51055 lines
3.5 MiB
51055 lines
3.5 MiB
Entering Gaussian System, Link 0=g09
|
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Input=CH4.inp
|
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Output=CH4.out
|
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Initial command:
|
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42440/Gau-123447.inp" -scrdir="/mnt/beegfs/tmpdir/42440/"
|
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 123448.
|
|
|
|
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.
|
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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|
|
|
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---------------------------------------------------------------
|
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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.
|
|
---------------------------------------------------------------
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|
|
|
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Cite this work as:
|
|
Gaussian 09, Revision D.01,
|
|
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
|
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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,
|
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
|
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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|
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
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2-Apr-2019
|
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******************************************
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%nproc=24
|
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Will use up to 24 processors via shared memory.
|
|
%mem=100GB
|
|
-------------------------------------
|
|
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
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-------------------------------------
|
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1/38=1/1;
|
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=3,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
|
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5/5=2,38=5/2;
|
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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;
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Leave Link 1 at Tue Apr 2 22:30:43 2019, MaxMem= 13421772800 cpu: 1.4
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
|
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G2
|
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--
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Symbolic Z-matrix:
|
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Charge = 0 Multiplicity = 1
|
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C
|
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H 1 RCH
|
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H 1 RCH 2 109.47122
|
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H 1 RCH 2 109.47122 3 109.47122 1
|
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H 1 RCH 2 109.47122 3 109.47122 -1
|
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Variables:
|
|
RCH 1.09185
|
|
|
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5 tetrahedral angles replaced.
|
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NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0
|
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NMic= 0 NMicF= 0.
|
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5 tetrahedral angles replaced.
|
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Isotopes and Nuclear Properties:
|
|
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
|
in nuclear magnetons)
|
|
|
|
Atom 1 2 3 4 5
|
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IAtWgt= 12 1 1 1 1
|
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AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250
|
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NucSpn= 0 1 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460
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AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Tue Apr 2 22:30:43 2019, MaxMem= 13421772800 cpu: 1.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
|
|
---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
|
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Number Number Type X Y Z
|
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---------------------------------------------------------------------
|
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1 6 0 0.000000 0.000000 0.000000
|
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2 1 0 0.000000 0.000000 1.091854
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3 1 0 1.029410 0.000000 -0.363951
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4 1 0 -0.514705 0.891495 -0.363951
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5 1 0 -0.514705 -0.891495 -0.363951
|
|
---------------------------------------------------------------------
|
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Distance matrix (angstroms):
|
|
1 2 3 4 5
|
|
1 C 0.000000
|
|
2 H 1.091854 0.000000
|
|
3 H 1.091854 1.782990 0.000000
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|
4 H 1.091854 1.782990 1.782990 0.000000
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5 H 1.091854 1.782990 1.782990 1.782990 0.000000
|
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Stoichiometry CH4
|
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Framework group TD[O(C),4C3(H)]
|
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Deg. of freedom 1
|
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Full point group TD NOp 24
|
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Largest Abelian subgroup D2 NOp 4
|
|
Largest concise Abelian subgroup D2 NOp 4
|
|
Standard orientation:
|
|
---------------------------------------------------------------------
|
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Center Atomic Atomic Coordinates (Angstroms)
|
|
Number Number Type X Y Z
|
|
---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.000000
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2 1 0 0.630382 0.630382 0.630382
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3 1 0 -0.630382 -0.630382 0.630382
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|
4 1 0 0.630382 -0.630382 -0.630382
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|
5 1 0 -0.630382 0.630382 -0.630382
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|
---------------------------------------------------------------------
|
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Rotational constants (GHZ): 157.7371648 157.7371648 157.7371648
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Leave Link 202 at Tue Apr 2 22:30:43 2019, MaxMem= 13421772800 cpu: 0.5
|
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
|
Standard basis: CC-pV5Z (5D, 7F)
|
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
|
Ernie: 4 primitive shells out of 114 were deleted.
|
|
AO basis set (Overlap normalization):
|
|
Atom C1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
|
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 C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
|
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 C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
|
0.1656000000D+01 0.1000000000D+01
|
|
Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
|
|
0.6333000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
|
|
0.2545000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
|
|
0.1019000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 7 P 4 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
|
|
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 C1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000
|
|
0.1085000000D+01 0.1000000000D+01
|
|
Atom C1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000
|
|
0.4496000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000
|
|
0.1876000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000
|
|
0.7606000000D-01 0.1000000000D+01
|
|
Atom C1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000
|
|
0.3134000000D+01 0.1000000000D+01
|
|
Atom C1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000
|
|
0.1233000000D+01 0.1000000000D+01
|
|
Atom C1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000
|
|
0.4850000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 0.000000000000
|
|
0.1910000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 0.000000000000
|
|
0.2006000000D+01 0.1000000000D+01
|
|
Atom C1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 0.000000000000
|
|
0.8380000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 0.000000000000
|
|
0.3500000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 0.000000000000
|
|
0.1753000000D+01 0.1000000000D+01
|
|
Atom C1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 0.000000000000
|
|
0.6780000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 21 H 1 bf 81 - 91 0.000000000000 0.000000000000 0.000000000000
|
|
0.1259000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 22 S 4 bf 92 - 92 1.191249925884 1.191249925884 1.191249925884
|
|
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 H2 Shell 23 S 1 bf 93 - 93 1.191249925884 1.191249925884 1.191249925884
|
|
0.1283000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 24 S 1 bf 94 - 94 1.191249925884 1.191249925884 1.191249925884
|
|
0.4655000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 25 S 1 bf 95 - 95 1.191249925884 1.191249925884 1.191249925884
|
|
0.1811000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 26 S 1 bf 96 - 96 1.191249925884 1.191249925884 1.191249925884
|
|
0.7279000000D-01 0.1000000000D+01
|
|
Atom H2 Shell 27 P 1 bf 97 - 99 1.191249925884 1.191249925884 1.191249925884
|
|
0.4516000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 28 P 1 bf 100 - 102 1.191249925884 1.191249925884 1.191249925884
|
|
0.1712000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 29 P 1 bf 103 - 105 1.191249925884 1.191249925884 1.191249925884
|
|
0.6490000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 30 P 1 bf 106 - 108 1.191249925884 1.191249925884 1.191249925884
|
|
0.2460000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 31 D 1 bf 109 - 113 1.191249925884 1.191249925884 1.191249925884
|
|
0.2950000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 32 D 1 bf 114 - 118 1.191249925884 1.191249925884 1.191249925884
|
|
0.1206000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 33 D 1 bf 119 - 123 1.191249925884 1.191249925884 1.191249925884
|
|
0.4930000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 34 F 1 bf 124 - 130 1.191249925884 1.191249925884 1.191249925884
|
|
0.2506000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 35 F 1 bf 131 - 137 1.191249925884 1.191249925884 1.191249925884
|
|
0.8750000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 36 G 1 bf 138 - 146 1.191249925884 1.191249925884 1.191249925884
|
|
0.2358000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 37 S 4 bf 147 - 147 -1.191249925884 -1.191249925884 1.191249925884
|
|
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 38 S 1 bf 148 - 148 -1.191249925884 -1.191249925884 1.191249925884
|
|
0.1283000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 39 S 1 bf 149 - 149 -1.191249925884 -1.191249925884 1.191249925884
|
|
0.4655000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 40 S 1 bf 150 - 150 -1.191249925884 -1.191249925884 1.191249925884
|
|
0.1811000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 41 S 1 bf 151 - 151 -1.191249925884 -1.191249925884 1.191249925884
|
|
0.7279000000D-01 0.1000000000D+01
|
|
Atom H3 Shell 42 P 1 bf 152 - 154 -1.191249925884 -1.191249925884 1.191249925884
|
|
0.4516000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 43 P 1 bf 155 - 157 -1.191249925884 -1.191249925884 1.191249925884
|
|
0.1712000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 44 P 1 bf 158 - 160 -1.191249925884 -1.191249925884 1.191249925884
|
|
0.6490000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 45 P 1 bf 161 - 163 -1.191249925884 -1.191249925884 1.191249925884
|
|
0.2460000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 46 D 1 bf 164 - 168 -1.191249925884 -1.191249925884 1.191249925884
|
|
0.2950000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 47 D 1 bf 169 - 173 -1.191249925884 -1.191249925884 1.191249925884
|
|
0.1206000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 48 D 1 bf 174 - 178 -1.191249925884 -1.191249925884 1.191249925884
|
|
0.4930000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 49 F 1 bf 179 - 185 -1.191249925884 -1.191249925884 1.191249925884
|
|
0.2506000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 50 F 1 bf 186 - 192 -1.191249925884 -1.191249925884 1.191249925884
|
|
0.8750000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 51 G 1 bf 193 - 201 -1.191249925884 -1.191249925884 1.191249925884
|
|
0.2358000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 52 S 4 bf 202 - 202 1.191249925884 -1.191249925884 -1.191249925884
|
|
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 53 S 1 bf 203 - 203 1.191249925884 -1.191249925884 -1.191249925884
|
|
0.1283000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 54 S 1 bf 204 - 204 1.191249925884 -1.191249925884 -1.191249925884
|
|
0.4655000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 55 S 1 bf 205 - 205 1.191249925884 -1.191249925884 -1.191249925884
|
|
0.1811000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 56 S 1 bf 206 - 206 1.191249925884 -1.191249925884 -1.191249925884
|
|
0.7279000000D-01 0.1000000000D+01
|
|
Atom H4 Shell 57 P 1 bf 207 - 209 1.191249925884 -1.191249925884 -1.191249925884
|
|
0.4516000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 58 P 1 bf 210 - 212 1.191249925884 -1.191249925884 -1.191249925884
|
|
0.1712000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 59 P 1 bf 213 - 215 1.191249925884 -1.191249925884 -1.191249925884
|
|
0.6490000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 60 P 1 bf 216 - 218 1.191249925884 -1.191249925884 -1.191249925884
|
|
0.2460000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 61 D 1 bf 219 - 223 1.191249925884 -1.191249925884 -1.191249925884
|
|
0.2950000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 62 D 1 bf 224 - 228 1.191249925884 -1.191249925884 -1.191249925884
|
|
0.1206000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 63 D 1 bf 229 - 233 1.191249925884 -1.191249925884 -1.191249925884
|
|
0.4930000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 64 F 1 bf 234 - 240 1.191249925884 -1.191249925884 -1.191249925884
|
|
0.2506000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 65 F 1 bf 241 - 247 1.191249925884 -1.191249925884 -1.191249925884
|
|
0.8750000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 66 G 1 bf 248 - 256 1.191249925884 -1.191249925884 -1.191249925884
|
|
0.2358000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 67 S 4 bf 257 - 257 -1.191249925884 1.191249925884 -1.191249925884
|
|
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 H5 Shell 68 S 1 bf 258 - 258 -1.191249925884 1.191249925884 -1.191249925884
|
|
0.1283000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 69 S 1 bf 259 - 259 -1.191249925884 1.191249925884 -1.191249925884
|
|
0.4655000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 70 S 1 bf 260 - 260 -1.191249925884 1.191249925884 -1.191249925884
|
|
0.1811000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 71 S 1 bf 261 - 261 -1.191249925884 1.191249925884 -1.191249925884
|
|
0.7279000000D-01 0.1000000000D+01
|
|
Atom H5 Shell 72 P 1 bf 262 - 264 -1.191249925884 1.191249925884 -1.191249925884
|
|
0.4516000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 73 P 1 bf 265 - 267 -1.191249925884 1.191249925884 -1.191249925884
|
|
0.1712000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 74 P 1 bf 268 - 270 -1.191249925884 1.191249925884 -1.191249925884
|
|
0.6490000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 75 P 1 bf 271 - 273 -1.191249925884 1.191249925884 -1.191249925884
|
|
0.2460000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 76 D 1 bf 274 - 278 -1.191249925884 1.191249925884 -1.191249925884
|
|
0.2950000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 77 D 1 bf 279 - 283 -1.191249925884 1.191249925884 -1.191249925884
|
|
0.1206000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 78 D 1 bf 284 - 288 -1.191249925884 1.191249925884 -1.191249925884
|
|
0.4930000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 79 F 1 bf 289 - 295 -1.191249925884 1.191249925884 -1.191249925884
|
|
0.2506000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 80 F 1 bf 296 - 302 -1.191249925884 1.191249925884 -1.191249925884
|
|
0.8750000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 81 G 1 bf 303 - 311 -1.191249925884 1.191249925884 -1.191249925884
|
|
0.2358000000D+01 0.1000000000D+01
|
|
There are 106 symmetry adapted cartesian basis functions of A symmetry.
|
|
There are 100 symmetry adapted cartesian basis functions of B1 symmetry.
|
|
There are 100 symmetry adapted cartesian basis functions of B2 symmetry.
|
|
There are 100 symmetry adapted cartesian basis functions of B3 symmetry.
|
|
There are 80 symmetry adapted basis functions of A symmetry.
|
|
There are 77 symmetry adapted basis functions of B1 symmetry.
|
|
There are 77 symmetry adapted basis functions of B2 symmetry.
|
|
There are 77 symmetry adapted basis functions of B3 symmetry.
|
|
311 basis functions, 441 primitive gaussians, 406 cartesian basis functions
|
|
5 alpha electrons 5 beta electrons
|
|
nuclear repulsion energy 13.4125731779 Hartrees.
|
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
|
NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
|
Integral buffers will be 131072 words long.
|
|
Raffenetti 2 integral format.
|
|
Two-electron integral symmetry is turned on.
|
|
Leave Link 301 at Tue Apr 2 22:30:43 2019, MaxMem= 13421772800 cpu: 1.2
|
|
(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= 311 RedAO= T EigKep= 1.98D-05 NBF= 80 77 77 77
|
|
NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 80 77 77 77
|
|
Leave Link 302 at Tue Apr 2 22:30:44 2019, MaxMem= 13421772800 cpu: 19.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
DipDrv: MaxL=1.
