 0.00000 0.00000 0.00000 -0.23480
|
|
183 3 H 1S 0.52582 0.00000 0.00000 0.02128 0.04721
|
|
184 2S -1.91678 0.00000 0.00000 -0.64056 0.54460
|
|
185 3S 3.10979 0.00000 0.00000 6.37725 -5.72506
|
|
186 4S 2.25776 0.00000 0.00000 2.37425 -1.97492
|
|
187 5S -0.05659 0.00000 0.00000 -0.08016 0.17561
|
|
188 6PX 0.00000 -0.01954 -0.18675 0.00000 0.00000
|
|
189 6PY -0.00704 0.00000 0.00000 0.01854 0.00565
|
|
190 6PZ -0.05729 0.00000 0.00000 -0.01873 0.04878
|
|
191 7PX 0.00000 0.01614 0.03259 0.00000 0.00000
|
|
192 7PY 0.35071 0.00000 0.00000 0.19133 -0.22208
|
|
193 7PZ -0.22541 0.00000 0.00000 -0.10784 0.00453
|
|
194 8PX 0.00000 -0.61270 -0.42409 0.00000 0.00000
|
|
195 8PY -1.21023 0.00000 0.00000 -2.74393 3.49199
|
|
196 8PZ 0.47740 0.00000 0.00000 1.62128 0.29103
|
|
197 9PX 0.00000 -0.05118 -0.03809 0.00000 0.00000
|
|
198 9PY -0.97762 0.00000 0.00000 -0.85778 0.77259
|
|
199 9PZ 0.43191 0.00000 0.00000 0.54911 -0.51007
|
|
200 10D 0 -0.38618 0.00000 0.00000 -0.11852 -0.58299
|
|
201 10D+1 0.00000 0.40918 -0.36368 0.00000 0.00000
|
|
202 10D-1 0.03365 0.00000 0.00000 0.21971 0.15031
|
|
203 10D+2 0.06851 0.00000 0.00000 0.36803 -0.52957
|
|
204 10D-2 0.00000 0.04785 0.27657 0.00000 0.00000
|
|
205 11D 0 0.40142 0.00000 0.00000 0.00453 1.14819
|
|
206 11D+1 0.00000 -0.59992 0.17208 0.00000 0.00000
|
|
207 11D-1 -0.16026 0.00000 0.00000 -0.48021 -0.25386
|
|
208 11D+2 -0.20084 0.00000 0.00000 -0.64860 1.09279
|
|
209 11D-2 0.00000 0.13742 0.04957 0.00000 0.00000
|
|
210 12D 0 -0.09226 0.00000 0.00000 0.05044 0.19825
|
|
211 12D+1 0.00000 -0.14610 0.04649 0.00000 0.00000
|
|
212 12D-1 -0.14069 0.00000 0.00000 0.08400 0.12722
|
|
213 12D+2 -0.13198 0.00000 0.00000 -0.16789 0.13870
|
|
214 12D-2 0.00000 0.08189 0.13523 0.00000 0.00000
|
|
215 13F 0 -0.22883 0.00000 0.00000 -0.24383 0.10807
|
|
216 13F+1 0.00000 0.01472 -0.16111 0.00000 0.00000
|
|
217 13F-1 0.00305 0.00000 0.00000 0.07140 -0.09413
|
|
218 13F+2 -0.20765 0.00000 0.00000 -0.21116 -0.01803
|
|
219 13F-2 0.00000 0.01036 0.32577 0.00000 0.00000
|
|
220 13F+3 0.00000 0.10144 0.22769 0.00000 0.00000
|
|
221 13F-3 0.14407 0.00000 0.00000 0.07296 -0.20272
|
|
222 14F 0 0.30953 0.00000 0.00000 0.34320 -0.03190
|
|
223 14F+1 0.00000 -0.25361 0.19906 0.00000 0.00000
|
|
224 14F-1 -0.08371 0.00000 0.00000 0.09187 -0.20116
|
|
225 14F+2 0.14023 0.00000 0.00000 0.33070 -0.05612
|
|
226 14F-2 0.00000 0.21511 -0.20214 0.00000 0.00000
|
|
227 14F+3 0.00000 -0.13573 -0.05019 0.00000 0.00000
|
|
228 14F-3 -0.18404 0.00000 0.00000 -0.02022 0.18705
|
|
229 15G 0 0.26059 0.00000 0.00000 0.24039 0.15654
|
|
230 15G+1 0.00000 -0.23999 0.06171 0.00000 0.00000
|
|
231 15G-1 -0.17262 0.00000 0.00000 -0.15120 0.14358
|
|
232 15G+2 0.11527 0.00000 0.00000 0.24002 0.15357
|
|
233 15G-2 0.00000 0.35473 -0.05574 0.00000 0.00000
|
|
234 15G+3 0.00000 -0.00942 -0.06434 0.00000 0.00000
|
|
235 15G-3 -0.20296 0.00000 0.00000 -0.31148 0.19387
|
|
236 15G+4 -0.28657 0.00000 0.00000 -0.08543 0.40906
|
|
237 15G-4 0.00000 0.23539 0.02607 0.00000 0.00000
|
|
238 4 H 1S -0.52582 0.00000 0.00000 0.02128 -0.04721
|
|
239 2S 1.91678 0.00000 0.00000 -0.64056 -0.54460
|
|
240 3S -3.10979 0.00000 0.00000 6.37725 5.72506
|
|
241 4S -2.25776 0.00000 0.00000 2.37425 1.97492
|
|
242 5S 0.05659 0.00000 0.00000 -0.08016 -0.17561
|
|
243 6PX 0.00000 -0.01954 0.18675 0.00000 0.00000
|
|
244 6PY -0.00704 0.00000 0.00000 -0.01854 0.00565
|
|
245 6PZ 0.05729 0.00000 0.00000 -0.01873 -0.04878
|
|
246 7PX 0.00000 0.01614 -0.03259 0.00000 0.00000
|
|
247 7PY 0.35071 0.00000 0.00000 -0.19133 -0.22208
|
|
248 7PZ 0.22541 0.00000 0.00000 -0.10784 -0.00453
|
|
249 8PX 0.00000 -0.61270 0.42409 0.00000 0.00000
|
|
250 8PY -1.21023 0.00000 0.00000 2.74393 3.49199
|
|
251 8PZ -0.47740 0.00000 0.00000 1.62128 -0.29103
|
|
252 9PX 0.00000 -0.05118 0.03809 0.00000 0.00000
|
|
253 9PY -0.97762 0.00000 0.00000 0.85778 0.77259
|
|
254 9PZ -0.43191 0.00000 0.00000 0.54911 0.51007
|
|
255 10D 0 0.38618 0.00000 0.00000 -0.11852 0.58299
|
|
256 10D+1 0.00000 0.40918 0.36368 0.00000 0.00000
|
|
257 10D-1 0.03365 0.00000 0.00000 -0.21971 0.15031
|
|
258 10D+2 -0.06851 0.00000 0.00000 0.36803 0.52957
|
|
259 10D-2 0.00000 -0.04785 0.27657 0.00000 0.00000
|
|
260 11D 0 -0.40142 0.00000 0.00000 0.00453 -1.14819
|
|
261 11D+1 0.00000 -0.59992 -0.17208 0.00000 0.00000
|
|
262 11D-1 -0.16026 0.00000 0.00000 0.48021 -0.25386
|
|
263 11D+2 0.20084 0.00000 0.00000 -0.64860 -1.09279
|
|
264 11D-2 0.00000 -0.13742 0.04957 0.00000 0.00000
|
|
265 12D 0 0.09226 0.00000 0.00000 0.05044 -0.19825
|
|
266 12D+1 0.00000 -0.14610 -0.04649 0.00000 0.00000
|
|
267 12D-1 -0.14069 0.00000 0.00000 -0.08400 0.12722
|
|
268 12D+2 0.13198 0.00000 0.00000 -0.16789 -0.13870
|
|
269 12D-2 0.00000 -0.08189 0.13523 0.00000 0.00000
|
|
270 13F 0 0.22883 0.00000 0.00000 -0.24383 -0.10807
|
|
271 13F+1 0.00000 0.01472 0.16111 0.00000 0.00000
|
|
272 13F-1 0.00305 0.00000 0.00000 -0.07140 -0.09413
|
|
273 13F+2 0.20765 0.00000 0.00000 -0.21116 0.01803
|
|
274 13F-2 0.00000 -0.01036 0.32577 0.00000 0.00000
|
|
275 13F+3 0.00000 0.10144 -0.22769 0.00000 0.00000
|
|
276 13F-3 0.14407 0.00000 0.00000 -0.07296 -0.20272
|
|
277 14F 0 -0.30953 0.00000 0.00000 0.34320 0.03190
|
|
278 14F+1 0.00000 -0.25361 -0.19906 0.00000 0.00000
|
|
279 14F-1 -0.08371 0.00000 0.00000 -0.09187 -0.20116
|
|
280 14F+2 -0.14023 0.00000 0.00000 0.33070 0.05612
|
|
281 14F-2 0.00000 -0.21511 -0.20214 0.00000 0.00000
|
|
282 14F+3 0.00000 -0.13573 0.05019 0.00000 0.00000
|
|
283 14F-3 -0.18404 0.00000 0.00000 0.02022 0.18705
|
|
284 15G 0 -0.26059 0.00000 0.00000 0.24039 -0.15654
|
|
285 15G+1 0.00000 -0.23999 -0.06171 0.00000 0.00000
|
|
286 15G-1 -0.17262 0.00000 0.00000 0.15120 0.14358
|
|
287 15G+2 -0.11527 0.00000 0.00000 0.24002 -0.15357
|
|
288 15G-2 0.00000 -0.35473 -0.05574 0.00000 0.00000
|
|
289 15G+3 0.00000 -0.00942 0.06434 0.00000 0.00000
|
|
290 15G-3 -0.20296 0.00000 0.00000 0.31148 0.19387
|
|
291 15G+4 0.28657 0.00000 0.00000 -0.08543 -0.40906
|
|
292 15G-4 0.00000 -0.23539 0.02607 0.00000 0.00000
|
|
241 242 243 244 245
|
|
(B2)--V (A1)--V (B2)--V (A2)--V (A1)--V
|
|
Eigenvalues -- 15.01107 15.17294 15.34348 15.43523 15.63301
|
|
1 1 O 1S 0.00000 -0.00655 0.00000 0.00000 -0.00539
|
|
2 2S 0.00000 0.10171 0.00000 0.00000 0.17864
|
|
3 3S 0.00000 0.42189 0.00000 0.00000 0.94125
|
|
4 4S 0.00000 -0.26582 0.00000 0.00000 -1.53753
|
|
5 5S 0.00000 -2.89487 0.00000 0.00000 -6.03897
|
|
6 6S 0.00000 -1.97158 0.00000 0.00000 -2.17242
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.24329 0.00000 0.07605 0.00000 0.00000
|
|
9 7PZ 0.00000 -0.07476 0.00000 0.00000 0.23916
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY -0.20686 0.00000 -0.05624 0.00000 0.00000
|
|
12 8PZ 0.00000 -0.14284 0.00000 0.00000 -0.62390
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY -0.56796 0.00000 -0.44306 0.00000 0.00000
|
|
15 9PZ 0.00000 1.47439 0.00000 0.00000 3.74684
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY -0.77858 0.00000 0.31149 0.00000 0.00000
|
|
18 10PZ 0.00000 1.84467 0.00000 0.00000 1.95650
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.09664 0.00000 -0.00024 0.00000 0.00000
|
|
21 11PZ 0.00000 0.28707 0.00000 0.00000 0.14912
|
|
22 12D 0 0.00000 -0.03270 0.00000 0.00000 -0.01001
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.01204 0.00000 0.01014 0.00000 0.00000
|
|
25 12D+2 0.00000 -0.00250 0.00000 0.00000 0.00949
|
|
26 12D-2 0.00000 0.00000 0.00000 -0.01938 0.00000
|
|
27 13D 0 0.00000 0.03925 0.00000 0.00000 -0.05087
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 -0.08878 0.00000 -0.00476 0.00000 0.00000
|
|
30 13D+2 0.00000 -0.01023 0.00000 0.00000 0.11719
|
|
31 13D-2 0.00000 0.00000 0.00000 -0.05637 0.00000
|
|
32 14D 0 0.00000 -0.66809 0.00000 0.00000 -1.34073
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.80834 0.00000 0.34284 0.00000 0.00000
|
|
35 14D+2 0.00000 0.02770 0.00000 0.00000 -0.54011
|
|
36 14D-2 0.00000 0.00000 0.00000 0.12449 0.00000
|
|
37 15D 0 0.00000 -0.42796 0.00000 0.00000 -0.29074
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.40439 0.00000 -0.07143 0.00000 0.00000
|
|
40 15D+2 0.00000 0.23263 0.00000 0.00000 -0.16996
|
|
41 15D-2 0.00000 0.00000 0.00000 0.12214 0.00000
|
|
42 16F 0 0.00000 -0.02989 0.00000 0.00000 -0.01859
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 -0.02838 0.00000 -0.01136 0.00000 0.00000
|
|
45 16F+2 0.00000 0.01541 0.00000 0.00000 0.07839
|
|
46 16F-2 0.00000 0.00000 0.00000 -0.05280 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 -0.00721 0.00000 -0.06018 0.00000 0.00000
|
|
49 17F 0 0.00000 0.16389 0.00000 0.00000 0.30092
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 -0.18497 0.00000 -0.04576 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00278 0.00000 0.00000 0.16257
|
|
53 17F-2 0.00000 0.00000 0.00000 0.05497 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 -0.02070 0.00000 -0.03323 0.00000 0.00000
|
|
56 18F 0 0.00000 0.03206 0.00000 0.00000 0.09665
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 -0.32888 0.00000 -0.07538 0.00000 0.00000
|
|
59 18F+2 0.00000 -0.16166 0.00000 0.00000 0.41108
|
|
60 18F-2 0.00000 0.00000 0.00000 -0.20676 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.06595 0.00000 -0.05230 0.00000 0.00000
|
|
63 19G 0 0.00000 0.05098 0.00000 0.00000 0.06291
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.01225 0.00000 0.01213 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00661 0.00000 0.00000 -0.00341
|
|
67 19G-2 0.00000 0.00000 0.00000 0.09524 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 -0.03021 0.00000 0.06795 0.00000 0.00000
|
|
70 19G+4 0.00000 -0.00089 0.00000 0.00000 -0.01680
|
|
71 19G-4 0.00000 0.00000 0.00000 0.01812 0.00000
|
|
72 20G 0 0.00000 -0.01838 0.00000 0.00000 -0.04015
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.13709 0.00000 -0.00129 0.00000 0.00000
|
|
75 20G+2 0.00000 0.05376 0.00000 0.00000 -0.23346
|
|
76 20G-2 0.00000 0.00000 0.00000 0.09769 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 -0.05192 0.00000 0.17796 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00186 0.00000 0.00000 -0.01131
|
|
80 20G-4 0.00000 0.00000 0.00000 0.01287 0.00000
|
|
81 21H 0 0.00000 -0.00109 0.00000 0.00000 -0.28152
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 -0.17314 0.00000 -0.06843 0.00000 0.00000
|
|
84 21H+2 0.00000 0.02378 0.00000 0.00000 -0.00715
|
|
85 21H-2 0.00000 0.00000 0.00000 -0.44926 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.48304 0.00000 -0.78030 0.00000 0.00000
|
|
88 21H+4 0.00000 -0.04509 0.00000 0.00000 0.01918
|
|
89 21H-4 0.00000 0.00000 0.00000 -0.06054 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.05510 0.00000 0.00491 0.00000 0.00000
|
|
92 2 C 1S 0.00000 -0.00475 0.00000 0.00000 0.05213
|
|
93 2S 0.00000 0.04291 0.00000 0.00000 -0.17123
|
|
94 3S 0.00000 0.43731 0.00000 0.00000 -0.82095
|
|
95 4S 0.00000 -1.05727 0.00000 0.00000 -0.06309
|
|
96 5S 0.00000 -0.88127 0.00000 0.00000 1.93436
|
|
97 6S 0.00000 0.54542 0.00000 0.00000 0.01662
|
|
98 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 7PY 0.29225 0.00000 0.14383 0.00000 0.00000
|
|
100 7PZ 0.00000 -0.01586 0.00000 0.00000 0.16876
|
|
101 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 8PY -2.26269 0.00000 -1.54811 0.00000 0.00000
|
|
103 8PZ 0.00000 -0.75745 0.00000 0.00000 -2.07872
|
|
104 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 9PY 10.58396 0.00000 8.80844 0.00000 0.00000
|
|
106 9PZ 0.00000 5.77539 0.00000 0.00000 10.53422
|
|
107 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 10PY 3.52737 0.00000 2.35538 0.00000 0.00000
|
|
109 10PZ 0.00000 1.87392 0.00000 0.00000 2.40280
|
|
110 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 11PY -0.20433 0.00000 0.06411 0.00000 0.00000
|
|
112 11PZ 0.00000 -0.10238 0.00000 0.00000 0.12529
|
|
113 12D 0 0.00000 -0.21081 0.00000 0.00000 -0.46640
|
|
114 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 12D-1 0.07747 0.00000 0.26715 0.00000 0.00000
|
|
116 12D+2 0.00000 -0.01901 0.00000 0.00000 0.17804
|
|
117 12D-2 0.00000 0.00000 0.00000 -0.05773 0.00000
|
|
118 13D 0 0.00000 0.39055 0.00000 0.00000 0.52155
|
|
119 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 13D-1 0.05962 0.00000 -0.54812 0.00000 0.00000
|
|
121 13D+2 0.00000 0.27219 0.00000 0.00000 -0.20682
|
|
122 13D-2 0.00000 0.00000 0.00000 0.01847 0.00000
|
|
123 14D 0 0.00000 1.85452 0.00000 0.00000 1.53886
|
|
124 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 14D-1 -3.58410 0.00000 -2.58313 0.00000 0.00000
|
|
126 14D+2 0.00000 0.95821 0.00000 0.00000 0.17710
|
|
127 14D-2 0.00000 0.00000 0.00000 0.35456 0.00000
|
|
128 15D 0 0.00000 -0.06726 0.00000 0.00000 0.76226
|
|
129 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 15D-1 -1.01731 0.00000 -0.77907 0.00000 0.00000
|
|
131 15D+2 0.00000 -0.00122 0.00000 0.00000 0.32879
|
|
132 15D-2 0.00000 0.00000 0.00000 -0.01572 0.00000
|
|
133 16F 0 0.00000 0.01259 0.00000 0.00000 -0.18883
|
|
134 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 16F-1 0.07022 0.00000 0.32083 0.00000 0.00000
|
|
136 16F+2 0.00000 0.08653 0.00000 0.00000 0.19502
|
|
137 16F-2 0.00000 0.00000 0.00000 -0.10351 0.00000
|
|
138 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 16F-3 0.35745 0.00000 0.25707 0.00000 0.00000
|
|
140 17F 0 0.00000 -0.22136 0.00000 0.00000 1.00606
|
|
141 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 17F-1 0.33273 0.00000 -0.54179 0.00000 0.00000
|
|
143 17F+2 0.00000 -0.74531 0.00000 0.00000 -0.51226
|
|
144 17F-2 0.00000 0.00000 0.00000 0.19622 0.00000
|
|
145 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 17F-3 -0.90741 0.00000 -0.79998 0.00000 0.00000
|
|
147 18F 0 0.00000 -0.22465 0.00000 0.00000 0.58590
|
|
148 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 18F-1 0.26769 0.00000 -0.79039 0.00000 0.00000
|
|
150 18F+2 0.00000 -0.68177 0.00000 0.00000 -0.33851
|
|
151 18F-2 0.00000 0.00000 0.00000 -0.13621 0.00000
|
|
152 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
153 18F-3 -0.78989 0.00000 -0.80650 0.00000 0.00000
|
|
154 19G 0 0.00000 0.29834 0.00000 0.00000 -0.11218
|
|
155 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
156 19G-1 -0.00582 0.00000 -0.01205 0.00000 0.00000
|
|
157 19G+2 0.00000 0.20328 0.00000 0.00000 -0.31424
|
|
158 19G-2 0.00000 0.00000 0.00000 -0.52622 0.00000
|
|
159 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
160 19G-3 -0.29094 0.00000 -0.00265 0.00000 0.00000
|
|
161 19G+4 0.00000 0.17711 0.00000 0.00000 0.14708
|
|
162 19G-4 0.00000 0.00000 0.00000 -0.25159 0.00000
|
|
163 20G 0 0.00000 0.73944 0.00000 0.00000 1.85474
|
|
164 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 20G-1 1.44288 0.00000 1.46038 0.00000 0.00000
|
|
166 20G+2 0.00000 0.22894 0.00000 0.00000 1.62345
|
|
167 20G-2 0.00000 0.00000 0.00000 -0.50645 0.00000
|
|
168 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 20G-3 0.59358 0.00000 0.51066 0.00000 0.00000
|
|
170 20G+4 0.00000 0.23565 0.00000 0.00000 0.56159
|
|
171 20G-4 0.00000 0.00000 0.00000 -0.35086 0.00000
|
|
172 21H 0 0.00000 -0.13706 0.00000 0.00000 0.22383
|
|
173 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
174 21H-1 0.04985 0.00000 -0.06559 0.00000 0.00000
|
|
175 21H+2 0.00000 -0.14662 0.00000 0.00000 0.31796
|
|
176 21H-2 0.00000 0.00000 0.00000 0.35183 0.00000
|
|
177 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
178 21H-3 -0.17468 0.00000 0.51824 0.00000 0.00000
|
|
179 21H+4 0.00000 -0.19862 0.00000 0.00000 -0.21557
|
|
180 21H-4 0.00000 0.00000 0.00000 0.13068 0.00000
|
|
181 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 21H-5 -0.25675 0.00000 -0.01478 0.00000 0.00000
|
|
183 3 H 1S 0.25379 -0.38625 0.28433 0.00000 -0.07223
|
|
184 2S -0.45689 0.55069 -0.27677 0.00000 0.40671
|
|
185 3S -6.76707 2.79646 -5.43076 0.00000 2.36795
|
|
186 4S -2.02715 0.55064 -1.84439 0.00000 0.69297
|
|
187 5S 0.19379 -0.11940 0.04126 0.00000 0.05474
|
|
188 6PX 0.00000 0.00000 0.00000 0.00845 0.00000
|
|
189 6PY -0.07290 -0.33205 -0.00696 0.00000 0.22183
|
|
190 6PZ 0.05621 -0.13415 -0.20656 0.00000 0.05450
|
|
191 7PX 0.00000 0.00000 0.00000 -0.02096 0.00000
|
|
192 7PY 0.08821 0.21512 -0.11493 0.00000 -0.12378
|
|
193 7PZ -0.03043 -0.01011 0.22605 0.00000 0.06944
|
|
194 8PX 0.00000 0.00000 0.00000 -0.13035 0.00000
|
|
195 8PY 2.47532 -1.66966 1.85241 0.00000 -2.07362
|
|
196 8PZ -2.49457 0.78326 -3.00838 0.00000 -0.88061
|
|
197 9PX 0.00000 0.00000 0.00000 -0.04644 0.00000
|
|
198 9PY 0.72203 -0.37001 0.63644 0.00000 -0.36060
|
|
199 9PZ -0.47684 -0.02638 -0.67032 0.00000 0.09646
|
|
200 10D 0 0.03469 -0.14175 -0.21884 0.00000 0.84961
|
|
201 10D+1 0.00000 0.00000 0.00000 0.32179 0.00000
|
|
202 10D-1 -0.75135 0.49276 -0.38143 0.00000 0.18575
|
|
203 10D+2 -0.00415 -0.42590 -0.01342 0.00000 0.35036
|
|
204 10D-2 0.00000 0.00000 0.00000 0.27822 0.00000
|
|
205 11D 0 -0.08575 -0.13101 -0.10209 0.00000 -1.34071
|
|
206 11D+1 0.00000 0.00000 0.00000 -0.53539 0.00000
|
|
207 11D-1 1.19423 -0.69416 1.00394 0.00000 -0.16361
|
|
208 11D+2 0.06748 0.18196 -0.07539 0.00000 -0.43842
|
|
209 11D-2 0.00000 0.00000 0.00000 -0.34516 0.00000
|
|
210 12D 0 -0.03209 -0.28610 -0.23261 0.00000 -0.59378
|
|
211 12D+1 0.00000 0.00000 0.00000 -0.11591 0.00000
|
|
212 12D-1 0.24092 -0.27675 0.52515 0.00000 0.03359
|
|
213 12D+2 -0.01449 -0.13517 0.06670 0.00000 -0.28694
|
|
214 12D-2 0.00000 0.00000 0.00000 0.00766 0.00000
|
|
215 13F 0 -0.02227 -0.00018 -0.08154 0.00000 0.09982
|
|
216 13F+1 0.00000 0.00000 0.00000 -0.06597 0.00000
|
|
217 13F-1 -0.05817 0.22677 0.19948 0.00000 -0.14725
|
|
218 13F+2 -0.04223 0.00449 0.09579 0.00000 0.10543
|
|
219 13F-2 0.00000 0.00000 0.00000 0.10868 0.00000
|
|
220 13F+3 0.00000 0.00000 0.00000 -0.04770 0.00000
|
|
221 13F-3 -0.03117 0.16639 0.08965 0.00000 -0.15393
|
|
222 14F 0 0.24070 -0.35600 0.25038 0.00000 -0.50565
|
|
223 14F+1 0.00000 0.00000 0.00000 -0.30698 0.00000
|
|
224 14F-1 0.08892 -0.10679 -0.02972 0.00000 0.42464
|
|
225 14F+2 -0.05407 -0.18015 -0.00155 0.00000 -0.13153
|
|
226 14F-2 0.00000 0.00000 0.00000 0.16341 0.00000
|
|
227 14F+3 0.00000 0.00000 0.00000 -0.23967 0.00000
|
|
228 14F-3 0.24763 -0.32214 0.13650 0.00000 -0.05849
|
|
229 15G 0 0.13895 -0.12792 -0.08056 0.00000 -0.15422
|
|
230 15G+1 0.00000 0.00000 0.00000 -0.12481 0.00000
|
|
231 15G-1 -0.17393 0.33598 -0.21145 0.00000 0.21166
|
|
232 15G+2 -0.19975 -0.10225 -0.15278 0.00000 -0.07561
|
|
233 15G-2 0.00000 0.00000 0.00000 0.54914 0.00000
|
|
234 15G+3 0.00000 0.00000 0.00000 0.07993 0.00000
|
|
235 15G-3 0.31550 0.00178 0.10877 0.00000 -0.09421
|
|
236 15G+4 0.12427 -0.35481 0.16569 0.00000 -0.23606
|
|
237 15G-4 0.00000 0.00000 0.00000 0.34746 0.00000
|
|
238 4 H 1S -0.25379 -0.38625 -0.28433 0.00000 -0.07223
|
|
239 2S 0.45689 0.55069 0.27677 0.00000 0.40671
|
|
240 3S 6.76707 2.79646 5.43076 0.00000 2.36795
|
|
241 4S 2.02715 0.55064 1.84439 0.00000 0.69297
|
|
242 5S -0.19379 -0.11940 -0.04126 0.00000 0.05474
|
|
243 6PX 0.00000 0.00000 0.00000 -0.00845 0.00000
|
|
244 6PY -0.07290 0.33205 -0.00696 0.00000 -0.22183
|
|
245 6PZ -0.05621 -0.13415 0.20656 0.00000 0.05450
|
|
246 7PX 0.00000 0.00000 0.00000 0.02096 0.00000
|
|
247 7PY 0.08821 -0.21512 -0.11493 0.00000 0.12378
|
|
248 7PZ 0.03043 -0.01011 -0.22605 0.00000 0.06944
|
|
249 8PX 0.00000 0.00000 0.00000 0.13035 0.00000
|
|
250 8PY 2.47532 1.66966 1.85241 0.00000 2.07362
|
|
251 8PZ 2.49457 0.78326 3.00838 0.00000 -0.88061
|
|
252 9PX 0.00000 0.00000 0.00000 0.04644 0.00000
|
|
253 9PY 0.72203 0.37001 0.63644 0.00000 0.36060
|
|
254 9PZ 0.47684 -0.02638 0.67032 0.00000 0.09646
|
|
255 10D 0 -0.03469 -0.14175 0.21884 0.00000 0.84961
|
|
256 10D+1 0.00000 0.00000 0.00000 -0.32179 0.00000
|
|
257 10D-1 -0.75135 -0.49276 -0.38143 0.00000 -0.18575
|
|
258 10D+2 0.00415 -0.42590 0.01342 0.00000 0.35036
|
|
259 10D-2 0.00000 0.00000 0.00000 0.27822 0.00000
|
|
260 11D 0 0.08575 -0.13101 0.10209 0.00000 -1.34071
|
|
261 11D+1 0.00000 0.00000 0.00000 0.53539 0.00000
|
|
262 11D-1 1.19423 0.69416 1.00394 0.00000 0.16361
|
|
263 11D+2 -0.06748 0.18196 0.07539 0.00000 -0.43842
|
|
264 11D-2 0.00000 0.00000 0.00000 -0.34516 0.00000
|
|
265 12D 0 0.03209 -0.28610 0.23261 0.00000 -0.59378
|
|
266 12D+1 0.00000 0.00000 0.00000 0.11591 0.00000
|
|
267 12D-1 0.24092 0.27675 0.52515 0.00000 -0.03359
|
|
268 12D+2 0.01449 -0.13517 -0.06670 0.00000 -0.28694
|
|
269 12D-2 0.00000 0.00000 0.00000 0.00766 0.00000
|
|
270 13F 0 0.02227 -0.00018 0.08154 0.00000 0.09982
|
|
271 13F+1 0.00000 0.00000 0.00000 0.06597 0.00000
|
|
272 13F-1 -0.05817 -0.22677 0.19948 0.00000 0.14725
|
|
273 13F+2 0.04223 0.00449 -0.09579 0.00000 0.10543
|
|
274 13F-2 0.00000 0.00000 0.00000 0.10868 0.00000
|
|
275 13F+3 0.00000 0.00000 0.00000 0.04770 0.00000
|
|
276 13F-3 -0.03117 -0.16639 0.08965 0.00000 0.15393
|
|
277 14F 0 -0.24070 -0.35600 -0.25038 0.00000 -0.50565
|
|
278 14F+1 0.00000 0.00000 0.00000 0.30698 0.00000
|
|
279 14F-1 0.08892 0.10679 -0.02972 0.00000 -0.42464
|
|
280 14F+2 0.05407 -0.18015 0.00155 0.00000 -0.13153
|
|
281 14F-2 0.00000 0.00000 0.00000 0.16341 0.00000
|
|
282 14F+3 0.00000 0.00000 0.00000 0.23967 0.00000
|
|
283 14F-3 0.24763 0.32214 0.13650 0.00000 0.05849
|
|
284 15G 0 -0.13895 -0.12792 0.08056 0.00000 -0.15422
|
|
285 15G+1 0.00000 0.00000 0.00000 0.12481 0.00000
|
|
286 15G-1 -0.17393 -0.33598 -0.21145 0.00000 -0.21166
|
|
287 15G+2 0.19975 -0.10225 0.15278 0.00000 -0.07561
|
|
288 15G-2 0.00000 0.00000 0.00000 0.54914 0.00000
|
|
289 15G+3 0.00000 0.00000 0.00000 -0.07993 0.00000
|
|
290 15G-3 0.31550 -0.00178 0.10877 0.00000 0.09421
|
|
291 15G+4 -0.12427 -0.35481 -0.16569 0.00000 -0.23606
|
|
292 15G-4 0.00000 0.00000 0.00000 0.34746 0.00000
|
|
246 247 248 249 250
|
|
(B1)--V (A1)--V (B2)--V (A1)--V (B1)--V
|
|
Eigenvalues -- 15.80252 15.80933 15.91889 16.20451 16.21114
|
|
1 1 O 1S 0.00000 -0.01172 0.00000 -0.01543 0.00000
|
|
2 2S 0.00000 0.25657 0.00000 0.17013 0.00000
|
|
3 3S 0.00000 1.28104 0.00000 0.73719 0.00000
|
|
4 4S 0.00000 -1.50551 0.00000 -0.44401 0.00000
|
|
5 5S 0.00000 -8.66764 0.00000 -2.40988 0.00000
|
|
6 6S 0.00000 -3.84523 0.00000 -1.83535 0.00000
|
|
7 7PX 0.64561 0.00000 0.00000 0.00000 1.06919
|
|
8 7PY 0.00000 0.00000 -0.24349 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00716 0.00000 -0.25702 0.00000
|
|
10 8PX -1.04938 0.00000 0.00000 0.00000 -1.81865
|
|
11 8PY 0.00000 0.00000 0.55277 0.00000 0.00000
|
|
12 8PZ 0.00000 -0.49114 0.00000 -0.00405 0.00000
|
|
13 9PX 1.32318 0.00000 0.00000 0.00000 2.02880
|
|
14 9PY 0.00000 0.00000 -1.13590 0.00000 0.00000
|
|
15 9PZ 0.00000 4.80230 0.00000 1.61682 0.00000
|
|
16 10PX 0.27313 0.00000 0.00000 0.00000 0.53876
|
|
17 10PY 0.00000 0.00000 -1.66774 0.00000 0.00000
|
|
18 10PZ 0.00000 3.92750 0.00000 2.43540 0.00000
|
|
19 11PX 0.13221 0.00000 0.00000 0.00000 0.23720
|
|
20 11PY 0.00000 0.00000 -0.20666 0.00000 0.00000
|
|
21 11PZ 0.00000 0.36710 0.00000 0.22347 0.00000
|
|
22 12D 0 0.00000 -0.03567 0.00000 -0.07399 0.00000
|
|
23 12D+1 0.00663 0.00000 0.00000 0.00000 0.04723
|
|
24 12D-1 0.00000 0.00000 0.01791 0.00000 0.00000
|
|
25 12D+2 0.00000 0.01020 0.00000 -0.00559 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 -0.07205 0.00000 0.20409 0.00000
|
|
28 13D+1 -0.02119 0.00000 0.00000 0.00000 0.13995
|
|
29 13D-1 0.00000 0.00000 -0.09327 0.00000 0.00000
|
|
30 13D+2 0.00000 0.02152 0.00000 -0.09495 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 -1.77412 0.00000 -1.52136 0.00000
|
|
33 14D+1 -0.39431 0.00000 0.00000 0.00000 -0.87725
|
|
34 14D-1 0.00000 0.00000 1.15415 0.00000 0.00000
|
|
35 14D+2 0.00000 -0.13239 0.00000 0.29112 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 -0.87626 0.00000 -1.01587 0.00000
|
|
38 15D+1 -0.30192 0.00000 0.00000 0.00000 -0.64504
|
|
39 15D-1 0.00000 0.00000 1.09934 0.00000 0.00000
|
|
40 15D+2 0.00000 0.11659 0.00000 0.29152 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 -0.08198 0.00000 0.12812 0.00000
|
|
43 16F+1 -0.09581 0.00000 0.00000 0.00000 0.02379
|
|
44 16F-1 0.00000 0.00000 -0.00089 0.00000 0.00000
|
|
45 16F+2 0.00000 0.01064 0.00000 -0.15484 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.04941 0.00000 0.00000 0.00000 -0.05759
|
|
48 16F-3 0.00000 0.00000 -0.02637 0.00000 0.00000
|
|
49 17F 0 0.00000 0.35913 0.00000 0.38922 0.00000
|
|
50 17F+1 0.08903 0.00000 0.00000 0.00000 0.10681
|
|
51 17F-1 0.00000 0.00000 -0.39342 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00846 0.00000 -0.06569 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.01387 0.00000 0.00000 0.00000 -0.00470
|
|
55 17F-3 0.00000 0.00000 -0.02201 0.00000 0.00000
|
|
56 18F 0 0.00000 0.12230 0.00000 0.78034 0.00000
|
|
57 18F+1 -0.00361 0.00000 0.00000 0.00000 0.38942
|
|
58 18F-1 0.00000 0.00000 -0.65158 0.00000 0.00000
|
|
59 18F+2 0.00000 -0.00635 0.00000 -0.47786 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.09280 0.00000 0.00000 0.00000 -0.05933
|
|
62 18F-3 0.00000 0.00000 0.05445 0.00000 0.00000
|
|
63 19G 0 0.00000 0.06770 0.00000 -0.01028 0.00000
|
|
64 19G+1 0.08089 0.00000 0.00000 0.00000 0.00668
|
|
65 19G-1 0.00000 0.00000 -0.04551 0.00000 0.00000
|
|
66 19G+2 0.00000 0.01720 0.00000 0.11922 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 -0.06812 0.00000 0.00000 0.00000 0.04645
|
|
69 19G-3 0.00000 0.00000 -0.01401 0.00000 0.00000
|
|
70 19G+4 0.00000 -0.02065 0.00000 -0.00269 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 -0.01514 0.00000 -0.51658 0.00000
|
|
73 20G+1 0.17719 0.00000 0.00000 0.00000 0.01468
|
|
74 20G-1 0.00000 0.00000 0.29557 0.00000 0.00000
|
|
75 20G+2 0.00000 0.07881 0.00000 0.44267 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 -0.16546 0.00000 0.00000 0.00000 0.12623
|
|
78 20G-3 0.00000 0.00000 -0.00557 0.00000 0.00000
|
|
79 20G+4 0.00000 -0.02121 0.00000 -0.00007 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 -0.05890 0.00000 0.52904 0.00000
|
|
82 21H+1 -0.56299 0.00000 0.00000 0.00000 -0.38753
|
|
83 21H-1 0.00000 0.00000 -0.02057 0.00000 0.00000
|
|
84 21H+2 0.00000 -0.29687 0.00000 -0.83867 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.54593 0.00000 0.00000 0.00000 -0.39923
|
|
87 21H-3 0.00000 0.00000 0.05867 0.00000 0.00000
|
|
88 21H+4 0.00000 0.15181 0.00000 -0.01178 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.01757 0.00000 0.00000 0.00000 -0.01641
|
|
91 21H-5 0.00000 0.00000 -0.02019 0.00000 0.00000
|
|
92 2 C 1S 0.00000 -0.01443 0.00000 -0.01671 0.00000
|
|
93 2S 0.00000 0.20236 0.00000 -0.19644 0.00000
|
|
94 3S 0.00000 1.56475 0.00000 -1.55656 0.00000
|
|
95 4S 0.00000 -2.72366 0.00000 4.16211 0.00000
|
|
96 5S 0.00000 -7.38388 0.00000 2.53646 0.00000
|
|
97 6S 0.00000 -0.55072 0.00000 0.44986 0.00000
|
|
98 7PX -0.17474 0.00000 0.00000 0.00000 -0.15128
|
|
99 7PY 0.00000 0.00000 -0.08136 0.00000 0.00000
|
|
100 7PZ 0.00000 -0.03788 0.00000 -0.26872 0.00000
|
|
101 8PX 0.58015 0.00000 0.00000 0.00000 0.63933
|
|
102 8PY 0.00000 0.00000 -2.93474 0.00000 0.00000
|
|
103 8PZ 0.00000 -2.74418 0.00000 0.61187 0.00000
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|
104 9PX -0.91775 0.00000 0.00000 0.00000 -1.50126
|
|
105 9PY 0.00000 0.00000 25.83315 0.00000 0.00000
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106 9PZ 0.00000 18.91732 0.00000 3.84660 0.00000
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107 10PX -0.15944 0.00000 0.00000 0.00000 -0.34890
|
|
108 10PY 0.00000 0.00000 8.80206 0.00000 0.00000
|
|
109 10PZ 0.00000 5.09598 0.00000 0.46218 0.00000
|
|
110 11PX -0.03425 0.00000 0.00000 0.00000 -0.04632
|
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111 11PY 0.00000 0.00000 0.12167 0.00000 0.00000
|
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112 11PZ 0.00000 0.15837 0.00000 0.03987 0.00000
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113 12D 0 0.00000 -0.35441 0.00000 -0.28258 0.00000
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114 12D+1 -0.05177 0.00000 0.00000 0.00000 -0.10935
|
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115 12D-1 0.00000 0.00000 0.41945 0.00000 0.00000
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116 12D+2 0.00000 -0.41779 0.00000 0.33063 0.00000
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117 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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118 13D 0 0.00000 0.37131 0.00000 1.23330 0.00000
|
|
119 13D+1 0.45363 0.00000 0.00000 0.00000 0.30804
|
|
120 13D-1 0.00000 0.00000 -0.81680 0.00000 0.00000
|
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121 13D+2 0.00000 0.81802 0.00000 -0.50757 0.00000
|
|
122 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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123 14D 0 0.00000 3.70525 0.00000 -0.44919 0.00000
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124 14D+1 -1.26611 0.00000 0.00000 0.00000 -1.15335
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|
125 14D-1 0.00000 0.00000 -9.67536 0.00000 0.00000
|
|
126 14D+2 0.00000 4.01613 0.00000 -1.01127 0.00000
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127 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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128 15D 0 0.00000 0.53955 0.00000 -0.35193 0.00000
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129 15D+1 -0.09709 0.00000 0.00000 0.00000 -0.15836
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130 15D-1 0.00000 0.00000 -1.95593 0.00000 0.00000
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131 15D+2 0.00000 0.76951 0.00000 -0.29110 0.00000
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132 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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133 16F 0 0.00000 -0.46437 0.00000 0.22318 0.00000
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134 16F+1 0.32433 0.00000 0.00000 0.00000 0.46977
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135 16F-1 0.00000 0.00000 -0.37571 0.00000 0.00000
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136 16F+2 0.00000 0.20759 0.00000 0.14953 0.00000
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137 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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138 16F+3 -0.08351 0.00000 0.00000 0.00000 -0.00151
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139 16F-3 0.00000 0.00000 0.47470 0.00000 0.00000
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140 17F 0 0.00000 1.37640 0.00000 0.97953 0.00000
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141 17F+1 -0.03694 0.00000 0.00000 0.00000 -1.24190
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142 17F-1 0.00000 0.00000 1.82320 0.00000 0.00000
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143 17F+2 0.00000 -2.43711 0.00000 -0.53448 0.00000
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144 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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145 17F+3 0.33527 0.00000 0.00000 0.00000 -0.25483
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146 17F-3 0.00000 0.00000 -2.94647 0.00000 0.00000
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147 18F 0 0.00000 0.27471 0.00000 0.09200 0.00000
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148 18F+1 -0.31468 0.00000 0.00000 0.00000 -0.45331
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149 18F-1 0.00000 0.00000 1.23565 0.00000 0.00000
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|
150 18F+2 0.00000 -1.35559 0.00000 -0.31991 0.00000
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|
151 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
152 18F+3 0.01974 0.00000 0.00000 0.00000 0.03476
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|
153 18F-3 0.00000 0.00000 -1.56354 0.00000 0.00000
|
|
154 19G 0 0.00000 0.30397 0.00000 0.30530 0.00000
|
|
155 19G+1 0.20803 0.00000 0.00000 0.00000 0.18992
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|
156 19G-1 0.00000 0.00000 0.18078 0.00000 0.00000
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|
157 19G+2 0.00000 0.07008 0.00000 -0.44075 0.00000
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|
158 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 19G+3 0.06462 0.00000 0.00000 0.00000 0.03244
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|
160 19G-3 0.00000 0.00000 0.34345 0.00000 0.00000
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|
161 19G+4 0.00000 -0.31577 0.00000 0.07255 0.00000
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|
162 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
163 20G 0 0.00000 1.61772 0.00000 0.60841 0.00000
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|
164 20G+1 -0.66270 0.00000 0.00000 0.00000 -0.45722
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|
165 20G-1 0.00000 0.00000 0.87109 0.00000 0.00000
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|
166 20G+2 0.00000 1.14239 0.00000 0.30438 0.00000
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|
167 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
168 20G+3 -0.11246 0.00000 0.00000 0.00000 -0.05365
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|
169 20G-3 0.00000 0.00000 1.20046 0.00000 0.00000
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|
170 20G+4 0.00000 -0.21648 0.00000 0.22345 0.00000
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|
171 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
172 21H 0 0.00000 0.14333 0.00000 0.13726 0.00000
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|
173 21H+1 -0.13980 0.00000 0.00000 0.00000 0.00416
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|
174 21H-1 0.00000 0.00000 0.58026 0.00000 0.00000
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|
175 21H+2 0.00000 -0.16663 0.00000 -0.60075 0.00000
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|
176 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
177 21H+3 -0.61242 0.00000 0.00000 0.00000 0.55852
|
|
178 21H-3 0.00000 0.00000 -0.12317 0.00000 0.00000
|
|
179 21H+4 0.00000 0.44220 0.00000 -0.11368 0.00000
|
|
180 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
181 21H+5 -0.20995 0.00000 0.00000 0.00000 0.24480
|
|
182 21H-5 0.00000 0.00000 0.42462 0.00000 0.00000
|
|
183 3 H 1S 0.00000 -0.73830 0.75853 0.04451 0.00000
|
|
184 2S 0.00000 1.25880 -0.41654 0.07041 0.00000
|
|
185 3S 0.00000 8.82120 -17.69961 -0.14748 0.00000
|
|
186 4S 0.00000 3.46568 -6.65916 -0.47500 0.00000
|
|
187 5S 0.00000 -0.10223 0.20812 0.03515 0.00000
|
|
188 6PX -0.04291 0.00000 0.00000 0.00000 0.16141
|
|
189 6PY 0.00000 -0.45856 0.35947 0.14900 0.00000
|
|
190 6PZ 0.00000 0.34739 -0.20839 -0.15002 0.00000
|
|
191 7PX -0.00186 0.00000 0.00000 0.00000 -0.10896
|
|
192 7PY 0.00000 0.28439 -0.50779 -0.13023 0.00000
|
|
193 7PZ 0.00000 -0.14144 0.30507 0.13140 0.00000
|
|
194 8PX 0.07151 0.00000 0.00000 0.00000 0.09825
|
|
195 8PY 0.00000 -5.33141 8.41384 -0.26055 0.00000
|
|
196 8PZ 0.00000 1.81316 -5.63834 -1.06297 0.00000
|
|
197 9PX -0.01366 0.00000 0.00000 0.00000 0.02641
|
|
198 9PY 0.00000 -1.66934 2.80143 -0.08193 0.00000
|
|
199 9PZ 0.00000 0.60880 -2.00098 -0.42991 0.00000
|
|
200 10D 0 0.00000 0.27319 0.13977 0.08730 0.00000
|
|
201 10D+1 -0.29216 0.00000 0.00000 0.00000 0.21796
|
|
202 10D-1 0.00000 -0.18027 -0.31891 0.11814 0.00000
|
|
203 10D+2 0.00000 0.19545 -0.35618 0.06166 0.00000
|
|
204 10D-2 0.03288 0.00000 0.00000 0.00000 -0.02538
|
|
205 11D 0 0.00000 -0.65113 -0.26714 -0.38711 0.00000
|
|
206 11D+1 0.45115 0.00000 0.00000 0.00000 -0.35078
|
|
207 11D-1 0.00000 -0.46777 1.43030 0.15931 0.00000
|
|
208 11D+2 0.00000 -1.05827 1.35799 -0.10839 0.00000
|
|
209 11D-2 0.10133 0.00000 0.00000 0.00000 -0.11088
|
|
210 12D 0 0.00000 -0.51620 -0.13928 -0.35846 0.00000
|
|
211 12D+1 0.03825 0.00000 0.00000 0.00000 -0.03177
|
|
212 12D-1 0.00000 -0.55679 1.41323 0.31792 0.00000
|
|
213 12D+2 0.00000 -0.88178 0.98794 -0.13352 0.00000
|
|
214 12D-2 0.05086 0.00000 0.00000 0.00000 -0.06984
|
|
215 13F 0 0.00000 -0.05852 -0.06030 0.04290 0.00000
|
|
216 13F+1 0.13645 0.00000 0.00000 0.00000 -0.14272
|
|
217 13F-1 0.00000 -0.10262 0.09797 0.09062 0.00000
|
|
218 13F+2 0.00000 -0.23198 0.15670 0.08631 0.00000
|
|
219 13F-2 0.04783 0.00000 0.00000 0.00000 0.04993
|
|
220 13F+3 0.11335 0.00000 0.00000 0.00000 -0.10708
|
|
221 13F-3 0.00000 0.19999 -0.33037 -0.01749 0.00000
|
|
222 14F 0 0.00000 -0.13101 -0.15857 -0.04698 0.00000
|
|
223 14F+1 0.16916 0.00000 0.00000 0.00000 -0.20216
|
|
224 14F-1 0.00000 0.25598 0.20243 0.14714 0.00000
|
|
225 14F+2 0.00000 -0.13688 0.15153 0.03757 0.00000
|
|
226 14F-2 -0.21287 0.00000 0.00000 0.00000 0.10070
|
|
227 14F+3 0.14279 0.00000 0.00000 0.00000 -0.08353
|
|
228 14F-3 0.00000 0.26529 -0.13419 0.02713 0.00000
|
|
229 15G 0 0.00000 0.02286 -0.18944 0.02546 0.00000
|
|
230 15G+1 0.17388 0.00000 0.00000 0.00000 -0.19887
|
|
231 15G-1 0.00000 -0.07089 0.41623 -0.02189 0.00000
|
|
232 15G+2 0.00000 -0.04631 -0.02210 -0.02388 0.00000
|
|
233 15G-2 -0.30649 0.00000 0.00000 0.00000 0.36165
|
|
234 15G+3 -0.01895 0.00000 0.00000 0.00000 0.04194
|
|
235 15G-3 0.00000 0.16974 -0.04266 -0.05897 0.00000
|
|
236 15G+4 0.00000 0.20366 -0.24499 -0.00998 0.00000
|
|
237 15G-4 -0.20160 0.00000 0.00000 0.00000 0.11558
|
|
238 4 H 1S 0.00000 -0.73830 -0.75853 0.04451 0.00000
|
|
239 2S 0.00000 1.25880 0.41654 0.07041 0.00000
|
|
240 3S 0.00000 8.82120 17.69961 -0.14748 0.00000
|
|
241 4S 0.00000 3.46568 6.65916 -0.47500 0.00000
|
|
242 5S 0.00000 -0.10223 -0.20812 0.03515 0.00000
|
|
243 6PX -0.04291 0.00000 0.00000 0.00000 0.16141
|
|
244 6PY 0.00000 0.45856 0.35947 -0.14900 0.00000
|
|
245 6PZ 0.00000 0.34739 0.20839 -0.15002 0.00000
|
|
246 7PX -0.00186 0.00000 0.00000 0.00000 -0.10896
|
|
247 7PY 0.00000 -0.28439 -0.50779 0.13023 0.00000
|
|
248 7PZ 0.00000 -0.14144 -0.30507 0.13140 0.00000
|
|
249 8PX 0.07151 0.00000 0.00000 0.00000 0.09825
|
|
250 8PY 0.00000 5.33141 8.41384 0.26055 0.00000
|
|
251 8PZ 0.00000 1.81316 5.63834 -1.06297 0.00000
|
|
252 9PX -0.01366 0.00000 0.00000 0.00000 0.02641
|
|
253 9PY 0.00000 1.66934 2.80143 0.08193 0.00000
|
|
254 9PZ 0.00000 0.60880 2.00098 -0.42991 0.00000
|
|
255 10D 0 0.00000 0.27319 -0.13977 0.08730 0.00000
|
|
256 10D+1 -0.29216 0.00000 0.00000 0.00000 0.21796
|
|
257 10D-1 0.00000 0.18027 -0.31891 -0.11814 0.00000
|
|
258 10D+2 0.00000 0.19545 0.35618 0.06166 0.00000
|
|
259 10D-2 -0.03288 0.00000 0.00000 0.00000 0.02538
|
|
260 11D 0 0.00000 -0.65113 0.26714 -0.38711 0.00000
|
|
261 11D+1 0.45115 0.00000 0.00000 0.00000 -0.35078
|
|
262 11D-1 0.00000 0.46777 1.43030 -0.15931 0.00000
|
|
263 11D+2 0.00000 -1.05827 -1.35799 -0.10839 0.00000
|
|
264 11D-2 -0.10133 0.00000 0.00000 0.00000 0.11088
|
|
265 12D 0 0.00000 -0.51620 0.13928 -0.35846 0.00000
|
|
266 12D+1 0.03825 0.00000 0.00000 0.00000 -0.03177
|
|
267 12D-1 0.00000 0.55679 1.41323 -0.31792 0.00000
|
|
268 12D+2 0.00000 -0.88178 -0.98794 -0.13352 0.00000
|
|
269 12D-2 -0.05086 0.00000 0.00000 0.00000 0.06984
|
|
270 13F 0 0.00000 -0.05852 0.06030 0.04290 0.00000
|
|
271 13F+1 0.13645 0.00000 0.00000 0.00000 -0.14272
|
|
272 13F-1 0.00000 0.10262 0.09797 -0.09062 0.00000
|
|
273 13F+2 0.00000 -0.23198 -0.15670 0.08631 0.00000
|
|
274 13F-2 -0.04783 0.00000 0.00000 0.00000 -0.04993
|
|
275 13F+3 0.11335 0.00000 0.00000 0.00000 -0.10708
|
|
276 13F-3 0.00000 -0.19999 -0.33037 0.01749 0.00000
|
|
277 14F 0 0.00000 -0.13101 0.15857 -0.04698 0.00000
|
|
278 14F+1 0.16916 0.00000 0.00000 0.00000 -0.20216
|
|
279 14F-1 0.00000 -0.25598 0.20243 -0.14714 0.00000
|
|
280 14F+2 0.00000 -0.13688 -0.15153 0.03757 0.00000
|
|
281 14F-2 0.21287 0.00000 0.00000 0.00000 -0.10070
|
|
282 14F+3 0.14279 0.00000 0.00000 0.00000 -0.08353
|
|
283 14F-3 0.00000 -0.26529 -0.13419 -0.02713 0.00000
|
|
284 15G 0 0.00000 0.02286 0.18944 0.02546 0.00000
|
|
285 15G+1 0.17388 0.00000 0.00000 0.00000 -0.19887
|
|
286 15G-1 0.00000 0.07089 0.41623 0.02189 0.00000
|
|
287 15G+2 0.00000 -0.04631 0.02210 -0.02388 0.00000
|
|
288 15G-2 0.30649 0.00000 0.00000 0.00000 -0.36165
|
|
289 15G+3 -0.01895 0.00000 0.00000 0.00000 0.04194
|
|
290 15G-3 0.00000 -0.16974 -0.04266 0.05897 0.00000
|
|
291 15G+4 0.00000 0.20366 0.24499 -0.00998 0.00000
|
|
292 15G-4 0.20160 0.00000 0.00000 0.00000 -0.11558
|
|
251 252 253 254 255
|
|
(A2)--V (B2)--V (B2)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 16.31252 16.42344 16.76419 16.80452 17.11320
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00705
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.10667
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.45772
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.08418
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -2.00952
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 -0.72749
|
|
7 7PX 0.00000 0.00000 0.00000 -0.92835 0.00000
|
|
8 7PY 0.00000 0.08373 -1.51072 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.05944
|
|
10 8PX 0.00000 0.00000 0.00000 1.85878 0.00000
|
|
11 8PY 0.00000 -0.05101 2.89654 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.30374
|
|
13 9PX 0.00000 0.00000 0.00000 -2.46555 0.00000
|
|
14 9PY 0.00000 -0.93265 -4.27046 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 1.50672
|
|
16 10PX 0.00000 0.00000 0.00000 -2.15287 0.00000
|
|
17 10PY 0.00000 -0.21240 -1.13321 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 2.22455
|
|
19 11PX 0.00000 0.00000 0.00000 -0.34091 0.00000
|
|
20 11PY 0.00000 -0.02201 -0.39976 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.06829
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.09683
|
|
23 12D+1 0.00000 0.00000 0.00000 -0.03348 0.00000
|
|
24 12D-1 0.00000 0.00475 -0.07713 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00991
|
|
26 12D-2 0.00343 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.25006
|
|
28 13D+1 0.00000 0.00000 0.00000 -0.43067 0.00000
|
|
29 13D-1 0.00000 0.13126 -0.36716 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.07917
|
|
31 13D-2 0.13046 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 -1.59763
|
|
33 14D+1 0.00000 0.00000 0.00000 2.07050 0.00000
|
|
34 14D-1 0.00000 0.48905 2.45677 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 -0.30145
|
|
36 14D-2 -0.46250 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 -1.27060
|
|
38 15D+1 0.00000 0.00000 0.00000 1.74966 0.00000
|
|
39 15D-1 0.00000 0.07747 1.24618 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 -0.22697
|
|
41 15D-2 -0.23575 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.30858
|
|
43 16F+1 0.00000 0.00000 0.00000 -0.42378 0.00000
|
|
44 16F-1 0.00000 0.26130 -0.23460 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.19279
|
|
46 16F-2 0.23518 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 -0.02844 0.00000
|
|
48 16F-3 0.00000 -0.03497 0.00862 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.37604
|
|
50 17F+1 0.00000 0.00000 0.00000 -0.28372 0.00000
|
|
51 17F-1 0.00000 -0.17904 -0.31196 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.02465
|
|
53 17F-2 0.13939 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 -0.00079 0.00000
|
|
55 17F-3 0.00000 -0.00720 0.00139 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 1.11485
|
|
57 18F+1 0.00000 0.00000 0.00000 -1.48431 0.00000
|
|
58 18F-1 0.00000 0.22343 -1.04582 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.39960
|
|
60 18F-2 0.55399 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 -0.01497 0.00000
|
|
62 18F-3 0.00000 -0.02927 -0.03464 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00906
|
|
64 19G+1 0.00000 0.00000 0.00000 0.06022 0.00000
|
|
65 19G-1 0.00000 -0.16440 -0.01856 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 -0.06189
|
|
67 19G-2 -0.11139 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.02207 0.00000
|
|
69 19G-3 0.00000 0.01851 0.04195 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 -0.01063
|
|
71 19G-4 0.01006 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 -0.79379
|
|
73 20G+1 0.00000 0.00000 0.00000 0.76556 0.00000
|
|
74 20G-1 0.00000 -0.35099 0.25071 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 -0.31806
|
|
76 20G-2 -0.57387 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.03637 0.00000
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78 20G-3 0.00000 0.07559 0.00978 0.00000 0.00000
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79 20G+4 0.00000 0.00000 0.00000 0.00000 -0.00118
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80 20G-4 0.00345 0.00000 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.77470
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82 21H+1 0.00000 0.00000 0.00000 -0.71151 0.00000
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83 21H-1 0.00000 0.69089 0.11164 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.42456
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85 21H-2 0.91331 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 -0.10197 0.00000
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87 21H-3 0.00000 -0.18242 -0.01242 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.01492
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89 21H-4 -0.01443 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 -0.00707 0.00000
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91 21H-5 0.00000 -0.00151 0.00603 0.00000 0.00000
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92 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.03765
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93 2S 0.00000 0.00000 0.00000 0.00000 -0.19671
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94 3S 0.00000 0.00000 0.00000 0.00000 -1.83228
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95 4S 0.00000 0.00000 0.00000 0.00000 5.09726
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96 5S 0.00000 0.00000 0.00000 0.00000 5.91719
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97 6S 0.00000 0.00000 0.00000 0.00000 0.66509
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98 7PX 0.00000 0.00000 0.00000 -0.24284 0.00000
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99 7PY 0.00000 0.27378 0.05466 0.00000 0.00000
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100 7PZ 0.00000 0.00000 0.00000 0.00000 -0.59920
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101 8PX 0.00000 0.00000 0.00000 -0.07186 0.00000
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102 8PY 0.00000 -0.63561 -0.01218 0.00000 0.00000
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103 8PZ 0.00000 0.00000 0.00000 0.00000 2.38962
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104 9PX 0.00000 0.00000 0.00000 4.12730 0.00000
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105 9PY 0.00000 0.29617 -0.34845 0.00000 0.00000
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106 9PZ 0.00000 0.00000 0.00000 0.00000 -0.68470
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107 10PX 0.00000 0.00000 0.00000 0.82653 0.00000
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108 10PY 0.00000 0.44416 -1.05081 0.00000 0.00000
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109 10PZ 0.00000 0.00000 0.00000 0.00000 -2.12677
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110 11PX 0.00000 0.00000 0.00000 0.07970 0.00000
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111 11PY 0.00000 0.16873 0.41534 0.00000 0.00000
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112 11PZ 0.00000 0.00000 0.00000 0.00000 0.05173
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113 12D 0 0.00000 0.00000 0.00000 0.00000 -0.17582
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114 12D+1 0.00000 0.00000 0.00000 -0.34829 0.00000
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115 12D-1 0.00000 -0.06908 -0.08239 0.00000 0.00000
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116 12D+2 0.00000 0.00000 0.00000 0.00000 0.07990
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117 12D-2 -0.10092 0.00000 0.00000 0.00000 0.00000
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118 13D 0 0.00000 0.00000 0.00000 0.00000 1.06987
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119 13D+1 0.00000 0.00000 0.00000 0.67242 0.00000
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120 13D-1 0.00000 -0.45802 -0.42640 0.00000 0.00000
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121 13D+2 0.00000 0.00000 0.00000 0.00000 -0.37556
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122 13D-2 0.04253 0.00000 0.00000 0.00000 0.00000
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123 14D 0 0.00000 0.00000 0.00000 0.00000 0.93090
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124 14D+1 0.00000 0.00000 0.00000 2.07022 0.00000
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125 14D-1 0.00000 3.96893 5.93813 0.00000 0.00000
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126 14D+2 0.00000 0.00000 0.00000 0.00000 -0.50951
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127 14D-2 -0.08159 0.00000 0.00000 0.00000 0.00000
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128 15D 0 0.00000 0.00000 0.00000 0.00000 -0.22699
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129 15D+1 0.00000 0.00000 0.00000 0.40735 0.00000
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130 15D-1 0.00000 0.06175 0.51681 0.00000 0.00000
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131 15D+2 0.00000 0.00000 0.00000 0.00000 -0.35621
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132 15D-2 0.01870 0.00000 0.00000 0.00000 0.00000
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133 16F 0 0.00000 0.00000 0.00000 0.00000 0.50384
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134 16F+1 0.00000 0.00000 0.00000 0.13955 0.00000
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135 16F-1 0.00000 -0.31681 -0.23053 0.00000 0.00000
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136 16F+2 0.00000 0.00000 0.00000 0.00000 -0.05109
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137 16F-2 -0.17902 0.00000 0.00000 0.00000 0.00000
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138 16F+3 0.00000 0.00000 0.00000 0.01062 0.00000
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139 16F-3 0.00000 0.09783 -0.04789 0.00000 0.00000
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140 17F 0 0.00000 0.00000 0.00000 0.00000 0.44117
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141 17F+1 0.00000 0.00000 0.00000 1.41090 0.00000
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142 17F-1 0.00000 -1.50516 1.22758 0.00000 0.00000
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143 17F+2 0.00000 0.00000 0.00000 0.00000 0.61373
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144 17F-2 1.35818 0.00000 0.00000 0.00000 0.00000
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145 17F+3 0.00000 0.00000 0.00000 -0.64528 0.00000
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146 17F-3 0.00000 -0.47252 0.42152 0.00000 0.00000
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147 18F 0 0.00000 0.00000 0.00000 0.00000 0.07640
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148 18F+1 0.00000 0.00000 0.00000 0.72496 0.00000
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149 18F-1 0.00000 -0.80529 0.23477 0.00000 0.00000
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150 18F+2 0.00000 0.00000 0.00000 0.00000 0.62433
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151 18F-2 0.33665 0.00000 0.00000 0.00000 0.00000
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152 18F+3 0.00000 0.00000 0.00000 -0.18082 0.00000
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153 18F-3 0.00000 -0.26861 0.20568 0.00000 0.00000
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|
154 19G 0 0.00000 0.00000 0.00000 0.00000 0.56468
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|
155 19G+1 0.00000 0.00000 0.00000 0.63680 0.00000
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|
156 19G-1 0.00000 -0.54850 -0.15268 0.00000 0.00000
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157 19G+2 0.00000 0.00000 0.00000 0.00000 0.30367
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|
158 19G-2 0.21910 0.00000 0.00000 0.00000 0.00000
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159 19G+3 0.00000 0.00000 0.00000 0.18982 0.00000
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160 19G-3 0.00000 -0.21319 -0.12143 0.00000 0.00000
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|
161 19G+4 0.00000 0.00000 0.00000 0.00000 0.10413
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|
162 19G-4 -0.04306 0.00000 0.00000 0.00000 0.00000
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|
163 20G 0 0.00000 0.00000 0.00000 0.00000 0.12045
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|
164 20G+1 0.00000 0.00000 0.00000 0.61275 0.00000
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|
165 20G-1 0.00000 1.76589 2.07367 0.00000 0.00000
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|
166 20G+2 0.00000 0.00000 0.00000 0.00000 0.00689
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|
167 20G-2 -0.24009 0.00000 0.00000 0.00000 0.00000
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168 20G+3 0.00000 0.00000 0.00000 0.22148 0.00000
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169 20G-3 0.00000 0.07074 -0.03805 0.00000 0.00000
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170 20G+4 0.00000 0.00000 0.00000 0.00000 0.02669
|
|
171 20G-4 -0.10198 0.00000 0.00000 0.00000 0.00000
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|
172 21H 0 0.00000 0.00000 0.00000 0.00000 0.52346
|
|
173 21H+1 0.00000 0.00000 0.00000 0.37989 0.00000
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|
174 21H-1 0.00000 0.42103 0.17757 0.00000 0.00000
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|
175 21H+2 0.00000 0.00000 0.00000 0.00000 0.48718
|
|
176 21H-2 0.91036 0.00000 0.00000 0.00000 0.00000
|
|
177 21H+3 0.00000 0.00000 0.00000 0.11621 0.00000
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|
178 21H-3 0.00000 0.42411 -0.00458 0.00000 0.00000
|
|
179 21H+4 0.00000 0.00000 0.00000 0.00000 0.01544
|
|
180 21H-4 0.01291 0.00000 0.00000 0.00000 0.00000
|
|
181 21H+5 0.00000 0.00000 0.00000 0.16132 0.00000
|
|
182 21H-5 0.00000 0.07970 -0.15341 0.00000 0.00000
|
|
183 3 H 1S 0.00000 -0.22488 -0.06159 0.00000 -0.03607
|
|
184 2S 0.00000 0.39557 -0.26844 0.00000 0.46195
|
|
185 3S 0.00000 1.46583 3.33191 0.00000 -2.91408
|
|
186 4S 0.00000 -0.28814 0.85234 0.00000 -1.47640
|
|
187 5S 0.00000 -0.12286 -0.26072 0.00000 0.00223
|
|
188 6PX -0.17317 0.00000 0.00000 0.00926 0.00000
|
|
189 6PY 0.00000 -0.30896 -0.03504 0.00000 0.03620
|
|
190 6PZ 0.00000 0.15717 -0.00917 0.00000 0.37322
|
|
191 7PX 0.08862 0.00000 0.00000 0.09587 0.00000
|
|
192 7PY 0.00000 0.20982 0.07534 0.00000 -0.13824
|
|
193 7PZ 0.00000 0.06573 -0.03876 0.00000 -0.23133
|
|
194 8PX 0.49865 0.00000 0.00000 -0.74140 0.00000
|
|
195 8PY 0.00000 -2.11625 -1.76990 0.00000 1.39372
|
|
196 8PZ 0.00000 -1.49073 0.14207 0.00000 -0.36992
|
|
197 9PX 0.09025 0.00000 0.00000 -0.18290 0.00000
|
|
198 9PY 0.00000 -0.18069 -0.47657 0.00000 0.74479
|
|
199 9PZ 0.00000 -0.47034 0.23128 0.00000 -0.24882
|
|
200 10D 0 0.00000 0.27329 -0.07881 0.00000 0.25643
|
|
201 10D+1 0.02018 0.00000 0.00000 0.18295 0.00000
|
|
202 10D-1 0.00000 -0.52128 -0.21639 0.00000 -0.27109
|
|
203 10D+2 0.00000 0.05227 0.10337 0.00000 -0.05163
|
|
204 10D-2 0.33408 0.00000 0.00000 -0.15100 0.00000
|
|
205 11D 0 0.00000 -0.87033 0.08553 0.00000 -0.21090
|
|
206 11D+1 -0.10556 0.00000 0.00000 -0.39354 0.00000
|
|
207 11D-1 0.00000 0.66665 0.24747 0.00000 0.33916
|
|
208 11D+2 0.00000 -0.60817 -0.39938 0.00000 0.29151
|
|
209 11D-2 -0.61187 0.00000 0.00000 0.32944 0.00000
|
|
210 12D 0 0.00000 -0.71345 -0.15204 0.00000 0.24290
|
|
211 12D+1 -0.04530 0.00000 0.00000 -0.18123 0.00000
|
|
212 12D-1 0.00000 0.35367 0.09409 0.00000 0.11980
|
|
213 12D+2 0.00000 -0.48652 -0.30399 0.00000 0.29243
|
|
214 12D-2 -0.24356 0.00000 0.00000 0.29517 0.00000
|
|
215 13F 0 0.00000 -0.21049 0.00065 0.00000 -0.09122
|
|
216 13F+1 -0.04239 0.00000 0.00000 -0.05604 0.00000
|
|
217 13F-1 0.00000 0.04760 -0.10525 0.00000 -0.04321
|
|
218 13F+2 0.00000 -0.15133 -0.08661 0.00000 -0.00020
|
|
219 13F-2 0.09879 0.00000 0.00000 0.07262 0.00000
|
|
220 13F+3 -0.10018 0.00000 0.00000 0.01715 0.00000
|
|
221 13F-3 0.00000 0.08909 0.02719 0.00000 -0.04438
|
|
222 14F 0 0.00000 0.01604 0.30970 0.00000 -0.01553
|
|
223 14F+1 -0.21115 0.00000 0.00000 -0.10410 0.00000
|
|
224 14F-1 0.00000 0.52452 0.09337 0.00000 0.10574
|
|
225 14F+2 0.00000 0.13190 0.15354 0.00000 0.06801
|
|
226 14F-2 0.01456 0.00000 0.00000 0.22096 0.00000
|
|
227 14F+3 -0.33755 0.00000 0.00000 0.14627 0.00000
|
|
228 14F-3 0.00000 0.16764 0.09083 0.00000 -0.09474
|
|
229 15G 0 0.00000 -0.04395 0.08883 0.00000 -0.05479
|
|
230 15G+1 0.05177 0.00000 0.00000 -0.04587 0.00000
|
|
231 15G-1 0.00000 0.26619 -0.17440 0.00000 0.23451
|
|
232 15G+2 0.00000 0.07285 -0.00698 0.00000 0.07550
|
|
233 15G-2 0.26998 0.00000 0.00000 0.17802 0.00000
|
|
234 15G+3 0.05707 0.00000 0.00000 0.12543 0.00000
|
|
235 15G-3 0.00000 0.05909 0.01458 0.00000 -0.02332
|
|
236 15G+4 0.00000 -0.01350 -0.02455 0.00000 -0.01475
|
|
237 15G-4 0.32071 0.00000 0.00000 -0.05823 0.00000
|
|
238 4 H 1S 0.00000 0.22488 0.06159 0.00000 -0.03607
|
|
239 2S 0.00000 -0.39557 0.26844 0.00000 0.46195
|
|
240 3S 0.00000 -1.46583 -3.33191 0.00000 -2.91408
|
|
241 4S 0.00000 0.28814 -0.85234 0.00000 -1.47640
|
|
242 5S 0.00000 0.12286 0.26072 0.00000 0.00223
|
|
243 6PX 0.17317 0.00000 0.00000 0.00926 0.00000
|
|
244 6PY 0.00000 -0.30896 -0.03504 0.00000 -0.03620
|
|
245 6PZ 0.00000 -0.15717 0.00917 0.00000 0.37322
|
|
246 7PX -0.08862 0.00000 0.00000 0.09587 0.00000
|
|
247 7PY 0.00000 0.20982 0.07534 0.00000 0.13824
|
|
248 7PZ 0.00000 -0.06573 0.03876 0.00000 -0.23133
|
|
249 8PX -0.49865 0.00000 0.00000 -0.74140 0.00000
|
|
250 8PY 0.00000 -2.11625 -1.76990 0.00000 -1.39372
|
|
251 8PZ 0.00000 1.49073 -0.14207 0.00000 -0.36992
|
|
252 9PX -0.09025 0.00000 0.00000 -0.18290 0.00000
|
|
253 9PY 0.00000 -0.18069 -0.47657 0.00000 -0.74479
|
|
254 9PZ 0.00000 0.47034 -0.23128 0.00000 -0.24882
|
|
255 10D 0 0.00000 -0.27329 0.07881 0.00000 0.25643
|
|
256 10D+1 -0.02018 0.00000 0.00000 0.18295 0.00000
|
|
257 10D-1 0.00000 -0.52128 -0.21639 0.00000 0.27109
|
|
258 10D+2 0.00000 -0.05227 -0.10337 0.00000 -0.05163
|
|
259 10D-2 0.33408 0.00000 0.00000 0.15100 0.00000
|
|
260 11D 0 0.00000 0.87033 -0.08553 0.00000 -0.21090
|
|
261 11D+1 0.10556 0.00000 0.00000 -0.39354 0.00000
|
|
262 11D-1 0.00000 0.66665 0.24747 0.00000 -0.33916
|
|
263 11D+2 0.00000 0.60817 0.39938 0.00000 0.29151
|
|
264 11D-2 -0.61187 0.00000 0.00000 -0.32944 0.00000
|
|
265 12D 0 0.00000 0.71345 0.15204 0.00000 0.24290
|
|
266 12D+1 0.04530 0.00000 0.00000 -0.18123 0.00000
|
|
267 12D-1 0.00000 0.35367 0.09409 0.00000 -0.11980
|
|
268 12D+2 0.00000 0.48652 0.30399 0.00000 0.29243
|
|
269 12D-2 -0.24356 0.00000 0.00000 -0.29517 0.00000
|
|
270 13F 0 0.00000 0.21049 -0.00065 0.00000 -0.09122
|
|
271 13F+1 0.04239 0.00000 0.00000 -0.05604 0.00000
|
|
272 13F-1 0.00000 0.04760 -0.10525 0.00000 0.04321
|
|
273 13F+2 0.00000 0.15133 0.08661 0.00000 -0.00020
|
|
274 13F-2 0.09879 0.00000 0.00000 -0.07262 0.00000
|
|
275 13F+3 0.10018 0.00000 0.00000 0.01715 0.00000
|
|
276 13F-3 0.00000 0.08909 0.02719 0.00000 0.04438
|
|
277 14F 0 0.00000 -0.01604 -0.30970 0.00000 -0.01553
|
|
278 14F+1 0.21115 0.00000 0.00000 -0.10410 0.00000
|
|
279 14F-1 0.00000 0.52452 0.09337 0.00000 -0.10574
|
|
280 14F+2 0.00000 -0.13190 -0.15354 0.00000 0.06801
|
|
281 14F-2 0.01456 0.00000 0.00000 -0.22096 0.00000
|
|
282 14F+3 0.33755 0.00000 0.00000 0.14627 0.00000
|
|
283 14F-3 0.00000 0.16764 0.09083 0.00000 0.09474
|
|
284 15G 0 0.00000 0.04395 -0.08883 0.00000 -0.05479
|
|
285 15G+1 -0.05177 0.00000 0.00000 -0.04587 0.00000
|
|
286 15G-1 0.00000 0.26619 -0.17440 0.00000 -0.23451
|
|
287 15G+2 0.00000 -0.07285 0.00698 0.00000 0.07550
|
|
288 15G-2 0.26998 0.00000 0.00000 -0.17802 0.00000
|
|
289 15G+3 -0.05707 0.00000 0.00000 0.12543 0.00000
|
|
290 15G-3 0.00000 0.05909 0.01458 0.00000 0.02332
|
|
291 15G+4 0.00000 0.01350 0.02455 0.00000 -0.01475
|
|
292 15G-4 0.32071 0.00000 0.00000 0.05823 0.00000
|
|
256 257 258 259 260
|
|
(B2)--V (B1)--V (A2)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 17.24613 17.28296 17.37463 17.61397 17.75925
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00383
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.05378
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.33113
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.98142
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -1.58666
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 -0.52239
|
|
7 7PX 0.00000 0.14408 0.00000 0.00000 0.00000
|
|
8 7PY 0.02376 0.00000 0.00000 -0.04353 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.39473