|
|
Leave Link 303 at Tue Apr 2 22:30:44 2019, MaxMem= 13421772800 cpu: 1.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 7.28D-02 ExpMax= 9.68D+04 ExpMxC= 3.06D+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.
|
|
DSYEVD-2 returned Info= 161 IAlg= 4 N= 80 NDim= 311 NE2= 43155731 trying DSYEV.
|
|
Harris En= -40.4007788127555
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (A1) (A1) (T2) (T2) (T2)
|
|
Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2)
|
|
(E) (E) (A1) (A1) (T2) (T2) (T2) (T1) (T1) (T1)
|
|
(T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2)
|
|
(E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1)
|
|
(T1) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2)
|
|
(T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2)
|
|
(T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2)
|
|
(T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E)
|
|
(E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2)
|
|
(A1) (E) (E) (T2) (T2) (T2) (A1) (A2) (E) (E)
|
|
(T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1)
|
|
(T1) (T1) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2)
|
|
(T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1)
|
|
(T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1)
|
|
(E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E)
|
|
(E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2)
|
|
(T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T1)
|
|
(T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E)
|
|
(E) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1)
|
|
(T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1)
|
|
(E) (E) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (E)
|
|
(E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2)
|
|
(A1) (A2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E)
|
|
(T2) (T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2)
|
|
(T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (E)
|
|
(E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1)
|
|
(T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1)
|
|
(T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2)
|
|
(T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2)
|
|
(T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2)
|
|
(A1) (A1) (T2) (T2) (T2) (A1)
|
|
The electronic state of the initial guess is 1-A1.
|
|
Leave Link 401 at Tue Apr 2 22:30:45 2019, MaxMem= 13421772800 cpu: 22.4
|
|
(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=1471815922.
|
|
IVT= 528448 IEndB= 528448 NGot= 13421772800 MDV= 12832623436
|
|
LenX= 12832623436 LenY= 12832458159
|
|
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= 48516 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -40.0780653403061
|
|
DIIS: error= 7.05D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -40.0780653403061 IErMin= 1 ErrMin= 7.05D-02
|
|
ErrMax= 7.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-01 BMatP= 1.84D-01
|
|
IDIUse=3 WtCom= 2.95D-01 WtEn= 7.05D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.558 Goal= None Shift= 0.000
|
|
GapD= 0.558 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=7.67D-04 MaxDP=6.01D-02 OVMax= 1.50D-01
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -40.1941348515365 Delta-E= -0.116069511230 Rises=F Damp=F
|
|
DIIS: error= 2.88D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -40.1941348515365 IErMin= 2 ErrMin= 2.88D-02
|
|
ErrMax= 2.88D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-02 BMatP= 1.84D-01
|
|
IDIUse=3 WtCom= 7.12D-01 WtEn= 2.88D-01
|
|
Coeff-Com: 0.233D+00 0.767D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.166D+00 0.834D+00
|
|
Gap= 0.657 Goal= None Shift= 0.000
|
|
RMSDP=2.04D-04 MaxDP=2.02D-02 DE=-1.16D-01 OVMax= 5.03D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -40.2159085705788 Delta-E= -0.021773719042 Rises=F Damp=F
|
|
DIIS: error= 5.23D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -40.2159085705788 IErMin= 3 ErrMin= 5.23D-03
|
|
ErrMax= 5.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-04 BMatP= 2.54D-02
|
|
IDIUse=3 WtCom= 9.48D-01 WtEn= 5.23D-02
|
|
Coeff-Com: -0.300D-01 0.959D-01 0.934D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.284D-01 0.909D-01 0.938D+00
|
|
Gap= 0.639 Goal= None Shift= 0.000
|
|
RMSDP=4.93D-05 MaxDP=3.54D-03 DE=-2.18D-02 OVMax= 9.12D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -40.2167409032654 Delta-E= -0.000832332687 Rises=F Damp=F
|
|
DIIS: error= 5.80D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -40.2167409032654 IErMin= 4 ErrMin= 5.80D-04
|
|
ErrMax= 5.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-06 BMatP= 8.11D-04
|
|
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.80D-03
|
|
Coeff-Com: 0.707D-02-0.398D-01-0.271D+00 0.130D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.703D-02-0.396D-01-0.270D+00 0.130D+01
|
|
Gap= 0.639 Goal= None Shift= 0.000
|
|
RMSDP=1.59D-05 MaxDP=1.14D-03 DE=-8.32D-04 OVMax= 1.66D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -40.2167565632557 Delta-E= -0.000015659990 Rises=F Damp=F
|
|
DIIS: error= 7.45D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -40.2167565632557 IErMin= 5 ErrMin= 7.45D-05
|
|
ErrMax= 7.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-07 BMatP= 6.65D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.391D-03 0.348D-02 0.240D-01-0.257D+00 0.123D+01
|
|
Coeff: -0.391D-03 0.348D-02 0.240D-01-0.257D+00 0.123D+01
|
|
Gap= 0.639 Goal= None Shift= 0.000
|
|
RMSDP=2.95D-06 MaxDP=1.86D-04 DE=-1.57D-05 OVMax= 3.01D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -40.2167569567296 Delta-E= -0.000000393474 Rises=F Damp=F
|
|
DIIS: error= 3.50D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -40.2167569567296 IErMin= 6 ErrMin= 3.50D-06
|
|
ErrMax= 3.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-10 BMatP= 1.55D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.538D-04-0.539D-03-0.378D-02 0.490D-01-0.277D+00 0.123D+01
|
|
Coeff: 0.538D-04-0.539D-03-0.378D-02 0.490D-01-0.277D+00 0.123D+01
|
|
Gap= 0.639 Goal= None Shift= 0.000
|
|
RMSDP=2.91D-07 MaxDP=1.43D-05 DE=-3.93D-07 OVMax= 1.83D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -40.2167569582188 Delta-E= -0.000000001489 Rises=F Damp=F
|
|
DIIS: error= 1.39D-07 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -40.2167569582188 IErMin= 7 ErrMin= 1.39D-07
|
|
ErrMax= 1.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-12 BMatP= 5.93D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.565D-05 0.590D-04 0.435D-03-0.620D-02 0.365D-01-0.202D+00
|
|
Coeff-Com: 0.117D+01
|
|
Coeff: -0.565D-05 0.590D-04 0.435D-03-0.620D-02 0.365D-01-0.202D+00
|
|
Coeff: 0.117D+01
|
|
Gap= 0.639 Goal= None Shift= 0.000
|
|
RMSDP=3.26D-08 MaxDP=2.07D-06 DE=-1.49D-09 OVMax= 1.22D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -40.2167569582223 Delta-E= -0.000000000004 Rises=F Damp=F
|
|
DIIS: error= 1.18D-08 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -40.2167569582223 IErMin= 8 ErrMin= 1.18D-08
|
|
ErrMax= 1.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-14 BMatP= 3.06D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.429D-06-0.449D-05-0.352D-04 0.529D-03-0.314D-02 0.185D-01
|
|
Coeff-Com: -0.144D+00 0.113D+01
|
|
Coeff: 0.429D-06-0.449D-05-0.352D-04 0.529D-03-0.314D-02 0.185D-01
|
|
Coeff: -0.144D+00 0.113D+01
|
|
Gap= 0.639 Goal= None Shift= 0.000
|
|
RMSDP=2.60D-09 MaxDP=1.85D-07 DE=-3.55D-12 OVMax= 7.43D-08
|
|
|
|
SCF Done: E(ROHF) = -40.2167569582 A.U. after 8 cycles
|
|
NFock= 8 Conv=0.26D-08 -V/T= 2.0015
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 4.015595480405D+01 PE=-1.198519808280D+02 EE= 2.606669588781D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Tue Apr 2 22:31:06 2019, MaxMem= 13421772800 cpu: 499.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 24 NOp2=4 NOpUse= 24 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= 9.68D+04 ExpMxC= 3.06D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 1.98D-04
|
|
Largest core mixing into a valence orbital is 2.78D-05
|
|
Largest valence mixing into a core orbital is 1.98D-04
|
|
Largest core mixing into a valence orbital is 2.78D-05
|
|
Range of M.O.s used for correlation: 2 311
|
|
NBasis= 311 NAE= 5 NBE= 5 NFC= 1 NFV= 0
|
|
NROrb= 310 NOA= 4 NOB= 4 NVA= 306 NVB= 306
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.67141895D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.67141895D+02
|
|
|
|
Singles contribution to E2= -0.2058457328D-15
|
|
Leave Link 801 at Tue Apr 2 22:31:14 2019, MaxMem= 13421772800 cpu: 179.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 4 LenV= 13418870200
|
|
LASXX= 14726103 LTotXX= 14726103 LenRXX= 29597581
|
|
LTotAB= 14871478 MaxLAS= 35214760 LenRXY= 0
|
|
NonZer= 44323684 LenScr= 67043328 LnRSAI= 35214760
|
|
LnScr1= 53346304 LExtra= 0 Total= 185201973
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 4 LenV= 13418870200
|
|
LASXX= 14726103 LTotXX= 14726103 LenRXX= 29216889
|
|
LTotAB= 14490786 MaxLAS= 35214760 LenRXY= 0
|
|
NonZer= 43942992 LenScr= 66322432 LnRSAI= 35214760
|
|
LnScr1= 53346304 LExtra= 0 Total= 184100385
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=2 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.6240255260D-02 E2= -0.1886239971D-01
|
|
alpha-beta T2 = 0.5052413098D-01 E2= -0.1766793251D+00
|
|
beta-beta T2 = 0.6240255260D-02 E2= -0.1886239971D-01
|
|
ANorm= 0.1031021164D+01
|
|
E2 = -0.2144041246D+00 EUMP2 = -0.40431161082786D+02
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.40216756958D+02 E(PMP2)= -0.40431161083D+02
|
|
Leave Link 804 at Tue Apr 2 22:31:37 2019, MaxMem= 13421772800 cpu: 565.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
Frozen-core window: NFC= 1 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=1471291218.
|
|
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= 48516 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
MP4(R+Q)= 0.18941759D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 3.4942877D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2100114001
|
|
E3= -0.14457154D-01 EROMP3= -0.40445618236D+02
|
|
E4(SDQ)= -0.17340567D-02 ROMP4(SDQ)= -0.40447352293D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.20991952 E(Corr)= -40.426676477
|
|
NORM(A)= 0.10294884D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.8211783D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2121614930
|
|
DE(Corr)= -0.22398175 E(CORR)= -40.440738712 Delta=-1.41D-02
|
|
NORM(A)= 0.10303365D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.6196090D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2247293949
|
|
DE(Corr)= -0.22476858 E(CORR)= -40.441525534 Delta=-7.87D-04
|
|
NORM(A)= 0.10358881D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 5.7645532D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2299816058
|
|
DE(Corr)= -0.22853966 E(CORR)= -40.445296615 Delta=-3.77D-03
|
|
NORM(A)= 0.10389064D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 6.9474146D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2308125388
|
|
DE(Corr)= -0.23039957 E(CORR)= -40.447156524 Delta=-1.86D-03
|
|
NORM(A)= 0.10394138D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.9349362D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2306061931
|
|
DE(Corr)= -0.23067082 E(CORR)= -40.447427783 Delta=-2.71D-04
|
|
NORM(A)= 0.10393003D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.9536415D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2306058346
|
|
DE(Corr)= -0.23060557 E(CORR)= -40.447362524 Delta= 6.53D-05
|
|
NORM(A)= 0.10393002D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 3.9598480D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2306058600
|
|
DE(Corr)= -0.23060596 E(CORR)= -40.447362922 Delta=-3.98D-07
|
|
NORM(A)= 0.10393000D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.0762168D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2306058373
|
|
DE(Corr)= -0.23060579 E(CORR)= -40.447362748 Delta= 1.74D-07
|
|
NORM(A)= 0.10393000D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 2.8508624D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2306058302
|
|
DE(Corr)= -0.23060583 E(CORR)= -40.447362787 Delta=-3.94D-08
|
|
NORM(A)= 0.10393000D+01
|
|
CI/CC converged in 10 iterations to DelEn=-3.94D-08 Conv= 1.00D-07 ErrA1= 2.85D-06 Conv= 1.00D-05
|
|
Largest amplitude= 2.39D-02
|
|
Time for triples= 116556.10 seconds.
|
|
T4(CCSD)= -0.73802837D-02
|
|
T5(CCSD)= 0.24219311D-03
|
|
CCSD(T)= -0.40454500878D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Tue Apr 2 23:59:05 2019, MaxMem= 13421772800 cpu: 121289.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1) (A1) (T2) (T2) (T2)
|
|
Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2)
|
|
(T2) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1)
|
|
(T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2)
|
|
(T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1)
|
|
(T1) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E)
|
|
(T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T2)
|
|
(T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T1)
|
|
(T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E)
|
|
(E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2)
|
|
(A1) (T2) (T2) (T2) (A2) (E) (E) (E) (E) (A1)
|
|
(T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2)
|
|
(T2) (A1) (T1) (T1) (T1) (T1) (T1) (T1) (T2) (T2)
|
|
(T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1)
|
|
(T1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2)
|
|
(T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (E)
|
|
(E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2)
|
|
(T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T1)
|
|
(T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E)
|
|
(E) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1)
|
|
(T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1)
|
|
(E) (E) (A2) (T1) (T1) (T1) (T2) (T2) (T2) (E)
|
|
(E) (T1) (T1) (T1) (T2) (T2) (T2) (A2) (T2) (T2)
|
|
(T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2)
|
|
(T2) (T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2)
|
|
(T1) (T1) (T1) (E) (E) (E) (E) (T2) (T2) (T2)
|
|
(A1) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1)
|
|
(T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1)
|
|
(T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2)
|
|
(T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2)
|
|
(T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2)
|
|
(A1) (A1) (T2) (T2) (T2) (A1)
|
|
The electronic state is 1-A1.