|
|
10 8PX 0.00000 -0.30023 0.00000 0.00000 0.00000
|
|
11 8PY -0.27869 0.00000 0.00000 0.13314 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.77532
|
|
13 9PX 0.00000 0.40978 0.00000 0.00000 0.00000
|
|
14 9PY 0.84909 0.00000 0.00000 -0.15383 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.72898
|
|
16 10PX 0.00000 0.31701 0.00000 0.00000 0.00000
|
|
17 10PY 2.45778 0.00000 0.00000 -0.21743 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.70597
|
|
19 11PX 0.00000 0.02442 0.00000 0.00000 0.00000
|
|
20 11PY 0.01000 0.00000 0.00000 -0.26986 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.06795
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.05782
|
|
23 12D+1 0.00000 0.01409 0.00000 0.00000 0.00000
|
|
24 12D-1 -0.05526 0.00000 0.00000 -0.00528 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 -0.00033
|
|
26 12D-2 0.00000 0.00000 0.00598 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.08699
|
|
28 13D+1 0.00000 0.06973 0.00000 0.00000 0.00000
|
|
29 13D-1 0.18649 0.00000 0.00000 -0.13055 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00017
|
|
31 13D-2 0.00000 0.00000 -0.00533 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 -0.26710
|
|
33 14D+1 0.00000 -0.33289 0.00000 0.00000 0.00000
|
|
34 14D-1 -1.44744 0.00000 0.00000 0.52680 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 -0.03193
|
|
36 14D-2 0.00000 0.00000 0.00346 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 -0.20648
|
|
38 15D+1 0.00000 -0.23556 0.00000 0.00000 0.00000
|
|
39 15D-1 -1.46728 0.00000 0.00000 0.58351 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.21134
|
|
41 15D-2 0.00000 0.00000 0.15947 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.11565
|
|
43 16F+1 0.00000 0.09633 0.00000 0.00000 0.00000
|
|
44 16F-1 0.18865 0.00000 0.00000 -0.18022 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.03516
|
|
46 16F-2 0.00000 0.00000 -0.00574 0.00000 0.00000
|
|
47 16F+3 0.00000 -0.08432 0.00000 0.00000 0.00000
|
|
48 16F-3 0.01259 0.00000 0.00000 -0.03494 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 -0.10461
|
|
50 17F+1 0.00000 0.02154 0.00000 0.00000 0.00000
|
|
51 17F-1 0.44426 0.00000 0.00000 -0.02951 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 -0.02706
|
|
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54 17F+3 0.00000 0.01800 0.00000 0.00000 0.00000
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55 17F-3 -0.00369 0.00000 0.00000 -0.00501 0.00000
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56 18F 0 0.00000 0.00000 0.00000 0.00000 0.07453
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57 18F+1 0.00000 0.21805 0.00000 0.00000 0.00000
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58 18F-1 1.03867 0.00000 0.00000 -0.68289 0.00000
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59 18F+2 0.00000 0.00000 0.00000 0.00000 -0.12079
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60 18F-2 0.00000 0.00000 -0.06668 0.00000 0.00000
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61 18F+3 0.00000 0.03527 0.00000 0.00000 0.00000
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62 18F-3 0.02720 0.00000 0.00000 0.06952 0.00000
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63 19G 0 0.00000 0.00000 0.00000 0.00000 0.01383
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64 19G+1 0.00000 0.00394 0.00000 0.00000 0.00000
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65 19G-1 0.08612 0.00000 0.00000 -0.03234 0.00000
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66 19G+2 0.00000 0.00000 0.00000 0.00000 0.02383
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67 19G-2 0.00000 0.00000 -0.00254 0.00000 0.00000
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68 19G+3 0.00000 0.00440 0.00000 0.00000 0.00000
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69 19G-3 -0.01558 0.00000 0.00000 -0.14673 0.00000
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70 19G+4 0.00000 0.00000 0.00000 0.00000 -0.00363
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71 19G-4 0.00000 0.00000 0.06749 0.00000 0.00000
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72 20G 0 0.00000 0.00000 0.00000 0.00000 0.06765
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73 20G+1 0.00000 -0.12127 0.00000 0.00000 0.00000
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74 20G-1 -0.66420 0.00000 0.00000 0.39410 0.00000
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75 20G+2 0.00000 0.00000 0.00000 0.00000 0.07881
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76 20G-2 0.00000 0.00000 0.04348 0.00000 0.00000
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77 20G+3 0.00000 -0.00379 0.00000 0.00000 0.00000
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78 20G-3 -0.02960 0.00000 0.00000 0.04407 0.00000
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79 20G+4 0.00000 0.00000 0.00000 0.00000 -0.00555
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80 20G-4 0.00000 0.00000 -0.00542 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 -0.02788
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82 21H+1 0.00000 0.11149 0.00000 0.00000 0.00000
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83 21H-1 0.46844 0.00000 0.00000 -0.41311 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 -0.05706
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85 21H-2 0.00000 0.00000 -0.03974 0.00000 0.00000
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86 21H+3 0.00000 0.01872 0.00000 0.00000 0.00000
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87 21H-3 0.07632 0.00000 0.00000 -0.04795 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.02159
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89 21H-4 0.00000 0.00000 -0.01549 0.00000 0.00000
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90 21H+5 0.00000 -0.00193 0.00000 0.00000 0.00000
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91 21H-5 0.00766 0.00000 0.00000 0.00075 0.00000
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92 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00176
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93 2S 0.00000 0.00000 0.00000 0.00000 0.00989
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94 3S 0.00000 0.00000 0.00000 0.00000 0.00434
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95 4S 0.00000 0.00000 0.00000 0.00000 0.33349
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96 5S 0.00000 0.00000 0.00000 0.00000 0.03633
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97 6S 0.00000 0.00000 0.00000 0.00000 -0.04614
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98 7PX 0.00000 -0.20052 0.00000 0.00000 0.00000
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99 7PY -0.10181 0.00000 0.00000 -0.16245 0.00000
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100 7PZ 0.00000 0.00000 0.00000 0.00000 -0.14168
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101 8PX 0.00000 -0.35816 0.00000 0.00000 0.00000
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102 8PY 0.00909 0.00000 0.00000 -0.02405 0.00000
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103 8PZ 0.00000 0.00000 0.00000 0.00000 -0.75859
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104 9PX 0.00000 5.41764 0.00000 0.00000 0.00000
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105 9PY 3.23083 0.00000 0.00000 1.40333 0.00000
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106 9PZ 0.00000 0.00000 0.00000 0.00000 7.36132
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107 10PX 0.00000 0.79447 0.00000 0.00000 0.00000
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108 10PY -1.17215 0.00000 0.00000 -0.04461 0.00000
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109 10PZ 0.00000 0.00000 0.00000 0.00000 1.85211
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110 11PX 0.00000 0.02284 0.00000 0.00000 0.00000
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111 11PY 0.32919 0.00000 0.00000 0.38325 0.00000
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112 11PZ 0.00000 0.00000 0.00000 0.00000 0.01609
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113 12D 0 0.00000 0.00000 0.00000 0.00000 0.53249
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114 12D+1 0.00000 0.45724 0.00000 0.00000 0.00000
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115 12D-1 0.47835 0.00000 0.00000 -0.54866 0.00000
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116 12D+2 0.00000 0.00000 0.00000 0.00000 0.28018
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117 12D-2 0.00000 0.00000 -0.54362 0.00000 0.00000
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118 13D 0 0.00000 0.00000 0.00000 0.00000 -0.91616
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119 13D+1 0.00000 -0.88841 0.00000 0.00000 0.00000
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120 13D-1 -1.01767 0.00000 0.00000 1.18760 0.00000
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121 13D+2 0.00000 0.00000 0.00000 0.00000 -0.53169
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122 13D-2 0.00000 0.00000 1.06218 0.00000 0.00000
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123 14D 0 0.00000 0.00000 0.00000 0.00000 -5.20918
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124 14D+1 0.00000 -3.41230 0.00000 0.00000 0.00000
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125 14D-1 -2.40224 0.00000 0.00000 4.01470 0.00000
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126 14D+2 0.00000 0.00000 0.00000 0.00000 -2.84115
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127 14D-2 0.00000 0.00000 4.63910 0.00000 0.00000
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128 15D 0 0.00000 0.00000 0.00000 0.00000 -0.88137
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129 15D+1 0.00000 -0.38869 0.00000 0.00000 0.00000
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130 15D-1 -0.10587 0.00000 0.00000 0.55765 0.00000
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131 15D+2 0.00000 0.00000 0.00000 0.00000 -0.53988
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132 15D-2 0.00000 0.00000 0.50861 0.00000 0.00000
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133 16F 0 0.00000 0.00000 0.00000 0.00000 -0.03289
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134 16F+1 0.00000 -0.03842 0.00000 0.00000 0.00000
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135 16F-1 0.07217 0.00000 0.00000 0.18000 0.00000
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136 16F+2 0.00000 0.00000 0.00000 0.00000 0.03568
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137 16F-2 0.00000 0.00000 0.07136 0.00000 0.00000
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138 16F+3 0.00000 0.06568 0.00000 0.00000 0.00000
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139 16F-3 -0.01372 0.00000 0.00000 0.00774 0.00000
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140 17F 0 0.00000 0.00000 0.00000 0.00000 0.80325
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141 17F+1 0.00000 0.17720 0.00000 0.00000 0.00000
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142 17F-1 -2.81456 0.00000 0.00000 -2.01394 0.00000
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143 17F+2 0.00000 0.00000 0.00000 0.00000 -0.53176
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144 17F-2 0.00000 0.00000 -2.23368 0.00000 0.00000
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145 17F+3 0.00000 -2.20936 0.00000 0.00000 0.00000
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146 17F-3 -0.88639 0.00000 0.00000 -0.86018 0.00000
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147 18F 0 0.00000 0.00000 0.00000 0.00000 0.82483
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148 18F+1 0.00000 0.05537 0.00000 0.00000 0.00000
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149 18F-1 -1.50763 0.00000 0.00000 -2.29738 0.00000
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150 18F+2 0.00000 0.00000 0.00000 0.00000 -0.27604
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151 18F-2 0.00000 0.00000 -1.35967 0.00000 0.00000
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152 18F+3 0.00000 -1.13546 0.00000 0.00000 0.00000
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153 18F-3 -0.40694 0.00000 0.00000 -0.75222 0.00000
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|
154 19G 0 0.00000 0.00000 0.00000 0.00000 0.25459
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|
155 19G+1 0.00000 0.02328 0.00000 0.00000 0.00000
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|
156 19G-1 0.06014 0.00000 0.00000 0.67381 0.00000
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157 19G+2 0.00000 0.00000 0.00000 0.00000 0.46566
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|
158 19G-2 0.00000 0.00000 0.19969 0.00000 0.00000
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159 19G+3 0.00000 0.57668 0.00000 0.00000 0.00000
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|
160 19G-3 0.19878 0.00000 0.00000 0.04250 0.00000
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161 19G+4 0.00000 0.00000 0.00000 0.00000 0.19670
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|
162 19G-4 0.00000 0.00000 -0.37075 0.00000 0.00000
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163 20G 0 0.00000 0.00000 0.00000 0.00000 0.37294
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|
164 20G+1 0.00000 0.06653 0.00000 0.00000 0.00000
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|
165 20G-1 0.87810 0.00000 0.00000 0.53217 0.00000
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|
166 20G+2 0.00000 0.00000 0.00000 0.00000 1.02537
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|
167 20G-2 0.00000 0.00000 0.38351 0.00000 0.00000
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|
168 20G+3 0.00000 1.05690 0.00000 0.00000 0.00000
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|
169 20G-3 0.30438 0.00000 0.00000 -0.02714 0.00000
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|
170 20G+4 0.00000 0.00000 0.00000 0.00000 0.44215
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|
171 20G-4 0.00000 0.00000 -0.79303 0.00000 0.00000
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|
172 21H 0 0.00000 0.00000 0.00000 0.00000 -0.41419
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|
173 21H+1 0.00000 -0.13319 0.00000 0.00000 0.00000
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|
174 21H-1 -1.11659 0.00000 0.00000 0.32102 0.00000
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|
175 21H+2 0.00000 0.00000 0.00000 0.00000 -0.46532
|
|
176 21H-2 0.00000 0.00000 -0.00726 0.00000 0.00000
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|
177 21H+3 0.00000 -0.24210 0.00000 0.00000 0.00000
|
|
178 21H-3 -0.18008 0.00000 0.00000 0.25994 0.00000
|
|
179 21H+4 0.00000 0.00000 0.00000 0.00000 -0.04475
|
|
180 21H-4 0.00000 0.00000 0.31636 0.00000 0.00000
|
|
181 21H+5 0.00000 0.20909 0.00000 0.00000 0.00000
|
|
182 21H-5 -0.09124 0.00000 0.00000 0.15597 0.00000
|
|
183 3 H 1S 0.20981 0.00000 0.00000 -0.04643 -0.00041
|
|
184 2S -0.81857 0.00000 0.00000 0.07385 -0.02980
|
|
185 3S -1.70880 0.00000 0.00000 1.81203 0.40163
|
|
186 4S 0.05805 0.00000 0.00000 0.53645 0.32991
|
|
187 5S -0.19907 0.00000 0.00000 -0.27379 -0.00716
|
|
188 6PX 0.00000 -0.93522 -1.01999 0.00000 0.00000
|
|
189 6PY 0.42419 0.00000 0.00000 -0.67752 -0.46696
|
|
190 6PZ -0.42818 0.00000 0.00000 -0.68544 -0.86033
|
|
191 7PX 0.00000 1.54472 1.67261 0.00000 0.00000
|
|
192 7PY -0.04924 0.00000 0.00000 1.04609 0.85369
|
|
193 7PZ 0.54337 0.00000 0.00000 1.24481 1.50000
|
|
194 8PX 0.00000 -4.03949 -4.11210 0.00000 0.00000
|
|
195 8PY 0.17632 0.00000 0.00000 -3.14994 -2.76894
|
|
196 8PZ -2.93067 0.00000 0.00000 -2.85427 -3.89053
|
|
197 9PX 0.00000 -0.91760 -0.90457 0.00000 0.00000
|
|
198 9PY -0.09862 0.00000 0.00000 -0.89743 -0.94203
|
|
199 9PZ -0.45151 0.00000 0.00000 -0.75097 -1.18865
|
|
200 10D 0 0.32240 0.00000 0.00000 0.42459 0.51536
|
|
201 10D+1 0.00000 0.33336 0.36640 0.00000 0.00000
|
|
202 10D-1 -0.17022 0.00000 0.00000 -0.19536 -0.26409
|
|
203 10D+2 0.50240 0.00000 0.00000 0.20639 0.31030
|
|
204 10D-2 0.00000 -0.57043 -0.53122 0.00000 0.00000
|
|
205 11D 0 -0.65644 0.00000 0.00000 -1.17447 -1.41034
|
|
206 11D+1 0.00000 -0.86483 -0.89165 0.00000 0.00000
|
|
207 11D-1 0.97558 0.00000 0.00000 0.42138 0.67787
|
|
208 11D+2 -0.77548 0.00000 0.00000 -0.67999 -0.85327
|
|
209 11D-2 0.00000 1.43578 1.34012 0.00000 0.00000
|
|
210 12D 0 -0.64111 0.00000 0.00000 -1.54459 -1.80640
|
|
211 12D+1 0.00000 -1.05803 -0.98753 0.00000 0.00000
|
|
212 12D-1 0.80648 0.00000 0.00000 0.44861 1.20675
|
|
213 12D+2 -0.16088 0.00000 0.00000 -0.93139 -1.25689
|
|
214 12D-2 0.00000 1.62721 1.64407 0.00000 0.00000
|
|
215 13F 0 0.22445 0.00000 0.00000 -0.08770 -0.05739
|
|
216 13F+1 0.00000 -0.00847 -0.02526 0.00000 0.00000
|
|
217 13F-1 0.10891 0.00000 0.00000 0.17772 0.15492
|
|
218 13F+2 0.19753 0.00000 0.00000 0.03534 -0.03867
|
|
219 13F-2 0.00000 0.13119 0.07178 0.00000 0.00000
|
|
220 13F+3 0.00000 0.09351 0.11845 0.00000 0.00000
|
|
221 13F-3 0.12084 0.00000 0.00000 0.08573 0.05873
|
|
222 14F 0 0.18089 0.00000 0.00000 -0.34595 -0.20534
|
|
223 14F+1 0.00000 -0.12812 -0.11289 0.00000 0.00000
|
|
224 14F-1 0.63018 0.00000 0.00000 0.87677 1.17701
|
|
225 14F+2 0.18649 0.00000 0.00000 -0.05801 0.22740
|
|
226 14F-2 0.00000 0.84116 0.86067 0.00000 0.00000
|
|
227 14F+3 0.00000 0.86647 0.78950 0.00000 0.00000
|
|
228 14F-3 0.34504 0.00000 0.00000 0.30593 0.57330
|
|
229 15G 0 0.32426 0.00000 0.00000 0.15090 0.21619
|
|
230 15G+1 0.00000 0.08805 0.06359 0.00000 0.00000
|
|
231 15G-1 -0.17749 0.00000 0.00000 0.36999 0.30752
|
|
232 15G+2 0.33333 0.00000 0.00000 0.29637 0.37571
|
|
233 15G-2 0.00000 0.17309 0.15484 0.00000 0.00000
|
|
234 15G+3 0.00000 0.44660 0.42357 0.00000 0.00000
|
|
235 15G-3 -0.03417 0.00000 0.00000 0.04269 0.03910
|
|
236 15G+4 0.24368 0.00000 0.00000 0.10940 0.21473
|
|
237 15G-4 0.00000 -0.34613 -0.32126 0.00000 0.00000
|
|
238 4 H 1S -0.20981 0.00000 0.00000 0.04643 -0.00041
|
|
239 2S 0.81857 0.00000 0.00000 -0.07385 -0.02980
|
|
240 3S 1.70880 0.00000 0.00000 -1.81203 0.40163
|
|
241 4S -0.05805 0.00000 0.00000 -0.53645 0.32991
|
|
242 5S 0.19907 0.00000 0.00000 0.27379 -0.00716
|
|
243 6PX 0.00000 -0.93522 1.01999 0.00000 0.00000
|
|
244 6PY 0.42419 0.00000 0.00000 -0.67752 0.46696
|
|
245 6PZ 0.42818 0.00000 0.00000 0.68544 -0.86033
|
|
246 7PX 0.00000 1.54472 -1.67261 0.00000 0.00000
|
|
247 7PY -0.04924 0.00000 0.00000 1.04609 -0.85369
|
|
248 7PZ -0.54337 0.00000 0.00000 -1.24481 1.50000
|
|
249 8PX 0.00000 -4.03949 4.11210 0.00000 0.00000
|
|
250 8PY 0.17632 0.00000 0.00000 -3.14994 2.76894
|
|
251 8PZ 2.93067 0.00000 0.00000 2.85427 -3.89053
|
|
252 9PX 0.00000 -0.91760 0.90457 0.00000 0.00000
|
|
253 9PY -0.09862 0.00000 0.00000 -0.89743 0.94203
|
|
254 9PZ 0.45151 0.00000 0.00000 0.75097 -1.18865
|
|
255 10D 0 -0.32240 0.00000 0.00000 -0.42459 0.51536
|
|
256 10D+1 0.00000 0.33336 -0.36640 0.00000 0.00000
|
|
257 10D-1 -0.17022 0.00000 0.00000 -0.19536 0.26409
|
|
258 10D+2 -0.50240 0.00000 0.00000 -0.20639 0.31030
|
|
259 10D-2 0.00000 0.57043 -0.53122 0.00000 0.00000
|
|
260 11D 0 0.65644 0.00000 0.00000 1.17447 -1.41034
|
|
261 11D+1 0.00000 -0.86483 0.89165 0.00000 0.00000
|
|
262 11D-1 0.97558 0.00000 0.00000 0.42138 -0.67787
|
|
263 11D+2 0.77548 0.00000 0.00000 0.67999 -0.85327
|
|
264 11D-2 0.00000 -1.43578 1.34012 0.00000 0.00000
|
|
265 12D 0 0.64111 0.00000 0.00000 1.54459 -1.80640
|
|
266 12D+1 0.00000 -1.05803 0.98753 0.00000 0.00000
|
|
267 12D-1 0.80648 0.00000 0.00000 0.44861 -1.20675
|
|
268 12D+2 0.16088 0.00000 0.00000 0.93139 -1.25689
|
|
269 12D-2 0.00000 -1.62721 1.64407 0.00000 0.00000
|
|
270 13F 0 -0.22445 0.00000 0.00000 0.08770 -0.05739
|
|
271 13F+1 0.00000 -0.00847 0.02526 0.00000 0.00000
|
|
272 13F-1 0.10891 0.00000 0.00000 0.17772 -0.15492
|
|
273 13F+2 -0.19753 0.00000 0.00000 -0.03534 -0.03867
|
|
274 13F-2 0.00000 -0.13119 0.07178 0.00000 0.00000
|
|
275 13F+3 0.00000 0.09351 -0.11845 0.00000 0.00000
|
|
276 13F-3 0.12084 0.00000 0.00000 0.08573 -0.05873
|
|
277 14F 0 -0.18089 0.00000 0.00000 0.34595 -0.20534
|
|
278 14F+1 0.00000 -0.12812 0.11289 0.00000 0.00000
|
|
279 14F-1 0.63018 0.00000 0.00000 0.87677 -1.17701
|
|
280 14F+2 -0.18649 0.00000 0.00000 0.05801 0.22740
|
|
281 14F-2 0.00000 -0.84116 0.86067 0.00000 0.00000
|
|
282 14F+3 0.00000 0.86647 -0.78950 0.00000 0.00000
|
|
283 14F-3 0.34504 0.00000 0.00000 0.30593 -0.57330
|
|
284 15G 0 -0.32426 0.00000 0.00000 -0.15090 0.21619
|
|
285 15G+1 0.00000 0.08805 -0.06359 0.00000 0.00000
|
|
286 15G-1 -0.17749 0.00000 0.00000 0.36999 -0.30752
|
|
287 15G+2 -0.33333 0.00000 0.00000 -0.29637 0.37571
|
|
288 15G-2 0.00000 -0.17309 0.15484 0.00000 0.00000
|
|
289 15G+3 0.00000 0.44660 -0.42357 0.00000 0.00000
|
|
290 15G-3 -0.03417 0.00000 0.00000 0.04269 -0.03910
|
|
291 15G+4 -0.24368 0.00000 0.00000 -0.10940 0.21473
|
|
292 15G-4 0.00000 0.34613 -0.32126 0.00000 0.00000
|
|
261 262 263 264 265
|
|
(B1)--V (A2)--V (A1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 17.80943 17.86699 18.22510 18.39461 18.50646
|
|
1 1 O 1S 0.00000 0.00000 0.00383 0.00000 -0.00744
|
|
2 2S 0.00000 0.00000 0.04033 0.00000 -0.02316
|
|
3 3S 0.00000 0.00000 0.41142 0.00000 -0.26107
|
|
4 4S 0.00000 0.00000 -2.83491 0.00000 1.79653
|
|
5 5S 0.00000 0.00000 7.65708 0.00000 -6.75762
|
|
6 6S 0.00000 0.00000 3.44521 0.00000 -2.95459
|
|
7 7PX -0.02887 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 -0.05497 0.00000
|
|
9 7PZ 0.00000 0.00000 -1.03079 0.00000 0.78596
|
|
10 8PX 0.03459 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.15682 0.00000
|
|
12 8PZ 0.00000 0.00000 2.46939 0.00000 -1.82275
|
|
13 9PX -0.05979 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 -0.34489 0.00000
|
|
15 9PZ 0.00000 0.00000 -3.85042 0.00000 3.14588
|
|
16 10PX 0.31643 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 -2.29776 0.00000
|
|
18 10PZ 0.00000 0.00000 -4.61035 0.00000 3.32607
|
|
19 11PX -0.04946 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 -0.21059 0.00000
|
|
21 11PZ 0.00000 0.00000 -0.51947 0.00000 0.30901
|
|
22 12D 0 0.00000 0.00000 -0.07581 0.00000 0.13158
|
|
23 12D+1 -0.01304 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 -0.02398 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00142 0.00000 0.02532
|
|
26 12D-2 0.00000 0.00436 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 -0.36873 0.00000 0.16287
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|
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93 2S 0.00000 0.00000 0.20033 0.00000 0.31491
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94 3S 0.00000 0.00000 2.04216 0.00000 2.89893
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95 4S 0.00000 0.00000 -5.88276 0.00000 -7.82512
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96 5S 0.00000 0.00000 -7.17344 0.00000 -7.42522
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97 6S 0.00000 0.00000 -1.31808 0.00000 -1.81736
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99 7PY 0.00000 0.00000 0.00000 -0.40766 0.00000
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100 7PZ 0.00000 0.00000 0.07440 0.00000 -0.47512
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101 8PX -0.18584 0.00000 0.00000 0.00000 0.00000
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102 8PY 0.00000 0.00000 0.00000 0.68691 0.00000
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103 8PZ 0.00000 0.00000 -0.47309 0.00000 0.33213
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104 9PX 2.89551 0.00000 0.00000 0.00000 0.00000
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105 9PY 0.00000 0.00000 0.00000 5.79637 0.00000
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106 9PZ 0.00000 0.00000 -2.28219 0.00000 12.67223
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107 10PX -0.15095 0.00000 0.00000 0.00000 0.00000
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108 10PY 0.00000 0.00000 0.00000 3.01437 0.00000
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109 10PZ 0.00000 0.00000 -0.51626 0.00000 3.83785
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110 11PX 0.14962 0.00000 0.00000 0.00000 0.00000
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111 11PY 0.00000 0.00000 0.00000 0.01710 0.00000
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112 11PZ 0.00000 0.00000 0.14885 0.00000 0.28342
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115 12D-1 0.00000 0.00000 0.00000 -0.32692 0.00000
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116 12D+2 0.00000 0.00000 0.26565 0.00000 -0.10894
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117 12D-2 0.00000 -0.83280 0.00000 0.00000 0.00000
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118 13D 0 0.00000 0.00000 -1.80348 0.00000 -0.53311
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119 13D+1 -1.03399 0.00000 0.00000 0.00000 0.00000
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120 13D-1 0.00000 0.00000 0.00000 0.16241 0.00000
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121 13D+2 0.00000 0.00000 -0.03527 0.00000 1.27358
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122 13D-2 0.00000 1.44685 0.00000 0.00000 0.00000
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123 14D 0 0.00000 0.00000 -4.73135 0.00000 2.77620
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124 14D+1 -1.67556 0.00000 0.00000 0.00000 0.00000
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125 14D-1 0.00000 0.00000 0.00000 1.20387 0.00000
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126 14D+2 0.00000 0.00000 -1.89847 0.00000 2.98415
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127 14D-2 0.00000 2.46791 0.00000 0.00000 0.00000
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128 15D 0 0.00000 0.00000 -0.42269 0.00000 0.51888
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129 15D+1 -0.04954 0.00000 0.00000 0.00000 0.00000
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130 15D-1 0.00000 0.00000 0.00000 0.08224 0.00000
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131 15D+2 0.00000 0.00000 0.07240 0.00000 0.78153
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134 16F+1 -0.11547 0.00000 0.00000 0.00000 0.00000
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135 16F-1 0.00000 0.00000 0.00000 0.41514 0.00000
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136 16F+2 0.00000 0.00000 -0.17172 0.00000 -0.33974
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137 16F-2 0.00000 0.01687 0.00000 0.00000 0.00000
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138 16F+3 0.07089 0.00000 0.00000 0.00000 0.00000
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139 16F-3 0.00000 0.00000 0.00000 -0.04634 0.00000
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140 17F 0 0.00000 0.00000 -0.04473 0.00000 0.29792
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141 17F+1 0.30192 0.00000 0.00000 0.00000 0.00000
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142 17F-1 0.00000 0.00000 0.00000 -2.34666 0.00000
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143 17F+2 0.00000 0.00000 -0.14623 0.00000 -1.35188
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144 17F-2 0.00000 -1.82903 0.00000 0.00000 0.00000
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145 17F+3 -1.82012 0.00000 0.00000 0.00000 0.00000
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146 17F-3 0.00000 0.00000 0.00000 -1.14994 0.00000
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147 18F 0 0.00000 0.00000 -0.25914 0.00000 0.05602
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148 18F+1 0.03392 0.00000 0.00000 0.00000 0.00000
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149 18F-1 0.00000 0.00000 0.00000 1.00350 0.00000
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150 18F+2 0.00000 0.00000 -0.20689 0.00000 -0.81153
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151 18F-2 0.00000 -0.15996 0.00000 0.00000 0.00000
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152 18F+3 -0.32016 0.00000 0.00000 0.00000 0.00000
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153 18F-3 0.00000 0.00000 0.00000 -0.14889 0.00000
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154 19G 0 0.00000 0.00000 0.10627 0.00000 0.20819
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155 19G+1 -0.00782 0.00000 0.00000 0.00000 0.00000
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156 19G-1 0.00000 0.00000 0.00000 0.69809 0.00000
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157 19G+2 0.00000 0.00000 0.35899 0.00000 0.43276
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158 19G-2 0.00000 0.34531 0.00000 0.00000 0.00000
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159 19G+3 0.74285 0.00000 0.00000 0.00000 0.00000
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160 19G-3 0.00000 0.00000 0.00000 0.10838 0.00000
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161 19G+4 0.00000 0.00000 0.19713 0.00000 0.06567
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162 19G-4 0.00000 -0.61809 0.00000 0.00000 0.00000
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163 20G 0 0.00000 0.00000 0.46067 0.00000 0.20685
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164 20G+1 0.20354 0.00000 0.00000 0.00000 0.00000
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165 20G-1 0.00000 0.00000 0.00000 1.04362 0.00000
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166 20G+2 0.00000 0.00000 0.71843 0.00000 0.05354
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167 20G-2 0.00000 0.40816 0.00000 0.00000 0.00000
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168 20G+3 0.89788 0.00000 0.00000 0.00000 0.00000
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169 20G-3 0.00000 0.00000 0.00000 0.12096 0.00000
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170 20G+4 0.00000 0.00000 0.52674 0.00000 -0.01914
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171 20G-4 0.00000 -0.63883 0.00000 0.00000 0.00000
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172 21H 0 0.00000 0.00000 -0.26239 0.00000 -0.59507
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173 21H+1 -0.20963 0.00000 0.00000 0.00000 0.00000