|
|
Alpha occ. eigenvalues -- -11.20710 -0.94145 -0.54426 -0.54426 -0.54426
|
|
Alpha virt. eigenvalues -- 0.09492 0.14865 0.14865 0.14865 0.21012
|
|
Alpha virt. eigenvalues -- 0.21012 0.21012 0.39720 0.44880 0.44880
|
|
Alpha virt. eigenvalues -- 0.44880 0.46495 0.46495 0.50129 0.58908
|
|
Alpha virt. eigenvalues -- 0.58908 0.58908 0.67154 0.67154 0.67154
|
|
Alpha virt. eigenvalues -- 0.71077 0.71077 0.71077 0.93091 0.93091
|
|
Alpha virt. eigenvalues -- 0.93091 0.96966 0.97215 0.97215 1.06280
|
|
Alpha virt. eigenvalues -- 1.06280 1.06280 1.15631 1.29202 1.29202
|
|
Alpha virt. eigenvalues -- 1.29202 1.45259 1.45259 1.47901 1.47901
|
|
Alpha virt. eigenvalues -- 1.47901 1.58476 1.62207 1.62207 1.62207
|
|
Alpha virt. eigenvalues -- 1.78243 1.78243 1.78243 1.88171 1.88171
|
|
Alpha virt. eigenvalues -- 1.90418 1.90418 1.90418 2.08268 2.08593
|
|
Alpha virt. eigenvalues -- 2.08593 2.10890 2.10890 2.10890 2.18330
|
|
Alpha virt. eigenvalues -- 2.18330 2.18330 2.38837 2.38837 2.38837
|
|
Alpha virt. eigenvalues -- 2.46534 2.46534 2.46534 2.58439 2.65825
|
|
Alpha virt. eigenvalues -- 2.65825 2.65825 2.71227 2.71227 2.71227
|
|
Alpha virt. eigenvalues -- 2.92272 3.16335 3.16335 3.16335 3.30216
|
|
Alpha virt. eigenvalues -- 3.30216 3.46221 3.46221 3.46221 3.73727
|
|
Alpha virt. eigenvalues -- 3.73727 3.73727 3.77309 3.77309 3.77309
|
|
Alpha virt. eigenvalues -- 3.91657 4.07599 4.07599 4.07599 4.11620
|
|
Alpha virt. eigenvalues -- 4.12625 4.12625 4.16386 4.16386 4.19988
|
|
Alpha virt. eigenvalues -- 4.25816 4.25816 4.25816 4.54858 4.54858
|
|
Alpha virt. eigenvalues -- 4.54858 4.72558 4.72558 4.72678 4.72678
|
|
Alpha virt. eigenvalues -- 4.72678 4.75704 4.81206 4.81206 4.81206
|
|
Alpha virt. eigenvalues -- 4.87807 4.87807 4.87807 4.91405 4.91405
|
|
Alpha virt. eigenvalues -- 4.91405 5.19328 5.37278 5.37278 5.37278
|
|
Alpha virt. eigenvalues -- 5.43068 5.43068 5.43068 5.48947 5.48947
|
|
Alpha virt. eigenvalues -- 5.48947 5.51353 5.51353 5.67718 5.67718
|
|
Alpha virt. eigenvalues -- 5.67718 5.75963 5.75963 5.75963 6.02143
|
|
Alpha virt. eigenvalues -- 6.02143 6.02143 6.03813 6.08025 6.08025
|
|
Alpha virt. eigenvalues -- 6.26396 6.26396 6.26396 6.41756 6.89850
|
|
Alpha virt. eigenvalues -- 6.89850 7.01240 7.01240 7.01240 7.11697
|
|
Alpha virt. eigenvalues -- 7.11697 7.11697 7.48077 7.48077 7.48077
|
|
Alpha virt. eigenvalues -- 7.63741 7.63741 7.63741 7.83400 7.83400
|
|
Alpha virt. eigenvalues -- 8.18590 8.18590 8.18590 8.22337 9.50030
|
|
Alpha virt. eigenvalues -- 9.50030 9.50030 9.61573 9.61573 9.61573
|
|
Alpha virt. eigenvalues -- 9.84851 9.84851 9.84851 9.88007 9.95222
|
|
Alpha virt. eigenvalues -- 9.95222 10.30004 10.30004 10.47501 10.47501
|
|
Alpha virt. eigenvalues -- 10.47501 10.47831 10.47831 10.47831 10.86685
|
|
Alpha virt. eigenvalues -- 11.12814 11.12814 11.12814 11.44366 11.44366
|
|
Alpha virt. eigenvalues -- 11.44366 11.56346 11.82486 11.82486 11.82486
|
|
Alpha virt. eigenvalues -- 12.40062 12.40062 12.57411 12.73205 12.73205
|
|
Alpha virt. eigenvalues -- 12.73205 12.76250 12.76250 12.76250 12.81222
|
|
Alpha virt. eigenvalues -- 12.81222 12.86299 12.86299 12.86299 12.95448
|
|
Alpha virt. eigenvalues -- 12.95448 12.95448 13.00076 13.02189 13.02189
|
|
Alpha virt. eigenvalues -- 13.02189 13.02748 13.26315 13.26315 13.26315
|
|
Alpha virt. eigenvalues -- 13.42937 13.42937 13.43401 13.43401 13.43401
|
|
Alpha virt. eigenvalues -- 13.56129 13.56129 13.56129 13.64170 13.99825
|
|
Alpha virt. eigenvalues -- 13.99825 13.99825 14.07913 14.07913 14.07913
|
|
Alpha virt. eigenvalues -- 14.22870 14.22870 14.22870 14.26544 14.26544
|
|
Alpha virt. eigenvalues -- 14.28900 14.28900 14.35428 14.35428 14.35428
|
|
Alpha virt. eigenvalues -- 14.35899 14.47305 14.47305 14.47305 14.57177
|
|
Alpha virt. eigenvalues -- 14.57177 14.57177 14.78492 14.78492 14.78492
|
|
Alpha virt. eigenvalues -- 14.88528 14.88528 14.88528 15.10171 15.10171
|
|
Alpha virt. eigenvalues -- 15.53930 15.63466 15.63466 15.63466 15.67923
|
|
Alpha virt. eigenvalues -- 15.79632 15.79632 15.79632 15.94636 15.94636
|
|
Alpha virt. eigenvalues -- 16.61415 16.61415 16.61415 16.91564 16.91564
|
|
Alpha virt. eigenvalues -- 16.91564 17.44018 17.44018 17.44018 17.89366
|
|
Alpha virt. eigenvalues -- 17.89366 17.89366 17.98079 17.98079 18.37787
|
|
Alpha virt. eigenvalues -- 18.37787 18.37787 18.50054 18.50054 18.63571
|
|
Alpha virt. eigenvalues -- 18.63571 18.63571 18.95411 18.95411 18.95411
|
|
Alpha virt. eigenvalues -- 19.12525 20.84862 20.86019 20.86019 20.86019
|
|
Alpha virt. eigenvalues -- 43.12644
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1)--O (A1)--O (T2)--O (T2)--O (T2)--O
|
|
Eigenvalues -- -11.20710 -0.94145 -0.54426 -0.54426 -0.54426
|
|
1 1 C 1S 0.56554 -0.10179 0.00000 0.00000 0.00000
|
|
2 2S -0.41991 0.16784 0.00000 0.00000 0.00000
|
|
3 3S 0.07950 -0.02261 0.00000 0.00000 0.00000
|
|
4 4S 0.00223 0.25229 0.00000 0.00000 0.00000
|
|
5 5S 0.00086 0.33409 0.00000 0.00000 0.00000
|
|
6 6S 0.00003 0.06784 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.08826
|
|
8 7PY 0.00000 0.00000 0.08826 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.08826 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.15082
|
|
11 8PY 0.00000 0.00000 0.15082 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.15082 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.22108
|
|
14 9PY 0.00000 0.00000 0.22108 0.00000 0.00000
|
|
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270 8PZ 0.00013 0.00773 0.00917 -0.00216 -0.00917
|
|
271 9PX 0.00003 0.00478 0.01078 -0.01078 -0.00222
|
|
272 9PY -0.00003 -0.00478 -0.00222 0.01078 0.01078
|
|
273 9PZ 0.00003 0.00478 0.01078 -0.00222 -0.01078
|
|
274 10D 0 0.00000 0.00000 0.00009 0.00018 -0.00009
|
|
275 10D+1 0.00000 0.00016 0.00017 0.00000 0.00000
|
|
276 10D-1 0.00000 -0.00016 0.00000 0.00000 0.00017
|
|
277 10D+2 0.00000 0.00000 0.00015 0.00000 0.00015
|
|
278 10D-2 0.00000 -0.00016 0.00000 0.00017 0.00000
|
|
279 11D 0 0.00000 0.00000 0.00026 0.00053 -0.00026
|
|
280 11D+1 0.00004 0.00071 0.00156 -0.00094 -0.00094
|
|
281 11D-1 -0.00004 -0.00071 -0.00094 0.00094 0.00156
|
|
282 11D+2 0.00000 0.00000 0.00046 0.00000 0.00046
|
|
283 11D-2 -0.00004 -0.00071 -0.00094 0.00156 0.00094
|
|
284 12D 0 0.00000 0.00000 0.00042 0.00084 -0.00042
|
|
285 12D+1 0.00006 0.00168 0.00297 -0.00157 -0.00157
|
|
286 12D-1 -0.00006 -0.00168 -0.00157 0.00157 0.00297
|
|
287 12D+2 0.00000 0.00000 0.00073 0.00000 0.00073
|
|
288 12D-2 -0.00006 -0.00168 -0.00157 0.00297 0.00157
|
|
289 13F 0 0.00000 -0.00006 -0.00005 0.00009 0.00005
|
|
290 13F+1 0.00000 0.00004 0.00008 0.00002 -0.00005
|
|
291 13F-1 0.00000 -0.00004 -0.00005 -0.00002 0.00008
|
|
292 13F+2 0.00000 0.00000 0.00006 0.00000 0.00006
|
|
293 13F-2 -0.00001 -0.00011 -0.00011 0.00011 0.00011
|
|
294 13F+3 0.00000 -0.00005 0.00000 0.00007 0.00007
|
|
295 13F-3 0.00000 -0.00005 -0.00007 0.00007 0.00000
|
|
296 14F 0 -0.00002 -0.00017 -0.00042 0.00038 0.00042
|
|
297 14F+1 0.00001 0.00010 0.00037 -0.00015 -0.00023
|
|
298 14F-1 -0.00001 -0.00010 -0.00023 0.00015 0.00037
|
|
299 14F+2 0.00000 0.00000 0.00014 0.00000 0.00014
|
|
300 14F-2 -0.00003 -0.00022 -0.00086 0.00086 0.00086
|
|
301 14F+3 -0.00001 -0.00013 -0.00025 0.00042 0.00030
|
|
302 14F-3 -0.00001 -0.00013 -0.00030 0.00042 0.00025
|
|
303 15G 0 -0.00001 -0.00004 -0.00006 0.00005 0.00006
|
|
304 15G+1 0.00000 -0.00001 -0.00002 0.00003 0.00002
|
|
305 15G-1 0.00000 0.00001 0.00002 -0.00003 -0.00002
|
|
306 15G+2 0.00000 0.00000 0.00001 0.00000 0.00001
|
|
307 15G-2 -0.00001 -0.00003 -0.00008 0.00006 0.00008
|
|
308 15G+3 -0.00001 -0.00003 -0.00005 0.00007 0.00008
|
|
309 15G-3 -0.00001 -0.00003 -0.00008 0.00007 0.00005
|
|
310 15G+4 -0.00001 -0.00004 -0.00004 0.00005 0.00004
|
|
311 15G-4 0.00000 0.00000 -0.00001 0.00000 -0.00001
|
|
6 7 8 9 10
|
|
(A1)--V (T2)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 0.09492 0.14865 0.14865 0.14865 0.21012
|
|
1 1 C 1S -0.03483 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.04856 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.05735 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -0.14801 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 3.51155 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 6.68096 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 -0.03106 0.00348
|
|
8 7PY 0.00000 0.00000 -0.03106 0.00000 0.00000
|
|
9 7PZ 0.00000 -0.03106 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 -0.20268 -0.05656
|
|
11 8PY 0.00000 0.00000 -0.20268 0.00000 0.00000
|
|
12 8PZ 0.00000 -0.20268 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 1.66433 1.09469
|
|
14 9PY 0.00000 0.00000 1.66433 0.00000 0.00000
|
|
15 9PZ 0.00000 1.66433 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 6.45750 3.06316
|
|
17 10PY 0.00000 0.00000 6.45750 0.00000 0.00000
|
|
18 10PZ 0.00000 6.45750 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 -0.70760 3.62605
|
|
20 11PY 0.00000 0.00000 -0.70760 0.00000 0.00000
|
|
21 11PZ 0.00000 -0.70760 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 -0.00523 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 -0.00523 -0.00922
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 -0.00523 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 0.01456 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.01456 0.03798
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.01456 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 0.72837 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.72837 0.21964