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174 21H-1 0.00000 0.00000 0.00000 0.14191 0.00000
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175 21H+2 0.00000 0.00000 -0.51553 0.00000 -0.59742
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176 21H-2 0.00000 0.20375 0.00000 0.00000 0.00000
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177 21H+3 -0.54615 0.00000 0.00000 0.00000 0.00000
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178 21H-3 0.00000 0.00000 0.00000 0.43625 0.00000
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179 21H+4 0.00000 0.00000 -0.18577 0.00000 -0.15372
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180 21H-4 0.00000 0.67790 0.00000 0.00000 0.00000
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181 21H+5 0.35180 0.00000 0.00000 0.00000 0.00000
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182 21H-5 0.00000 0.00000 0.00000 0.18343 0.00000
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183 3 H 1S 0.00000 0.00000 0.07007 -0.01787 0.02381
|
|
184 2S 0.00000 0.00000 -0.51194 0.55445 -1.77170
|
|
185 3S 0.00000 0.00000 0.91492 -3.00200 9.85995
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|
186 4S 0.00000 0.00000 0.92522 -1.99171 3.62912
|
|
187 5S 0.00000 0.00000 0.10408 0.07169 0.22044
|
|
188 6PX 0.92083 0.83821 0.00000 0.00000 0.00000
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|
189 6PY 0.00000 0.00000 0.15793 0.40142 0.34801
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|
190 6PZ 0.00000 0.00000 0.21713 0.82247 0.46551
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191 7PX -1.02734 -0.90560 0.00000 0.00000 0.00000
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|
192 7PY 0.00000 0.00000 0.09640 -0.73023 0.16439
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|
193 7PZ 0.00000 0.00000 -0.27958 -0.83823 -1.15084
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194 8PX -1.49260 -1.54434 0.00000 0.00000 0.00000
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|
195 8PY 0.00000 0.00000 -1.71515 0.85916 -5.27769
|
|
196 8PZ 0.00000 0.00000 -1.37383 -1.93923 3.40346
|
|
197 9PX -0.31307 -0.27591 0.00000 0.00000 0.00000
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198 9PY 0.00000 0.00000 -0.70694 0.82520 -2.08561
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199 9PZ 0.00000 0.00000 -0.12897 -0.71162 1.21805
|
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200 10D 0 0.00000 0.00000 0.32352 0.37033 -0.03308
|
|
201 10D+1 0.23182 0.24597 0.00000 0.00000 0.00000
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|
202 10D-1 0.00000 0.00000 0.02913 -0.43553 0.51031
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|
203 10D+2 0.00000 0.00000 0.25960 0.12165 0.36422
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|
204 10D-2 -0.39133 -0.40675 0.00000 0.00000 0.00000
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|
205 11D 0 0.00000 0.00000 -1.11882 -1.29983 -0.48221
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206 11D+1 -0.82485 -0.90117 0.00000 0.00000 0.00000
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|
207 11D-1 0.00000 0.00000 0.22295 1.24589 -1.14427
|
|
208 11D+2 0.00000 0.00000 -0.77154 -0.50216 -1.39337
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|
209 11D-2 1.41289 1.40691 0.00000 0.00000 0.00000
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|
210 12D 0 0.00000 0.00000 -0.84088 -0.29944 -0.07309
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|
211 12D+1 -0.28699 -0.34955 0.00000 0.00000 0.00000
|
|
212 12D-1 0.00000 0.00000 0.02435 0.60444 -1.35670
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213 12D+2 0.00000 0.00000 -0.57251 0.10631 -1.01744
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214 12D-2 0.47210 0.46349 0.00000 0.00000 0.00000
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|
215 13F 0 0.00000 0.00000 -0.06893 -0.07283 -0.13603
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216 13F+1 -0.02370 -0.06145 0.00000 0.00000 0.00000
|
|
217 13F-1 0.00000 0.00000 0.29695 0.37750 0.31683
|
|
218 13F+2 0.00000 0.00000 0.01841 0.10530 -0.17076
|
|
219 13F-2 0.33811 0.40146 0.00000 0.00000 0.00000
|
|
220 13F+3 0.38657 0.33948 0.00000 0.00000 0.00000
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|
221 13F-3 0.00000 0.00000 0.13773 0.10260 0.28165
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|
222 14F 0 0.00000 0.00000 -0.34148 -0.00801 -0.26971
|
|
223 14F+1 -0.00441 -0.10045 0.00000 0.00000 0.00000
|
|
224 14F-1 0.00000 0.00000 0.46159 0.64258 -0.12923
|
|
225 14F+2 0.00000 0.00000 -0.17186 0.25525 -0.48967
|
|
226 14F-2 0.39340 0.42332 0.00000 0.00000 0.00000
|
|
227 14F+3 0.36785 0.40464 0.00000 0.00000 0.00000
|
|
228 14F-3 0.00000 0.00000 0.26664 0.18417 0.36267
|
|
229 15G 0 0.00000 0.00000 0.09493 0.16724 0.05386
|
|
230 15G+1 0.10891 0.07773 0.00000 0.00000 0.00000
|
|
231 15G-1 0.00000 0.00000 0.30615 0.16298 0.20563
|
|
232 15G+2 0.00000 0.00000 0.16179 0.32593 0.02453
|
|
233 15G-2 0.06910 0.20282 0.00000 0.00000 0.00000
|
|
234 15G+3 0.37544 0.41455 0.00000 0.00000 0.00000
|
|
235 15G-3 0.00000 0.00000 0.09865 -0.07378 0.25765
|
|
236 15G+4 0.00000 0.00000 0.12456 0.09842 0.16821
|
|
237 15G-4 -0.28370 -0.27421 0.00000 0.00000 0.00000
|
|
238 4 H 1S 0.00000 0.00000 0.07007 0.01787 0.02381
|
|
239 2S 0.00000 0.00000 -0.51194 -0.55445 -1.77170
|
|
240 3S 0.00000 0.00000 0.91492 3.00200 9.85995
|
|
241 4S 0.00000 0.00000 0.92522 1.99171 3.62912
|
|
242 5S 0.00000 0.00000 0.10408 -0.07169 0.22044
|
|
243 6PX 0.92083 -0.83821 0.00000 0.00000 0.00000
|
|
244 6PY 0.00000 0.00000 -0.15793 0.40142 -0.34801
|
|
245 6PZ 0.00000 0.00000 0.21713 -0.82247 0.46551
|
|
246 7PX -1.02734 0.90560 0.00000 0.00000 0.00000
|
|
247 7PY 0.00000 0.00000 -0.09640 -0.73023 -0.16439
|
|
248 7PZ 0.00000 0.00000 -0.27958 0.83823 -1.15084
|
|
249 8PX -1.49260 1.54434 0.00000 0.00000 0.00000
|
|
250 8PY 0.00000 0.00000 1.71515 0.85916 5.27769
|
|
251 8PZ 0.00000 0.00000 -1.37383 1.93923 3.40346
|
|
252 9PX -0.31307 0.27591 0.00000 0.00000 0.00000
|
|
253 9PY 0.00000 0.00000 0.70694 0.82520 2.08561
|
|
254 9PZ 0.00000 0.00000 -0.12897 0.71162 1.21805
|
|
255 10D 0 0.00000 0.00000 0.32352 -0.37033 -0.03308
|
|
256 10D+1 0.23182 -0.24597 0.00000 0.00000 0.00000
|
|
257 10D-1 0.00000 0.00000 -0.02913 -0.43553 -0.51031
|
|
258 10D+2 0.00000 0.00000 0.25960 -0.12165 0.36422
|
|
259 10D-2 0.39133 -0.40675 0.00000 0.00000 0.00000
|
|
260 11D 0 0.00000 0.00000 -1.11882 1.29983 -0.48221
|
|
261 11D+1 -0.82485 0.90117 0.00000 0.00000 0.00000
|
|
262 11D-1 0.00000 0.00000 -0.22295 1.24589 1.14427
|
|
263 11D+2 0.00000 0.00000 -0.77154 0.50216 -1.39337
|
|
264 11D-2 -1.41289 1.40691 0.00000 0.00000 0.00000
|
|
265 12D 0 0.00000 0.00000 -0.84088 0.29944 -0.07309
|
|
266 12D+1 -0.28699 0.34955 0.00000 0.00000 0.00000
|
|
267 12D-1 0.00000 0.00000 -0.02435 0.60444 1.35670
|
|
268 12D+2 0.00000 0.00000 -0.57251 -0.10631 -1.01744
|
|
269 12D-2 -0.47210 0.46349 0.00000 0.00000 0.00000
|
|
270 13F 0 0.00000 0.00000 -0.06893 0.07283 -0.13603
|
|
271 13F+1 -0.02370 0.06145 0.00000 0.00000 0.00000
|
|
272 13F-1 0.00000 0.00000 -0.29695 0.37750 -0.31683
|
|
273 13F+2 0.00000 0.00000 0.01841 -0.10530 -0.17076
|
|
274 13F-2 -0.33811 0.40146 0.00000 0.00000 0.00000
|
|
275 13F+3 0.38657 -0.33948 0.00000 0.00000 0.00000
|
|
276 13F-3 0.00000 0.00000 -0.13773 0.10260 -0.28165
|
|
277 14F 0 0.00000 0.00000 -0.34148 0.00801 -0.26971
|
|
278 14F+1 -0.00441 0.10045 0.00000 0.00000 0.00000
|
|
279 14F-1 0.00000 0.00000 -0.46159 0.64258 0.12923
|
|
280 14F+2 0.00000 0.00000 -0.17186 -0.25525 -0.48967
|
|
281 14F-2 -0.39340 0.42332 0.00000 0.00000 0.00000
|
|
282 14F+3 0.36785 -0.40464 0.00000 0.00000 0.00000
|
|
283 14F-3 0.00000 0.00000 -0.26664 0.18417 -0.36267
|
|
284 15G 0 0.00000 0.00000 0.09493 -0.16724 0.05386
|
|
285 15G+1 0.10891 -0.07773 0.00000 0.00000 0.00000
|
|
286 15G-1 0.00000 0.00000 -0.30615 0.16298 -0.20563
|
|
287 15G+2 0.00000 0.00000 0.16179 -0.32593 0.02453
|
|
288 15G-2 -0.06910 0.20282 0.00000 0.00000 0.00000
|
|
289 15G+3 0.37544 -0.41455 0.00000 0.00000 0.00000
|
|
290 15G-3 0.00000 0.00000 -0.09865 -0.07378 -0.25765
|
|
291 15G+4 0.00000 0.00000 0.12456 -0.09842 0.16821
|
|
292 15G-4 0.28370 -0.27421 0.00000 0.00000 0.00000
|
|
266 267 268 269 270
|
|
(A2)--V (A1)--V (B2)--V (B1)--V (B2)--V
|
|
Eigenvalues -- 18.55934 18.57002 18.60915 18.90443 18.99852
|
|
1 1 O 1S 0.00000 0.00213 0.00000 0.00000 0.00000
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273 13F+2 0.00000 0.07523 0.31205 0.00000 0.17817
|
|
274 13F-2 -0.00036 0.00000 0.00000 0.04313 0.00000
|
|
275 13F+3 0.00151 0.00000 0.00000 0.00505 0.00000
|
|
276 13F-3 0.00000 0.14275 0.23619 0.00000 0.17984
|
|
277 14F 0 0.00000 0.23031 0.45231 0.00000 0.06759
|
|
278 14F+1 -0.06281 0.00000 0.00000 -0.03094 0.00000
|
|
279 14F-1 0.00000 0.05031 -0.07152 0.00000 0.05333
|
|
280 14F+2 0.00000 0.23248 0.80848 0.00000 0.23199
|
|
281 14F-2 -0.09632 0.00000 0.00000 0.11829 0.00000
|
|
282 14F+3 0.04544 0.00000 0.00000 -0.10791 0.00000
|
|
283 14F-3 0.00000 0.18508 0.57458 0.00000 0.24138
|
|
284 15G 0 0.00000 -0.01001 0.16698 0.00000 0.04800
|
|
285 15G+1 -0.01072 0.00000 0.00000 -0.01052 0.00000
|
|
286 15G-1 0.00000 0.13367 0.27004 0.00000 0.11849
|
|
287 15G+2 0.00000 -0.02273 0.17817 0.00000 0.04207
|
|
288 15G-2 -0.02556 0.00000 0.00000 0.04447 0.00000
|
|
289 15G+3 0.02069 0.00000 0.00000 -0.03207 0.00000
|
|
290 15G-3 0.00000 0.12163 0.40687 0.00000 0.16276
|
|
291 15G+4 0.00000 -0.09032 -0.22797 0.00000 -0.13433
|
|
292 15G-4 0.00318 0.00000 0.00000 0.00498 0.00000
|
|
271 272 273 274 275
|
|
(A1)--V (B1)--V (B2)--V (A2)--V (B1)--V
|
|
Eigenvalues -- 19.08973 19.12737 19.15216 19.39485 19.46958
|
|
1 1 O 1S -0.01126 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.04298 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.19867 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -0.09110 0.00000 0.00000 0.00000 0.00000
|
|
5 5S -1.90617 0.00000 0.00000 0.00000 0.00000
|
|
6 6S -0.25886 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.01850 0.00000 0.00000 0.10162
|
|
8 7PY 0.00000 0.00000 0.01886 0.00000 0.00000
|
|
9 7PZ 0.17921 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 -0.03753 0.00000 0.00000 -0.17734
|
|
11 8PY 0.00000 0.00000 -0.02699 0.00000 0.00000
|
|
12 8PZ -0.48134 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.03659 0.00000 0.00000 -0.14747
|
|
14 9PY 0.00000 0.00000 -0.03809 0.00000 0.00000
|
|
15 9PZ 1.33484 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.04653 0.00000 0.00000 1.02765
|
|
17 10PY 0.00000 0.00000 -0.09431 0.00000 0.00000
|
|
18 10PZ 0.91662 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.01320 0.00000 0.00000 0.17755
|
|
20 11PY 0.00000 0.00000 -0.00043 0.00000 0.00000
|
|
21 11PZ -0.02730 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.03744 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.01276 0.00000 0.00000 0.26297
|
|
24 12D-1 0.00000 0.00000 0.00586 0.00000 0.00000
|
|
25 12D+2 0.04011 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.12611 0.00000
|
|
27 13D 0 0.06401 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 -0.00423 0.00000 0.00000 -0.06411
|
|
29 13D-1 0.00000 0.00000 -0.01529 0.00000 0.00000
|
|
30 13D+2 -0.02606 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 -0.02019 0.00000
|
|
32 14D 0 -0.52487 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 -0.00462 0.00000 0.00000 -0.08427
|
|
34 14D-1 0.00000 0.00000 0.11619 0.00000 0.00000
|
|
35 14D+2 -0.04772 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 -0.20958 0.00000
|
|
37 15D 0 -0.32118 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 -0.00388 0.00000 0.00000 -0.97595
|
|
39 15D-1 0.00000 0.00000 0.17020 0.00000 0.00000
|
|
40 15D+2 0.20254 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 -0.54523 0.00000
|
|
42 16F 0 0.04568 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 -0.01532 0.00000 0.00000 -0.17850
|
|
44 16F-1 0.00000 0.00000 -0.01529 0.00000 0.00000
|
|
45 16F+2 -0.38542 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.35351 0.00000
|
|
47 16F+3 0.00000 1.29475 0.00000 0.00000 -0.00866
|
|
48 16F-3 0.00000 0.00000 1.28101 0.00000 0.00000
|
|
49 17F 0 -0.05270 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00876 0.00000 0.00000 0.02036
|
|
51 17F-1 0.00000 0.00000 -0.00747 0.00000 0.00000
|
|
52 17F+2 0.26469 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 -0.30230 0.00000
|
|
54 17F+3 0.00000 -0.95907 0.00000 0.00000 0.00744
|
|
55 17F-3 0.00000 0.00000 -0.95791 0.00000 0.00000
|
|
56 18F 0 0.11728 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 -0.01777 0.00000 0.00000 0.75017
|
|
58 18F-1 0.00000 0.00000 -0.15802 0.00000 0.00000
|
|
59 18F+2 -0.26068 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.80737 0.00000
|
|
61 18F+3 0.00000 0.40761 0.00000 0.00000 -0.00927
|
|
62 18F-3 0.00000 0.00000 0.41960 0.00000 0.00000
|
|
63 19G 0 -0.01055 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00004 0.00000 0.00000 1.16758
|
|
65 19G-1 0.00000 0.00000 -0.05107 0.00000 0.00000
|
|
66 19G+2 -0.24170 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 1.15897 0.00000
|
|
68 19G+3 0.00000 0.29025 0.00000 0.00000 0.01248
|
|
69 19G-3 0.00000 0.00000 0.32295 0.00000 0.00000
|
|
70 19G+4 0.03228 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.02263 0.00000
|
|
72 20G 0 0.13670 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.01284 0.00000 0.00000 -0.88332
|
|
74 20G-1 0.00000 0.00000 0.08911 0.00000 0.00000
|
|
75 20G+2 0.27386 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 -0.84420 0.00000
|
|
77 20G+3 0.00000 -0.13442 0.00000 0.00000 0.00122
|
|
78 20G-3 0.00000 0.00000 -0.15025 0.00000 0.00000
|
|
79 20G+4 -0.02254 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 -0.01054 0.00000
|
|
81 21H 0 -0.19123 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 -0.01387 0.00000 0.00000 0.26990
|
|
83 21H-1 0.00000 0.00000 -0.05755 0.00000 0.00000
|
|
84 21H+2 -0.17358 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.18689 0.00000
|
|
86 21H+3 0.00000 -0.02118 0.00000 0.00000 -0.01224
|
|
87 21H-3 0.00000 0.00000 -0.02341 0.00000 0.00000
|
|
88 21H+4 0.02274 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 -0.00085 0.00000
|
|
90 21H+5 0.00000 -0.00052 0.00000 0.00000 -0.00030
|
|
91 21H-5 0.00000 0.00000 -0.00084 0.00000 0.00000
|
|
92 2 C 1S -0.02488 0.00000 0.00000 0.00000 0.00000
|
|
93 2S -0.55631 0.00000 0.00000 0.00000 0.00000
|
|
94 3S -5.06809 0.00000 0.00000 0.00000 0.00000
|
|
95 4S 13.07468 0.00000 0.00000 0.00000 0.00000
|
|
96 5S 11.94459 0.00000 0.00000 0.00000 0.00000
|
|
97 6S 2.13019 0.00000 0.00000 0.00000 0.00000
|
|
98 7PX 0.00000 0.00857 0.00000 0.00000 0.12406
|
|
99 7PY 0.00000 0.00000 -0.06903 0.00000 0.00000
|
|
100 7PZ 0.88205 0.00000 0.00000 0.00000 0.00000
|
|
101 8PX 0.00000 -0.06488 0.00000 0.00000 -0.29016
|
|
102 8PY 0.00000 0.00000 -0.29467 0.00000 0.00000
|
|
103 8PZ -4.14063 0.00000 0.00000 0.00000 0.00000
|
|
104 9PX 0.00000 0.46646 0.00000 0.00000 -1.09688
|
|
105 9PY 0.00000 0.00000 4.73311 0.00000 0.00000
|
|
106 9PZ 0.09241 0.00000 0.00000 0.00000 0.00000
|
|
107 10PX 0.00000 0.30253 0.00000 0.00000 -0.45350
|
|
108 10PY 0.00000 0.00000 2.35265 0.00000 0.00000
|
|
109 10PZ -2.05529 0.00000 0.00000 0.00000 0.00000
|
|
110 11PX 0.00000 -0.01187 0.00000 0.00000 -0.02611
|
|
111 11PY 0.00000 0.00000 0.01128 0.00000 0.00000
|
|
112 11PZ -0.10625 0.00000 0.00000 0.00000 0.00000
|
|
113 12D 0 0.25415 0.00000 0.00000 0.00000 0.00000
|
|
114 12D+1 0.00000 -0.02702 0.00000 0.00000 0.11679
|
|
115 12D-1 0.00000 0.00000 -0.01304 0.00000 0.00000
|
|
116 12D+2 0.73118 0.00000 0.00000 0.00000 0.00000
|
|
117 12D-2 0.00000 0.00000 0.00000 -0.00104 0.00000
|
|
118 13D 0 -0.66408 0.00000 0.00000 0.00000 0.00000
|
|
119 13D+1 0.00000 0.04028 0.00000 0.00000 -0.57795
|
|
120 13D-1 0.00000 0.00000 -0.10046 0.00000 0.00000
|
|
121 13D+2 -3.06982 0.00000 0.00000 0.00000 0.00000
|
|
122 13D-2 0.00000 0.00000 0.00000 -0.02468 0.00000
|
|
123 14D 0 -1.15990 0.00000 0.00000 0.00000 0.00000
|
|
124 14D+1 0.00000 -0.17740 0.00000 0.00000 -0.21779
|
|
125 14D-1 0.00000 0.00000 -1.23845 0.00000 0.00000
|
|
126 14D+2 -3.01657 0.00000 0.00000 0.00000 0.00000
|
|
127 14D-2 0.00000 0.00000 0.00000 0.61810 0.00000
|
|
128 15D 0 -0.29869 0.00000 0.00000 0.00000 0.00000
|
|
129 15D+1 0.00000 -0.15674 0.00000 0.00000 -0.24397
|
|
130 15D-1 0.00000 0.00000 -0.72510 0.00000 0.00000
|
|
131 15D+2 -0.79916 0.00000 0.00000 0.00000 0.00000
|
|
132 15D-2 0.00000 0.00000 0.00000 0.12704 0.00000
|
|
133 16F 0 0.40610 0.00000 0.00000 0.00000 0.00000
|
|
134 16F+1 0.00000 0.02400 0.00000 0.00000 -0.22973
|
|
135 16F-1 0.00000 0.00000 0.09140 0.00000 0.00000
|
|
136 16F+2 1.04026 0.00000 0.00000 0.00000 0.00000
|
|
137 16F-2 0.00000 0.00000 0.00000 -0.03729 0.00000
|
|
138 16F+3 0.00000 -0.00203 0.00000 0.00000 -0.01526
|
|
139 16F-3 0.00000 0.00000 0.02444 0.00000 0.00000
|
|
140 17F 0 0.99423 0.00000 0.00000 0.00000 0.00000
|
|
141 17F+1 0.00000 -0.06437 0.00000 0.00000 -0.17188
|
|
142 17F-1 0.00000 0.00000 -0.39142 0.00000 0.00000
|
|
143 17F+2 -0.02952 0.00000 0.00000 0.00000 0.00000
|
|
144 17F-2 0.00000 0.00000 0.00000 0.39450 0.00000
|
|
145 17F+3 0.00000 -0.09290 0.00000 0.00000 0.08329
|
|
146 17F-3 0.00000 0.00000 -0.53667 0.00000 0.00000
|
|
147 18F 0 0.09488 0.00000 0.00000 0.00000 0.00000
|
|
148 18F+1 0.00000 -0.09349 0.00000 0.00000 -0.04401
|
|
149 18F-1 0.00000 0.00000 -0.31591 0.00000 0.00000
|
|
150 18F+2 -0.13084 0.00000 0.00000 0.00000 0.00000
|
|
151 18F-2 0.00000 0.00000 0.00000 0.36800 0.00000
|
|
152 18F+3 0.00000 -0.37250 0.00000 0.00000 0.11611
|
|
153 18F-3 0.00000 0.00000 -0.62609 0.00000 0.00000
|
|
154 19G 0 -0.10359 0.00000 0.00000 0.00000 0.00000
|
|
155 19G+1 0.00000 0.00884 0.00000 0.00000 -0.09362
|
|
156 19G-1 0.00000 0.00000 0.11712 0.00000 0.00000
|
|
157 19G+2 -0.00244 0.00000 0.00000 0.00000 0.00000
|
|
158 19G-2 0.00000 0.00000 0.00000 0.03461 0.00000
|
|
159 19G+3 0.00000 0.00924 0.00000 0.00000 -0.00882
|
|
160 19G-3 0.00000 0.00000 0.06260 0.00000 0.00000
|
|
161 19G+4 0.31362 0.00000 0.00000 0.00000 0.00000
|
|
162 19G-4 0.00000 0.00000 0.00000 0.02475 0.00000
|
|
163 20G 0 0.97898 0.00000 0.00000 0.00000 0.00000
|
|
164 20G+1 0.00000 0.03824 0.00000 0.00000 0.14639
|
|
165 20G-1 0.00000 0.00000 0.40039 0.00000 0.00000
|
|
166 20G+2 1.02242 0.00000 0.00000 0.00000 0.00000
|
|
167 20G-2 0.00000 0.00000 0.00000 0.53536 0.00000
|
|
168 20G+3 0.00000 -0.02086 0.00000 0.00000 -0.08835
|
|
169 20G-3 0.00000 0.00000 0.10949 0.00000 0.00000
|
|
170 20G+4 0.27583 0.00000 0.00000 0.00000 0.00000
|
|
171 20G-4 0.00000 0.00000 0.00000 0.03427 0.00000
|
|
172 21H 0 -0.46219 0.00000 0.00000 0.00000 0.00000
|
|
173 21H+1 0.00000 0.02251 0.00000 0.00000 0.15677
|
|
174 21H-1 0.00000 0.00000 0.05936 0.00000 0.00000
|
|
175 21H+2 -0.48801 0.00000 0.00000 0.00000 0.00000
|
|
176 21H-2 0.00000 0.00000 0.00000 0.05414 0.00000
|
|
177 21H+3 0.00000 0.10664 0.00000 0.00000 0.05227
|
|
178 21H-3 0.00000 0.00000 0.12819 0.00000 0.00000
|
|
179 21H+4 0.00572 0.00000 0.00000 0.00000 0.00000
|
|
180 21H-4 0.00000 0.00000 0.00000 -0.03170 0.00000
|
|
181 21H+5 0.00000 0.03901 0.00000 0.00000 -0.00220
|
|
182 21H-5 0.00000 0.00000 0.06715 0.00000 0.00000
|
|
183 3 H 1S -0.19879 0.00000 0.01722 0.00000 0.00000
|
|
184 2S 3.03079 0.00000 0.30136 0.00000 0.00000
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|
185 3S -8.95150 0.00000 -3.52488 0.00000 0.00000
|
|
186 4S -3.74251 0.00000 -1.69872 0.00000 0.00000
|
|
187 5S -0.15306 0.00000 0.06327 0.00000 0.00000
|
|
188 6PX 0.00000 -0.14120 0.00000 -0.02021 0.02275
|
|
189 6PY 0.05006 0.00000 -0.01583 0.00000 0.00000
|
|
190 6PZ 0.38038 0.00000 0.02264 0.00000 0.00000
|
|
191 7PX 0.00000 0.25288 0.00000 0.02798 -0.04423
|
|
192 7PY -1.10686 0.00000 -0.05632 0.00000 0.00000
|
|
193 7PZ 0.15091 0.00000 0.10069 0.00000 0.00000
|
|
194 8PX 0.00000 -0.37265 0.00000 -0.02627 0.21565
|
|
195 8PY 4.59882 0.00000 1.08096 0.00000 0.00000
|
|
196 8PZ -4.79854 0.00000 -1.69266 0.00000 0.00000
|
|
197 9PX 0.00000 -0.24290 0.00000 -0.05581 0.07416
|
|
198 9PY 1.99194 0.00000 0.55429 0.00000 0.00000
|
|
199 9PZ -1.63818 0.00000 -0.54540 0.00000 0.00000
|
|
200 10D 0 0.14871 0.00000 0.07625 0.00000 0.00000
|
|
201 10D+1 0.00000 0.02544 0.00000 -0.04908 0.01855
|
|
202 10D-1 -0.71288 0.00000 -0.14959 0.00000 0.00000
|
|
203 10D+2 -0.49159 0.00000 -0.01611 0.00000 0.00000
|
|
204 10D-2 0.00000 -0.00779 0.00000 -0.03585 0.01628
|
|
205 11D 0 -0.78930 0.00000 -0.29566 0.00000 0.00000
|
|
206 11D+1 0.00000 -0.03543 0.00000 0.13144 -0.01930
|
|
207 11D-1 2.33970 0.00000 0.50147 0.00000 0.00000
|
|
208 11D+2 1.10540 0.00000 0.04207 0.00000 0.00000
|
|
209 11D-2 0.00000 -0.02167 0.00000 0.05734 -0.07940
|
|
210 12D 0 -0.42039 0.00000 -0.20909 0.00000 0.00000
|
|
211 12D+1 0.00000 -0.22878 0.00000 -0.07228 0.09615
|
|
212 12D-1 1.71192 0.00000 0.35573 0.00000 0.00000
|
|
213 12D+2 1.01694 0.00000 0.09606 0.00000 0.00000
|
|
214 12D-2 0.00000 0.15379 0.00000 0.05043 -0.07830
|
|
215 13F 0 0.17938 0.00000 -0.01752 0.00000 0.00000
|
|
216 13F+1 0.00000 -0.00060 0.00000 0.02858 -0.00906
|
|
217 13F-1 0.37780 0.00000 0.09351 0.00000 0.00000
|
|
218 13F+2 0.37803 0.00000 0.03986 0.00000 0.00000
|
|
219 13F-2 0.00000 -0.01918 0.00000 -0.02011 -0.00731
|
|
220 13F+3 0.00000 -0.01955 0.00000 -0.02333 -0.01112
|
|
221 13F-3 -0.08834 0.00000 0.00919 0.00000 0.00000
|
|
222 14F 0 0.24936 0.00000 0.00035 0.00000 0.00000
|
|
223 14F+1 0.00000 -0.08097 0.00000 0.00575 -0.00811
|
|
224 14F-1 0.60657 0.00000 0.13867 0.00000 0.00000
|
|
225 14F+2 0.76535 0.00000 0.07176 0.00000 0.00000
|
|
226 14F-2 0.00000 0.09051 0.00000 -0.02664 -0.01326
|
|
227 14F+3 0.00000 0.00867 0.00000 0.06896 -0.03908
|
|
228 14F-3 -0.47120 0.00000 0.02262 0.00000 0.00000
|
|
229 15G 0 0.30700 0.00000 0.00931 0.00000 0.00000
|
|
230 15G+1 0.00000 -0.02654 0.00000 -0.01726 -0.01335
|
|
231 15G-1 -0.03457 0.00000 0.03952 0.00000 0.00000
|
|
232 15G+2 0.34327 0.00000 0.04966 0.00000 0.00000
|
|
233 15G-2 0.00000 0.04856 0.00000 -0.02716 0.01690
|
|
234 15G+3 0.00000 0.01070 0.00000 -0.01020 -0.00741
|
|
235 15G-3 -0.32380 0.00000 -0.01421 0.00000 0.00000
|
|
236 15G+4 -0.17656 0.00000 0.01321 0.00000 0.00000
|
|
237 15G-4 0.00000 0.01225 0.00000 -0.01100 0.00565
|
|
238 4 H 1S -0.19879 0.00000 -0.01722 0.00000 0.00000
|
|
239 2S 3.03079 0.00000 -0.30136 0.00000 0.00000
|
|
240 3S -8.95150 0.00000 3.52488 0.00000 0.00000
|
|
241 4S -3.74251 0.00000 1.69872 0.00000 0.00000
|
|
242 5S -0.15306 0.00000 -0.06327 0.00000 0.00000
|
|
243 6PX 0.00000 -0.14120 0.00000 0.02021 0.02275
|
|
244 6PY -0.05006 0.00000 -0.01583 0.00000 0.00000
|
|
245 6PZ 0.38038 0.00000 -0.02264 0.00000 0.00000
|
|
246 7PX 0.00000 0.25288 0.00000 -0.02798 -0.04423
|
|
247 7PY 1.10686 0.00000 -0.05632 0.00000 0.00000
|
|
248 7PZ 0.15091 0.00000 -0.10069 0.00000 0.00000
|
|
249 8PX 0.00000 -0.37265 0.00000 0.02627 0.21565
|
|
250 8PY -4.59882 0.00000 1.08096 0.00000 0.00000
|
|
251 8PZ -4.79854 0.00000 1.69266 0.00000 0.00000
|
|
252 9PX 0.00000 -0.24290 0.00000 0.05581 0.07416
|
|
253 9PY -1.99194 0.00000 0.55429 0.00000 0.00000
|
|
254 9PZ -1.63818 0.00000 0.54540 0.00000 0.00000
|
|
255 10D 0 0.14871 0.00000 -0.07625 0.00000 0.00000
|
|
256 10D+1 0.00000 0.02544 0.00000 0.04908 0.01855
|
|
257 10D-1 0.71288 0.00000 -0.14959 0.00000 0.00000
|
|
258 10D+2 -0.49159 0.00000 0.01611 0.00000 0.00000
|
|
259 10D-2 0.00000 0.00779 0.00000 -0.03585 -0.01628
|
|
260 11D 0 -0.78930 0.00000 0.29566 0.00000 0.00000
|
|
261 11D+1 0.00000 -0.03543 0.00000 -0.13144 -0.01930
|
|
262 11D-1 -2.33970 0.00000 0.50147 0.00000 0.00000
|
|
263 11D+2 1.10540 0.00000 -0.04207 0.00000 0.00000
|
|
264 11D-2 0.00000 0.02167 0.00000 0.05734 0.07940
|
|
265 12D 0 -0.42039 0.00000 0.20909 0.00000 0.00000
|
|
266 12D+1 0.00000 -0.22878 0.00000 0.07228 0.09615
|
|
267 12D-1 -1.71192 0.00000 0.35573 0.00000 0.00000
|
|
268 12D+2 1.01694 0.00000 -0.09606 0.00000 0.00000
|
|
269 12D-2 0.00000 -0.15379 0.00000 0.05043 0.07830
|
|
270 13F 0 0.17938 0.00000 0.01752 0.00000 0.00000
|
|
271 13F+1 0.00000 -0.00060 0.00000 -0.02858 -0.00906
|
|
272 13F-1 -0.37780 0.00000 0.09351 0.00000 0.00000
|
|
273 13F+2 0.37803 0.00000 -0.03986 0.00000 0.00000
|
|
274 13F-2 0.00000 0.01918 0.00000 -0.02011 0.00731
|
|
275 13F+3 0.00000 -0.01955 0.00000 0.02333 -0.01112
|
|
276 13F-3 0.08834 0.00000 0.00919 0.00000 0.00000
|
|
277 14F 0 0.24936 0.00000 -0.00035 0.00000 0.00000
|
|
278 14F+1 0.00000 -0.08097 0.00000 -0.00575 -0.00811
|
|
279 14F-1 -0.60657 0.00000 0.13867 0.00000 0.00000
|
|
280 14F+2 0.76535 0.00000 -0.07176 0.00000 0.00000
|
|
281 14F-2 0.00000 -0.09051 0.00000 -0.02664 0.01326
|
|
282 14F+3 0.00000 0.00867 0.00000 -0.06896 -0.03908
|
|
283 14F-3 0.47120 0.00000 0.02262 0.00000 0.00000
|
|
284 15G 0 0.30700 0.00000 -0.00931 0.00000 0.00000
|
|
285 15G+1 0.00000 -0.02654 0.00000 0.01726 -0.01335
|
|
286 15G-1 0.03457 0.00000 0.03952 0.00000 0.00000
|
|
287 15G+2 0.34327 0.00000 -0.04966 0.00000 0.00000
|
|
288 15G-2 0.00000 -0.04856 0.00000 -0.02716 -0.01690
|
|
289 15G+3 0.00000 0.01070 0.00000 0.01020 -0.00741
|
|
290 15G-3 0.32380 0.00000 -0.01421 0.00000 0.00000
|
|
291 15G+4 -0.17656 0.00000 -0.01321 0.00000 0.00000
|
|
292 15G-4 0.00000 -0.01225 0.00000 -0.01100 -0.00565
|
|
276 277 278 279 280
|
|
(A1)--V (A1)--V (B2)--V (A2)--V (A1)--V
|
|
Eigenvalues -- 19.51753 19.74135 19.77660 19.83800 20.12032
|
|
1 1 O 1S -0.01110 -0.00393 0.00000 0.00000 0.01152
|
|
2 2S 0.06067 -0.01934 0.00000 0.00000 -0.04151
|
|
3 3S 0.31208 -0.12052 0.00000 0.00000 -0.15642
|
|
4 4S 0.02338 -0.14164 0.00000 0.00000 -0.96158
|
|
5 5S -5.14132 2.88634 0.00000 0.00000 8.27135
|
|
6 6S -2.37581 1.82157 0.00000 0.00000 3.77069
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.02621 0.00000 0.00000
|
|
9 7PZ 0.18778 0.06395 0.00000 0.00000 -0.37657
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.04338 0.00000 0.00000
|
|
12 8PZ -0.62059 -0.00847 0.00000 0.00000 1.17072
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 -0.83386 0.00000 0.00000
|
|
15 9PZ 2.43106 -1.05218 0.00000 0.00000 -3.55326
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.18374 0.00000 0.00000
|
|
18 10PZ 1.86017 -1.02171 0.00000 0.00000 -3.34708
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.23289 0.00000 0.00000
|
|
21 11PZ 0.19255 -0.13924 0.00000 0.00000 -0.28406
|
|
22 12D 0 -0.04788 0.27702 0.00000 0.00000 0.06561
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.27366 0.00000 0.00000
|
|
25 12D+2 0.19095 0.05585 0.00000 0.00000 0.16989
|
|
26 12D-2 0.00000 0.00000 0.00000 -0.19597 0.00000
|
|
27 13D 0 0.07158 -0.09532 0.00000 0.00000 -0.14115
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 -0.12696 0.00000 0.00000
|
|
30 13D+2 -0.05007 -0.03252 0.00000 0.00000 -0.03748
|
|
31 13D-2 0.00000 0.00000 0.00000 0.03836 0.00000
|
|
32 14D 0 -0.77376 0.26931 0.00000 0.00000 1.11949
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.41963 0.00000 0.00000
|
|
35 14D+2 -0.27867 -0.01250 0.00000 0.00000 -0.38377
|
|
36 14D-2 0.00000 0.00000 0.00000 0.42320 0.00000
|
|
37 15D 0 -0.19511 -0.37632 0.00000 0.00000 0.46463
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 -0.52332 0.00000 0.00000
|
|
40 15D+2 -0.54646 -0.29982 0.00000 0.00000 0.09689
|
|
41 15D-2 0.00000 0.00000 0.00000 -0.01090 0.00000
|
|
42 16F 0 0.10703 -0.25230 0.00000 0.00000 -0.14731
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 -0.24901 0.00000 0.00000
|
|
45 16F+2 -0.08220 0.41379 0.00000 0.00000 -1.00645
|
|
46 16F-2 0.00000 0.00000 0.00000 1.31276 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.04397 0.00000 0.00000
|
|
49 17F 0 -0.01541 0.04559 0.00000 0.00000 0.01411
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.01269 0.00000 0.00000
|
|
52 17F+2 0.03458 -0.39956 0.00000 0.00000 1.01193
|
|
53 17F-2 0.00000 0.00000 0.00000 -1.21431 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 -0.03674 0.00000 0.00000
|
|
56 18F 0 -0.10186 0.59811 0.00000 0.00000 0.20060
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.56361 0.00000 0.00000
|
|
59 18F+2 0.73784 0.35208 0.00000 0.00000 -0.08181
|
|
60 18F-2 0.00000 0.00000 0.00000 0.03734 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 -0.03438 0.00000 0.00000
|
|
63 19G 0 -0.32645 0.98033 0.00000 0.00000 0.49429
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 1.12564 0.00000 0.00000
|
|
66 19G+2 1.10542 0.29304 0.00000 0.00000 0.12522
|
|
67 19G-2 0.00000 0.00000 0.00000 -0.28990 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 -0.07231 0.00000 0.00000
|
|
70 19G+4 0.02588 0.03880 0.00000 0.00000 0.01949
|
|
71 19G-4 0.00000 0.00000 0.00000 -0.01827 0.00000
|
|
72 20G 0 0.32001 -0.73263 0.00000 0.00000 -0.50894
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 -0.87278 0.00000 0.00000
|
|
75 20G+2 -0.84521 -0.11421 0.00000 0.00000 -0.42501
|
|
76 20G-2 0.00000 0.00000 0.00000 0.54898 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.08995 0.00000 0.00000
|
|
79 20G+4 -0.01287 -0.02803 0.00000 0.00000 -0.01260
|
|
80 20G-4 0.00000 0.00000 0.00000 0.01302 0.00000
|
|
81 21H 0 -0.14438 0.14873 0.00000 0.00000 0.18374
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.23157 0.00000 0.00000
|
|
84 21H+2 0.18548 -0.06578 0.00000 0.00000 0.27438
|
|
85 21H-2 0.00000 0.00000 0.00000 -0.32220 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 -0.07109 0.00000 0.00000
|
|
88 21H+4 0.00045 0.01786 0.00000 0.00000 -0.00623
|
|
89 21H-4 0.00000 0.00000 0.00000 -0.00829 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 -0.00309 0.00000 0.00000
|
|
92 2 C 1S 0.02772 -0.06602 0.00000 0.00000 0.02196
|
|
93 2S -0.05410 -0.04014 0.00000 0.00000 0.04174
|
|
94 3S -0.36902 -0.84588 0.00000 0.00000 0.48186
|
|
95 4S 0.16154 4.66415 0.00000 0.00000 -1.30182
|
|
96 5S -0.58738 2.75972 0.00000 0.00000 -5.15814
|
|
97 6S -0.19849 0.02295 0.00000 0.00000 -1.04977
|
|
98 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 7PY 0.00000 0.00000 0.08593 0.00000 0.00000
|
|
100 7PZ 0.17138 0.00967 0.00000 0.00000 -0.18528
|
|
101 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 8PY 0.00000 0.00000 -0.39372 0.00000 0.00000
|
|
103 8PZ -1.98111 0.62904 0.00000 0.00000 2.79509
|
|
104 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 9PY 0.00000 0.00000 -1.57271 0.00000 0.00000
|
|
106 9PZ 7.56718 -4.32378 0.00000 0.00000 -8.08813
|
|