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.72837 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 1.72465 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 1.72465 1.05630
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 1.72465 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00311 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 -0.00191 0.00139
|
|
44 16F-1 0.00000 0.00000 -0.00191 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 -0.00183 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00246 -0.00179
|
|
48 16F-3 0.00000 0.00000 -0.00246 0.00000 0.00000
|
|
49 17F 0 0.00000 -0.06653 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.04074 0.01037
|
|
51 17F-1 0.00000 0.00000 0.04074 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.06140 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 -0.05260 -0.01339
|
|
55 17F-3 0.00000 0.00000 0.05260 0.00000 0.00000
|
|
56 18F 0 0.00000 -0.11612 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.07111 0.02072
|
|
58 18F-1 0.00000 0.00000 0.07111 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.22939 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 -0.09180 -0.02676
|
|
62 18F-3 0.00000 0.00000 0.09180 0.00000 0.00000
|
|
63 19G 0 -0.00017 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 -0.00143 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 -0.00143 -0.00261
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00404 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 -0.00378 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00378 0.00689
|
|
70 19G+4 -0.00015 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 -0.02732 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 -0.03555 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 -0.03555 -0.01180
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.10056 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 -0.09406 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.09406 0.03122
|
|
79 20G+4 -0.02309 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 -0.00696 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 -0.00586 -0.00062
|
|
83 21H-1 0.00000 0.00000 -0.00586 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 0.00018 0.00544
|
|
87 21H-3 0.00000 0.00000 -0.00018 0.00000 0.00000
|
|
88 21H+4 0.00000 -0.00435 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 -0.00574 -0.00303
|
|
91 21H-5 0.00000 0.00000 -0.00574 0.00000 0.00000
|
|
92 2 H 1S -0.00144 -0.00422 -0.00422 -0.00422 -0.00967
|
|
93 2S 0.03836 0.05254 0.05254 0.05254 0.03983
|
|
94 3S -0.48851 -0.94093 -0.94093 -0.94093 -0.48216
|
|
95 4S -1.44865 -5.29470 -5.29470 -5.29470 -3.02668
|
|
96 5S -1.18292 2.47685 2.47685 2.47685 -1.82592
|
|
97 6PX -0.00113 0.00129 0.00129 0.00064 0.00234
|
|
98 6PY -0.00113 0.00129 0.00064 0.00129 -0.00047
|
|
99 6PZ -0.00113 0.00064 0.00129 0.00129 -0.00047
|
|
100 7PX 0.00050 -0.00978 -0.00978 -0.00553 -0.01288
|
|
101 7PY 0.00050 -0.00978 -0.00553 -0.00978 -0.00653
|
|
102 7PZ 0.00050 -0.00553 -0.00978 -0.00978 -0.00653
|
|
103 8PX 0.06808 0.25923 0.25923 0.19365 0.11455
|
|
104 8PY 0.06808 0.25923 0.19365 0.25923 0.10982
|
|
105 8PZ 0.06808 0.19365 0.25923 0.25923 0.10982
|
|
106 9PX 0.34216 0.99356 0.99356 0.67299 0.37662
|
|
107 9PY 0.34216 0.99356 0.67299 0.99356 0.60879
|
|
108 9PZ 0.34216 0.67299 0.99356 0.99356 0.60879
|
|
109 10D 0 0.00000 -0.00150 0.00075 0.00075 0.00127
|
|
110 10D+1 0.00059 0.00164 0.00015 0.00164 0.00137
|
|
111 10D-1 0.00059 0.00164 0.00164 0.00015 0.00144
|
|
112 10D+2 0.00000 0.00000 0.00130 -0.00130 -0.00220
|
|
113 10D-2 0.00059 0.00015 0.00164 0.00164 0.00137
|
|
114 11D 0 0.00000 0.01101 -0.00551 -0.00551 -0.00651
|
|
115 11D+1 -0.00694 -0.01880 -0.01509 -0.01880 -0.00905
|
|
116 11D-1 -0.00694 -0.01880 -0.01880 -0.01509 -0.01116
|
|
117 11D+2 0.00000 0.00000 -0.00954 0.00954 0.01128
|
|
118 11D-2 -0.00694 -0.01509 -0.01880 -0.01880 -0.00905
|
|
119 12D 0 0.00000 0.05453 -0.02726 -0.02726 -0.01243
|
|
120 12D+1 -0.04171 -0.08963 -0.18070 -0.08963 -0.06374
|
|
121 12D-1 -0.04171 -0.08963 -0.08963 -0.18070 -0.11388
|
|
122 12D+2 0.00000 0.00000 -0.04722 0.04722 0.02153
|
|
123 12D-2 -0.04171 -0.18070 -0.08963 -0.08963 -0.06374
|
|
124 13F 0 -0.00003 -0.00077 -0.00049 -0.00049 -0.00015
|
|
125 13F+1 0.00002 0.00065 -0.00005 0.00047 -0.00004
|
|
126 13F-1 0.00002 0.00065 0.00047 -0.00005 -0.00045
|
|
127 13F+2 0.00000 0.00000 -0.00044 0.00044 0.00068
|
|
128 13F-2 0.00037 0.00126 0.00126 0.00126 0.00007
|
|
129 13F+3 -0.00002 -0.00012 -0.00066 -0.00061 0.00005
|
|
130 13F-3 0.00002 0.00012 0.00061 0.00066 0.00054
|
|
131 14F 0 -0.00439 -0.01224 -0.00579 -0.00579 -0.00463
|
|
132 14F+1 0.00269 -0.00664 0.01373 0.00750 0.00847
|
|
133 14F-1 0.00269 -0.00664 0.00750 0.01373 0.01224
|
|
134 14F+2 0.00000 0.00000 0.01288 -0.01288 -0.01190
|
|
135 14F-2 0.00812 0.01327 0.01327 0.01327 0.01524
|
|
136 14F+3 -0.00347 -0.01247 0.00331 -0.00968 -0.01093
|
|
137 14F-3 0.00347 0.01247 0.00968 -0.00331 -0.00363
|
|
138 15G 0 0.00019 0.00020 0.00074 0.00074 0.00056
|
|
139 15G+1 0.00020 0.00078 0.00002 -0.00018 -0.00022
|
|
140 15G-1 0.00020 0.00078 -0.00018 0.00002 0.00006
|
|
141 15G+2 0.00000 0.00000 -0.00048 0.00048 0.00024
|
|
142 15G-2 -0.00055 -0.00006 -0.00085 -0.00085 -0.00115
|
|
143 15G+3 0.00052 0.00061 0.00006 0.00097 0.00131
|
|
144 15G-3 -0.00052 -0.00061 -0.00097 -0.00006 -0.00016
|
|
145 15G+4 0.00016 0.00090 0.00026 0.00026 0.00029
|
|
146 15G-4 0.00000 0.00000 -0.00051 0.00051 0.00067
|
|
147 3 H 1S -0.00144 -0.00422 0.00422 0.00422 0.00967
|
|
148 2S 0.03836 0.05254 -0.05254 -0.05254 -0.03983
|
|
149 3S -0.48851 -0.94093 0.94093 0.94093 0.48216
|
|
150 4S -1.44865 -5.29470 5.29470 5.29470 3.02668
|
|
151 5S -1.18292 2.47685 -2.47685 -2.47685 1.82592
|
|
152 6PX 0.00113 -0.00129 0.00129 0.00064 0.00234
|
|
153 6PY 0.00113 -0.00129 0.00064 0.00129 -0.00047
|
|
154 6PZ -0.00113 0.00064 -0.00129 -0.00129 0.00047
|
|
155 7PX -0.00050 0.00978 -0.00978 -0.00553 -0.01288
|
|
156 7PY -0.00050 0.00978 -0.00553 -0.00978 -0.00653
|
|
157 7PZ 0.00050 -0.00553 0.00978 0.00978 0.00653
|
|
158 8PX -0.06808 -0.25923 0.25923 0.19365 0.11455
|
|
159 8PY -0.06808 -0.25923 0.19365 0.25923 0.10982
|
|
160 8PZ 0.06808 0.19365 -0.25923 -0.25923 -0.10982
|
|
161 9PX -0.34216 -0.99356 0.99356 0.67299 0.37662
|
|
162 9PY -0.34216 -0.99356 0.67299 0.99356 0.60879
|
|
163 9PZ 0.34216 0.67299 -0.99356 -0.99356 -0.60879
|
|
164 10D 0 0.00000 -0.00150 -0.00075 -0.00075 -0.00127
|
|
165 10D+1 -0.00059 -0.00164 0.00015 0.00164 0.00137
|
|
166 10D-1 -0.00059 -0.00164 0.00164 0.00015 0.00144
|
|
167 10D+2 0.00000 0.00000 -0.00130 0.00130 0.00220
|
|
168 10D-2 0.00059 0.00015 -0.00164 -0.00164 -0.00137
|
|
169 11D 0 0.00000 0.01101 0.00551 0.00551 0.00651
|
|
170 11D+1 0.00694 0.01880 -0.01509 -0.01880 -0.00905
|
|
171 11D-1 0.00694 0.01880 -0.01880 -0.01509 -0.01116
|
|
172 11D+2 0.00000 0.00000 0.00954 -0.00954 -0.01128
|
|
173 11D-2 -0.00694 -0.01509 0.01880 0.01880 0.00905
|
|
174 12D 0 0.00000 0.05453 0.02726 0.02726 0.01243
|
|
175 12D+1 0.04171 0.08963 -0.18070 -0.08963 -0.06374
|
|
176 12D-1 0.04171 0.08963 -0.08963 -0.18070 -0.11388
|
|
177 12D+2 0.00000 0.00000 0.04722 -0.04722 -0.02153
|
|
178 12D-2 -0.04171 -0.18070 0.08963 0.08963 0.06374
|
|
179 13F 0 -0.00003 -0.00077 0.00049 0.00049 0.00015
|
|
180 13F+1 -0.00002 -0.00065 -0.00005 0.00047 -0.00004
|
|
181 13F-1 -0.00002 -0.00065 0.00047 -0.00005 -0.00045
|
|
182 13F+2 0.00000 0.00000 0.00044 -0.00044 -0.00068
|
|
183 13F-2 0.00037 0.00126 -0.00126 -0.00126 -0.00007
|
|
184 13F+3 0.00002 0.00012 -0.00066 -0.00061 0.00005
|
|
185 13F-3 -0.00002 -0.00012 0.00061 0.00066 0.00054
|
|
186 14F 0 -0.00439 -0.01224 0.00579 0.00579 0.00463
|
|
187 14F+1 -0.00269 0.00664 0.01373 0.00750 0.00847
|
|
188 14F-1 -0.00269 0.00664 0.00750 0.01373 0.01224
|
|
189 14F+2 0.00000 0.00000 -0.01288 0.01288 0.01190
|
|
190 14F-2 0.00812 0.01327 -0.01327 -0.01327 -0.01524
|
|
191 14F+3 0.00347 0.01247 0.00331 -0.00968 -0.01093
|
|
192 14F-3 -0.00347 -0.01247 0.00968 -0.00331 -0.00363
|
|
193 15G 0 0.00019 0.00020 -0.00074 -0.00074 -0.00056
|
|
194 15G+1 -0.00020 -0.00078 0.00002 -0.00018 -0.00022
|
|
195 15G-1 -0.00020 -0.00078 -0.00018 0.00002 0.00006
|
|
196 15G+2 0.00000 0.00000 0.00048 -0.00048 -0.00024
|
|
197 15G-2 -0.00055 -0.00006 0.00085 0.00085 0.00115
|
|
198 15G+3 -0.00052 -0.00061 0.00006 0.00097 0.00131
|
|
199 15G-3 0.00052 0.00061 -0.00097 -0.00006 -0.00016
|
|
200 15G+4 0.00016 0.00090 -0.00026 -0.00026 -0.00029
|
|
201 15G-4 0.00000 0.00000 0.00051 -0.00051 -0.00067
|
|
202 4 H 1S -0.00144 0.00422 0.00422 -0.00422 -0.00967
|
|
203 2S 0.03836 -0.05254 -0.05254 0.05254 0.03983
|
|
204 3S -0.48851 0.94093 0.94093 -0.94093 -0.48216
|
|
205 4S -1.44865 5.29470 5.29470 -5.29470 -3.02668
|
|
206 5S -1.18292 -2.47685 -2.47685 2.47685 -1.82592
|
|
207 6PX -0.00113 -0.00129 -0.00129 0.00064 0.00234
|
|
208 6PY 0.00113 0.00129 0.00064 -0.00129 0.00047
|
|
209 6PZ 0.00113 0.00064 0.00129 -0.00129 0.00047
|
|
210 7PX 0.00050 0.00978 0.00978 -0.00553 -0.01288
|
|
211 7PY -0.00050 -0.00978 -0.00553 0.00978 0.00653
|
|
212 7PZ -0.00050 -0.00553 -0.00978 0.00978 0.00653
|
|
213 8PX 0.06808 -0.25923 -0.25923 0.19365 0.11455
|
|
214 8PY -0.06808 0.25923 0.19365 -0.25923 -0.10982
|
|
215 8PZ -0.06808 0.19365 0.25923 -0.25923 -0.10982
|
|
216 9PX 0.34216 -0.99356 -0.99356 0.67299 0.37662
|
|
217 9PY -0.34216 0.99356 0.67299 -0.99356 -0.60879
|
|
218 9PZ -0.34216 0.67299 0.99356 -0.99356 -0.60879
|
|
219 10D 0 0.00000 0.00150 -0.00075 0.00075 0.00127
|
|
220 10D+1 -0.00059 0.00164 0.00015 -0.00164 -0.00137
|
|
221 10D-1 0.00059 -0.00164 -0.00164 0.00015 0.00144
|
|
222 10D+2 0.00000 0.00000 -0.00130 -0.00130 -0.00220
|
|
223 10D-2 -0.00059 0.00015 0.00164 -0.00164 -0.00137
|
|
224 11D 0 0.00000 -0.01101 0.00551 -0.00551 -0.00651
|
|
225 11D+1 0.00694 -0.01880 -0.01509 0.01880 0.00905
|
|
226 11D-1 -0.00694 0.01880 0.01880 -0.01509 -0.01116
|
|
227 11D+2 0.00000 0.00000 0.00954 0.00954 0.01128
|
|
228 11D-2 0.00694 -0.01509 -0.01880 0.01880 0.00905
|
|
229 12D 0 0.00000 -0.05453 0.02726 -0.02726 -0.01243
|
|
230 12D+1 0.04171 -0.08963 -0.18070 0.08963 0.06374
|
|
231 12D-1 -0.04171 0.08963 0.08963 -0.18070 -0.11388
|
|
232 12D+2 0.00000 0.00000 0.04722 0.04722 0.02153
|
|
233 12D-2 0.04171 -0.18070 -0.08963 0.08963 0.06374
|
|
234 13F 0 0.00003 -0.00077 -0.00049 0.00049 0.00015
|
|
235 13F+1 0.00002 -0.00065 0.00005 0.00047 -0.00004
|
|
236 13F-1 -0.00002 0.00065 0.00047 0.00005 0.00045
|
|
237 13F+2 0.00000 0.00000 -0.00044 -0.00044 -0.00068
|
|
238 13F-2 0.00037 -0.00126 -0.00126 0.00126 0.00007
|
|
239 13F+3 -0.00002 0.00012 0.00066 -0.00061 0.00005
|
|
240 13F-3 -0.00002 0.00012 0.00061 -0.00066 -0.00054
|
|
241 14F 0 0.00439 -0.01224 -0.00579 0.00579 0.00463
|
|
242 14F+1 0.00269 0.00664 -0.01373 0.00750 0.00847
|
|
243 14F-1 -0.00269 -0.00664 0.00750 -0.01373 -0.01224
|
|
244 14F+2 0.00000 0.00000 0.01288 0.01288 0.01190
|
|
245 14F-2 0.00812 -0.01327 -0.01327 0.01327 0.01524
|
|
246 14F+3 -0.00347 0.01247 -0.00331 -0.00968 -0.01093
|
|
247 14F-3 -0.00347 0.01247 0.00968 0.00331 0.00363
|
|
248 15G 0 0.00019 -0.00020 -0.00074 0.00074 0.00056
|
|
249 15G+1 -0.00020 0.00078 0.00002 0.00018 0.00022
|
|
250 15G-1 0.00020 -0.00078 0.00018 0.00002 0.00006
|
|
251 15G+2 0.00000 0.00000 0.00048 0.00048 0.00024
|
|
252 15G-2 0.00055 -0.00006 -0.00085 0.00085 0.00115
|
|
253 15G+3 -0.00052 0.00061 0.00006 -0.00097 -0.00131
|
|
254 15G-3 -0.00052 0.00061 0.00097 -0.00006 -0.00016
|
|
255 15G+4 0.00016 -0.00090 -0.00026 0.00026 0.00029
|
|
256 15G-4 0.00000 0.00000 -0.00051 -0.00051 -0.00067
|
|
257 5 H 1S -0.00144 0.00422 -0.00422 0.00422 0.00967
|
|
258 2S 0.03836 -0.05254 0.05254 -0.05254 -0.03983
|
|
259 3S -0.48851 0.94093 -0.94093 0.94093 0.48216
|
|
260 4S -1.44865 5.29470 -5.29470 5.29470 3.02668
|
|
261 5S -1.18292 -2.47685 2.47685 -2.47685 1.82592
|
|
262 6PX 0.00113 0.00129 -0.00129 0.00064 0.00234
|
|
263 6PY -0.00113 -0.00129 0.00064 -0.00129 0.00047
|
|
264 6PZ 0.00113 0.00064 -0.00129 0.00129 -0.00047
|
|
265 7PX -0.00050 -0.00978 0.00978 -0.00553 -0.01288
|
|
266 7PY 0.00050 0.00978 -0.00553 0.00978 0.00653
|
|
267 7PZ -0.00050 -0.00553 0.00978 -0.00978 -0.00653
|
|
268 8PX -0.06808 0.25923 -0.25923 0.19365 0.11455
|
|
269 8PY 0.06808 -0.25923 0.19365 -0.25923 -0.10982
|
|
270 8PZ -0.06808 0.19365 -0.25923 0.25923 0.10982
|
|
271 9PX -0.34216 0.99356 -0.99356 0.67299 0.37662
|
|
272 9PY 0.34216 -0.99356 0.67299 -0.99356 -0.60879
|
|
273 9PZ -0.34216 0.67299 -0.99356 0.99356 0.60879
|
|
274 10D 0 0.00000 0.00150 0.00075 -0.00075 -0.00127
|
|
275 10D+1 0.00059 -0.00164 0.00015 -0.00164 -0.00137
|
|
276 10D-1 -0.00059 0.00164 -0.00164 0.00015 0.00144
|
|
277 10D+2 0.00000 0.00000 0.00130 0.00130 0.00220
|
|
278 10D-2 -0.00059 0.00015 -0.00164 0.00164 0.00137
|
|
279 11D 0 0.00000 -0.01101 -0.00551 0.00551 0.00651
|
|
280 11D+1 -0.00694 0.01880 -0.01509 0.01880 0.00905
|
|
281 11D-1 0.00694 -0.01880 0.01880 -0.01509 -0.01116
|
|
282 11D+2 0.00000 0.00000 -0.00954 -0.00954 -0.01128
|
|
283 11D-2 0.00694 -0.01509 0.01880 -0.01880 -0.00905
|
|
284 12D 0 0.00000 -0.05453 -0.02726 0.02726 0.01243
|
|
285 12D+1 -0.04171 0.08963 -0.18070 0.08963 0.06374
|
|
286 12D-1 0.04171 -0.08963 0.08963 -0.18070 -0.11388
|
|
287 12D+2 0.00000 0.00000 -0.04722 -0.04722 -0.02153
|
|
288 12D-2 0.04171 -0.18070 0.08963 -0.08963 -0.06374
|
|
289 13F 0 0.00003 -0.00077 0.00049 -0.00049 -0.00015
|
|
290 13F+1 -0.00002 0.00065 0.00005 0.00047 -0.00004
|
|
291 13F-1 0.00002 -0.00065 0.00047 0.00005 0.00045
|
|
292 13F+2 0.00000 0.00000 0.00044 0.00044 0.00068
|
|
293 13F-2 0.00037 -0.00126 0.00126 -0.00126 -0.00007
|
|
294 13F+3 0.00002 -0.00012 0.00066 -0.00061 0.00005
|
|
295 13F-3 0.00002 -0.00012 0.00061 -0.00066 -0.00054
|
|
296 14F 0 0.00439 -0.01224 0.00579 -0.00579 -0.00463
|
|
297 14F+1 -0.00269 -0.00664 -0.01373 0.00750 0.00847
|
|
298 14F-1 0.00269 0.00664 0.00750 -0.01373 -0.01224
|
|
299 14F+2 0.00000 0.00000 -0.01288 -0.01288 -0.01190
|
|
300 14F-2 0.00812 -0.01327 0.01327 -0.01327 -0.01524
|
|
301 14F+3 0.00347 -0.01247 -0.00331 -0.00968 -0.01093
|
|
302 14F-3 0.00347 -0.01247 0.00968 0.00331 0.00363
|
|
303 15G 0 0.00019 -0.00020 0.00074 -0.00074 -0.00056
|
|
304 15G+1 0.00020 -0.00078 0.00002 0.00018 0.00022
|
|
305 15G-1 -0.00020 0.00078 0.00018 0.00002 0.00006
|
|
306 15G+2 0.00000 0.00000 -0.00048 -0.00048 -0.00024
|
|
307 15G-2 0.00055 -0.00006 0.00085 -0.00085 -0.00115
|
|
308 15G+3 0.00052 -0.00061 0.00006 -0.00097 -0.00131
|
|
309 15G-3 0.00052 -0.00061 0.00097 -0.00006 -0.00016
|
|
310 15G+4 0.00016 -0.00090 0.00026 -0.00026 -0.00029
|
|
311 15G-4 0.00000 0.00000 0.00051 0.00051 0.00067
|
|
11 12 13 14 15
|
|
(T2)--V (T2)--V (A1)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 0.21012 0.21012 0.39720 0.44880 0.44880
|
|
1 1 C 1S 0.00000 0.00000 0.04523 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.12629 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.18652 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -1.55101 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 16.65120 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 23.64090 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00348 0.00000 0.00000 0.00000 0.08566
|
|
9 7PZ 0.00000 0.00348 0.00000 0.08566 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY -0.05656 0.00000 0.00000 0.00000 -0.07223
|
|
12 8PZ 0.00000 -0.05656 0.00000 -0.07223 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 1.09469 0.00000 0.00000 0.00000 2.40921
|
|
15 9PZ 0.00000 1.09469 0.00000 2.40921 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 3.06316 0.00000 0.00000 0.00000 10.18928
|
|
18 10PZ 0.00000 3.06316 0.00000 10.18928 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 3.62605 0.00000 0.00000 0.00000 -2.37890
|
|
21 11PZ 0.00000 3.62605 0.00000 -2.37890 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 -0.00922 0.00000 0.00000 0.00000 -0.00279
|
|
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 -0.00922 0.00000 -0.00279 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.03798 0.00000 0.00000 0.00000 -0.03973
|
|
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 0.03798 0.00000 -0.03973 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.21964 0.00000 0.00000 0.00000 1.26110
|
|
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 0.21964 0.00000 1.26110 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 1.05630 0.00000 0.00000 0.00000 2.36298
|
|
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 1.05630 0.00000 2.36298 0.00000
|
|
42 16F 0 0.00000 -0.00226 0.00000 0.01076 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00139 0.00000 0.00000 0.00000 -0.00659
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 -0.01463 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00179 0.00000 0.00000 0.00000 -0.00851
|
|
49 17F 0 0.00000 -0.01693 0.00000 -0.12560 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.01037 0.00000 0.00000 0.00000 0.07692
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.31000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.01339 0.00000 0.00000 0.00000 0.09930
|
|
56 18F 0 0.00000 -0.03384 0.00000 -0.28530 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.02072 0.00000 0.00000 0.00000 0.17471
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 1.01268 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.02676 0.00000 0.00000 0.00000 0.22555
|
|
63 19G 0 0.00000 0.00000 -0.00248 0.00000 0.00000
|
|
64 19G+1 -0.00261 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 0.00737 0.00000 0.00001 0.00000
|
|
68 19G+3 -0.00689 0.00000 0.00000 0.00000 -0.00001
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 -0.00209 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 -0.11151 0.00000 0.00000
|
|
73 20G+1 -0.01180 0.00000 0.00000 0.00000 -0.05606
|
|
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 0.03338 0.00000 0.15856 0.00000
|
|
77 20G+3 -0.03122 0.00000 0.00000 0.00000 -0.14832
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 -0.09424 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 -0.00527 0.00000 -0.00642 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 -0.00062 0.00000 0.00000 0.00000 -0.01161
|
|
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 -0.00544 0.00000 0.00000 0.00000 0.00845
|
|
88 21H+4 0.00000 0.00338 0.00000 -0.01484 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 -0.00303 0.00000 0.00000 0.00000 -0.00744
|
|
92 2 H 1S -0.00967 -0.00967 -0.00241 -0.00749 -0.00749
|
|
93 2S 0.03983 0.03983 0.12407 0.03375 0.03375
|
|
94 3S -0.48216 -0.48216 -2.03936 -1.50287 -1.50287
|
|
95 4S -3.02668 -3.02668 -7.78078 -7.40029 -7.40029
|
|
96 5S -1.82592 -1.82592 -1.85425 2.91559 2.91559
|
|
97 6PX -0.00047 -0.00047 0.00074 0.00073 0.00073
|
|
98 6PY 0.00234 -0.00047 0.00074 0.00073 -0.00141
|
|
99 6PZ -0.00047 0.00234 0.00074 -0.00141 0.00073
|
|
100 7PX -0.00653 -0.00653 -0.01068 -0.01506 -0.01506
|
|
101 7PY -0.01288 -0.00653 -0.01068 -0.01506 0.00321
|
|