107 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 10PY 0.00000 0.00000 -0.88661 0.00000 0.00000
|
|
109 10PZ 2.96371 -2.76336 0.00000 0.00000 -2.90744
|
|
110 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 11PY 0.00000 0.00000 -0.17721 0.00000 0.00000
|
|
112 11PZ 0.11487 -0.01903 0.00000 0.00000 -0.04901
|
|
113 12D 0 0.02042 0.34202 0.00000 0.00000 0.02194
|
|
114 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 12D-1 0.00000 0.00000 0.08381 0.00000 0.00000
|
|
116 12D+2 0.07834 0.13963 0.00000 0.00000 0.04670
|
|
117 12D-2 0.00000 0.00000 0.00000 0.05752 0.00000
|
|
118 13D 0 -0.26656 -0.08720 0.00000 0.00000 0.36407
|
|
119 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 13D-1 0.00000 0.00000 -0.61406 0.00000 0.00000
|
|
121 13D+2 -0.30527 -0.58541 0.00000 0.00000 0.39462
|
|
122 13D-2 0.00000 0.00000 0.00000 -0.03150 0.00000
|
|
123 14D 0 1.67286 -2.79776 0.00000 0.00000 -4.28697
|
|
124 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 14D-1 0.00000 0.00000 2.57461 0.00000 0.00000
|
|
126 14D+2 1.53851 -1.84766 0.00000 0.00000 -1.86511
|
|
127 14D-2 0.00000 0.00000 0.00000 -0.11506 0.00000
|
|
128 15D 0 0.90669 -0.41612 0.00000 0.00000 -1.33348
|
|
129 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 15D-1 0.00000 0.00000 -0.04919 0.00000 0.00000
|
|
131 15D+2 0.63074 -0.20722 0.00000 0.00000 -0.39350
|
|
132 15D-2 0.00000 0.00000 0.00000 -0.06672 0.00000
|
|
133 16F 0 -0.08334 0.10367 0.00000 0.00000 0.03465
|
|
134 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 16F-1 0.00000 0.00000 -0.08730 0.00000 0.00000
|
|
136 16F+2 0.12456 0.14056 0.00000 0.00000 -0.40135
|
|
137 16F-2 0.00000 0.00000 0.00000 0.14875 0.00000
|
|
138 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 16F-3 0.00000 0.00000 0.03948 0.00000 0.00000
|
|
140 17F 0 0.68118 -0.01757 0.00000 0.00000 -0.46561
|
|
141 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 17F-1 0.00000 0.00000 -1.33439 0.00000 0.00000
|
|
143 17F+2 -0.09191 0.04249 0.00000 0.00000 1.59824
|
|
144 17F-2 0.00000 0.00000 0.00000 -0.75535 0.00000
|
|
145 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 17F-3 0.00000 0.00000 -0.40965 0.00000 0.00000
|
|
147 18F 0 0.48113 0.04632 0.00000 0.00000 -0.59506
|
|
148 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 18F-1 0.00000 0.00000 0.28499 0.00000 0.00000
|
|
150 18F+2 -0.06864 0.60117 0.00000 0.00000 0.20430
|
|
151 18F-2 0.00000 0.00000 0.00000 0.26075 0.00000
|
|
152 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
153 18F-3 0.00000 0.00000 0.13544 0.00000 0.00000
|
|
154 19G 0 0.06850 -0.05864 0.00000 0.00000 -0.20578
|
|
155 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
156 19G-1 0.00000 0.00000 -0.00266 0.00000 0.00000
|
|
157 19G+2 0.16470 0.07258 0.00000 0.00000 -0.06992
|
|
158 19G-2 0.00000 0.00000 0.00000 -0.14486 0.00000
|
|
159 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
160 19G-3 0.00000 0.00000 0.02962 0.00000 0.00000
|
|
161 19G+4 0.09132 0.03670 0.00000 0.00000 0.05920
|
|
162 19G-4 0.00000 0.00000 0.00000 0.01084 0.00000
|
|
163 20G 0 0.61705 0.43262 0.00000 0.00000 -0.33515
|
|
164 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 20G-1 0.00000 0.00000 1.00337 0.00000 0.00000
|
|
166 20G+2 1.00787 0.67183 0.00000 0.00000 0.12665
|
|
167 20G-2 0.00000 0.00000 0.00000 -0.42192 0.00000
|
|
168 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 20G-3 0.00000 0.00000 0.04529 0.00000 0.00000
|
|
170 20G+4 0.03423 0.16802 0.00000 0.00000 0.38423
|
|
171 20G-4 0.00000 0.00000 0.00000 -0.06652 0.00000
|
|
172 21H 0 -0.22901 -0.27455 0.00000 0.00000 0.25677
|
|
173 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
174 21H-1 0.00000 0.00000 0.33391 0.00000 0.00000
|
|
175 21H+2 -0.07325 -0.37440 0.00000 0.00000 0.52274
|
|
176 21H-2 0.00000 0.00000 0.00000 -0.47375 0.00000
|
|
177 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
178 21H-3 0.00000 0.00000 0.22013 0.00000 0.00000
|
|
179 21H+4 -0.04160 0.03431 0.00000 0.00000 -0.20189
|
|
180 21H-4 0.00000 0.00000 0.00000 -0.01670 0.00000
|
|
181 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 21H-5 0.00000 0.00000 0.11278 0.00000 0.00000
|
|
183 3 H 1S 0.00322 -0.21601 0.07665 0.00000 0.44786
|
|
184 2S 0.06671 1.37776 -0.34763 0.00000 -1.56570
|
|
185 3S 2.47415 -4.63530 2.07060 0.00000 -0.92536
|
|
186 4S 1.61601 -1.55805 0.71609 0.00000 -0.11628
|
|
187 5S -0.01845 0.01398 0.09872 0.00000 0.05066
|
|
188 6PX 0.00000 0.00000 0.00000 0.01672 0.00000
|
|
189 6PY 0.02262 0.44619 -0.08550 0.00000 -0.56548
|
|
190 6PZ 0.24826 0.02988 0.30652 0.00000 0.11838
|
|
191 7PX 0.00000 0.00000 0.00000 -0.00263 0.00000
|
|
192 7PY -0.07072 -1.05020 0.16271 0.00000 1.35851
|
|
193 7PZ -0.35751 0.16329 -0.43730 0.00000 -0.34064
|
|
194 8PX 0.00000 0.00000 0.00000 -0.03886 0.00000
|
|
195 8PY -1.39755 2.07138 -1.57470 0.00000 -0.41957
|
|
196 8PZ 0.12872 -2.23928 -0.12954 0.00000 -0.35936
|
|
197 9PX 0.00000 0.00000 0.00000 0.09975 0.00000
|
|
198 9PY -0.54010 0.93566 -0.41071 0.00000 -0.28128
|
|
199 9PZ 0.42677 -0.52578 0.26792 0.00000 -0.21628
|
|
200 10D 0 0.05912 0.04519 0.12513 0.00000 0.15631
|
|
201 10D+1 0.00000 0.00000 0.00000 0.04226 0.00000
|
|
202 10D-1 -0.02464 -0.19448 -0.10053 0.00000 0.15213
|
|
203 10D+2 0.04038 -0.13649 0.10839 0.00000 0.20452
|
|
204 10D-2 0.00000 0.00000 0.00000 -0.06109 0.00000
|
|
205 11D 0 -0.42495 -0.47024 -0.58978 0.00000 -0.06813
|
|
206 11D+1 0.00000 0.00000 0.00000 -0.04256 0.00000
|
|
207 11D-1 0.16460 0.67243 0.30186 0.00000 -0.14663
|
|
208 11D+2 -0.26152 0.10673 -0.44012 0.00000 0.03827
|
|
209 11D-2 0.00000 0.00000 0.00000 0.13897 0.00000
|
|
210 12D 0 -0.13356 -0.05591 -0.33032 0.00000 -0.31870
|
|
211 12D+1 0.00000 0.00000 0.00000 -0.10557 0.00000
|
|
212 12D-1 -0.05406 0.78605 -0.03818 0.00000 -0.23445
|
|
213 12D+2 -0.22975 0.42318 -0.39299 0.00000 -0.40195
|
|
214 12D-2 0.00000 0.00000 0.00000 -0.06203 0.00000
|
|
215 13F 0 -0.01769 -0.02598 -0.05772 0.00000 0.00316
|
|
216 13F+1 0.00000 0.00000 0.00000 0.05035 0.00000
|
|
217 13F-1 0.14096 0.17072 0.11007 0.00000 -0.14686
|
|
218 13F+2 0.01770 0.04032 -0.01074 0.00000 0.03816
|
|
219 13F-2 0.00000 0.00000 0.00000 -0.05646 0.00000
|
|
220 13F+3 0.00000 0.00000 0.00000 0.03885 0.00000
|
|
221 13F-3 0.02767 0.07315 0.01406 0.00000 -0.13317
|
|
222 14F 0 0.00000 0.12468 -0.08161 0.00000 -0.23461
|
|
223 14F+1 0.00000 0.00000 0.00000 -0.07543 0.00000
|
|
224 14F-1 0.14762 0.20231 0.32883 0.00000 0.01708
|
|
225 14F+2 0.05646 0.19007 0.02739 0.00000 -0.25885
|
|
226 14F-2 0.00000 0.00000 0.00000 0.06479 0.00000
|
|
227 14F+3 0.00000 0.00000 0.00000 0.05164 0.00000
|
|
228 14F-3 0.03637 -0.11815 0.16302 0.00000 0.16233
|
|
229 15G 0 0.08552 0.10984 0.01557 0.00000 -0.11882
|
|
230 15G+1 0.00000 0.00000 0.00000 -0.03935 0.00000
|
|
231 15G-1 0.03588 0.02077 0.12487 0.00000 0.05640
|
|
232 15G+2 0.07061 0.07347 0.06822 0.00000 -0.09504
|
|
233 15G-2 0.00000 0.00000 0.00000 -0.03271 0.00000
|
|
234 15G+3 0.00000 0.00000 0.00000 -0.03673 0.00000
|
|
235 15G-3 -0.02053 -0.00703 0.02510 0.00000 0.03998
|
|
236 15G+4 -0.00464 0.00031 -0.00102 0.00000 -0.01017
|
|
237 15G-4 0.00000 0.00000 0.00000 -0.07838 0.00000
|
|
238 4 H 1S 0.00322 -0.21601 -0.07665 0.00000 0.44786
|
|
239 2S 0.06671 1.37776 0.34763 0.00000 -1.56570
|
|
240 3S 2.47415 -4.63530 -2.07060 0.00000 -0.92536
|
|
241 4S 1.61601 -1.55805 -0.71609 0.00000 -0.11628
|
|
242 5S -0.01845 0.01398 -0.09872 0.00000 0.05066
|
|
243 6PX 0.00000 0.00000 0.00000 -0.01672 0.00000
|
|
244 6PY -0.02262 -0.44619 -0.08550 0.00000 0.56548
|
|
245 6PZ 0.24826 0.02988 -0.30652 0.00000 0.11838
|
|
246 7PX 0.00000 0.00000 0.00000 0.00263 0.00000
|
|
247 7PY 0.07072 1.05020 0.16271 0.00000 -1.35851
|
|
248 7PZ -0.35751 0.16329 0.43730 0.00000 -0.34064
|
|
249 8PX 0.00000 0.00000 0.00000 0.03886 0.00000
|
|
250 8PY 1.39755 -2.07138 -1.57470 0.00000 0.41957
|
|
251 8PZ 0.12872 -2.23928 0.12954 0.00000 -0.35936
|
|
252 9PX 0.00000 0.00000 0.00000 -0.09975 0.00000
|
|
253 9PY 0.54010 -0.93566 -0.41071 0.00000 0.28128
|
|
254 9PZ 0.42677 -0.52578 -0.26792 0.00000 -0.21628
|
|
255 10D 0 0.05912 0.04519 -0.12513 0.00000 0.15631
|
|
256 10D+1 0.00000 0.00000 0.00000 -0.04226 0.00000
|
|
257 10D-1 0.02464 0.19448 -0.10053 0.00000 -0.15213
|
|
258 10D+2 0.04038 -0.13649 -0.10839 0.00000 0.20452
|
|
259 10D-2 0.00000 0.00000 0.00000 -0.06109 0.00000
|
|
260 11D 0 -0.42495 -0.47024 0.58978 0.00000 -0.06813
|
|
261 11D+1 0.00000 0.00000 0.00000 0.04256 0.00000
|
|
262 11D-1 -0.16460 -0.67243 0.30186 0.00000 0.14663
|
|
263 11D+2 -0.26152 0.10673 0.44012 0.00000 0.03827
|
|
264 11D-2 0.00000 0.00000 0.00000 0.13897 0.00000
|
|
265 12D 0 -0.13356 -0.05591 0.33032 0.00000 -0.31870
|
|
266 12D+1 0.00000 0.00000 0.00000 0.10557 0.00000
|
|
267 12D-1 0.05406 -0.78605 -0.03818 0.00000 0.23445
|
|
268 12D+2 -0.22975 0.42318 0.39299 0.00000 -0.40195
|
|
269 12D-2 0.00000 0.00000 0.00000 -0.06203 0.00000
|
|
270 13F 0 -0.01769 -0.02598 0.05772 0.00000 0.00316
|
|
271 13F+1 0.00000 0.00000 0.00000 -0.05035 0.00000
|
|
272 13F-1 -0.14096 -0.17072 0.11007 0.00000 0.14686
|
|
273 13F+2 0.01770 0.04032 0.01074 0.00000 0.03816
|
|
274 13F-2 0.00000 0.00000 0.00000 -0.05646 0.00000
|
|
275 13F+3 0.00000 0.00000 0.00000 -0.03885 0.00000
|
|
276 13F-3 -0.02767 -0.07315 0.01406 0.00000 0.13317
|
|
277 14F 0 0.00000 0.12468 0.08161 0.00000 -0.23461
|
|
278 14F+1 0.00000 0.00000 0.00000 0.07543 0.00000
|
|
279 14F-1 -0.14762 -0.20231 0.32883 0.00000 -0.01708
|
|
280 14F+2 0.05646 0.19007 -0.02739 0.00000 -0.25885
|
|
281 14F-2 0.00000 0.00000 0.00000 0.06479 0.00000
|
|
282 14F+3 0.00000 0.00000 0.00000 -0.05164 0.00000
|
|
283 14F-3 -0.03637 0.11815 0.16302 0.00000 -0.16233
|
|
284 15G 0 0.08552 0.10984 -0.01557 0.00000 -0.11882
|
|
285 15G+1 0.00000 0.00000 0.00000 0.03935 0.00000
|
|
286 15G-1 -0.03588 -0.02077 0.12487 0.00000 -0.05640
|
|
287 15G+2 0.07061 0.07347 -0.06822 0.00000 -0.09504
|
|
288 15G-2 0.00000 0.00000 0.00000 -0.03271 0.00000
|
|
289 15G+3 0.00000 0.00000 0.00000 0.03673 0.00000
|
|
290 15G-3 0.02053 0.00703 0.02510 0.00000 -0.03998
|
|
291 15G+4 -0.00464 0.00031 0.00102 0.00000 -0.01017
|
|
292 15G-4 0.00000 0.00000 0.00000 -0.07838 0.00000
|
|
281 282 283 284 285
|
|
(A1)--V (B2)--V (B1)--V (B2)--V (A2)--V
|
|
Eigenvalues -- 20.51073 20.79586 21.04174 21.59780 22.28016
|
|
1 1 O 1S 0.00238 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.03609 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.26261 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -0.88800 0.00000 0.00000 0.00000 0.00000
|
|
5 5S -0.27446 0.00000 0.00000 0.00000 0.00000
|
|
6 6S -1.22963 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.34056 0.00000 0.00000
|
|
8 7PY 0.00000 -0.12353 0.00000 -0.35952 0.00000
|
|
9 7PZ -0.17899 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 -1.09466 0.00000 0.00000
|
|
11 8PY 0.00000 0.28686 0.00000 1.28383 0.00000
|
|
12 8PZ 0.39138 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 2.46298 0.00000 0.00000
|
|
14 9PY 0.00000 -0.64753 0.00000 -3.28124 0.00000
|
|
15 9PZ 0.22378 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 1.37608 0.00000 0.00000
|
|
17 10PY 0.00000 0.89895 0.00000 -1.54514 0.00000
|
|
18 10PZ 0.22246 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.08740 0.00000 0.00000
|
|
20 11PY 0.00000 0.18534 0.00000 -0.13280 0.00000
|
|
21 11PZ 0.16566 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 -0.13444 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.44113 0.00000 0.00000
|
|
24 12D-1 0.00000 -0.21602 0.00000 -0.44466 0.00000
|
|
25 12D+2 0.11270 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 -1.56611
|
|
27 13D 0 0.05943 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 -0.03748 0.00000 0.00000
|
|
29 13D-1 0.00000 0.14185 0.00000 0.01458 0.00000
|
|
30 13D+2 -0.01242 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 1.69376
|
|
32 14D 0 -0.24268 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 -2.17242 0.00000 0.00000
|
|
34 14D-1 0.00000 0.06612 0.00000 2.92705 0.00000
|
|
35 14D+2 -0.38951 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 -1.21723
|
|
37 15D 0 0.10312 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 -0.80111 0.00000 0.00000
|
|
39 15D-1 0.00000 -0.44913 0.00000 0.93355 0.00000
|
|
40 15D+2 -0.05122 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.17268
|
|
42 16F 0 -0.03177 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 -1.31203 0.00000 0.00000
|
|
44 16F-1 0.00000 0.17682 0.00000 1.29513 0.00000
|
|
45 16F+2 -0.61741 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 -0.17259
|
|
47 16F+3 0.00000 0.00000 -0.01853 0.00000 0.00000
|
|
48 16F-3 0.00000 0.03150 0.00000 0.03240 0.00000
|
|
49 17F 0 0.12677 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 1.82285 0.00000 0.00000
|
|
51 17F-1 0.00000 -0.07647 0.00000 -2.10437 0.00000
|
|
52 17F+2 0.69452 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.21747
|
|
54 17F+3 0.00000 0.00000 0.01774 0.00000 0.00000
|
|
55 17F-3 0.00000 -0.02428 0.00000 -0.03491 0.00000
|
|
56 18F 0 0.01549 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.39790 0.00000 0.00000
|
|
58 18F-1 0.00000 0.19668 0.00000 -0.62734 0.00000
|
|
59 18F+2 0.10528 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.32053
|
|
61 18F+3 0.00000 0.00000 0.00482 0.00000 0.00000
|
|
62 18F-3 0.00000 -0.03421 0.00000 -0.01755 0.00000
|
|
63 19G 0 -0.07221 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 -0.27505 0.00000 0.00000
|
|
65 19G-1 0.00000 -0.11734 0.00000 0.30854 0.00000
|
|
66 19G+2 0.03644 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.17847
|
|
68 19G+3 0.00000 0.00000 0.01995 0.00000 0.00000
|
|
69 19G-3 0.00000 -0.11931 0.00000 -0.03782 0.00000
|
|
70 19G+4 0.02790 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00574
|
|
72 20G 0 -0.04535 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 -0.49584 0.00000 0.00000
|
|
74 20G-1 0.00000 -0.06890 0.00000 0.64379 0.00000
|
|
75 20G+2 -0.32585 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 -0.34389
|
|
77 20G+3 0.00000 0.00000 -0.02659 0.00000 0.00000
|
|
78 20G-3 0.00000 0.08020 0.00000 0.06276 0.00000
|
|
79 20G+4 -0.03252 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 -0.00780
|
|
81 21H 0 0.04904 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.36863 0.00000 0.00000
|
|
83 21H-1 0.00000 0.10837 0.00000 -0.40253 0.00000
|
|
84 21H+2 0.21574 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.11588
|
|
86 21H+3 0.00000 0.00000 0.01333 0.00000 0.00000
|
|
87 21H-3 0.00000 0.03542 0.00000 -0.03561 0.00000
|
|
88 21H+4 0.05097 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00597
|
|
90 21H+5 0.00000 0.00000 0.00026 0.00000 0.00000
|
|
91 21H-5 0.00000 -0.00558 0.00000 -0.00039 0.00000
|
|
92 2 C 1S -0.09762 0.00000 0.00000 0.00000 0.00000
|
|
93 2S 0.08382 0.00000 0.00000 0.00000 0.00000
|
|
94 3S 0.24231 0.00000 0.00000 0.00000 0.00000
|
|
95 4S 3.63570 0.00000 0.00000 0.00000 0.00000
|
|
96 5S -0.86818 0.00000 0.00000 0.00000 0.00000
|
|
97 6S 0.69892 0.00000 0.00000 0.00000 0.00000
|
|
98 7PX 0.00000 0.00000 0.12618 0.00000 0.00000
|
|
99 7PY 0.00000 0.11533 0.00000 0.15582 0.00000
|
|
100 7PZ 0.02099 0.00000 0.00000 0.00000 0.00000
|
|
101 8PX 0.00000 0.00000 0.24006 0.00000 0.00000
|
|
102 8PY 0.00000 -3.03877 0.00000 -1.36007 0.00000
|
|
103 8PZ -1.46936 0.00000 0.00000 0.00000 0.00000
|
|
104 9PX 0.00000 0.00000 -2.40645 0.00000 0.00000
|
|
105 9PY 0.00000 4.46557 0.00000 4.55969 0.00000
|
|
106 9PZ 2.15610 0.00000 0.00000 0.00000 0.00000
|
|
107 10PX 0.00000 0.00000 -0.42779 0.00000 0.00000
|
|
108 10PY 0.00000 1.93214 0.00000 1.39747 0.00000
|
|
109 10PZ 1.77187 0.00000 0.00000 0.00000 0.00000
|
|
110 11PX 0.00000 0.00000 -0.01450 0.00000 0.00000
|
|
111 11PY 0.00000 -0.21733 0.00000 0.12768 0.00000
|
|
112 11PZ -0.08492 0.00000 0.00000 0.00000 0.00000
|
|
113 12D 0 -0.15347 0.00000 0.00000 0.00000 0.00000
|
|
114 12D+1 0.00000 0.00000 0.46654 0.00000 0.00000
|
|
115 12D-1 0.00000 0.63745 0.00000 -0.70945 0.00000
|
|
116 12D+2 -0.42375 0.00000 0.00000 0.00000 0.00000
|
|
117 12D-2 0.00000 0.00000 0.00000 0.00000 -0.01077
|
|
118 13D 0 0.21526 0.00000 0.00000 0.00000 0.00000
|
|
119 13D+1 0.00000 0.00000 -0.82574 0.00000 0.00000
|
|
120 13D-1 0.00000 -0.20209 0.00000 1.48864 0.00000
|
|
121 13D+2 0.19627 0.00000 0.00000 0.00000 0.00000
|
|
122 13D-2 0.00000 0.00000 0.00000 0.00000 -0.02213
|
|
123 14D 0 -0.05221 0.00000 0.00000 0.00000 0.00000
|
|
124 14D+1 0.00000 0.00000 -2.03957 0.00000 0.00000
|
|
125 14D-1 0.00000 -3.62231 0.00000 1.91942 0.00000
|
|
126 14D+2 1.18148 0.00000 0.00000 0.00000 0.00000
|
|
127 14D-2 0.00000 0.00000 0.00000 0.00000 0.36101
|
|
128 15D 0 0.35519 0.00000 0.00000 0.00000 0.00000
|
|
129 15D+1 0.00000 0.00000 -0.25072 0.00000 0.00000
|
|
130 15D-1 0.00000 -1.39252 0.00000 0.04407 0.00000
|
|
131 15D+2 0.36628 0.00000 0.00000 0.00000 0.00000
|
|
132 15D-2 0.00000 0.00000 0.00000 0.00000 -0.18807
|
|
133 16F 0 0.05520 0.00000 0.00000 0.00000 0.00000
|
|
134 16F+1 0.00000 0.00000 0.05233 0.00000 0.00000
|
|
135 16F-1 0.00000 -0.07835 0.00000 -0.27348 0.00000
|
|
136 16F+2 0.09130 0.00000 0.00000 0.00000 0.00000
|
|
137 16F-2 0.00000 0.00000 0.00000 0.00000 -0.05811
|
|
138 16F+3 0.00000 0.00000 -0.03316 0.00000 0.00000
|
|
139 16F-3 0.00000 0.22315 0.00000 0.15005 0.00000
|
|
140 17F 0 -0.60323 0.00000 0.00000 0.00000 0.00000
|
|
141 17F+1 0.00000 0.00000 -1.73954 0.00000 0.00000
|
|
142 17F-1 0.00000 0.39777 0.00000 2.61340 0.00000
|
|
143 17F+2 -1.12367 0.00000 0.00000 0.00000 0.00000
|
|
144 17F-2 0.00000 0.00000 0.00000 0.00000 0.28074
|
|
145 17F+3 0.00000 0.00000 0.07177 0.00000 0.00000
|
|
146 17F-3 0.00000 -1.38157 0.00000 -0.03776 0.00000
|
|
147 18F 0 -0.19426 0.00000 0.00000 0.00000 0.00000
|
|
148 18F+1 0.00000 0.00000 -0.56270 0.00000 0.00000
|
|
149 18F-1 0.00000 -0.07107 0.00000 0.48181 0.00000
|
|
150 18F+2 -0.74838 0.00000 0.00000 0.00000 0.00000
|
|
151 18F-2 0.00000 0.00000 0.00000 0.00000 0.07161
|
|
152 18F+3 0.00000 0.00000 0.06800 0.00000 0.00000
|
|
153 18F-3 0.00000 -0.72640 0.00000 -0.15412 0.00000
|
|
154 19G 0 0.18774 0.00000 0.00000 0.00000 0.00000
|
|
155 19G+1 0.00000 0.00000 -0.56655 0.00000 0.00000
|
|
156 19G-1 0.00000 0.14918 0.00000 0.49355 0.00000
|
|
157 19G+2 0.27908 0.00000 0.00000 0.00000 0.00000
|
|
158 19G-2 0.00000 0.00000 0.00000 0.00000 0.00780
|
|
159 19G+3 0.00000 0.00000 0.03630 0.00000 0.00000
|
|
160 19G-3 0.00000 0.50600 0.00000 -0.17379 0.00000
|
|
161 19G+4 -0.29156 0.00000 0.00000 0.00000 0.00000
|
|
162 19G-4 0.00000 0.00000 0.00000 0.00000 -0.01697
|
|
163 20G 0 0.99640 0.00000 0.00000 0.00000 0.00000
|
|
164 20G+1 0.00000 0.00000 -0.89094 0.00000 0.00000
|
|
165 20G-1 0.00000 1.34694 0.00000 1.38012 0.00000
|
|
166 20G+2 1.14484 0.00000 0.00000 0.00000 0.00000
|
|
167 20G-2 0.00000 0.00000 0.00000 0.00000 0.52933
|
|
168 20G+3 0.00000 0.00000 -0.08838 0.00000 0.00000
|
|
169 20G-3 0.00000 1.23676 0.00000 0.16431 0.00000
|
|
170 20G+4 -0.20264 0.00000 0.00000 0.00000 0.00000
|
|
171 20G-4 0.00000 0.00000 0.00000 0.00000 0.07142
|
|
172 21H 0 0.18370 0.00000 0.00000 0.00000 0.00000
|
|
173 21H+1 0.00000 0.00000 -0.55730 0.00000 0.00000
|
|
174 21H-1 0.00000 -0.76087 0.00000 0.94552 0.00000
|
|
175 21H+2 0.47238 0.00000 0.00000 0.00000 0.00000
|
|
176 21H-2 0.00000 0.00000 0.00000 0.00000 0.14781
|
|
177 21H+3 0.00000 0.00000 -0.02801 0.00000 0.00000
|
|
178 21H-3 0.00000 -0.51786 0.00000 0.11268 0.00000
|
|
179 21H+4 0.45305 0.00000 0.00000 0.00000 0.00000
|
|
180 21H-4 0.00000 0.00000 0.00000 0.00000 0.01140
|
|
181 21H+5 0.00000 0.00000 -0.01308 0.00000 0.00000
|
|
182 21H-5 0.00000 0.20203 0.00000 0.00640 0.00000
|
|
183 3 H 1S -0.87633 1.05181 0.00000 -0.05371 0.00000
|
|
184 2S 3.33895 -4.16972 0.00000 0.03831 0.00000
|
|
185 3S -0.58387 -0.96373 0.00000 -0.88598 0.00000
|
|
186 4S -0.40633 -0.47892 0.00000 -1.09602 0.00000
|
|
187 5S -0.07366 0.17188 0.00000 -0.01308 0.00000
|
|
188 6PX 0.00000 0.00000 0.01032 0.00000 -0.00743
|
|
189 6PY 0.95169 -1.00666 0.00000 0.12261 0.00000
|
|
190 6PZ -0.66149 0.69863 0.00000 -0.01655 0.00000
|
|
191 7PX 0.00000 0.00000 -0.02598 0.00000 0.01108
|
|
192 7PY -2.29830 2.74829 0.00000 -0.30351 0.00000
|
|
193 7PZ 1.64116 -1.83106 0.00000 0.01004 0.00000
|
|
194 8PX 0.00000 0.00000 0.13901 0.00000 -0.09778
|
|
195 8PY 1.17724 -1.33237 0.00000 0.36165 0.00000
|
|
196 8PZ -1.58494 0.23657 0.00000 -0.17718 0.00000
|
|
197 9PX 0.00000 0.00000 0.04119 0.00000 0.11942
|
|
198 9PY 0.51780 -0.34302 0.00000 0.41853 0.00000
|
|
199 9PZ -0.41846 0.31508 0.00000 -0.35372 0.00000
|
|
200 10D 0 0.13407 0.05926 0.00000 -0.10444 0.00000
|
|
201 10D+1 0.00000 0.00000 -0.01055 0.00000 -0.02880
|
|
202 10D-1 -0.37828 0.41463 0.00000 -0.02071 0.00000
|
|
203 10D+2 -0.24966 0.43430 0.00000 -0.04572 0.00000
|
|
204 10D-2 0.00000 0.00000 0.01551 0.00000 -0.02864
|
|
205 11D 0 -0.26201 -0.04008 0.00000 0.09651 0.00000
|
|
206 11D+1 0.00000 0.00000 0.03285 0.00000 0.05466
|
|
207 11D-1 0.00595 0.21010 0.00000 -0.21421 0.00000
|
|
208 11D+2 0.00461 -0.21689 0.00000 -0.08287 0.00000
|
|
209 11D-2 0.00000 0.00000 -0.01678 0.00000 0.07711
|
|
210 12D 0 -0.20132 -0.06474 0.00000 0.06291 0.00000
|
|
211 12D+1 0.00000 0.00000 0.04596 0.00000 0.07647
|
|
212 12D-1 0.96507 -0.81389 0.00000 0.15820 0.00000
|
|
213 12D+2 0.61957 -0.85483 0.00000 0.10759 0.00000
|
|
214 12D-2 0.00000 0.00000 -0.05347 0.00000 0.04482
|
|
215 13F 0 -0.09812 0.19229 0.00000 -0.16193 0.00000
|
|
216 13F+1 0.00000 0.00000 0.02005 0.00000 -0.00487
|
|
217 13F-1 -0.15113 0.06469 0.00000 0.01945 0.00000
|
|
218 13F+2 -0.20574 0.26407 0.00000 -0.15307 0.00000
|
|
219 13F-2 0.00000 0.00000 0.02085 0.00000 0.01872
|
|
220 13F+3 0.00000 0.00000 0.01503 0.00000 -0.01869
|
|
221 13F-3 0.09714 -0.11043 0.00000 0.02616 0.00000
|
|
222 14F 0 0.04458 -0.05159 0.00000 0.05194 0.00000
|
|
223 14F+1 0.00000 0.00000 -0.01441 0.00000 0.06320
|
|
224 14F-1 0.21550 -0.09205 0.00000 -0.14015 0.00000
|
|
225 14F+2 0.28205 -0.40641 0.00000 -0.06471 0.00000
|
|
226 14F-2 0.00000 0.00000 -0.03699 0.00000 -0.04789
|
|
227 14F+3 0.00000 0.00000 0.00171 0.00000 0.06334
|
|
228 14F-3 -0.25163 0.36437 0.00000 -0.02082 0.00000
|
|
229 15G 0 -0.04743 0.07017 0.00000 -0.03644 0.00000
|
|
230 15G+1 0.00000 0.00000 0.00838 0.00000 0.00544
|
|
231 15G-1 0.02454 -0.11397 0.00000 0.13084 0.00000
|
|
232 15G+2 -0.04799 0.01428 0.00000 -0.06215 0.00000
|
|
233 15G-2 0.00000 0.00000 -0.01278 0.00000 -0.01245
|
|
234 15G+3 0.00000 0.00000 0.02673 0.00000 0.01060
|
|
235 15G-3 0.02078 0.02677 0.00000 0.10712 0.00000
|
|
236 15G+4 -0.03160 0.04090 0.00000 -0.03127 0.00000
|
|
237 15G-4 0.00000 0.00000 -0.00982 0.00000 0.00806
|
|
238 4 H 1S -0.87633 -1.05181 0.00000 0.05371 0.00000
|
|
239 2S 3.33895 4.16972 0.00000 -0.03831 0.00000
|
|
240 3S -0.58387 0.96373 0.00000 0.88598 0.00000
|
|
241 4S -0.40633 0.47892 0.00000 1.09602 0.00000
|
|
242 5S -0.07366 -0.17188 0.00000 0.01308 0.00000
|
|
243 6PX 0.00000 0.00000 0.01032 0.00000 0.00743
|
|
244 6PY -0.95169 -1.00666 0.00000 0.12261 0.00000
|
|
245 6PZ -0.66149 -0.69863 0.00000 0.01655 0.00000
|
|
246 7PX 0.00000 0.00000 -0.02598 0.00000 -0.01108
|
|
247 7PY 2.29830 2.74829 0.00000 -0.30351 0.00000
|
|
248 7PZ 1.64116 1.83106 0.00000 -0.01004 0.00000
|
|
249 8PX 0.00000 0.00000 0.13901 0.00000 0.09778
|
|
250 8PY -1.17724 -1.33237 0.00000 0.36165 0.00000
|
|
251 8PZ -1.58494 -0.23657 0.00000 0.17718 0.00000
|
|
252 9PX 0.00000 0.00000 0.04119 0.00000 -0.11942
|
|
253 9PY -0.51780 -0.34302 0.00000 0.41853 0.00000
|
|
254 9PZ -0.41846 -0.31508 0.00000 0.35372 0.00000
|
|
255 10D 0 0.13407 -0.05926 0.00000 0.10444 0.00000
|
|
256 10D+1 0.00000 0.00000 -0.01055 0.00000 0.02880
|
|
257 10D-1 0.37828 0.41463 0.00000 -0.02071 0.00000
|
|
258 10D+2 -0.24966 -0.43430 0.00000 0.04572 0.00000
|
|
259 10D-2 0.00000 0.00000 -0.01551 0.00000 -0.02864
|
|
260 11D 0 -0.26201 0.04008 0.00000 -0.09651 0.00000
|
|
261 11D+1 0.00000 0.00000 0.03285 0.00000 -0.05466
|
|
262 11D-1 -0.00595 0.21010 0.00000 -0.21421 0.00000
|
|
263 11D+2 0.00461 0.21689 0.00000 0.08287 0.00000
|
|
264 11D-2 0.00000 0.00000 0.01678 0.00000 0.07711
|
|
265 12D 0 -0.20132 0.06474 0.00000 -0.06291 0.00000
|
|
266 12D+1 0.00000 0.00000 0.04596 0.00000 -0.07647
|
|
267 12D-1 -0.96507 -0.81389 0.00000 0.15820 0.00000
|
|
268 12D+2 0.61957 0.85483 0.00000 -0.10759 0.00000
|
|
269 12D-2 0.00000 0.00000 0.05347 0.00000 0.04482
|
|
270 13F 0 -0.09812 -0.19229 0.00000 0.16193 0.00000
|
|
271 13F+1 0.00000 0.00000 0.02005 0.00000 0.00487
|
|
272 13F-1 0.15113 0.06469 0.00000 0.01945 0.00000
|
|
273 13F+2 -0.20574 -0.26407 0.00000 0.15307 0.00000
|
|
274 13F-2 0.00000 0.00000 -0.02085 0.00000 0.01872
|
|
275 13F+3 0.00000 0.00000 0.01503 0.00000 0.01869
|
|
276 13F-3 -0.09714 -0.11043 0.00000 0.02616 0.00000
|
|
277 14F 0 0.04458 0.05159 0.00000 -0.05194 0.00000
|
|
278 14F+1 0.00000 0.00000 -0.01441 0.00000 -0.06320
|
|
279 14F-1 -0.21550 -0.09205 0.00000 -0.14015 0.00000
|
|
280 14F+2 0.28205 0.40641 0.00000 0.06471 0.00000
|
|
281 14F-2 0.00000 0.00000 0.03699 0.00000 -0.04789
|
|
282 14F+3 0.00000 0.00000 0.00171 0.00000 -0.06334
|
|
283 14F-3 0.25163 0.36437 0.00000 -0.02082 0.00000
|
|
284 15G 0 -0.04743 -0.07017 0.00000 0.03644 0.00000
|
|
285 15G+1 0.00000 0.00000 0.00838 0.00000 -0.00544
|
|
286 15G-1 -0.02454 -0.11397 0.00000 0.13084 0.00000
|
|
287 15G+2 -0.04799 -0.01428 0.00000 0.06215 0.00000
|
|
288 15G-2 0.00000 0.00000 0.01278 0.00000 -0.01245
|
|
289 15G+3 0.00000 0.00000 0.02673 0.00000 -0.01060
|
|
290 15G-3 -0.02078 0.02677 0.00000 0.10712 0.00000
|
|
291 15G+4 -0.03160 -0.04090 0.00000 0.03127 0.00000
|
|
292 15G-4 0.00000 0.00000 0.00982 0.00000 0.00806
|
|
286 287 288 289 290
|
|
(A1)--V (A1)--V (B1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 22.30450 22.41779 23.34545 23.66165 24.10198
|
|
1 1 O 1S 0.06155 -0.01666 0.00000 0.00000 0.01813
|
|
2 2S -0.15494 0.05788 0.00000 0.00000 -0.14194
|
|
3 3S -0.75915 0.35614 0.00000 0.00000 -1.25895
|
|
4 4S -1.83844 -0.35495 0.00000 0.00000 5.03725
|
|
5 5S 13.02888 -2.33523 0.00000 0.00000 -6.49186
|
|
6 6S 6.07928 -0.46570 0.00000 0.00000 -5.70560
|
|
7 7PX 0.00000 0.00000 -0.31883 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 -0.36996 0.00000
|
|
9 7PZ -0.65202 0.05666 0.00000 0.00000 0.70820
|
|
10 8PX 0.00000 0.00000 1.01410 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 1.19910 0.00000
|
|
12 8PZ 2.62141 -0.31255 0.00000 0.00000 -2.15509
|
|
13 9PX 0.00000 0.00000 -1.96053 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 -2.51005 0.00000
|
|
15 9PZ -7.34226 1.47379 0.00000 0.00000 2.11645
|
|
16 10PX 0.00000 0.00000 -3.69140 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 -4.49505 0.00000
|
|
18 10PZ -6.40699 1.13366 0.00000 0.00000 6.89207
|
|
19 11PX 0.00000 0.00000 -0.07418 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 -0.05561 0.00000
|
|
21 11PZ -0.67022 0.06484 0.00000 0.00000 0.58186
|
|
22 12D 0 -0.60458 0.13071 0.00000 0.00000 -1.51619
|
|
23 12D+1 0.00000 0.00000 1.57341 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 1.57183 0.00000
|
|
25 12D+2 -0.20203 -1.54999 0.00000 0.00000 -0.05740
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.03129 -0.06358 0.00000 0.00000 2.47405
|
|
28 13D+1 0.00000 0.00000 -2.20162 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 -2.30444 0.00000
|
|
30 13D+2 0.20336 1.72522 0.00000 0.00000 0.07120
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 3.96086 -0.69863 0.00000 0.00000 -3.46703
|
|
33 14D+1 0.00000 0.00000 3.41079 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 3.97875 0.00000
|
|
35 14D+2 -0.07357 -1.37171 0.00000 0.00000 -0.06552
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 1.73213 -0.48418 0.00000 0.00000 -2.45870
|
|
38 15D+1 0.00000 0.00000 1.98594 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 2.38739 0.00000
|
|
40 15D+2 0.03400 0.10326 0.00000 0.00000 0.06824
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 1.15532 -0.14298 0.00000 0.00000 -0.61714
|
|
43 16F+1 0.00000 0.00000 0.51456 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.57140 0.00000
|
|
45 16F+2 0.04741 -0.21279 0.00000 0.00000 -0.00411
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 -0.00618 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 -0.00365 0.00000
|
|
49 17F 0 -2.09384 0.28132 0.00000 0.00000 0.86338
|
|
50 17F+1 0.00000 0.00000 -0.86401 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 -0.98418 0.00000
|
|
52 17F+2 -0.08327 0.27424 0.00000 0.00000 -0.00124
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00892 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00661 0.00000
|
|
56 18F 0 -0.67757 0.26705 0.00000 0.00000 1.43739
|
|
57 18F+1 0.00000 0.00000 -1.57194 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 -1.78115 0.00000
|
|
59 18F+2 -0.00348 0.44552 0.00000 0.00000 -0.01430
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 -0.00909 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 -0.01326 0.00000
|
|
63 19G 0 0.29750 0.01247 0.00000 0.00000 0.19379
|
|
64 19G+1 0.00000 0.00000 -0.20374 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 -0.20971 0.00000
|
|
66 19G+2 0.02317 0.20553 0.00000 0.00000 0.01502
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 -0.00235 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 -0.01417 0.00000
|
|
70 19G+4 0.00246 0.01266 0.00000 0.00000 0.00097
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.67811 -0.16232 0.00000 0.00000 -0.74258
|
|
73 20G+1 0.00000 0.00000 0.82498 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.84770 0.00000
|
|
75 20G+2 0.03806 -0.40770 0.00000 0.00000 0.01123
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 -0.00018 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.01185 0.00000
|
|
79 20G+4 -0.00209 -0.01614 0.00000 0.00000 -0.00154
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 -0.44469 0.05700 0.00000 0.00000 0.22112
|
|
82 21H+1 0.00000 0.00000 -0.26843 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 -0.22848 0.00000
|
|
84 21H+2 -0.03107 0.11929 0.00000 0.00000 -0.02882
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00586 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00876 0.00000
|
|
88 21H+4 -0.00178 0.01119 0.00000 0.00000 0.00046
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00028 0.00000
|
|
92 2 C 1S -0.03538 0.01216 0.00000 0.00000 -0.05473
|
|
93 2S 0.37747 -0.05669 0.00000 0.00000 -0.27007
|
|
94 3S 3.74050 -0.66650 0.00000 0.00000 -2.60407
|
|
95 4S -7.32866 1.21595 0.00000 0.00000 8.04916
|
|