102 7PZ -0.00653 -0.01288 -0.01068 0.00321 -0.01506
|
|
103 8PX 0.10982 0.10982 0.41959 0.36879 0.36879
|
|
104 8PY 0.11455 0.10982 0.41959 0.36879 0.29032
|
|
105 8PZ 0.10982 0.11455 0.41959 0.29032 0.36879
|
|
106 9PX 0.60879 0.60879 1.57310 1.18479 1.18479
|
|
107 9PY 0.37662 0.60879 1.57310 1.18479 0.97467
|
|
108 9PZ 0.60879 0.37662 1.57310 0.97467 1.18479
|
|
109 10D 0 0.00127 -0.00254 0.00000 -0.00013 0.00006
|
|
110 10D+1 0.00144 0.00137 0.00206 0.00193 -0.00080
|
|
111 10D-1 0.00137 0.00137 0.00206 0.00193 0.00193
|
|
112 10D+2 0.00220 0.00000 0.00000 0.00000 0.00011
|
|
113 10D-2 0.00137 0.00144 0.00206 -0.00080 0.00193
|
|
114 11D 0 -0.00651 0.01303 0.00000 0.00229 -0.00115
|
|
115 11D+1 -0.01116 -0.00905 -0.03437 -0.02997 -0.01883
|
|
116 11D-1 -0.00905 -0.00905 -0.03437 -0.02997 -0.02997
|
|
117 11D+2 -0.01128 0.00000 0.00000 0.00000 -0.00199
|
|
118 11D-2 -0.00905 -0.01116 -0.03437 -0.01883 -0.02997
|
|
119 12D 0 -0.01243 0.02486 0.00000 0.05571 -0.02786
|
|
120 12D+1 -0.11388 -0.06374 -0.20709 -0.10921 -0.20082
|
|
121 12D-1 -0.06374 -0.06374 -0.20709 -0.10921 -0.10921
|
|
122 12D+2 -0.02153 0.00000 0.00000 0.00000 -0.04825
|
|
123 12D-2 -0.06374 -0.11388 -0.20709 -0.20082 -0.10921
|
|
124 13F 0 -0.00015 0.00006 -0.00095 -0.00147 -0.00114
|
|
125 13F+1 -0.00045 0.00064 0.00058 0.00078 0.00062
|
|
126 13F-1 -0.00004 0.00064 0.00058 0.00078 0.00090
|
|
127 13F+2 -0.00068 0.00000 0.00000 0.00000 -0.00010
|
|
128 13F-2 0.00007 0.00007 0.00286 0.00245 0.00245
|
|
129 13F+3 -0.00054 0.00030 -0.00075 -0.00084 -0.00096
|
|
130 13F-3 -0.00005 -0.00030 0.00075 0.00084 0.00116
|
|
131 14F 0 -0.00463 -0.01383 -0.01745 -0.00600 -0.00539
|
|
132 14F+1 0.01224 -0.00658 0.01069 -0.00216 0.00876
|
|
133 14F-1 0.00847 -0.00658 0.01069 -0.00216 0.00368
|
|
134 14F+2 0.01190 0.00000 0.00000 0.00000 0.00691
|
|
135 14F-2 0.01524 0.01524 0.03160 0.00851 0.00851
|
|
136 14F+3 0.00363 -0.01095 -0.01380 -0.00849 -0.00003
|
|
137 14F-3 0.01093 0.01095 0.01380 0.00849 0.00474
|
|
138 15G 0 0.00056 0.00029 0.00100 0.00004 0.00062
|
|
139 15G+1 0.00006 0.00104 0.00072 0.00004 0.00004
|
|
140 15G-1 -0.00022 0.00104 0.00072 0.00004 0.00004
|
|
141 15G+2 -0.00024 0.00000 0.00000 0.00000 -0.00052
|
|
142 15G-2 -0.00115 -0.00018 -0.00202 -0.00013 -0.00012
|
|
143 15G+3 0.00016 0.00084 0.00189 0.00011 0.00012
|
|
144 15G-3 -0.00131 -0.00084 -0.00189 -0.00011 -0.00011
|
|
145 15G+4 0.00029 0.00061 0.00084 0.00081 0.00013
|
|
146 15G-4 -0.00067 0.00000 0.00000 0.00000 0.00000
|
|
147 3 H 1S 0.00967 -0.00967 -0.00241 -0.00749 0.00749
|
|
148 2S -0.03983 0.03983 0.12407 0.03375 -0.03375
|
|
149 3S 0.48216 -0.48216 -2.03936 -1.50287 1.50287
|
|
150 4S 3.02668 -3.02668 -7.78078 -7.40029 7.40029
|
|
151 5S 1.82592 -1.82592 -1.85425 2.91559 -2.91559
|
|
152 6PX -0.00047 0.00047 -0.00074 -0.00073 0.00073
|
|
153 6PY 0.00234 0.00047 -0.00074 -0.00073 -0.00141
|
|
154 6PZ 0.00047 0.00234 0.00074 -0.00141 -0.00073
|
|
155 7PX -0.00653 0.00653 0.01068 0.01506 -0.01506
|
|
156 7PY -0.01288 0.00653 0.01068 0.01506 0.00321
|
|
157 7PZ 0.00653 -0.01288 -0.01068 0.00321 0.01506
|
|
158 8PX 0.10982 -0.10982 -0.41959 -0.36879 0.36879
|
|
159 8PY 0.11455 -0.10982 -0.41959 -0.36879 0.29032
|
|
160 8PZ -0.10982 0.11455 0.41959 0.29032 -0.36879
|
|
161 9PX 0.60879 -0.60879 -1.57310 -1.18479 1.18479
|
|
162 9PY 0.37662 -0.60879 -1.57310 -1.18479 0.97467
|
|
163 9PZ -0.60879 0.37662 1.57310 0.97467 -1.18479
|
|
164 10D 0 -0.00127 -0.00254 0.00000 -0.00013 -0.00006
|
|
165 10D+1 0.00144 -0.00137 -0.00206 -0.00193 -0.00080
|
|
166 10D-1 0.00137 -0.00137 -0.00206 -0.00193 0.00193
|
|
167 10D+2 -0.00220 0.00000 0.00000 0.00000 -0.00011
|
|
168 10D-2 -0.00137 0.00144 0.00206 -0.00080 -0.00193
|
|
169 11D 0 0.00651 0.01303 0.00000 0.00229 0.00115
|
|
170 11D+1 -0.01116 0.00905 0.03437 0.02997 -0.01883
|
|
171 11D-1 -0.00905 0.00905 0.03437 0.02997 -0.02997
|
|
172 11D+2 0.01128 0.00000 0.00000 0.00000 0.00199
|
|
173 11D-2 0.00905 -0.01116 -0.03437 -0.01883 0.02997
|
|
174 12D 0 0.01243 0.02486 0.00000 0.05571 0.02786
|
|
175 12D+1 -0.11388 0.06374 0.20709 0.10921 -0.20082
|
|
176 12D-1 -0.06374 0.06374 0.20709 0.10921 -0.10921
|
|
177 12D+2 0.02153 0.00000 0.00000 0.00000 0.04825
|
|
178 12D-2 0.06374 -0.11388 -0.20709 -0.20082 0.10921
|
|
179 13F 0 0.00015 0.00006 -0.00095 -0.00147 0.00114
|
|
180 13F+1 -0.00045 -0.00064 -0.00058 -0.00078 0.00062
|
|
181 13F-1 -0.00004 -0.00064 -0.00058 -0.00078 0.00090
|
|
182 13F+2 0.00068 0.00000 0.00000 0.00000 0.00010
|
|
183 13F-2 -0.00007 0.00007 0.00286 0.00245 -0.00245
|
|
184 13F+3 -0.00054 -0.00030 0.00075 0.00084 -0.00096
|
|
185 13F-3 -0.00005 0.00030 -0.00075 -0.00084 0.00116
|
|
186 14F 0 0.00463 -0.01383 -0.01745 -0.00600 0.00539
|
|
187 14F+1 0.01224 0.00658 -0.01069 0.00216 0.00876
|
|
188 14F-1 0.00847 0.00658 -0.01069 0.00216 0.00368
|
|
189 14F+2 -0.01190 0.00000 0.00000 0.00000 -0.00691
|
|
190 14F-2 -0.01524 0.01524 0.03160 0.00851 -0.00851
|
|
191 14F+3 0.00363 0.01095 0.01380 0.00849 -0.00003
|
|
192 14F-3 0.01093 -0.01095 -0.01380 -0.00849 0.00474
|
|
193 15G 0 -0.00056 0.00029 0.00100 0.00004 -0.00062
|
|
194 15G+1 0.00006 -0.00104 -0.00072 -0.00004 0.00004
|
|
195 15G-1 -0.00022 -0.00104 -0.00072 -0.00004 0.00004
|
|
196 15G+2 0.00024 0.00000 0.00000 0.00000 0.00052
|
|
197 15G-2 0.00115 -0.00018 -0.00202 -0.00013 0.00012
|
|
198 15G+3 0.00016 -0.00084 -0.00189 -0.00011 0.00012
|
|
199 15G-3 -0.00131 0.00084 0.00189 0.00011 -0.00011
|
|
200 15G+4 -0.00029 0.00061 0.00084 0.00081 -0.00013
|
|
201 15G-4 0.00067 0.00000 0.00000 0.00000 0.00000
|
|
202 4 H 1S 0.00967 0.00967 -0.00241 0.00749 0.00749
|
|
203 2S -0.03983 -0.03983 0.12407 -0.03375 -0.03375
|
|
204 3S 0.48216 0.48216 -2.03936 1.50287 1.50287
|
|
205 4S 3.02668 3.02668 -7.78078 7.40029 7.40029
|
|
206 5S 1.82592 1.82592 -1.85425 -2.91559 -2.91559
|
|
207 6PX 0.00047 0.00047 0.00074 -0.00073 -0.00073
|
|
208 6PY 0.00234 -0.00047 -0.00074 0.00073 -0.00141
|
|
209 6PZ -0.00047 0.00234 -0.00074 -0.00141 0.00073
|
|
210 7PX 0.00653 0.00653 -0.01068 0.01506 0.01506
|
|
211 7PY -0.01288 -0.00653 0.01068 -0.01506 0.00321
|
|
212 7PZ -0.00653 -0.01288 0.01068 0.00321 -0.01506
|
|
213 8PX -0.10982 -0.10982 0.41959 -0.36879 -0.36879
|
|
214 8PY 0.11455 0.10982 -0.41959 0.36879 0.29032
|
|
215 8PZ 0.10982 0.11455 -0.41959 0.29032 0.36879
|
|
216 9PX -0.60879 -0.60879 1.57310 -1.18479 -1.18479
|
|
217 9PY 0.37662 0.60879 -1.57310 1.18479 0.97467
|
|
218 9PZ 0.60879 0.37662 -1.57310 0.97467 1.18479
|
|
219 10D 0 -0.00127 0.00254 0.00000 0.00013 -0.00006
|
|
220 10D+1 0.00144 0.00137 -0.00206 0.00193 -0.00080
|
|
221 10D-1 -0.00137 -0.00137 0.00206 -0.00193 -0.00193
|
|
222 10D+2 -0.00220 0.00000 0.00000 0.00000 -0.00011
|
|
223 10D-2 0.00137 0.00144 -0.00206 -0.00080 0.00193
|
|
224 11D 0 0.00651 -0.01303 0.00000 -0.00229 0.00115
|
|
225 11D+1 -0.01116 -0.00905 0.03437 -0.02997 -0.01883
|
|
226 11D-1 0.00905 0.00905 -0.03437 0.02997 0.02997
|
|
227 11D+2 0.01128 0.00000 0.00000 0.00000 0.00199
|
|
228 11D-2 -0.00905 -0.01116 0.03437 -0.01883 -0.02997
|
|
229 12D 0 0.01243 -0.02486 0.00000 -0.05571 0.02786
|
|
230 12D+1 -0.11388 -0.06374 0.20709 -0.10921 -0.20082
|
|
231 12D-1 0.06374 0.06374 -0.20709 0.10921 0.10921
|
|
232 12D+2 0.02153 0.00000 0.00000 0.00000 0.04825
|
|
233 12D-2 -0.06374 -0.11388 0.20709 -0.20082 -0.10921
|
|
234 13F 0 -0.00015 0.00006 0.00095 -0.00147 -0.00114
|
|
235 13F+1 0.00045 -0.00064 0.00058 -0.00078 -0.00062
|
|
236 13F-1 -0.00004 0.00064 -0.00058 0.00078 0.00090
|
|
237 13F+2 -0.00068 0.00000 0.00000 0.00000 -0.00010
|
|
238 13F-2 -0.00007 -0.00007 0.00286 -0.00245 -0.00245
|
|
239 13F+3 0.00054 -0.00030 -0.00075 0.00084 0.00096
|
|
240 13F-3 -0.00005 -0.00030 -0.00075 0.00084 0.00116
|
|
241 14F 0 -0.00463 -0.01383 0.01745 -0.00600 -0.00539
|
|
242 14F+1 -0.01224 0.00658 0.01069 0.00216 -0.00876
|
|
243 14F-1 0.00847 -0.00658 -0.01069 -0.00216 0.00368
|
|
244 14F+2 0.01190 0.00000 0.00000 0.00000 0.00691
|
|
245 14F-2 -0.01524 -0.01524 0.03160 -0.00851 -0.00851
|
|
246 14F+3 -0.00363 0.01095 -0.01380 0.00849 0.00003
|
|
247 14F-3 0.01093 0.01095 -0.01380 0.00849 0.00474
|
|
248 15G 0 -0.00056 -0.00029 0.00100 -0.00004 -0.00062
|
|
249 15G+1 0.00006 0.00104 -0.00072 0.00004 0.00004
|
|
250 15G-1 0.00022 -0.00104 0.00072 -0.00004 -0.00004
|
|
251 15G+2 0.00024 0.00000 0.00000 0.00000 0.00052
|
|
252 15G-2 -0.00115 -0.00018 0.00202 -0.00013 -0.00012
|
|
253 15G+3 0.00016 0.00084 -0.00189 0.00011 0.00012
|
|
254 15G-3 0.00131 0.00084 -0.00189 0.00011 0.00011
|
|
255 15G+4 -0.00029 -0.00061 0.00084 -0.00081 -0.00013
|
|
256 15G-4 -0.00067 0.00000 0.00000 0.00000 0.00000
|
|
257 5 H 1S -0.00967 0.00967 -0.00241 0.00749 -0.00749
|
|
258 2S 0.03983 -0.03983 0.12407 -0.03375 0.03375
|
|
259 3S -0.48216 0.48216 -2.03936 1.50287 -1.50287
|
|
260 4S -3.02668 3.02668 -7.78078 7.40029 -7.40029
|
|
261 5S -1.82592 1.82592 -1.85425 -2.91559 2.91559
|
|
262 6PX 0.00047 -0.00047 -0.00074 0.00073 -0.00073
|
|
263 6PY 0.00234 0.00047 0.00074 -0.00073 -0.00141
|
|
264 6PZ 0.00047 0.00234 -0.00074 -0.00141 -0.00073
|
|
265 7PX 0.00653 -0.00653 0.01068 -0.01506 0.01506
|
|
266 7PY -0.01288 0.00653 -0.01068 0.01506 0.00321
|
|
267 7PZ 0.00653 -0.01288 0.01068 0.00321 0.01506
|
|
268 8PX -0.10982 0.10982 -0.41959 0.36879 -0.36879
|
|
269 8PY 0.11455 -0.10982 0.41959 -0.36879 0.29032
|
|
270 8PZ -0.10982 0.11455 -0.41959 0.29032 -0.36879
|
|
271 9PX -0.60879 0.60879 -1.57310 1.18479 -1.18479
|
|
272 9PY 0.37662 -0.60879 1.57310 -1.18479 0.97467
|
|
273 9PZ -0.60879 0.37662 -1.57310 0.97467 -1.18479