96 5S -11.83500 3.38747 0.00000 0.00000 7.67030
|
|
97 6S -1.93849 0.60950 0.00000 0.00000 1.71933
|
|
98 7PX 0.00000 0.00000 -0.07389 0.00000 0.00000
|
|
99 7PY 0.00000 0.00000 0.00000 0.01608 0.00000
|
|
100 7PZ 0.72058 -0.03778 0.00000 0.00000 -0.49221
|
|
101 8PX 0.00000 0.00000 -0.40740 0.00000 0.00000
|
|
102 8PY 0.00000 0.00000 0.00000 -1.10479 0.00000
|
|
103 8PZ -1.28050 -0.39821 0.00000 0.00000 2.40852
|
|
104 9PX 0.00000 0.00000 3.82442 0.00000 0.00000
|
|
105 9PY 0.00000 0.00000 0.00000 4.74634 0.00000
|
|
106 9PZ -8.10787 3.46884 0.00000 0.00000 3.14316
|
|
107 10PX 0.00000 0.00000 0.99877 0.00000 0.00000
|
|
108 10PY 0.00000 0.00000 0.00000 1.95468 0.00000
|
|
109 10PZ -3.41301 -0.22624 0.00000 0.00000 1.15966
|
|
110 11PX 0.00000 0.00000 -0.05383 0.00000 0.00000
|
|
111 11PY 0.00000 0.00000 0.00000 -0.40311 0.00000
|
|
112 11PZ 0.07447 -0.07343 0.00000 0.00000 0.11988
|
|
113 12D 0 0.76606 -0.10647 0.00000 0.00000 -0.10880
|
|
114 12D+1 0.00000 0.00000 -0.25783 0.00000 0.00000
|
|
115 12D-1 0.00000 0.00000 0.00000 -0.17256 0.00000
|
|
116 12D+2 -0.02374 0.00452 0.00000 0.00000 0.13576
|
|
117 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 13D 0 -2.68425 0.43819 0.00000 0.00000 1.72220
|
|
119 13D+1 0.00000 0.00000 0.54279 0.00000 0.00000
|
|
120 13D-1 0.00000 0.00000 0.00000 0.45093 0.00000
|
|
121 13D+2 0.32376 -0.08923 0.00000 0.00000 -0.40813
|
|
122 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 14D 0 -4.84720 -0.21120 0.00000 0.00000 -0.17366
|
|
124 14D+1 0.00000 0.00000 3.62114 0.00000 0.00000
|
|
125 14D-1 0.00000 0.00000 0.00000 4.55176 0.00000
|
|
126 14D+2 -0.27593 -0.37742 0.00000 0.00000 -0.86858
|
|
127 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 15D 0 -1.22923 -0.30375 0.00000 0.00000 0.03271
|
|
129 15D+1 0.00000 0.00000 0.65509 0.00000 0.00000
|
|
130 15D-1 0.00000 0.00000 0.00000 0.88200 0.00000
|
|
131 15D+2 -0.04053 -0.52600 0.00000 0.00000 -0.29694
|
|
132 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 16F 0 -0.63261 0.02946 0.00000 0.00000 0.53419
|
|
134 16F+1 0.00000 0.00000 -0.08423 0.00000 0.00000
|
|
135 16F-1 0.00000 0.00000 0.00000 -0.13804 0.00000
|
|
136 16F+2 -0.11711 -0.00197 0.00000 0.00000 0.07191
|
|
137 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 16F+3 0.00000 0.00000 0.01347 0.00000 0.00000
|
|
139 16F-3 0.00000 0.00000 0.00000 0.04765 0.00000
|
|
140 17F 0 -1.66716 0.58310 0.00000 0.00000 0.18080
|
|
141 17F+1 0.00000 0.00000 1.85953 0.00000 0.00000
|
|
142 17F-1 0.00000 0.00000 0.00000 2.10662 0.00000
|
|
143 17F+2 -0.07784 0.21085 0.00000 0.00000 0.25171
|
|
144 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 17F+3 0.00000 0.00000 -0.03747 0.00000 0.00000
|
|
146 17F-3 0.00000 0.00000 0.00000 -0.14270 0.00000
|
|
147 18F 0 -0.60406 0.54346 0.00000 0.00000 -0.23772
|
|
148 18F+1 0.00000 0.00000 1.10150 0.00000 0.00000
|
|
149 18F-1 0.00000 0.00000 0.00000 1.12769 0.00000
|
|
150 18F+2 0.12459 0.32445 0.00000 0.00000 0.01434
|
|
151 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 18F+3 0.00000 0.00000 0.02385 0.00000 0.00000
|
|
153 18F-3 0.00000 0.00000 0.00000 -0.19798 0.00000
|
|
154 19G 0 -0.53671 0.07072 0.00000 0.00000 -0.02388
|
|
155 19G+1 0.00000 0.00000 0.34054 0.00000 0.00000
|
|
156 19G-1 0.00000 0.00000 0.00000 0.29619 0.00000
|
|
157 19G+2 0.10248 0.01323 0.00000 0.00000 -0.04780
|
|
158 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 19G+3 0.00000 0.00000 0.00462 0.00000 0.00000
|
|
160 19G-3 0.00000 0.00000 0.00000 0.03499 0.00000
|
|
161 19G+4 0.02196 0.00121 0.00000 0.00000 0.04354
|
|
162 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
163 20G 0 -0.47191 0.64232 0.00000 0.00000 -0.20676
|
|
164 20G+1 0.00000 0.00000 0.87060 0.00000 0.00000
|
|
165 20G-1 0.00000 0.00000 0.00000 1.61008 0.00000
|
|
166 20G+2 0.05911 1.02887 0.00000 0.00000 0.18304
|
|
167 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 20G+3 0.00000 0.00000 0.03072 0.00000 0.00000
|
|
169 20G-3 0.00000 0.00000 0.00000 0.20785 0.00000
|
|
170 20G+4 0.08967 0.19908 0.00000 0.00000 0.10097
|
|
171 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
172 21H 0 -0.38700 -0.01535 0.00000 0.00000 -0.30789
|
|
173 21H+1 0.00000 0.00000 0.23449 0.00000 0.00000
|
|
174 21H-1 0.00000 0.00000 0.00000 0.13599 0.00000
|
|
175 21H+2 -0.21004 0.10836 0.00000 0.00000 -0.12684
|
|
176 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
177 21H+3 0.00000 0.00000 -0.02799 0.00000 0.00000
|
|
178 21H-3 0.00000 0.00000 0.00000 -0.09838 0.00000
|
|
179 21H+4 -0.05603 -0.00236 0.00000 0.00000 -0.03450
|
|
180 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
181 21H+5 0.00000 0.00000 -0.00296 0.00000 0.00000
|
|
182 21H-5 0.00000 0.00000 0.00000 -0.00214 0.00000
|
|
183 3 H 1S 0.05099 -0.05696 0.00000 0.12158 0.02902
|
|
184 2S -0.52630 0.48145 0.00000 -0.75274 0.21616
|
|
185 3S 0.94049 -0.96160 0.00000 0.61063 -1.64343
|
|
186 4S 0.55883 -0.68046 0.00000 -0.19754 -0.82479
|
|
187 5S 0.13992 -0.03765 0.00000 0.32207 -0.07262
|
|
188 6PX 0.00000 0.00000 0.01300 0.00000 0.00000
|
|
189 6PY 0.03406 0.03526 0.00000 -0.11448 -0.02706
|
|
190 6PZ 0.05879 0.02263 0.00000 0.05327 0.04645
|
|
191 7PX 0.00000 0.00000 -0.02997 0.00000 0.00000
|
|
192 7PY 0.10662 -0.13811 0.00000 0.42558 -0.02786
|
|
193 7PZ -0.20091 0.06906 0.00000 -0.24285 -0.04881
|
|
194 8PX 0.00000 0.00000 -0.01264 0.00000 0.00000
|
|
195 8PY -0.84758 -0.26664 0.00000 -0.70010 0.71215
|
|
196 8PZ 0.15996 -1.05366 0.00000 -0.01714 -0.87356
|
|
197 9PX 0.00000 0.00000 0.02768 0.00000 0.00000
|
|
198 9PY -0.50016 0.01474 0.00000 -0.17995 0.28355
|
|
199 9PZ 0.11226 -0.38070 0.00000 -0.19873 -0.44931
|
|
200 10D 0 0.01441 0.11889 0.00000 -0.02376 -0.01234
|
|
201 10D+1 0.00000 0.00000 0.00160 0.00000 0.00000
|
|
202 10D-1 0.08695 -0.06557 0.00000 0.01455 -0.03991
|
|
203 10D+2 0.08603 0.00241 0.00000 0.09968 -0.04247
|
|
204 10D-2 0.00000 0.00000 0.00140 0.00000 0.00000
|
|
205 11D 0 -0.20644 -0.42676 0.00000 0.09603 -0.09007
|
|
206 11D+1 0.00000 0.00000 -0.01828 0.00000 0.00000
|
|
207 11D-1 -0.14477 0.20868 0.00000 0.08792 0.33847
|
|
208 11D+2 -0.33399 -0.05883 0.00000 -0.16820 0.13614
|
|
209 11D-2 0.00000 0.00000 0.02217 0.00000 0.00000
|
|
210 12D 0 -0.11681 -0.26613 0.00000 -0.27575 -0.14162
|
|
211 12D+1 0.00000 0.00000 0.02143 0.00000 0.00000
|
|
212 12D-1 -0.17717 0.26922 0.00000 -0.06785 0.30028
|
|
213 12D+2 -0.30650 -0.20830 0.00000 -0.26375 0.10621
|
|
214 12D-2 0.00000 0.00000 -0.00166 0.00000 0.00000
|
|
215 13F 0 -0.02418 -0.03257 0.00000 0.03551 0.02239
|
|
216 13F+1 0.00000 0.00000 0.01419 0.00000 0.00000
|
|
217 13F-1 0.08310 0.01685 0.00000 -0.03620 0.05415
|
|
218 13F+2 -0.01227 0.00550 0.00000 -0.00135 0.04871
|
|
219 13F-2 0.00000 0.00000 0.00009 0.00000 0.00000
|
|
220 13F+3 0.00000 0.00000 0.01325 0.00000 0.00000
|
|
221 13F-3 0.05282 -0.01631 0.00000 -0.01366 -0.00405
|
|
222 14F 0 -0.06987 -0.02248 0.00000 0.04456 0.05617
|
|
223 14F+1 0.00000 0.00000 0.00429 0.00000 0.00000
|
|
224 14F-1 0.04664 0.17564 0.00000 0.02473 0.07715
|
|
225 14F+2 -0.13502 0.02860 0.00000 -0.02256 0.09516
|
|
226 14F-2 0.00000 0.00000 0.01127 0.00000 0.00000
|
|
227 14F+3 0.00000 0.00000 -0.00761 0.00000 0.00000
|
|
228 14F-3 0.15330 0.03178 0.00000 0.10952 -0.04487
|
|
229 15G 0 0.04197 0.01010 0.00000 0.01459 0.03492
|
|
230 15G+1 0.00000 0.00000 0.01058 0.00000 0.00000
|
|
231 15G-1 0.04256 0.01783 0.00000 -0.03105 -0.01892
|
|
232 15G+2 0.03653 -0.00547 0.00000 -0.00091 0.02034
|
|
233 15G-2 0.00000 0.00000 -0.02065 0.00000 0.00000
|
|
234 15G+3 0.00000 0.00000 0.00297 0.00000 0.00000
|
|
235 15G-3 0.05114 -0.00385 0.00000 0.02040 -0.01401
|
|
236 15G+4 0.04983 -0.01374 0.00000 0.00774 -0.01624
|
|
237 15G-4 0.00000 0.00000 -0.00059 0.00000 0.00000
|
|
238 4 H 1S 0.05099 -0.05696 0.00000 -0.12158 0.02902
|
|
239 2S -0.52630 0.48145 0.00000 0.75274 0.21616
|
|
240 3S 0.94049 -0.96160 0.00000 -0.61063 -1.64343
|
|
241 4S 0.55883 -0.68046 0.00000 0.19754 -0.82479
|
|
242 5S 0.13992 -0.03765 0.00000 -0.32207 -0.07262
|
|
243 6PX 0.00000 0.00000 0.01300 0.00000 0.00000
|
|
244 6PY -0.03406 -0.03526 0.00000 -0.11448 0.02706
|
|
245 6PZ 0.05879 0.02263 0.00000 -0.05327 0.04645
|
|
246 7PX 0.00000 0.00000 -0.02997 0.00000 0.00000
|
|
247 7PY -0.10662 0.13811 0.00000 0.42558 0.02786
|
|
248 7PZ -0.20091 0.06906 0.00000 0.24285 -0.04881
|
|
249 8PX 0.00000 0.00000 -0.01264 0.00000 0.00000
|
|
250 8PY 0.84758 0.26664 0.00000 -0.70010 -0.71215
|
|
251 8PZ 0.15996 -1.05366 0.00000 0.01714 -0.87356
|
|
252 9PX 0.00000 0.00000 0.02768 0.00000 0.00000
|
|
253 9PY 0.50016 -0.01474 0.00000 -0.17995 -0.28355
|
|
254 9PZ 0.11226 -0.38070 0.00000 0.19873 -0.44931
|
|
255 10D 0 0.01441 0.11889 0.00000 0.02376 -0.01234
|
|
256 10D+1 0.00000 0.00000 0.00160 0.00000 0.00000
|
|
257 10D-1 -0.08695 0.06557 0.00000 0.01455 0.03991
|
|
258 10D+2 0.08603 0.00241 0.00000 -0.09968 -0.04247
|
|
259 10D-2 0.00000 0.00000 -0.00140 0.00000 0.00000
|
|
260 11D 0 -0.20644 -0.42676 0.00000 -0.09603 -0.09007
|
|
261 11D+1 0.00000 0.00000 -0.01828 0.00000 0.00000
|
|
262 11D-1 0.14477 -0.20868 0.00000 0.08792 -0.33847
|
|
263 11D+2 -0.33399 -0.05883 0.00000 0.16820 0.13614
|
|
264 11D-2 0.00000 0.00000 -0.02217 0.00000 0.00000
|
|
265 12D 0 -0.11681 -0.26613 0.00000 0.27575 -0.14162
|
|
266 12D+1 0.00000 0.00000 0.02143 0.00000 0.00000
|
|
267 12D-1 0.17717 -0.26922 0.00000 -0.06785 -0.30028
|
|
268 12D+2 -0.30650 -0.20830 0.00000 0.26375 0.10621
|
|
269 12D-2 0.00000 0.00000 0.00166 0.00000 0.00000
|
|
270 13F 0 -0.02418 -0.03257 0.00000 -0.03551 0.02239
|
|
271 13F+1 0.00000 0.00000 0.01419 0.00000 0.00000
|
|
272 13F-1 -0.08310 -0.01685 0.00000 -0.03620 -0.05415
|
|
273 13F+2 -0.01227 0.00550 0.00000 0.00135 0.04871
|
|
274 13F-2 0.00000 0.00000 -0.00009 0.00000 0.00000
|
|
275 13F+3 0.00000 0.00000 0.01325 0.00000 0.00000
|
|
276 13F-3 -0.05282 0.01631 0.00000 -0.01366 0.00405
|
|
277 14F 0 -0.06987 -0.02248 0.00000 -0.04456 0.05617
|
|
278 14F+1 0.00000 0.00000 0.00429 0.00000 0.00000
|
|
279 14F-1 -0.04664 -0.17564 0.00000 0.02473 -0.07715
|
|
280 14F+2 -0.13502 0.02860 0.00000 0.02256 0.09516
|
|
281 14F-2 0.00000 0.00000 -0.01127 0.00000 0.00000
|
|
282 14F+3 0.00000 0.00000 -0.00761 0.00000 0.00000
|
|
283 14F-3 -0.15330 -0.03178 0.00000 0.10952 0.04487
|
|
284 15G 0 0.04197 0.01010 0.00000 -0.01459 0.03492
|
|
285 15G+1 0.00000 0.00000 0.01058 0.00000 0.00000
|
|
286 15G-1 -0.04256 -0.01783 0.00000 -0.03105 0.01892
|
|
287 15G+2 0.03653 -0.00547 0.00000 0.00091 0.02034
|
|
288 15G-2 0.00000 0.00000 0.02065 0.00000 0.00000
|
|
289 15G+3 0.00000 0.00000 0.00297 0.00000 0.00000
|
|
290 15G-3 -0.05114 0.00385 0.00000 0.02040 0.01401
|
|
291 15G+4 0.04983 -0.01374 0.00000 -0.00774 -0.01624
|
|
292 15G-4 0.00000 0.00000 0.00059 0.00000 0.00000
|
|
291 292
|
|
(A1)--V (A1)--V
|
|
Eigenvalues -- 41.31636 63.79079
|
|
1 1 O 1S -0.09780 2.66573
|
|
2 2S -0.08261 5.00461
|
|
3 3S 0.24345 5.92631
|
|
4 4S 0.99327 -5.89982
|
|
5 5S -9.34644 -3.32832
|
|
6 6S -4.88992 0.54699
|
|
7 7PX 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000
|
|
9 7PZ 0.10853 0.04609
|
|
10 8PX 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000
|
|
12 8PZ -0.83099 -0.54387
|
|
13 9PX 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000
|
|
15 9PZ 3.91935 4.27100
|
|
16 10PX 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000
|
|
18 10PZ 5.11898 -1.30218
|
|
19 11PX 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000
|
|
21 11PZ 0.45285 -0.20449
|
|
22 12D 0 0.04484 0.11879
|
|
23 12D+1 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000
|
|
25 12D+2 -0.01158 -0.01660
|
|
26 12D-2 0.00000 0.00000
|
|
27 13D 0 0.05244 -0.23306
|
|
28 13D+1 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000
|
|
30 13D+2 0.02994 0.04547
|
|
31 13D-2 0.00000 0.00000
|
|
32 14D 0 -2.01722 -1.21520
|
|
33 14D+1 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000
|
|
35 14D+2 -0.05727 -0.11119
|
|
36 14D-2 0.00000 0.00000
|
|
37 15D 0 -1.32438 1.09871
|
|
38 15D+1 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000
|
|
40 15D+2 -0.09201 -0.09808
|
|
41 15D-2 0.00000 0.00000
|
|
42 16F 0 -0.09028 -0.09364
|
|
43 16F+1 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000
|
|
45 16F+2 -0.00535 -0.00181
|
|
46 16F-2 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000
|
|
49 17F 0 0.51520 0.47199
|
|
50 17F+1 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000
|
|
52 17F+2 0.01310 0.00153
|
|
53 17F-2 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000
|
|
56 18F 0 0.46676 -0.34131
|
|
57 18F+1 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000
|
|
59 18F+2 0.06093 0.14154
|
|
60 18F-2 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000
|
|
63 19G 0 -0.06310 -0.04746
|
|
64 19G+1 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000
|
|
66 19G+2 0.00592 0.01587
|
|
67 19G-2 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000
|
|
70 19G+4 0.00373 0.00136
|
|
71 19G-4 0.00000 0.00000
|
|
72 20G 0 -0.12534 -0.05157
|
|
73 20G+1 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000
|
|
75 20G+2 -0.04044 -0.04571
|
|
76 20G-2 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000
|
|
79 20G+4 -0.00783 -0.00316
|
|
80 20G-4 0.00000 0.00000
|
|
81 21H 0 -0.02127 0.04277
|
|
82 21H+1 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000
|
|
84 21H+2 0.01602 -0.00698
|
|
85 21H-2 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000
|
|
88 21H+4 0.00024 0.00138
|
|
89 21H-4 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000
|
|
92 2 C 1S -2.87195 -0.17604
|
|
93 2S -6.28032 -0.49104
|
|
94 3S -10.31627 -1.11427
|
|
95 4S 8.92235 -0.27707
|
|
96 5S 29.37844 0.88055
|
|
97 6S 4.45286 -0.10108
|
|
98 7PX 0.00000 0.00000
|
|
99 7PY 0.00000 0.00000
|
|
100 7PZ 0.01615 0.00999
|
|
101 8PX 0.00000 0.00000
|
|
102 8PY 0.00000 0.00000
|
|
103 8PZ -0.23450 -1.42492
|
|
104 9PX 0.00000 0.00000
|
|
105 9PY 0.00000 0.00000
|
|
106 9PZ -0.82060 5.27966
|
|
107 10PX 0.00000 0.00000
|
|
108 10PY 0.00000 0.00000
|
|
109 10PZ -1.10348 1.54356
|
|
110 11PX 0.00000 0.00000
|
|
111 11PY 0.00000 0.00000
|
|
112 11PZ -0.16966 0.04070
|
|
113 12D 0 -0.25806 -0.17267
|
|
114 12D+1 0.00000 0.00000
|
|
115 12D-1 0.00000 0.00000
|
|
116 12D+2 0.32742 0.02653
|
|
117 12D-2 0.00000 0.00000
|
|
118 13D 0 0.64770 0.21436
|
|
119 13D+1 0.00000 0.00000
|
|
120 13D-1 0.00000 0.00000
|
|
121 13D+2 -0.91061 -0.12416
|
|
122 13D-2 0.00000 0.00000
|
|
123 14D 0 3.12648 2.65697
|
|
124 14D+1 0.00000 0.00000
|
|
125 14D-1 0.00000 0.00000
|
|
126 14D+2 -5.13882 0.31364
|
|
127 14D-2 0.00000 0.00000
|
|
128 15D 0 0.81112 0.58923
|
|
129 15D+1 0.00000 0.00000
|
|
130 15D-1 0.00000 0.00000
|
|
131 15D+2 -1.40518 0.12153
|
|
132 15D-2 0.00000 0.00000
|
|
133 16F 0 -0.08907 -0.12725
|
|
134 16F+1 0.00000 0.00000
|
|
135 16F-1 0.00000 0.00000
|
|
136 16F+2 -0.06925 0.08272
|
|
137 16F-2 0.00000 0.00000
|
|
138 16F+3 0.00000 0.00000
|
|
139 16F-3 0.00000 0.00000
|
|
140 17F 0 2.47889 1.42102
|
|
141 17F+1 0.00000 0.00000
|
|
142 17F-1 0.00000 0.00000
|
|
143 17F+2 1.92563 -0.24887
|
|
144 17F-2 0.00000 0.00000
|
|
145 17F+3 0.00000 0.00000
|
|
146 17F-3 0.00000 0.00000
|
|
147 18F 0 1.59602 1.08004
|
|
148 18F+1 0.00000 0.00000
|
|
149 18F-1 0.00000 0.00000
|
|
150 18F+2 1.45455 -0.01801
|
|
151 18F-2 0.00000 0.00000
|
|
152 18F+3 0.00000 0.00000
|
|
153 18F-3 0.00000 0.00000
|
|
154 19G 0 0.08028 0.14628
|
|
155 19G+1 0.00000 0.00000
|
|
156 19G-1 0.00000 0.00000
|
|
157 19G+2 -0.13512 -0.01570
|
|
158 19G-2 0.00000 0.00000
|
|
159 19G+3 0.00000 0.00000
|
|
160 19G-3 0.00000 0.00000
|
|
161 19G+4 0.11725 0.01261
|
|
162 19G-4 0.00000 0.00000
|
|
163 20G 0 0.29113 1.07940
|
|
164 20G+1 0.00000 0.00000
|
|
165 20G-1 0.00000 0.00000
|
|
166 20G+2 -0.20469 0.40616
|
|
167 20G-2 0.00000 0.00000
|
|
168 20G+3 0.00000 0.00000
|
|
169 20G-3 0.00000 0.00000
|
|
170 20G+4 0.37782 0.04014
|
|
171 20G-4 0.00000 0.00000
|
|
172 21H 0 0.13029 0.17399
|
|
173 21H+1 0.00000 0.00000
|
|
174 21H-1 0.00000 0.00000
|
|
175 21H+2 -0.02782 -0.04324
|
|
176 21H-2 0.00000 0.00000
|
|
177 21H+3 0.00000 0.00000
|
|
178 21H-3 0.00000 0.00000
|
|
179 21H+4 -0.13868 -0.00248
|
|
180 21H-4 0.00000 0.00000
|
|
181 21H+5 0.00000 0.00000
|
|
182 21H-5 0.00000 0.00000
|
|
183 3 H 1S 0.14507 -0.01831
|
|
184 2S 0.61665 0.21311
|
|
185 3S -11.17319 0.60949
|
|
186 4S -5.34341 0.56746
|
|
187 5S -0.24782 -0.00898
|
|
188 6PX 0.00000 0.00000
|
|
189 6PY -0.08623 0.01373
|
|
190 6PZ 0.05924 0.01969
|
|
191 7PX 0.00000 0.00000
|
|
192 7PY 0.06509 -0.07237
|
|
193 7PZ -0.04359 -0.01118
|
|
194 8PX 0.00000 0.00000
|
|
195 8PY 4.74464 -0.53134
|
|
196 8PZ -3.23774 -0.19194
|
|
197 9PX 0.00000 0.00000
|
|
198 9PY 2.62950 -0.23496
|
|
199 9PZ -1.56995 0.06630
|
|
200 10D 0 0.01573 0.04097
|
|
201 10D+1 0.00000 0.00000
|
|
202 10D-1 -0.09364 -0.01431
|
|
203 10D+2 -0.07296 0.00256
|
|
204 10D-2 0.00000 0.00000
|
|
205 11D 0 -0.01249 -0.21151
|
|
206 11D+1 0.00000 0.00000
|
|
207 11D-1 0.99580 0.06695
|
|
208 11D+2 0.75800 -0.05103
|
|
209 11D-2 0.00000 0.00000
|
|
210 12D 0 0.10906 -0.10890
|
|
211 12D+1 0.00000 0.00000
|
|
212 12D-1 1.08314 0.07287
|
|
213 12D+2 0.81851 -0.14334
|
|
214 12D-2 0.00000 0.00000
|
|
215 13F 0 0.05993 -0.00301
|
|
216 13F+1 0.00000 0.00000
|
|
217 13F-1 0.03527 0.00865
|
|
218 13F+2 0.11411 0.00382
|
|
219 13F-2 0.00000 0.00000
|
|
220 13F+3 0.00000 0.00000
|
|
221 13F-3 -0.06081 0.00190
|
|
222 14F 0 0.14184 -0.00951
|
|
223 14F+1 0.00000 0.00000
|
|
224 14F-1 0.11163 0.11239
|
|
225 14F+2 0.25809 0.02115
|
|
226 14F-2 0.00000 0.00000
|
|
227 14F+3 0.00000 0.00000
|
|
228 14F-3 -0.19220 -0.01073
|
|
229 15G 0 0.00672 0.01445
|
|
230 15G+1 0.00000 0.00000
|
|
231 15G-1 -0.00843 0.00016
|
|
232 15G+2 0.00404 0.00500
|
|
233 15G-2 0.00000 0.00000
|
|
234 15G+3 0.00000 0.00000
|
|
235 15G-3 -0.00592 -0.00035
|
|
236 15G+4 -0.00265 -0.00566
|
|
237 15G-4 0.00000 0.00000
|
|
238 4 H 1S 0.14507 -0.01831
|
|
239 2S 0.61665 0.21311
|
|
240 3S -11.17319 0.60949
|
|
241 4S -5.34341 0.56746
|
|
242 5S -0.24782 -0.00898
|
|
243 6PX 0.00000 0.00000
|
|
244 6PY 0.08623 -0.01373
|
|
245 6PZ 0.05924 0.01969
|
|
246 7PX 0.00000 0.00000
|
|
247 7PY -0.06509 0.07237
|
|
248 7PZ -0.04359 -0.01118
|
|
249 8PX 0.00000 0.00000
|
|
250 8PY -4.74464 0.53134
|
|
251 8PZ -3.23774 -0.19194
|
|
252 9PX 0.00000 0.00000
|
|
253 9PY -2.62950 0.23496
|
|
254 9PZ -1.56995 0.06630
|
|
255 10D 0 0.01573 0.04097
|
|
256 10D+1 0.00000 0.00000
|
|
257 10D-1 0.09364 0.01431
|
|
258 10D+2 -0.07296 0.00256
|
|
259 10D-2 0.00000 0.00000
|
|
260 11D 0 -0.01249 -0.21151
|
|
261 11D+1 0.00000 0.00000
|
|
262 11D-1 -0.99580 -0.06695
|
|
263 11D+2 0.75800 -0.05103
|
|
264 11D-2 0.00000 0.00000
|
|
265 12D 0 0.10906 -0.10890
|
|
266 12D+1 0.00000 0.00000
|
|
267 12D-1 -1.08314 -0.07287
|
|
268 12D+2 0.81851 -0.14334
|
|
269 12D-2 0.00000 0.00000
|
|
270 13F 0 0.05993 -0.00301
|
|
271 13F+1 0.00000 0.00000
|
|
272 13F-1 -0.03527 -0.00865
|
|
273 13F+2 0.11411 0.00382
|
|
274 13F-2 0.00000 0.00000
|
|
275 13F+3 0.00000 0.00000
|
|
276 13F-3 0.06081 -0.00190
|
|
277 14F 0 0.14184 -0.00951
|
|
278 14F+1 0.00000 0.00000
|
|
279 14F-1 -0.11163 -0.11239
|
|
280 14F+2 0.25809 0.02115
|
|
281 14F-2 0.00000 0.00000
|
|
282 14F+3 0.00000 0.00000
|
|
283 14F-3 0.19220 0.01073
|
|
284 15G 0 0.00672 0.01445
|
|
285 15G+1 0.00000 0.00000
|
|
286 15G-1 0.00843 -0.00016
|
|
287 15G+2 0.00404 0.00500
|
|
288 15G-2 0.00000 0.00000
|
|
289 15G+3 0.00000 0.00000
|
|
290 15G-3 0.00592 0.00035
|
|
291 15G+4 -0.00265 -0.00566
|
|
292 15G-4 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 0.34187
|
|
2 2S -0.27044 0.22847
|
|
3 3S 0.03545 -0.02537 0.00417
|
|
4 4S -0.04406 0.07680 0.00316 0.12681
|
|
5 5S -0.05855 0.10389 0.00456 0.17404 0.23936
|
|
6 6S -0.02258 0.04043 0.00190 0.06875 0.09580
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ -0.00328 0.00518 0.00028 0.00911 0.01503
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ -0.00411 0.00788 0.00067 0.01595 0.02621
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ -0.00609 0.01088 0.00085 0.02135 0.03573
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ -0.00805 0.01365 0.00082 0.02475 0.03959
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ -0.00387 0.00682 0.00039 0.01220 0.01851
|
|
22 12D 0 0.00001 0.00001 0.00000 0.00004 0.00001
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00013 -0.00014 0.00001 -0.00013 -0.00018
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.00013 0.00018 -0.00001 0.00016 0.00004
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 -0.00015 0.00010 -0.00002 -0.00003 -0.00005
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00043 0.00095 0.00003 0.00150 0.00141
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00007 -0.00012 -0.00001 -0.00021 -0.00031
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00036 -0.00036 -0.00001 -0.00059 -0.00146
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|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00025 -0.00045 -0.00002 -0.00077 -0.00107
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 -0.00001 0.00001 0.00000 0.00001 0.00002
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00001 0.00000 0.00002 0.00003
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00014 -0.00028 -0.00001 -0.00045 -0.00051
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 -0.00002 0.00003 0.00000 0.00005 0.00008
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00013 -0.00032 -0.00002 -0.00055 -0.00055
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 -0.00004 0.00006 0.00000 0.00009 0.00015
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00001 0.00000 0.00002 0.00002
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00001 0.00001
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 -0.00007 0.00013 0.00001 0.00022 0.00025
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 20G+2 0.00000 0.00000 0.00000 0.00001 0.00001
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|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
79 20G+4 0.00000 0.00000 0.00000 -0.00001 -0.00001
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00001 -0.00003 0.00000 -0.00005 -0.00005
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 -0.00001 -0.00001
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 2 C 1S 0.00176 -0.00286 0.00004 -0.00389 -0.00403
|
|
93 2S -0.00263 0.00426 -0.00007 0.00560 0.00532
|
|
94 3S 0.00040 -0.00056 0.00002 -0.00063 -0.00061
|
|
95 4S -0.00325 0.00488 -0.00022 0.00537 0.00327
|
|
96 5S -0.00415 0.00547 -0.00032 0.00554 0.00426
|
|
97 6S -0.00251 0.00425 0.00018 0.00735 0.01100
|
|
98 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 7PZ -0.00301 0.00509 0.00012 0.00744 0.00870
|
|
101 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8PZ -0.00481 0.00817 0.00018 0.01188 0.01361
|
|
104 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9PZ -0.00791 0.01221 0.00015 0.01673 0.02008
|
|
107 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10PZ -0.00208 0.00298 -0.00001 0.00345 0.00349
|
|
110 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 11PZ -0.00068 0.00122 0.00007 0.00212 0.00308
|
|
113 12D 0 -0.00021 0.00038 0.00001 0.00060 0.00075
|
|
114 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 12D+2 -0.00003 0.00005 0.00000 0.00009 0.00012
|
|
117 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 13D 0 -0.00095 0.00158 0.00004 0.00237 0.00298
|
|
119 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 13D+2 -0.00008 0.00015 0.00001 0.00024 0.00033
|
|
122 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 14D 0 -0.00227 0.00344 0.00005 0.00487 0.00629
|
|
124 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 14D+2 -0.00019 0.00022 -0.00001 0.00018 0.00021
|
|
127 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 15D 0 -0.00126 0.00206 0.00007 0.00325 0.00452
|
|
129 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 15D+2 0.00017 -0.00031 -0.00002 -0.00059 -0.00094
|
|
132 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 16F 0 -0.00010 0.00016 0.00000 0.00024 0.00029
|
|
134 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 16F+2 -0.00002 0.00002 0.00000 0.00003 0.00003
|
|
137 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 17F 0 -0.00051 0.00080 0.00001 0.00117 0.00150
|
|
141 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 17F+2 -0.00001 0.00005 0.00001 0.00012 0.00014
|
|
144 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
147 18F 0 -0.00064 0.00104 0.00003 0.00159 0.00211
|
|
148 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
150 18F+2 -0.00021 0.00038 0.00001 0.00063 0.00084
|
|
151 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
153 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
154 19G 0 -0.00004 0.00005 0.00000 0.00005 0.00005
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|
155 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
156 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
157 19G+2 0.00000 0.00001 0.00000 0.00001 0.00001
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|
158 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
159 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
160 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
161 19G+4 0.00000 0.00001 0.00000 0.00001 0.00001
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|
162 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
163 20G 0 -0.00024 0.00040 0.00001 0.00060 0.00078
|
|
164 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 20G+2 -0.00013 0.00021 0.00001 0.00032 0.00044
|
|
167 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
169 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 20G+4 -0.00003 0.00005 0.00000 0.00009 0.00013
|
|
171 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
172 21H 0 0.00001 -0.00001 0.00000 -0.00002 -0.00004
|
|
173 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
174 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
175 21H+2 0.00001 -0.00002 0.00000 -0.00004 -0.00006
|
|
176 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
177 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
178 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
179 21H+4 0.00000 0.00000 0.00000 -0.00001 -0.00001
|
|
180 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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181 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
183 3 H 1S 0.00032 -0.00057 -0.00003 -0.00093 -0.00126
|
|
184 2S 0.00066 -0.00117 -0.00007 -0.00189 -0.00259
|
|
185 3S 0.00192 -0.00361 -0.00022 -0.00608 -0.00813
|
|
186 4S 0.00274 -0.00488 -0.00024 -0.00808 -0.01105
|
|
187 5S -0.00029 0.00053 0.00003 0.00102 0.00161
|
|
188 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
189 6PY -0.00001 0.00003 0.00000 0.00004 0.00006
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|
190 6PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001
|
|
191 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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192 7PY -0.00003 0.00005 0.00000 0.00007 0.00010
|
|
193 7PZ 0.00000 0.00000 0.00000 -0.00002 -0.00004
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|
194 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
195 8PY -0.00018 0.00044 0.00004 0.00084 0.00111
|
|
196 8PZ 0.00019 -0.00041 -0.00003 -0.00079 -0.00114
|
|
197 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
198 9PY -0.00063 0.00113 0.00006 0.00191 0.00261
|
|
199 9PZ 0.00041 -0.00077 -0.00005 -0.00138 -0.00200
|
|
200 10D 0 -0.00001 0.00001 0.00000 0.00002 0.00002
|
|
201 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
202 10D-1 0.00001 -0.00001 0.00000 -0.00002 -0.00002
|
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203 10D+2 0.00000 0.00000 0.00000 0.00001 0.00001
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|
204 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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205 11D 0 0.00002 -0.00003 0.00000 -0.00005 -0.00008
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|
206 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
207 11D-1 -0.00006 0.00011 0.00001 0.00019 0.00025
|
|
208 11D+2 -0.00001 0.00003 0.00000 0.00006 0.00006
|
|
209 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
210 12D 0 0.00003 -0.00005 0.00000 -0.00011 -0.00018
|
|
211 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
212 12D-1 -0.00009 0.00019 0.00001 0.00036 0.00050
|
|
213 12D+2 -0.00004 0.00009 0.00001 0.00017 0.00021
|
|
214 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
215 13F 0 0.00000 0.00000 0.00000 0.00001 0.00001
|
|
216 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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217 13F-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
218 13F+2 0.00000 0.00001 0.00000 0.00001 0.00002
|
|
219 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
220 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
222 14F 0 -0.00001 0.00003 0.00000 0.00004 0.00005
|
|
223 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 14F-1 -0.00004 0.00006 0.00000 0.00010 0.00014
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|
225 14F+2 -0.00003 0.00005 0.00000 0.00008 0.00010
|
|
226 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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227 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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285 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
286 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
287 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
288 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
289 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
290 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
291 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
292 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
266 267 268 269 270
|
|
266 12D+1 0.00000
|
|
267 12D-1 0.00000 0.00007
|
|
268 12D+2 0.00000 -0.00005 0.00003
|
|
269 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
270 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
271 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
272 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
273 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
274 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
275 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
277 14F 0 0.00000 -0.00001 0.00001 0.00000 0.00000
|
|
278 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
279 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
280 14F+2 0.00000 -0.00001 0.00001 0.00000 0.00000
|
|
281 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
282 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
283 14F-3 0.00000 -0.00001 0.00001 0.00000 0.00000
|
|
284 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
285 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
286 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
287 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
288 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
289 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
290 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
291 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
292 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
271 272 273 274 275
|
|
271 13F+1 0.00000
|
|
272 13F-1 0.00000 0.00000
|
|
273 13F+2 0.00000 0.00000 0.00000
|
|
274 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
275 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
277 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
278 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
279 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
280 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
281 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
282 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
283 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
284 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
285 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
286 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
287 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
288 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
289 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
290 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
291 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
292 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 277 278 279 280
|
|
276 13F-3 0.00000
|
|
277 14F 0 0.00000 0.00000
|
|
278 14F+1 0.00000 0.00000 0.00000
|
|
279 14F-1 0.00000 0.00000 0.00000 0.00000
|
|
280 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
281 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
282 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
283 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
284 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
285 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
286 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
287 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
288 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
289 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
290 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
291 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
292 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
281 282 283 284 285
|
|
281 14F-2 0.00000
|
|
282 14F+3 0.00000 0.00000
|
|
283 14F-3 0.00000 0.00000 0.00000
|
|
284 15G 0 0.00000 0.00000 0.00000 0.00000
|
|
285 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
286 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
287 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
288 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
289 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
290 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
291 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
292 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
286 287 288 289 290
|
|
286 15G-1 0.00000
|
|
287 15G+2 0.00000 0.00000
|
|
288 15G-2 0.00000 0.00000 0.00000
|
|
289 15G+3 0.00000 0.00000 0.00000 0.00000
|
|
290 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
291 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
292 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
291 292
|
|
291 15G+4 0.00000
|
|
292 15G-4 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 0.34187
|
|
2 2S -0.27044 0.22847
|
|
3 3S 0.03545 -0.02537 0.00417
|
|
4 4S -0.04406 0.07680 0.00316 0.12681
|
|
5 5S -0.05855 0.10389 0.00456 0.17404 0.23936
|
|
6 6S -0.02258 0.04043 0.00190 0.06875 0.09580
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ -0.00328 0.00518 0.00028 0.00911 0.01503
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ -0.00411 0.00788 0.00067 0.01595 0.02621
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ -0.00609 0.01088 0.00085 0.02135 0.03573
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ -0.00805 0.01365 0.00082 0.02475 0.03959
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ -0.00387 0.00682 0.00039 0.01220 0.01851
|
|
22 12D 0 0.00001 0.00001 0.00000 0.00004 0.00001
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00013 -0.00014 0.00001 -0.00013 -0.00018
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.00013 0.00018 -0.00001 0.00016 0.00004
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 -0.00015 0.00010 -0.00002 -0.00003 -0.00005
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00043 0.00095 0.00003 0.00150 0.00141
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00007 -0.00012 -0.00001 -0.00021 -0.00031
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00036 -0.00036 -0.00001 -0.00059 -0.00146
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00025 -0.00045 -0.00002 -0.00077 -0.00107
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 -0.00001 0.00001 0.00000 0.00001 0.00002
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00001 0.00000 0.00002 0.00003
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00014 -0.00028 -0.00001 -0.00045 -0.00051
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 -0.00002 0.00003 0.00000 0.00005 0.00008
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00013 -0.00032 -0.00002 -0.00055 -0.00055
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 -0.00004 0.00006 0.00000 0.00009 0.00015
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00001 0.00000 0.00002 0.00002
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00001 0.00001
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 -0.00007 0.00013 0.00001 0.00022 0.00025
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00001 0.00001
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 -0.00001 -0.00001
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00001 -0.00003 0.00000 -0.00005 -0.00005
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 -0.00001 -0.00001
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 2 C 1S 0.00176 -0.00286 0.00004 -0.00389 -0.00403
|
|
93 2S -0.00263 0.00426 -0.00007 0.00560 0.00532
|
|
94 3S 0.00040 -0.00056 0.00002 -0.00063 -0.00061
|
|
95 4S -0.00325 0.00488 -0.00022 0.00537 0.00327
|
|
96 5S -0.00415 0.00547 -0.00032 0.00554 0.00426
|
|
97 6S -0.00251 0.00425 0.00018 0.00735 0.01100
|
|
98 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 7PZ -0.00301 0.00509 0.00012 0.00744 0.00870
|
|
101 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8PZ -0.00481 0.00817 0.00018 0.01188 0.01361
|
|
104 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9PZ -0.00791 0.01221 0.00015 0.01673 0.02008
|
|
107 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10PZ -0.00208 0.00298 -0.00001 0.00345 0.00349
|
|
110 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 11PZ -0.00068 0.00122 0.00007 0.00212 0.00308
|
|
113 12D 0 -0.00021 0.00038 0.00001 0.00060 0.00075
|
|
114 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 12D+2 -0.00003 0.00005 0.00000 0.00009 0.00012
|
|
117 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 13D 0 -0.00095 0.00158 0.00004 0.00237 0.00298
|
|
119 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 13D+2 -0.00008 0.00015 0.00001 0.00024 0.00033
|
|
122 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 14D 0 -0.00227 0.00344 0.00005 0.00487 0.00629
|
|
124 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 14D+2 -0.00019 0.00022 -0.00001 0.00018 0.00021
|
|
127 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 15D 0 -0.00126 0.00206 0.00007 0.00325 0.00452
|
|
129 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 15D+2 0.00017 -0.00031 -0.00002 -0.00059 -0.00094
|
|
132 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 16F 0 -0.00010 0.00016 0.00000 0.00024 0.00029
|
|
134 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 16F+2 -0.00002 0.00002 0.00000 0.00003 0.00003
|
|
137 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 17F 0 -0.00051 0.00080 0.00001 0.00117 0.00150
|
|
141 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 17F+2 -0.00001 0.00005 0.00001 0.00012 0.00014
|
|
144 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
147 18F 0 -0.00064 0.00104 0.00003 0.00159 0.00211
|
|
148 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 18F+2 -0.00021 0.00038 0.00001 0.00063 0.00084
|
|
151 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
153 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
154 19G 0 -0.00004 0.00005 0.00000 0.00005 0.00005
|
|
155 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
156 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 19G+2 0.00000 0.00001 0.00000 0.00001 0.00001
|
|
158 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
160 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 19G+4 0.00000 0.00001 0.00000 0.00001 0.00001
|
|
162 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
163 20G 0 -0.00024 0.00040 0.00001 0.00060 0.00078
|
|
164 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 20G+2 -0.00013 0.00021 0.00001 0.00032 0.00044
|
|
167 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 20G+4 -0.00003 0.00005 0.00000 0.00009 0.00013
|
|
171 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
172 21H 0 0.00001 -0.00001 0.00000 -0.00002 -0.00004
|
|
173 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
174 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
175 21H+2 0.00001 -0.00002 0.00000 -0.00004 -0.00006
|
|
176 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
177 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
178 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
179 21H+4 0.00000 0.00000 0.00000 -0.00001 -0.00001
|
|
180 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
181 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
183 3 H 1S 0.00032 -0.00057 -0.00003 -0.00093 -0.00126
|
|
184 2S 0.00066 -0.00117 -0.00007 -0.00189 -0.00259
|
|
185 3S 0.00192 -0.00361 -0.00022 -0.00608 -0.00813
|
|
186 4S 0.00274 -0.00488 -0.00024 -0.00808 -0.01105
|
|
187 5S -0.00029 0.00053 0.00003 0.00102 0.00161
|
|
188 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
189 6PY -0.00001 0.00003 0.00000 0.00004 0.00006
|
|
190 6PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001
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274 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
275 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
277 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
278 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
279 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
280 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
281 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
282 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
283 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
284 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
285 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
286 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
287 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
288 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
289 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
290 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
291 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
292 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
261 262 263 264 265
|
|
261 11D+1 0.00000
|
|
262 11D-1 0.00000 0.00001
|
|
263 11D+2 0.00000 -0.00001 0.00001
|
|
264 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
265 12D 0 0.00000 -0.00001 0.00001 0.00000 0.00001
|
|
266 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
267 12D-1 0.00000 0.00003 -0.00002 0.00000 -0.00001
|
|
268 12D+2 0.00000 -0.00002 0.00002 0.00000 0.00001
|
|
269 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
270 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
271 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
272 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
273 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
274 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
275 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
277 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
278 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
279 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
280 14F+2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
281 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
282 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
283 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
284 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
285 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
286 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
287 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
288 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
289 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
290 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
291 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
292 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
266 267 268 269 270
|
|
266 12D+1 0.00000
|
|
267 12D-1 0.00000 0.00007
|
|
268 12D+2 0.00000 -0.00005 0.00003
|
|
269 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
270 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
271 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
272 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
273 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
274 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
275 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
277 14F 0 0.00000 -0.00001 0.00001 0.00000 0.00000
|
|
278 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
279 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
280 14F+2 0.00000 -0.00001 0.00001 0.00000 0.00000
|
|
281 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
282 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
283 14F-3 0.00000 -0.00001 0.00001 0.00000 0.00000
|
|
284 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
285 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
286 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
287 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
288 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
289 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
290 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
291 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
292 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
271 272 273 274 275
|
|
271 13F+1 0.00000
|
|
272 13F-1 0.00000 0.00000
|
|
273 13F+2 0.00000 0.00000 0.00000
|
|
274 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
275 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
277 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
278 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
279 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
280 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
281 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
282 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
283 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
284 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
285 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
286 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
287 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
288 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
289 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
290 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
291 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
292 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 277 278 279 280
|
|
276 13F-3 0.00000
|
|
277 14F 0 0.00000 0.00000
|
|
278 14F+1 0.00000 0.00000 0.00000
|
|
279 14F-1 0.00000 0.00000 0.00000 0.00000
|
|
280 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
281 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
282 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
283 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
284 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
285 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
286 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
287 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
288 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
289 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
290 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
291 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
292 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
281 282 283 284 285
|
|
281 14F-2 0.00000
|
|
282 14F+3 0.00000 0.00000
|
|
283 14F-3 0.00000 0.00000 0.00000
|
|
284 15G 0 0.00000 0.00000 0.00000 0.00000
|
|
285 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
286 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
287 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
288 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
289 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
290 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
291 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
292 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
286 287 288 289 290
|
|
286 15G-1 0.00000
|
|
287 15G+2 0.00000 0.00000
|
|
288 15G-2 0.00000 0.00000 0.00000
|
|
289 15G+3 0.00000 0.00000 0.00000 0.00000
|
|
290 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
291 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
292 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
291 292
|
|
291 15G+4 0.00000
|
|
292 15G-4 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 O 1S 0.68374
|
|
2 2S 0.45231 0.45694
|
|
3 3S 0.03397 0.04101 0.00834
|
|
4 4S -0.02428 -0.08232 0.00546 0.25363
|
|
5 5S -0.01722 -0.06394 0.00532 0.29994 0.47871
|
|
6 6S -0.00340 -0.01316 0.00127 0.07894 0.16424
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 2 C 1S 0.00000 0.00000 0.00000 -0.00002 -0.00018
|
|
93 2S 0.00000 0.00000 0.00000 -0.00008 -0.00056
|
|
94 3S 0.00000 0.00000 0.00000 -0.00004 -0.00014
|
|
95 4S -0.00005 -0.00018 -0.00002 0.00124 0.00163
|
|
96 5S -0.00022 -0.00063 -0.00008 0.00259 0.00344
|
|
97 6S -0.00015 -0.00054 0.00005 0.00370 0.00969
|
|
98 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 7PZ 0.00000 0.00000 0.00000 0.00038 0.00126
|
|
101 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8PZ -0.00006 -0.00027 0.00002 0.00330 0.00636
|
|
104 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9PZ -0.00071 -0.00240 0.00006 0.01189 0.01918
|
|
107 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10PZ -0.00024 -0.00074 -0.00001 0.00296 0.00424
|
|
110 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 11PZ -0.00005 -0.00018 0.00002 0.00116 0.00276
|
|
113 12D 0 0.00000 0.00000 0.00000 0.00004 0.00006
|
|
114 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 13D 0 -0.00002 -0.00008 0.00001 0.00076 0.00096
|
|
119 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 14D 0 -0.00033 -0.00107 0.00003 0.00420 0.00510
|
|
124 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 15D 0 -0.00017 -0.00057 0.00004 0.00274 0.00444
|
|
129 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 16F 0 0.00000 0.00000 0.00000 0.00004 0.00003
|
|
134 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 17F 0 -0.00006 -0.00020 0.00001 0.00068 0.00050
|
|
141 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
147 18F 0 -0.00013 -0.00041 0.00002 0.00140 0.00137
|
|
148 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
151 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
153 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
154 19G 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
155 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
156 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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292 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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291 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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292 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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251 252 253 254 255
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251 8PZ 0.00065
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252 9PX 0.00000 0.00006
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253 9PY 0.00000 0.00000 0.00218
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254 9PZ 0.00049 0.00000 0.00000 0.00091
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286 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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288 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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290 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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291 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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292 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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256 257 258 259 260
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256 10D+1 0.00000
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257 10D-1 0.00000 0.00000
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258 10D+2 0.00000 0.00000 0.00000
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260 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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261 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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262 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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263 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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264 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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265 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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266 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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267 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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268 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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269 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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270 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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271 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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273 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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274 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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275 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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276 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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277 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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278 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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279 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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280 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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281 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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282 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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283 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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284 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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285 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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286 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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287 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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288 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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289 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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290 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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291 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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292 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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261 262 263 264 265
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261 11D+1 0.00000
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262 11D-1 0.00000 0.00002
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263 11D+2 0.00000 0.00000 0.00002
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264 11D-2 0.00000 0.00000 0.00000 0.00000
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265 12D 0 0.00000 0.00000 0.00000 0.00000 0.00001
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266 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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267 12D-1 0.00000 0.00004 0.00000 0.00000 0.00000
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268 12D+2 0.00000 0.00000 0.00002 0.00000 0.00000
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269 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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270 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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271 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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272 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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273 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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274 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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275 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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276 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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277 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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278 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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279 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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280 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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281 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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282 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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283 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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284 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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285 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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286 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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287 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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288 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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289 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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290 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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291 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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292 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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266 267 268 269 270
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|
266 12D+1 0.00000
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267 12D-1 0.00000 0.00015
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268 12D+2 0.00000 0.00000 0.00007
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269 12D-2 0.00000 0.00000 0.00000 0.00000
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270 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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271 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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272 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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273 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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274 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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275 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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276 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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277 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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278 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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279 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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280 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