|
|
274 10D 0 0.00127 0.00254 0.00000 0.00013 0.00006
|
|
275 10D+1 0.00144 -0.00137 0.00206 -0.00193 -0.00080
|
|
276 10D-1 -0.00137 0.00137 -0.00206 0.00193 -0.00193
|
|
277 10D+2 0.00220 0.00000 0.00000 0.00000 0.00011
|
|
278 10D-2 -0.00137 0.00144 -0.00206 -0.00080 -0.00193
|
|
279 11D 0 -0.00651 -0.01303 0.00000 -0.00229 -0.00115
|
|
280 11D+1 -0.01116 0.00905 -0.03437 0.02997 -0.01883
|
|
281 11D-1 0.00905 -0.00905 0.03437 -0.02997 0.02997
|
|
282 11D+2 -0.01128 0.00000 0.00000 0.00000 -0.00199
|
|
283 11D-2 0.00905 -0.01116 0.03437 -0.01883 0.02997
|
|
284 12D 0 -0.01243 -0.02486 0.00000 -0.05571 -0.02786
|
|
285 12D+1 -0.11388 0.06374 -0.20709 0.10921 -0.20082
|
|
286 12D-1 0.06374 -0.06374 0.20709 -0.10921 0.10921
|
|
287 12D+2 -0.02153 0.00000 0.00000 0.00000 -0.04825
|
|
288 12D-2 0.06374 -0.11388 0.20709 -0.20082 0.10921
|
|
289 13F 0 0.00015 0.00006 0.00095 -0.00147 0.00114
|
|
290 13F+1 0.00045 0.00064 -0.00058 0.00078 -0.00062
|
|
291 13F-1 -0.00004 -0.00064 0.00058 -0.00078 0.00090
|
|
292 13F+2 0.00068 0.00000 0.00000 0.00000 0.00010
|
|
293 13F-2 0.00007 -0.00007 0.00286 -0.00245 0.00245
|
|
294 13F+3 0.00054 0.00030 0.00075 -0.00084 0.00096
|
|
295 13F-3 -0.00005 0.00030 0.00075 -0.00084 0.00116
|
|
296 14F 0 0.00463 -0.01383 0.01745 -0.00600 0.00539
|
|
297 14F+1 -0.01224 -0.00658 -0.01069 -0.00216 -0.00876
|
|
298 14F-1 0.00847 0.00658 0.01069 0.00216 0.00368
|
|
299 14F+2 -0.01190 0.00000 0.00000 0.00000 -0.00691
|
|
300 14F-2 0.01524 -0.01524 0.03160 -0.00851 0.00851
|
|
301 14F+3 -0.00363 -0.01095 0.01380 -0.00849 0.00003
|
|
302 14F-3 0.01093 -0.01095 0.01380 -0.00849 0.00474
|
|
303 15G 0 0.00056 -0.00029 0.00100 -0.00004 0.00062
|
|
304 15G+1 0.00006 -0.00104 0.00072 -0.00004 0.00004
|
|
305 15G-1 0.00022 0.00104 -0.00072 0.00004 -0.00004
|
|
306 15G+2 -0.00024 0.00000 0.00000 0.00000 -0.00052
|
|
307 15G-2 0.00115 -0.00018 0.00202 -0.00013 0.00012
|
|
308 15G+3 0.00016 -0.00084 0.00189 -0.00011 0.00012
|
|
309 15G-3 0.00131 -0.00084 0.00189 -0.00011 0.00011
|
|
310 15G+4 0.00029 -0.00061 0.00084 -0.00081 0.00013
|
|
311 15G-4 0.00067 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
(T2)--V (E)--V (E)--V (A1)--V (T2)--V
|
|
Eigenvalues -- 0.44880 0.46495 0.46495 0.50129 0.58908
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.05167 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.08384 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.05741 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -0.71238 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 8.44021 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 10.46275 0.00000
|
|
7 7PX 0.08566 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 0.02159
|
|
10 8PX -0.07223 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 -0.41866
|
|
13 9PX 2.40921 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 4.57448
|
|
16 10PX 10.18928 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 17.67555
|
|
19 11PX -2.37890 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 2.02229
|
|
22 12D 0 0.00000 0.00051 0.00005 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 -0.00279 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 -0.00005 0.00051 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 -0.01149
|
|
27 13D 0 0.00000 -0.06982 -0.00711 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 -0.03973 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00711 -0.06982 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.04346
|
|
32 14D 0 0.00000 0.88723 0.09032 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 1.26110 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 -0.09032 0.88723 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 2.46669
|
|
37 15D 0 0.00000 0.00488 0.00050 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 2.36298 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 -0.00050 0.00488 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 6.89293
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.01069
|
|
43 16F+1 -0.00659 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 -0.01113 0.00000
|
|
47 16F+3 0.00851 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 -0.23200
|
|
50 17F+1 0.07692 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 0.14766 0.00000
|
|
54 17F+3 -0.09930 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 -0.95129
|
|
57 18F+1 0.17471 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 0.40287 0.00000
|
|
61 18F+3 -0.22555 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 -0.00561 -0.00057 -0.00189 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 -0.00088 0.00869 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.01798
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00664 0.00068 -0.00160 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 -0.04927 -0.00502 -0.03692 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 -0.05606 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 -0.00777 0.07633 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.24298
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.14832 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.05830 0.00594 -0.03121 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 -0.01313
|
|
82 21H+1 -0.01161 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 0.03900 0.00397 0.00000 0.00000
|
|
86 21H+3 -0.00845 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 -0.01881
|
|
89 21H-4 0.00000 -0.00397 0.03900 0.00000 0.00000
|
|
90 21H+5 -0.00744 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 2 H 1S -0.00749 0.00000 0.00000 -0.00620 0.00919
|
|
93 2S 0.03375 0.00000 0.00000 -0.03663 0.23739
|
|
94 3S -1.50287 0.00000 0.00000 -0.64458 -3.28555
|
|
95 4S -7.40029 0.00000 0.00000 -4.94614 -13.73711
|
|
96 5S 2.91559 0.00000 0.00000 -0.09366 0.58332
|
|
97 6PX -0.00141 -0.00198 0.00274 0.00369 -0.00308
|
|
98 6PY 0.00073 -0.00139 -0.00308 0.00369 -0.00308
|
|
99 6PZ 0.00073 0.00336 0.00034 0.00369 0.00306
|
|
100 7PX 0.00321 0.00908 -0.01259 -0.02837 -0.00008
|
|
101 7PY -0.01506 0.00636 0.01416 -0.02837 -0.00008
|
|
102 7PZ -0.01506 -0.01544 -0.00157 -0.02837 -0.03667
|
|
103 8PX 0.29032 0.05170 -0.07166 0.24817 0.65182
|
|
104 8PY 0.36879 0.03620 0.08061 0.24817 0.65182
|
|
105 8PZ 0.36879 -0.08791 -0.00895 0.24817 0.72670
|
|
106 9PX 0.97467 0.31517 -0.43679 0.49080 2.40617
|
|
107 9PY 1.18479 0.22068 0.49134 0.49080 2.40617
|
|
108 9PZ 1.18479 -0.53585 -0.05455 0.49080 2.02043
|
|
109 10D 0 0.00006 -0.00687 -0.00070 0.00000 -0.00530
|
|
110 10D+1 0.00193 -0.00161 -0.00358 0.00060 0.00686
|
|
111 10D-1 -0.00080 -0.00229 0.00318 0.00060 0.00686
|
|
112 10D+2 -0.00011 0.00070 -0.00687 0.00000 0.00000
|
|
113 10D-2 0.00193 0.00390 0.00040 0.00060 0.00435
|
|
114 11D 0 -0.00115 0.04515 0.00460 0.00000 0.03078
|
|
115 11D+1 -0.02997 0.01044 0.02324 -0.01390 -0.07010
|
|
116 11D-1 -0.01883 0.01491 -0.02066 -0.01390 -0.07010
|
|
117 11D+2 0.00199 -0.00460 0.04515 0.00000 0.00000
|
|
118 11D-2 -0.02997 -0.02534 -0.00258 -0.01390 -0.06276
|
|
119 12D 0 -0.02786 0.15700 0.01598 0.00000 0.01894
|
|
120 12D+1 -0.10921 0.04090 0.09105 -0.09151 -0.23631
|
|
121 12D-1 -0.20082 0.05841 -0.08095 -0.09151 -0.23631
|
|
122 12D+2 0.04825 -0.01598 0.15700 0.00000 0.00000
|
|
123 12D-2 -0.10921 -0.09930 -0.01011 -0.09151 -0.29529
|
|
124 13F 0 -0.00114 0.00081 0.00008 -0.00097 -0.00190
|
|
125 13F+1 0.00090 0.00105 0.00014 0.00060 0.00307
|
|
126 13F-1 0.00062 0.00106 0.00007 0.00060 0.00307
|
|
127 13F+2 0.00010 -0.00012 0.00118 0.00000 0.00000
|
|
128 13F-2 0.00245 0.00000 0.00000 0.00213 0.00304
|
|
129 13F+3 -0.00116 0.00021 0.00095 -0.00077 -0.00206
|
|
130 13F-3 0.00096 -0.00040 0.00089 0.00077 0.00206
|
|
131 14F 0 -0.00539 -0.02457 -0.00250 -0.00392 -0.02883
|
|
132 14F+1 0.00368 -0.04439 -0.01338 0.00240 -0.01157
|
|
133 14F-1 0.00876 -0.04618 0.00416 0.00240 -0.01157
|
|
134 14F+2 -0.00691 0.00562 -0.05516 0.00000 0.00000
|
|
135 14F-2 0.00851 0.00000 0.00000 0.00544 0.03860
|
|
136 14F+3 -0.00474 -0.01611 -0.03570 -0.00310 -0.01603
|
|
137 14F-3 0.00003 0.02297 -0.03172 0.00310 0.01603
|
|
138 15G 0 0.00062 -0.00164 -0.00017 0.00034 0.00023
|
|
139 15G+1 0.00004 0.00241 0.00008 0.00008 0.00163
|
|
140 15G-1 0.00004 0.00237 0.00041 0.00008 0.00163
|
|
141 15G+2 0.00052 -0.00026 0.00254 0.00000 0.00000
|
|
142 15G-2 -0.00012 0.00297 0.00030 -0.00023 -0.00074
|
|
143 15G+3 0.00011 0.00040 0.00288 0.00021 0.00146
|
|
144 15G-3 -0.00012 -0.00097 0.00274 -0.00021 -0.00146
|
|
145 15G+4 0.00013 0.00194 0.00020 0.00029 0.00134
|
|
146 15G-4 0.00000 -0.00023 0.00230 0.00000 0.00000
|
|
147 3 H 1S 0.00749 0.00000 0.00000 -0.00620 0.00919
|
|
148 2S -0.03375 0.00000 0.00000 -0.03663 0.23739
|
|
149 3S 1.50287 0.00000 0.00000 -0.64458 -3.28555
|
|
150 4S 7.40029 0.00000 0.00000 -4.94614 -13.73711
|
|
151 5S -2.91559 0.00000 0.00000 -0.09366 0.58332
|
|
152 6PX -0.00141 0.00198 -0.00274 -0.00369 0.00308
|
|
153 6PY 0.00073 0.00139 0.00308 -0.00369 0.00308
|
|
154 6PZ -0.00073 0.00336 0.00034 0.00369 0.00306
|
|
155 7PX 0.00321 -0.00908 0.01259 0.02837 0.00008
|
|
156 7PY -0.01506 -0.00636 -0.01416 0.02837 0.00008
|
|
157 7PZ 0.01506 -0.01544 -0.00157 -0.02837 -0.03667
|
|
158 8PX 0.29032 -0.05170 0.07166 -0.24817 -0.65182
|
|
159 8PY 0.36879 -0.03620 -0.08061 -0.24817 -0.65182
|
|
160 8PZ -0.36879 -0.08791 -0.00895 0.24817 0.72670
|
|
161 9PX 0.97467 -0.31517 0.43679 -0.49080 -2.40617
|
|
162 9PY 1.18479 -0.22068 -0.49134 -0.49080 -2.40617
|
|
163 9PZ -1.18479 -0.53585 -0.05455 0.49080 2.02043