281 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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282 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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283 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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284 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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285 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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286 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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287 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
288 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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289 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
290 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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291 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
292 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
271 272 273 274 275
|
|
271 13F+1 0.00000
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|
272 13F-1 0.00000 0.00000
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273 13F+2 0.00000 0.00000 0.00000
|
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274 13F-2 0.00000 0.00000 0.00000 0.00000
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275 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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276 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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277 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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278 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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279 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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280 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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281 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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282 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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283 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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284 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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285 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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286 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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287 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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288 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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289 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
290 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
291 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
292 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 277 278 279 280
|
|
276 13F-3 0.00000
|
|
277 14F 0 0.00000 0.00000
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|
278 14F+1 0.00000 0.00000 0.00000
|
|
279 14F-1 0.00000 0.00000 0.00000 0.00000
|
|
280 14F+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
281 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
282 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
283 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
284 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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285 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
286 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
287 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
288 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
289 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
290 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
291 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
292 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
281 282 283 284 285
|
|
281 14F-2 0.00000
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|
282 14F+3 0.00000 0.00000
|
|
283 14F-3 0.00000 0.00000 0.00000
|
|
284 15G 0 0.00000 0.00000 0.00000 0.00000
|
|
285 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
286 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
287 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
288 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
289 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
290 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
291 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
292 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
286 287 288 289 290
|
|
286 15G-1 0.00000
|
|
287 15G+2 0.00000 0.00000
|
|
288 15G-2 0.00000 0.00000 0.00000
|
|
289 15G+3 0.00000 0.00000 0.00000 0.00000
|
|
290 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
291 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
292 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
291 292
|
|
291 15G+4 0.00000
|
|
292 15G-4 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 O 1S 1.12296 0.56148 0.56148 0.00000
|
|
2 2S 0.78367 0.39183 0.39183 0.00000
|
|
3 3S 0.09548 0.04774 0.04774 0.00000
|
|
4 4S 0.56614 0.28307 0.28307 0.00000
|
|
5 5S 0.91884 0.45942 0.45942 0.00000
|
|
6 6S 0.30273 0.15136 0.15136 0.00000
|
|
7 7PX 0.07882 0.03941 0.03941 0.00000
|
|
8 7PY 0.13147 0.06574 0.06574 0.00000
|
|
9 7PZ 0.10038 0.05019 0.05019 0.00000
|
|
10 8PX 0.22511 0.11256 0.11256 0.00000
|
|
11 8PY 0.36661 0.18330 0.18330 0.00000
|
|
12 8PZ 0.28785 0.14393 0.14393 0.00000
|
|
13 9PX 0.43058 0.21529 0.21529 0.00000
|
|
14 9PY 0.63951 0.31975 0.31975 0.00000
|
|
15 9PZ 0.53773 0.26886 0.26886 0.00000
|
|
16 10PX 0.41562 0.20781 0.20781 0.00000
|
|
17 10PY 0.56672 0.28336 0.28336 0.00000
|
|
18 10PZ 0.43402 0.21701 0.21701 0.00000
|
|
19 11PX 0.13710 0.06855 0.06855 0.00000
|
|
20 11PY 0.14696 0.07348 0.07348 0.00000
|
|
21 11PZ 0.07257 0.03629 0.03629 0.00000
|
|
22 12D 0 0.00011 0.00006 0.00006 0.00000
|
|
23 12D+1 0.00005 0.00003 0.00003 0.00000
|
|
24 12D-1 0.00003 0.00002 0.00002 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00141 0.00071 0.00071 0.00000
|
|
28 13D+1 0.00076 0.00038 0.00038 0.00000
|
|
29 13D-1 0.00045 0.00023 0.00023 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.01063 0.00532 0.00532 0.00000
|
|
33 14D+1 0.00693 0.00346 0.00346 0.00000
|
|
34 14D-1 0.00386 0.00193 0.00193 0.00000
|
|
35 14D+2 0.00001 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00740 0.00370 0.00370 0.00000
|
|
38 15D+1 0.01051 0.00525 0.00525 0.00000
|
|
39 15D-1 0.00037 0.00018 0.00018 0.00000
|
|
40 15D+2 -0.00009 -0.00005 -0.00005 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00001 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00064 0.00032 0.00032 0.00000
|
|
50 17F+1 0.00042 0.00021 0.00021 0.00000
|
|
51 17F-1 0.00032 0.00016 0.00016 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00093 0.00047 0.00047 0.00000
|
|
57 18F+1 0.00154 0.00077 0.00077 0.00000
|
|
58 18F-1 0.00035 0.00017 0.00017 0.00000
|
|
59 18F+2 -0.00001 -0.00001 -0.00001 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00001 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00001 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00001 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00017 0.00009 0.00009 0.00000
|
|
73 20G+1 0.00023 0.00012 0.00012 0.00000
|
|
74 20G-1 0.00012 0.00006 0.00006 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00001 0.00001 0.00001 0.00000
|
|
82 21H+1 0.00001 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00001 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000
|
|
92 2 C 1S 1.10114 0.55057 0.55057 0.00000
|
|
93 2S 0.78599 0.39300 0.39300 0.00000
|
|
94 3S 0.09475 0.04738 0.04738 0.00000
|
|
95 4S 0.41940 0.20970 0.20970 0.00000
|
|
96 5S 0.57625 0.28812 0.28812 0.00000
|
|
97 6S 0.10927 0.05463 0.05463 0.00000
|
|
98 7PX 0.03549 0.01775 0.01775 0.00000
|
|
99 7PY 0.06725 0.03362 0.03362 0.00000
|
|
100 7PZ 0.07267 0.03634 0.03634 0.00000
|
|
101 8PX 0.11295 0.05647 0.05647 0.00000
|
|
102 8PY 0.21026 0.10513 0.10513 0.00000
|
|
103 8PZ 0.23172 0.11586 0.11586 0.00000
|
|
104 9PX 0.23848 0.11924 0.11924 0.00000
|
|
105 9PY 0.41384 0.20692 0.20692 0.00000
|
|
106 9PZ 0.33896 0.16948 0.16948 0.00000
|
|
107 10PX 0.20190 0.10095 0.10095 0.00000
|
|
108 10PY 0.25059 0.12530 0.12530 0.00000
|
|
109 10PZ 0.12401 0.06201 0.06201 0.00000
|
|
110 11PX 0.04118 0.02059 0.02059 0.00000
|
|
111 11PY 0.00691 0.00345 0.00345 0.00000
|
|
112 11PZ 0.00924 0.00462 0.00462 0.00000
|
|
113 12D 0 0.00053 0.00026 0.00026 0.00000
|
|
114 12D+1 0.00020 0.00010 0.00010 0.00000
|
|
115 12D-1 0.00068 0.00034 0.00034 0.00000
|
|
116 12D+2 0.00009 0.00004 0.00004 0.00000
|
|
117 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
118 13D 0 0.00605 0.00302 0.00302 0.00000
|
|
119 13D+1 0.00380 0.00190 0.00190 0.00000
|
|
120 13D-1 0.00973 0.00487 0.00487 0.00000
|
|
121 13D+2 0.00098 0.00049 0.00049 0.00000
|
|
122 13D-2 0.00000 0.00000 0.00000 0.00000
|
|
123 14D 0 0.01370 0.00685 0.00685 0.00000
|
|
124 14D+1 0.01984 0.00992 0.00992 0.00000
|
|
125 14D-1 0.03040 0.01520 0.01520 0.00000
|
|
126 14D+2 0.00346 0.00173 0.00173 0.00000
|
|
127 14D-2 0.00000 0.00000 0.00000 0.00000
|
|
128 15D 0 0.00945 0.00472 0.00472 0.00000
|
|
129 15D+1 0.01854 0.00927 0.00927 0.00000
|
|
130 15D-1 0.02075 0.01037 0.01037 0.00000
|
|
131 15D+2 0.00120 0.00060 0.00060 0.00000
|
|
132 15D-2 0.00000 0.00000 0.00000 0.00000
|
|
133 16F 0 0.00029 0.00014 0.00014 0.00000
|
|
134 16F+1 0.00017 0.00008 0.00008 0.00000
|
|
135 16F-1 0.00022 0.00011 0.00011 0.00000
|
|
136 16F+2 0.00004 0.00002 0.00002 0.00000
|
|
137 16F-2 0.00000 0.00000 0.00000 0.00000
|
|
138 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
139 16F-3 0.00001 0.00001 0.00001 0.00000
|
|
140 17F 0 0.00193 0.00097 0.00097 0.00000
|
|
141 17F+1 0.00261 0.00130 0.00130 0.00000
|
|
142 17F-1 0.00316 0.00158 0.00158 0.00000
|
|
143 17F+2 0.00042 0.00021 0.00021 0.00000
|
|
144 17F-2 0.00000 0.00000 0.00000 0.00000
|
|
145 17F+3 0.00000 0.00000 0.00000 0.00000
|
|
146 17F-3 0.00021 0.00010 0.00010 0.00000
|
|
147 18F 0 0.00220 0.00110 0.00110 0.00000
|
|
148 18F+1 0.00492 0.00246 0.00246 0.00000
|
|
149 18F-1 0.00103 0.00051 0.00051 0.00000
|
|
150 18F+2 0.00049 0.00024 0.00024 0.00000
|
|
151 18F-2 0.00000 0.00000 0.00000 0.00000
|
|
152 18F+3 -0.00001 -0.00001 -0.00001 0.00000
|
|
153 18F-3 -0.00009 -0.00004 -0.00004 0.00000
|
|
154 19G 0 0.00014 0.00007 0.00007 0.00000
|
|
155 19G+1 0.00010 0.00005 0.00005 0.00000
|
|
156 19G-1 0.00014 0.00007 0.00007 0.00000
|
|
157 19G+2 0.00000 0.00000 0.00000 0.00000
|
|
158 19G-2 0.00000 0.00000 0.00000 0.00000
|
|
159 19G+3 0.00000 0.00000 0.00000 0.00000
|
|
160 19G-3 0.00001 0.00000 0.00000 0.00000
|
|
161 19G+4 0.00000 0.00000 0.00000 0.00000
|
|
162 19G-4 0.00000 0.00000 0.00000 0.00000
|
|
163 20G 0 0.00058 0.00029 0.00029 0.00000
|
|
164 20G+1 0.00110 0.00055 0.00055 0.00000
|
|
165 20G-1 0.00193 0.00097 0.00097 0.00000
|
|
166 20G+2 0.00009 0.00004 0.00004 0.00000
|
|
167 20G-2 0.00000 0.00000 0.00000 0.00000
|
|
168 20G+3 0.00001 0.00000 0.00000 0.00000
|
|
169 20G-3 0.00014 0.00007 0.00007 0.00000
|
|
170 20G+4 0.00000 0.00000 0.00000 0.00000
|
|
171 20G-4 0.00000 0.00000 0.00000 0.00000
|
|
172 21H 0 0.00010 0.00005 0.00005 0.00000
|
|
173 21H+1 0.00009 0.00004 0.00004 0.00000
|
|
174 21H-1 0.00010 0.00005 0.00005 0.00000
|
|
175 21H+2 0.00000 0.00000 0.00000 0.00000
|
|
176 21H-2 0.00000 0.00000 0.00000 0.00000
|
|
177 21H+3 0.00000 0.00000 0.00000 0.00000
|
|
178 21H-3 0.00000 0.00000 0.00000 0.00000
|
|
179 21H+4 0.00001 0.00000 0.00000 0.00000
|
|
180 21H-4 0.00000 0.00000 0.00000 0.00000
|
|
181 21H+5 0.00000 0.00000 0.00000 0.00000
|
|
182 21H-5 0.00000 0.00000 0.00000 0.00000
|
|
183 3 H 1S 0.03620 0.01810 0.01810 0.00000
|
|
184 2S 0.14839 0.07419 0.07419 0.00000
|
|
185 3S 0.41827 0.20914 0.20914 0.00000
|
|
186 4S 0.32397 0.16199 0.16199 0.00000
|
|
187 5S 0.03891 0.01945 0.01945 0.00000
|
|
188 6PX 0.00002 0.00001 0.00001 0.00000
|
|
189 6PY 0.00018 0.00009 0.00009 0.00000
|
|
190 6PZ 0.00008 0.00004 0.00004 0.00000
|
|
191 7PX 0.00015 0.00008 0.00008 0.00000
|
|
192 7PY 0.00152 0.00076 0.00076 0.00000
|
|
193 7PZ 0.00068 0.00034 0.00034 0.00000
|
|
194 8PX 0.00158 0.00079 0.00079 0.00000
|
|
195 8PY 0.01363 0.00682 0.00682 0.00000
|
|
196 8PZ 0.00464 0.00232 0.00232 0.00000
|
|
197 9PX 0.00311 0.00155 0.00155 0.00000
|
|
198 9PY 0.00078 0.00039 0.00039 0.00000
|
|
199 9PZ -0.00101 -0.00051 -0.00051 0.00000
|
|
200 10D 0 0.00001 0.00001 0.00001 0.00000
|
|
201 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
202 10D-1 0.00002 0.00001 0.00001 0.00000
|
|
203 10D+2 0.00001 0.00001 0.00001 0.00000
|
|
204 10D-2 0.00001 0.00000 0.00000 0.00000
|
|
205 11D 0 0.00008 0.00004 0.00004 0.00000
|
|
206 11D+1 0.00004 0.00002 0.00002 0.00000
|
|
207 11D-1 0.00057 0.00028 0.00028 0.00000
|
|
208 11D+2 0.00041 0.00021 0.00021 0.00000
|
|
209 11D-2 0.00005 0.00003 0.00003 0.00000
|
|
210 12D 0 0.00036 0.00018 0.00018 0.00000
|
|
211 12D+1 0.00027 0.00014 0.00014 0.00000
|
|
212 12D-1 0.00064 0.00032 0.00032 0.00000
|
|
213 12D+2 0.00002 0.00001 0.00001 0.00000
|
|
214 12D-2 0.00023 0.00011 0.00011 0.00000
|
|
215 13F 0 0.00000 0.00000 0.00000 0.00000
|
|
216 13F+1 0.00000 0.00000 0.00000 0.00000
|
|
217 13F-1 0.00001 0.00000 0.00000 0.00000
|
|
218 13F+2 0.00001 0.00001 0.00001 0.00000
|
|
219 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
220 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
221 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
222 14F 0 0.00008 0.00004 0.00004 0.00000
|
|
223 14F+1 0.00001 0.00000 0.00000 0.00000
|
|
224 14F-1 0.00001 0.00001 0.00001 0.00000
|
|
225 14F+2 0.00007 0.00004 0.00004 0.00000
|
|
226 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
227 14F+3 -0.00001 0.00000 0.00000 0.00000
|
|
228 14F-3 0.00002 0.00001 0.00001 0.00000
|
|
229 15G 0 0.00000 0.00000 0.00000 0.00000
|
|
230 15G+1 0.00000 0.00000 0.00000 0.00000
|
|
231 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
232 15G+2 0.00000 0.00000 0.00000 0.00000
|
|
233 15G-2 0.00000 0.00000 0.00000 0.00000
|
|
234 15G+3 0.00000 0.00000 0.00000 0.00000
|
|
235 15G-3 0.00000 0.00000 0.00000 0.00000
|
|
236 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
237 15G-4 0.00000 0.00000 0.00000 0.00000
|
|
238 4 H 1S 0.03620 0.01810 0.01810 0.00000
|
|
239 2S 0.14839 0.07419 0.07419 0.00000
|
|
240 3S 0.41827 0.20914 0.20914 0.00000
|
|
241 4S 0.32397 0.16199 0.16199 0.00000
|
|
242 5S 0.03891 0.01945 0.01945 0.00000
|
|
243 6PX 0.00002 0.00001 0.00001 0.00000
|
|
244 6PY 0.00018 0.00009 0.00009 0.00000
|
|
245 6PZ 0.00008 0.00004 0.00004 0.00000
|
|
246 7PX 0.00015 0.00008 0.00008 0.00000
|
|
247 7PY 0.00152 0.00076 0.00076 0.00000
|
|
248 7PZ 0.00068 0.00034 0.00034 0.00000
|
|
249 8PX 0.00158 0.00079 0.00079 0.00000
|
|
250 8PY 0.01363 0.00682 0.00682 0.00000
|
|
251 8PZ 0.00464 0.00232 0.00232 0.00000
|
|
252 9PX 0.00311 0.00155 0.00155 0.00000
|
|
253 9PY 0.00078 0.00039 0.00039 0.00000
|
|
254 9PZ -0.00101 -0.00051 -0.00051 0.00000
|
|
255 10D 0 0.00001 0.00001 0.00001 0.00000
|
|
256 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
257 10D-1 0.00002 0.00001 0.00001 0.00000
|
|
258 10D+2 0.00001 0.00001 0.00001 0.00000
|
|
259 10D-2 0.00001 0.00000 0.00000 0.00000
|
|
260 11D 0 0.00008 0.00004 0.00004 0.00000
|
|
261 11D+1 0.00004 0.00002 0.00002 0.00000
|
|
262 11D-1 0.00057 0.00028 0.00028 0.00000
|
|
263 11D+2 0.00041 0.00021 0.00021 0.00000
|
|
264 11D-2 0.00005 0.00003 0.00003 0.00000
|
|
265 12D 0 0.00036 0.00018 0.00018 0.00000
|
|
266 12D+1 0.00027 0.00014 0.00014 0.00000
|
|
267 12D-1 0.00064 0.00032 0.00032 0.00000
|
|
268 12D+2 0.00002 0.00001 0.00001 0.00000
|
|
269 12D-2 0.00023 0.00011 0.00011 0.00000
|
|
270 13F 0 0.00000 0.00000 0.00000 0.00000
|
|
271 13F+1 0.00000 0.00000 0.00000 0.00000
|
|
272 13F-1 0.00001 0.00000 0.00000 0.00000
|
|
273 13F+2 0.00001 0.00001 0.00001 0.00000
|
|
274 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
275 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
276 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
277 14F 0 0.00008 0.00004 0.00004 0.00000
|
|
278 14F+1 0.00001 0.00000 0.00000 0.00000
|
|
279 14F-1 0.00001 0.00001 0.00001 0.00000
|
|
280 14F+2 0.00007 0.00004 0.00004 0.00000
|
|
281 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
282 14F+3 -0.00001 0.00000 0.00000 0.00000
|
|
283 14F-3 0.00002 0.00001 0.00001 0.00000
|
|
284 15G 0 0.00000 0.00000 0.00000 0.00000
|
|
285 15G+1 0.00000 0.00000 0.00000 0.00000
|
|
286 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
287 15G+2 0.00000 0.00000 0.00000 0.00000
|
|
288 15G-2 0.00000 0.00000 0.00000 0.00000
|
|
289 15G+3 0.00000 0.00000 0.00000 0.00000
|
|
290 15G-3 0.00000 0.00000 0.00000 0.00000
|
|
291 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
292 15G-4 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4
|
|
1 O 7.880694 0.691378 -0.081992 -0.081992
|
|
2 C 0.691378 4.103412 0.404514 0.404514
|
|
3 H -0.081992 0.404514 0.812983 -0.141458
|
|
4 H -0.081992 0.404514 -0.141458 0.812983
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4
|
|
1 O 0.000000 0.000000 0.000000 0.000000
|
|
2 C 0.000000 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000 0.000000
|
|
4 H 0.000000 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 O -0.408088 0.000000
|
|
2 C 0.396181 0.000000
|
|
3 H 0.005953 0.000000
|
|
4 H 0.005953 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 O -0.408088 0.000000
|
|
2 C 0.408088 0.000000
|
|
Electronic spatial extent (au): <R**2>= 60.3912
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -2.8112 Tot= 2.8112
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -11.7397 YY= -11.4501 ZZ= -12.0701
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.0136 YY= 0.3032 ZZ= -0.3168
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0382 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.4403 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -0.7775 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -10.4692 YYYY= -17.5428 ZZZZ= -45.0314 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -5.0572 XXZZ= -9.2440 YYZZ= -9.8919
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 3.134515218966D+01 E-N=-3.312428260630D+02 KE= 1.137598641682D+02
|
|
Symmetry A1 KE= 1.035775241601D+02
|
|
Symmetry A2 KE=-1.290762453631D-23
|
|
Symmetry B1 KE= 3.502624919796D+00
|
|
Symmetry B2 KE= 6.679715088397D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1)--O -20.575950 29.203139
|
|
2 (A1)--O -11.342132 16.027859
|
|
3 (A1)--O -1.409942 2.705868
|
|
4 (A1)--O -0.868127 1.618204
|
|
5 (B2)--O -0.692756 1.354763
|
|
6 (A1)--O -0.655050 2.233691
|
|
7 (B1)--O -0.540507 1.751312
|
|
8 (B2)--O -0.442216 1.985095
|
|
9 (A1)--V 0.094370 0.272071
|
|
10 (B1)--V 0.096849 1.004632
|
|
11 (B2)--V 0.129819 0.251671
|
|
12 (A1)--V 0.170598 0.336733
|
|
13 (B1)--V 0.230517 0.779069
|
|
14 (B2)--V 0.249134 0.360220
|
|
15 (A1)--V 0.258552 0.398059
|
|
16 (A1)--V 0.329542 0.496127
|
|
17 (A1)--V 0.403372 1.058918
|
|
18 (B2)--V 0.425174 0.990771
|
|
19 (B1)--V 0.453142 0.943180
|
|
20 (A2)--V 0.458341 0.608673
|
|
21 (B2)--V 0.497042 0.684374
|
|
22 (A1)--V 0.516428 1.071163
|
|
23 (A1)--V 0.597301 0.751699
|
|
24 (B2)--V 0.612437 0.854138
|
|
25 (B1)--V 0.624286 0.888663
|
|
26 (A2)--V 0.707905 0.779017
|
|
27 (B1)--V 0.727013 0.829225
|
|
28 (A1)--V 0.729157 1.325525
|
|
29 (B2)--V 0.768874 1.224124
|
|
30 (A1)--V 0.783420 1.062765
|
|
31 (B1)--V 0.852585 1.541755
|
|
32 (A1)--V 0.873145 1.598830
|
|
33 (B2)--V 0.906809 1.426098
|
|
34 (A1)--V 0.970214 1.946603
|
|
35 (A1)--V 0.976645 1.668533
|
|
36 (B2)--V 0.984599 1.134032
|
|
37 (A1)--V 1.070646 1.767144
|
|
38 (B2)--V 1.143623 1.477832
|
|
39 (A2)--V 1.249182 1.403683
|
|
40 (A1)--V 1.316708 1.798205
|
|
41 (B1)--V 1.329446 1.676363
|
|
42 (B2)--V 1.349463 1.777234
|
|
43 (A1)--V 1.396356 1.638435
|
|
44 (A2)--V 1.445813 1.856504
|
|
45 (B1)--V 1.493426 1.718133
|
|
46 (B1)--V 1.518099 1.701042
|
|
47 (B2)--V 1.538981 1.823628
|
|
48 (A1)--V 1.548265 1.932024
|
|
49 (A2)--V 1.561372 1.715796
|
|
50 (A1)--V 1.599284 2.175872
|
|
51 (B1)--V 1.656722 3.014053
|
|
52 (B2)--V 1.702475 2.193496
|
|
53 (A1)--V 1.790800 2.636144
|
|
54 (A2)--V 1.800240 1.938992
|
|
55 (B2)--V 1.873593 2.439155
|
|
56 (A1)--V 1.898574 2.274558
|
|
57 (B1)--V 1.911381 2.137966
|
|
58 (A1)--V 1.995469 2.425154
|
|
59 (B2)--V 1.996491 2.543789
|
|
60 (B1)--V 2.004213 2.541610
|
|
61 (B2)--V 2.014164 2.630015
|
|
62 (A1)--V 2.015014 2.696788
|
|
63 (A1)--V 2.065003 3.045559
|
|
64 (A2)--V 2.134576 2.251646
|
|
65 (A1)--V 2.204936 2.686889
|
|
66 (B1)--V 2.207132 2.400508
|
|
67 (B2)--V 2.209061 2.534638
|
|
68 (B2)--V 2.408016 2.723407
|
|
69 (B1)--V 2.412250 2.970642
|
|
70 (A1)--V 2.525305 3.289619
|
|
71 (B2)--V 2.663543 2.913211
|
|
72 (B1)--V 2.681124 3.428288
|
|
73 (A2)--V 2.772804 3.082056
|
|
74 (A1)--V 2.800959 3.571811
|
|
75 (B2)--V 2.842352 3.876915
|
|
76 (A1)--V 2.917102 3.621772
|
|
77 (A1)--V 2.970426 3.733939
|
|
78 (B1)--V 2.996807 3.533426
|
|
79 (A2)--V 3.066589 3.707689
|
|
80 (B2)--V 3.072528 3.355486
|
|
81 (B2)--V 3.186891 3.579985
|
|
82 (B1)--V 3.223997 3.851442
|
|
83 (A2)--V 3.229787 3.500049
|
|
84 (A1)--V 3.237468 4.036793
|
|
85 (A1)--V 3.315492 4.138431
|
|
86 (B2)--V 3.362881 3.965860
|
|
87 (A1)--V 3.418420 4.152512
|
|
88 (B1)--V 3.549836 4.016309
|
|
89 (B2)--V 3.593387 4.056031
|
|
90 (A1)--V 3.673743 4.318089
|
|
91 (B1)--V 3.677924 4.055652
|
|
92 (A2)--V 3.690579 3.979321
|
|
93 (A1)--V 3.738976 4.173795
|
|
94 (B1)--V 3.804781 4.134008
|
|
95 (A1)--V 3.806495 4.556299
|
|
96 (A2)--V 3.860621 4.498011
|
|
97 (B2)--V 3.873167 4.485023
|
|
98 (A1)--V 3.976751 4.670920
|
|
99 (B2)--V 3.983836 4.464968
|
|
100 (A2)--V 4.070422 4.382663
|
|
101 (B2)--V 4.172214 4.518818
|
|
102 (A1)--V 4.217744 5.868399
|
|
103 (B1)--V 4.255657 5.007610
|
|
104 (B1)--V 4.422801 5.033749
|
|
105 (A1)--V 4.425086 5.094629
|
|
106 (A2)--V 4.445613 4.757646
|
|
107 (B2)--V 4.479182 5.465704
|
|
108 (A1)--V 4.508176 5.436852
|
|
109 (A2)--V 4.594875 5.068890
|
|
110 (B1)--V 4.622578 5.410995
|
|
111 (A1)--V 4.623562 5.388650
|
|
112 (B1)--V 4.661906 6.666070
|
|
113 (A1)--V 4.707124 5.868269
|
|
114 (B2)--V 4.714909 6.144930
|
|
115 (B2)--V 4.797627 5.398203
|
|
116 (A2)--V 4.907657 5.083026
|
|
117 (A1)--V 4.915164 5.407855
|
|
118 (A1)--V 5.058259 5.420957
|
|
119 (B1)--V 5.059302 5.670370
|
|
120 (B2)--V 5.069191 5.420572
|
|
121 (B2)--V 5.133321 5.470354
|
|
122 (B1)--V 5.227814 5.464324
|
|
123 (A2)--V 5.239204 5.712845
|
|
124 (B2)--V 5.255105 5.615949
|
|
125 (A1)--V 5.301924 6.540615
|
|
126 (B1)--V 5.333323 5.756026
|
|
127 (A1)--V 5.387120 7.092729
|
|
128 (B2)--V 5.454968 6.840813
|
|
129 (A1)--V 5.523914 6.289636
|
|
130 (B2)--V 5.629785 7.038016
|
|
131 (A1)--V 5.730223 6.534095
|
|
132 (A2)--V 5.771018 6.294222
|
|
133 (B1)--V 5.919519 7.242924
|
|
134 (A1)--V 6.134213 6.928464
|
|
135 (A2)--V 6.215193 6.568049
|
|
136 (A1)--V 6.249368 7.597752
|
|
137 (B1)--V 6.270985 6.964970
|
|
138 (A2)--V 6.310361 6.798881
|
|
139 (B2)--V 6.497637 7.360407
|
|
140 (B2)--V 6.604499 7.041678
|
|
141 (A1)--V 6.810159 7.735129
|
|
142 (B1)--V 6.819373 7.471418
|
|
143 (B2)--V 6.915383 7.710621
|
|
144 (B2)--V 7.099114 7.950115
|
|
145 (A1)--V 7.129408 8.278409
|
|
146 (B1)--V 7.191395 7.894736
|
|
147 (A2)--V 7.195683 7.874816
|
|
148 (B2)--V 7.215348 8.060383
|
|
149 (B1)--V 7.244108 8.238016
|
|
150 (A1)--V 7.255866 8.530581
|
|
151 (B1)--V 7.353457 8.059630
|
|
152 (B2)--V 7.439016 8.181072
|
|
153 (A1)--V 7.440980 8.244783
|
|
154 (A2)--V 7.549957 8.405449
|
|
155 (A1)--V 7.602615 8.765306
|
|
156 (A2)--V 7.609875 8.280039
|
|
157 (B2)--V 7.644614 8.659954
|
|
158 (B1)--V 7.742567 8.589063
|
|
159 (A1)--V 7.777280 9.314477
|
|
160 (A1)--V 8.033741 9.263557
|
|
161 (A1)--V 8.215295 9.449923
|
|
162 (B2)--V 8.239408 8.848809
|
|
163 (B2)--V 8.570731 9.838146
|
|
164 (B1)--V 8.666404 9.978440
|
|
165 (A2)--V 8.670168 10.277868
|
|
166 (A1)--V 8.677181 11.536591
|
|
167 (B1)--V 8.830500 13.536727
|
|
168 (B2)--V 8.830544 9.663144
|
|
169 (A1)--V 8.903496 10.776904
|
|
170 (A2)--V 8.936408 9.888057
|
|
171 (B1)--V 9.060112 9.963435
|
|
172 (B2)--V 9.171320 10.055147
|
|
173 (A1)--V 9.311363 10.333370
|
|
174 (A1)--V 9.501071 12.114606
|
|
175 (B1)--V 9.507180 10.897209
|
|
176 (A2)--V 9.709358 10.479851
|
|
177 (B2)--V 9.718670 11.242466
|
|
178 (B1)--V 9.847553 11.388000
|
|
179 (A1)--V 9.921174 12.551307
|
|
180 (A1)--V 9.999121 11.062201
|
|
181 (A2)--V 10.022831 11.049140
|
|
182 (B2)--V 10.067574 11.782375
|
|
183 (B1)--V 10.110222 11.249475
|
|
184 (A1)--V 10.131175 11.865536
|
|
185 (B2)--V 10.181293 12.546685
|
|
186 (A2)--V 10.477790 11.512500
|
|
187 (A1)--V 10.521670 11.675997
|
|
188 (B2)--V 10.666845 11.879183
|
|
189 (B1)--V 10.751964 12.429756
|
|
190 (A1)--V 10.779450 12.961595
|
|
191 (A1)--V 11.023658 13.050945
|
|
192 (A2)--V 11.031917 12.605004
|
|
193 (A1)--V 11.127414 13.953357
|
|
194 (B1)--V 11.134030 12.663657
|
|
195 (B2)--V 11.286879 13.673667
|
|
196 (B2)--V 11.489668 12.794247
|
|
197 (A1)--V 11.651356 16.390801
|
|
198 (B1)--V 11.780717 13.434999
|
|
199 (B2)--V 11.954129 13.758735
|
|
200 (A2)--V 12.355356 14.789200
|
|
201 (A2)--V 12.705323 13.040136
|
|
202 (B2)--V 12.720151 13.097311
|
|
203 (B1)--V 12.729274 13.242303
|
|
204 (A1)--V 12.738461 13.209476
|
|
205 (B1)--V 12.767884 13.266519
|
|
206 (A1)--V 12.777785 13.312686
|
|
207 (A2)--V 12.810592 13.293729
|
|
208 (B2)--V 12.810915 13.385445
|
|
209 (A1)--V 12.835374 15.400837
|
|
210 (A2)--V 13.026504 13.488681
|
|
211 (B2)--V 13.069569 14.975703
|
|
212 (B1)--V 13.140412 13.806446
|
|
213 (A1)--V 13.185492 17.648688
|
|
214 (B1)--V 13.282644 15.687649
|
|
215 (A1)--V 13.391462 14.239946
|
|
216 (A1)--V 13.426500 14.000998
|
|
217 (B2)--V 13.514869 14.005655
|
|
218 (A2)--V 13.694050 14.178545
|
|
219 (B2)--V 13.720586 14.404450
|
|
220 (A1)--V 13.864354 14.601326
|
|
221 (B1)--V 13.865727 14.399086
|
|
222 (B1)--V 13.925174 14.531005
|
|
223 (A2)--V 14.012448 14.723612
|
|
224 (B2)--V 14.060214 14.911815
|
|
225 (A2)--V 14.088363 14.910522
|
|
226 (B2)--V 14.133449 14.991525
|
|
227 (B1)--V 14.159326 14.757882
|
|
228 (A2)--V 14.160173 14.733753
|
|
229 (A1)--V 14.225764 14.923012
|
|
230 (B2)--V 14.268730 15.077120
|
|
231 (B1)--V 14.273274 15.064725
|
|
232 (A1)--V 14.307266 15.399505
|
|
233 (B1)--V 14.422415 15.297600
|
|
234 (A1)--V 14.432812 15.573125
|
|
235 (A1)--V 14.508313 18.019357
|
|
236 (B2)--V 14.556739 16.389388
|
|
237 (B1)--V 14.632790 15.356839
|
|
238 (A2)--V 14.637156 15.472169
|
|
239 (A1)--V 14.747291 16.368720
|
|
240 (B2)--V 14.871732 15.641290
|
|
241 (B2)--V 15.011075 16.234433
|
|
242 (A1)--V 15.172941 16.201840
|
|
243 (B2)--V 15.343479 16.362197
|
|
244 (A2)--V 15.435226 16.148864
|
|
245 (A1)--V 15.633014 17.100991
|
|
246 (B1)--V 15.802523 18.497470
|
|
247 (A1)--V 15.809334 17.789248
|
|
248 (B2)--V 15.918890 17.656989
|
|
249 (A1)--V 16.204511 18.002123
|
|
250 (B1)--V 16.211139 21.702225
|
|
251 (A2)--V 16.312523 17.360463
|
|
252 (B2)--V 16.423442 17.853965
|
|
253 (B2)--V 16.764186 26.537485
|
|
254 (B1)--V 16.804520 21.623171
|
|
255 (A1)--V 17.113202 18.896070
|
|
256 (B2)--V 17.246126 18.401203
|
|
257 (B1)--V 17.282958 18.510159
|
|
258 (A2)--V 17.374626 18.516881
|
|
259 (B2)--V 17.613967 18.905015
|
|
260 (A1)--V 17.759252 19.540036
|
|
261 (B1)--V 17.809433 19.160857
|
|
262 (A2)--V 17.866994 19.208431
|
|
263 (A1)--V 18.225101 23.561872
|
|
264 (B2)--V 18.394614 19.886653
|
|
265 (A1)--V 18.506459 22.317230
|
|
266 (A2)--V 18.559342 20.516223
|
|
267 (A1)--V 18.570025 20.505717
|
|
268 (B2)--V 18.609147 21.062524
|
|
269 (B1)--V 18.904432 20.949179
|
|
270 (B2)--V 18.998519 21.151819
|
|
271 (A1)--V 19.089731 21.198568
|
|
272 (B1)--V 19.127369 22.330007
|
|
273 (B2)--V 19.152157 22.316334
|
|
274 (A2)--V 19.394849 21.482728
|
|
275 (B1)--V 19.469583 21.730673
|
|
276 (A1)--V 19.517528 21.728196
|
|
277 (A1)--V 19.741349 22.176004
|
|
278 (B2)--V 19.776602 21.958344
|
|
279 (A2)--V 19.838003 23.036506
|
|
280 (A1)--V 20.120317 23.174292
|
|
281 (A1)--V 20.510731 23.151352
|
|
282 (B2)--V 20.795858 23.180532
|
|
283 (B1)--V 21.041744 24.835911
|
|
284 (B2)--V 21.597796 25.256587
|
|
285 (A2)--V 22.280159 28.528395
|
|
286 (A1)--V 22.304503 27.624034
|
|
287 (A1)--V 22.417786 28.590884
|
|
288 (B1)--V 23.345448 29.412514
|
|
289 (B2)--V 23.661651 29.671757
|
|
290 (A1)--V 24.101981 30.770010
|
|
291 (A1)--V 41.316364 80.095048
|
|
292 (A1)--V 63.790795 131.948903
|
|
Total kinetic energy from orbitals= 1.137598641682D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 O(17) 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
|
|
--------------------------------------------------------
|
|
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
|
|
--------------------------------------------------------
|
|
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
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
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 O(17) 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
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Wed Apr 3 12:40:33 2019, MaxMem= 13421772800 cpu: 26.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-5\SP\ROCCSD(T)-FC\CC-pV5Z\C1H2O1\LOOS\03-Apr-2019\0
|
|
\\#p ROCCSD(T) cc-pV5Z pop=full gfprint\\G2\\0,1\O\C,1,1.19995954\H,2,
|
|
1.1108676,1,122.47953272\H,2,1.1108676,1,122.47953272,3,180.,0\\Versio
|
|
n=ES64L-G09RevD.01\State=1-A1\HF=-113.9230095\MP2=-114.3581766\MP3=-11
|
|
4.3570478\PUHF=-113.9230095\PMP2-0=-114.3581766\MP4SDQ=-114.3625649\CC
|
|
SD=-114.3611784\CCSD(T)=-114.3801274\RMSD=2.664e-09\PG=C02V [C2(C1O1),
|
|
SGV(H2)]\\@
|
|
|
|
|
|
THE PROBLEM WITH THE LADDER OF SUCCESS IS YOU CAN'T
|
|
CLIMB IT WHILE YOU'RE TWIDDLING YOUR THUMBS.
|
|
Job cpu time: 1 days 10 hours 23 minutes 13.0 seconds.
|
|
File lengths (MBytes): RWF= 3111 Int= 0 D2E= 0 Chk= 8 Scr= 1
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Normal termination of Gaussian 09 at Wed Apr 3 12:40:33 2019.
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