|
|
164 10D 0 -0.00006 -0.00687 -0.00070 0.00000 -0.00530
|
|
165 10D+1 0.00193 0.00161 0.00358 -0.00060 -0.00686
|
|
166 10D-1 -0.00080 0.00229 -0.00318 -0.00060 -0.00686
|
|
167 10D+2 0.00011 0.00070 -0.00687 0.00000 0.00000
|
|
168 10D-2 -0.00193 0.00390 0.00040 0.00060 0.00435
|
|
169 11D 0 0.00115 0.04515 0.00460 0.00000 0.03078
|
|
170 11D+1 -0.02997 -0.01044 -0.02324 0.01390 0.07010
|
|
171 11D-1 -0.01883 -0.01491 0.02066 0.01390 0.07010
|
|
172 11D+2 -0.00199 -0.00460 0.04515 0.00000 0.00000
|
|
173 11D-2 0.02997 -0.02534 -0.00258 -0.01390 -0.06276
|
|
174 12D 0 0.02786 0.15700 0.01598 0.00000 0.01894
|
|
175 12D+1 -0.10921 -0.04090 -0.09105 0.09151 0.23631
|
|
176 12D-1 -0.20082 -0.05841 0.08095 0.09151 0.23631
|
|
177 12D+2 -0.04825 -0.01598 0.15700 0.00000 0.00000
|
|
178 12D-2 0.10921 -0.09930 -0.01011 -0.09151 -0.29529
|
|
179 13F 0 0.00114 0.00081 0.00008 -0.00097 -0.00190
|
|
180 13F+1 0.00090 -0.00105 -0.00014 -0.00060 -0.00307
|
|
181 13F-1 0.00062 -0.00106 -0.00007 -0.00060 -0.00307
|
|
182 13F+2 -0.00010 -0.00012 0.00118 0.00000 0.00000
|
|
183 13F-2 -0.00245 0.00000 0.00000 0.00213 0.00304
|
|
184 13F+3 -0.00116 -0.00021 -0.00095 0.00077 0.00206
|
|
185 13F-3 0.00096 0.00040 -0.00089 -0.00077 -0.00206
|
|
186 14F 0 0.00539 -0.02457 -0.00250 -0.00392 -0.02883
|
|
187 14F+1 0.00368 0.04439 0.01338 -0.00240 0.01157
|
|
188 14F-1 0.00876 0.04618 -0.00416 -0.00240 0.01157
|
|
189 14F+2 0.00691 0.00562 -0.05516 0.00000 0.00000
|
|
190 14F-2 -0.00851 0.00000 0.00000 0.00544 0.03860
|
|
191 14F+3 -0.00474 0.01611 0.03570 0.00310 0.01603
|
|
192 14F-3 0.00003 -0.02297 0.03172 -0.00310 -0.01603
|
|
193 15G 0 -0.00062 -0.00164 -0.00017 0.00034 0.00023
|
|
194 15G+1 0.00004 -0.00241 -0.00008 -0.00008 -0.00163
|
|
195 15G-1 0.00004 -0.00237 -0.00041 -0.00008 -0.00163
|
|
196 15G+2 -0.00052 -0.00026 0.00254 0.00000 0.00000
|
|
197 15G-2 0.00012 0.00297 0.00030 -0.00023 -0.00074
|
|
198 15G+3 0.00011 -0.00040 -0.00288 -0.00021 -0.00146
|
|
199 15G-3 -0.00012 0.00097 -0.00274 0.00021 0.00146
|
|
200 15G+4 -0.00013 0.00194 0.00020 0.00029 0.00134
|
|
201 15G-4 0.00000 -0.00023 0.00230 0.00000 0.00000
|
|
202 4 H 1S -0.00749 0.00000 0.00000 -0.00620 -0.00919
|
|
203 2S 0.03375 0.00000 0.00000 -0.03663 -0.23739
|
|
204 3S -1.50287 0.00000 0.00000 -0.64458 3.28555
|
|
205 4S -7.40029 0.00000 0.00000 -4.94614 13.73711
|
|
206 5S 2.91559 0.00000 0.00000 -0.09366 -0.58332
|
|
207 6PX -0.00141 -0.00198 0.00274 0.00369 0.00308
|
|
208 6PY -0.00073 0.00139 0.00308 -0.00369 -0.00308
|
|
209 6PZ -0.00073 -0.00336 -0.00034 -0.00369 0.00306
|
|
210 7PX 0.00321 0.00908 -0.01259 -0.02837 0.00008
|
|
211 7PY 0.01506 -0.00636 -0.01416 0.02837 -0.00008
|
|
212 7PZ 0.01506 0.01544 0.00157 0.02837 -0.03667
|
|
213 8PX 0.29032 0.05170 -0.07166 0.24817 -0.65182
|
|
214 8PY -0.36879 -0.03620 -0.08061 -0.24817 0.65182
|
|
215 8PZ -0.36879 0.08791 0.00895 -0.24817 0.72670
|
|
216 9PX 0.97467 0.31517 -0.43679 0.49080 -2.40617
|
|
217 9PY -1.18479 -0.22068 -0.49134 -0.49080 2.40617
|
|
218 9PZ -1.18479 0.53585 0.05455 -0.49080 2.02043
|
|
219 10D 0 0.00006 -0.00687 -0.00070 0.00000 0.00530
|
|
220 10D+1 -0.00193 0.00161 0.00358 -0.00060 0.00686
|
|
221 10D-1 -0.00080 -0.00229 0.00318 0.00060 -0.00686
|
|
222 10D+2 -0.00011 0.00070 -0.00687 0.00000 0.00000
|
|
223 10D-2 -0.00193 -0.00390 -0.00040 -0.00060 0.00435
|
|
224 11D 0 -0.00115 0.04515 0.00460 0.00000 -0.03078
|
|
225 11D+1 0.02997 -0.01044 -0.02324 0.01390 -0.07010
|
|
226 11D-1 -0.01883 0.01491 -0.02066 -0.01390 0.07010
|
|
227 11D+2 0.00199 -0.00460 0.04515 0.00000 0.00000
|
|
228 11D-2 0.02997 0.02534 0.00258 0.01390 -0.06276
|
|
229 12D 0 -0.02786 0.15700 0.01598 0.00000 -0.01894
|
|
230 12D+1 0.10921 -0.04090 -0.09105 0.09151 -0.23631
|
|
231 12D-1 -0.20082 0.05841 -0.08095 -0.09151 0.23631
|
|
232 12D+2 0.04825 -0.01598 0.15700 0.00000 0.00000
|
|
233 12D-2 0.10921 0.09930 0.01011 0.09151 -0.29529
|
|
234 13F 0 0.00114 -0.00081 -0.00008 0.00097 -0.00190
|
|
235 13F+1 0.00090 0.00105 0.00014 0.00060 -0.00307
|
|
236 13F-1 -0.00062 -0.00106 -0.00007 -0.00060 0.00307
|
|
237 13F+2 -0.00010 0.00012 -0.00118 0.00000 0.00000
|
|
238 13F-2 0.00245 0.00000 0.00000 0.00213 -0.00304
|
|
239 13F+3 -0.00116 0.00021 0.00095 -0.00077 0.00206
|
|
240 13F-3 -0.00096 0.00040 -0.00089 -0.00077 0.00206
|
|
241 14F 0 0.00539 0.02457 0.00250 0.00392 -0.02883
|
|
242 14F+1 0.00368 -0.04439 -0.01338 0.00240 0.01157
|
|
243 14F-1 -0.00876 0.04618 -0.00416 -0.00240 -0.01157
|
|
244 14F+2 0.00691 -0.00562 0.05516 0.00000 0.00000
|
|
245 14F-2 0.00851 0.00000 0.00000 0.00544 -0.03860
|
|
246 14F+3 -0.00474 -0.01611 -0.03570 -0.00310 0.01603
|
|
247 14F-3 -0.00003 -0.02297 0.03172 -0.00310 0.01603
|
|
248 15G 0 0.00062 -0.00164 -0.00017 0.00034 -0.00023
|
|
249 15G+1 -0.00004 -0.00241 -0.00008 -0.00008 0.00163
|
|
250 15G-1 0.00004 0.00237 0.00041 0.00008 -0.00163
|
|
251 15G+2 0.00052 -0.00026 0.00254 0.00000 0.00000
|
|
252 15G-2 0.00012 -0.00297 -0.00030 0.00023 -0.00074
|
|
253 15G+3 -0.00011 -0.00040 -0.00288 -0.00021 0.00146
|
|
254 15G-3 -0.00012 -0.00097 0.00274 -0.00021 0.00146
|
|
255 15G+4 0.00013 0.00194 0.00020 0.00029 -0.00134
|
|
256 15G-4 0.00000 0.00023 -0.00230 0.00000 0.00000
|
|
257 5 H 1S 0.00749 0.00000 0.00000 -0.00620 -0.00919
|
|
258 2S -0.03375 0.00000 0.00000 -0.03663 -0.23739
|
|
259 3S 1.50287 0.00000 0.00000 -0.64458 3.28555
|
|
260 4S 7.40029 0.00000 0.00000 -4.94614 13.73711
|
|
261 5S -2.91559 0.00000 0.00000 -0.09366 -0.58332
|
|
262 6PX -0.00141 0.00198 -0.00274 -0.00369 -0.00308
|
|
263 6PY -0.00073 -0.00139 -0.00308 0.00369 0.00308
|
|
264 6PZ 0.00073 -0.00336 -0.00034 -0.00369 0.00306
|
|
265 7PX 0.00321 -0.00908 0.01259 0.02837 -0.00008
|
|
266 7PY 0.01506 0.00636 0.01416 -0.02837 0.00008
|
|
267 7PZ -0.01506 0.01544 0.00157 0.02837 -0.03667
|
|
268 8PX 0.29032 -0.05170 0.07166 -0.24817 0.65182
|
|
269 8PY -0.36879 0.03620 0.08061 0.24817 -0.65182
|
|
270 8PZ 0.36879 0.08791 0.00895 -0.24817 0.72670
|
|
271 9PX 0.97467 -0.31517 0.43679 -0.49080 2.40617
|
|
272 9PY -1.18479 0.22068 0.49134 0.49080 -2.40617
|
|
273 9PZ 1.18479 0.53585 0.05455 -0.49080 2.02043
|
|
274 10D 0 -0.00006 -0.00687 -0.00070 0.00000 0.00530
|
|
275 10D+1 -0.00193 -0.00161 -0.00358 0.00060 -0.00686
|
|
276 10D-1 -0.00080 0.00229 -0.00318 -0.00060 0.00686
|
|
277 10D+2 0.00011 0.00070 -0.00687 0.00000 0.00000
|
|
278 10D-2 0.00193 -0.00390 -0.00040 -0.00060 0.00435
|
|
279 11D 0 0.00115 0.04515 0.00460 0.00000 -0.03078
|
|
280 11D+1 0.02997 0.01044 0.02324 -0.01390 0.07010
|
|
281 11D-1 -0.01883 -0.01491 0.02066 0.01390 -0.07010
|
|
282 11D+2 -0.00199 -0.00460 0.04515 0.00000 0.00000
|
|
283 11D-2 -0.02997 0.02534 0.00258 0.01390 -0.06276
|
|
284 12D 0 0.02786 0.15700 0.01598 0.00000 -0.01894
|
|
285 12D+1 0.10921 0.04090 0.09105 -0.09151 0.23631
|
|
286 12D-1 -0.20082 -0.05841 0.08095 0.09151 -0.23631
|
|
287 12D+2 -0.04825 -0.01598 0.15700 0.00000 0.00000
|
|
288 12D-2 -0.10921 0.09930 0.01011 0.09151 -0.29529
|
|
289 13F 0 -0.00114 -0.00081 -0.00008 0.00097 -0.00190
|
|
290 13F+1 0.00090 -0.00105 -0.00014 -0.00060 0.00307
|
|
291 13F-1 -0.00062 0.00106 0.00007 0.00060 -0.00307
|
|
292 13F+2 0.00010 0.00012 -0.00118 0.00000 0.00000
|
|
293 13F-2 -0.00245 0.00000 0.00000 0.00213 -0.00304
|
|
294 13F+3 -0.00116 -0.00021 -0.00095 0.00077 -0.00206
|
|
295 13F-3 -0.00096 -0.00040 0.00089 0.00077 -0.00206
|
|
296 14F 0 -0.00539 0.02457 0.00250 0.00392 -0.02883
|
|
297 14F+1 0.00368 0.04439 0.01338 -0.00240 -0.01157
|
|
298 14F-1 -0.00876 -0.04618 0.00416 0.00240 0.01157
|
|
299 14F+2 -0.00691 -0.00562 0.05516 0.00000 0.00000
|
|
300 14F-2 -0.00851 0.00000 0.00000 0.00544 -0.03860
|
|
301 14F+3 -0.00474 0.01611 0.03570 0.00310 -0.01603
|
|
302 14F-3 -0.00003 0.02297 -0.03172 0.00310 -0.01603
|
|
303 15G 0 -0.00062 -0.00164 -0.00017 0.00034 -0.00023
|
|
304 15G+1 -0.00004 0.00241 0.00008 0.00008 -0.00163
|
|
305 15G-1 0.00004 -0.00237 -0.00041 -0.00008 0.00163
|
|
306 15G+2 -0.00052 -0.00026 0.00254 0.00000 0.00000
|
|
307 15G-2 -0.00012 -0.00297 -0.00030 0.00023 -0.00074
|
|
308 15G+3 -0.00011 0.00040 0.00288 0.00021 -0.00146
|
|
309 15G-3 -0.00012 0.00097 -0.00274 0.00021 -0.00146
|
|
310 15G+4 -0.00013 0.00194 0.00020 0.00029 -0.00134
|
|
311 15G-4 0.00000 0.00023 -0.00230 0.00000 0.00000
|
|
21 22 23 24 25
|
|
(T2)--V (T2)--V (T1)--V (T1)--V (T1)--V
|
|
Eigenvalues -- 0.58908 0.58908 0.67154 0.67154 0.67154
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.02159 0.00000 0.00000 0.00000
|
|
8 7PY 0.02159 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 -0.41866 0.00000 0.00000 0.00000
|
|
11 8PY -0.41866 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 4.57448 0.00000 0.00000 0.00000
|
|
14 9PY 4.57448 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 17.67555 0.00000 0.00000 0.00000
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272 9PY 2.02043 -2.40617 -1.26529 0.00000 -1.26529
|
|
273 9PZ -2.40617 2.40617 -1.26529 1.26529 0.00000
|
|
274 10D 0 0.00265 -0.00265 -0.00041 0.00041 0.00000
|
|
275 10D+1 0.00435 -0.00686 0.00420 0.00000 0.00420
|
|
276 10D-1 -0.00686 0.00435 0.00000 0.00420 0.00420
|
|
277 10D+2 0.00459 0.00459 -0.00024 -0.00024 -0.00048
|
|
278 10D-2 -0.00686 0.00686 0.00420 -0.00420 0.00000
|
|
279 11D 0 -0.01539 0.01539 -0.00724 0.00724 0.00000
|
|
280 11D+1 -0.06276 0.07010 -0.02850 0.00000 -0.02850
|
|
281 11D-1 0.07010 -0.06276 0.00000 -0.02850 -0.02850
|
|
282 11D+2 -0.02666 -0.02666 -0.00418 -0.00418 -0.00836
|
|
283 11D-2 0.07010 -0.07010 -0.02850 0.02850 0.00000
|
|
284 12D 0 -0.00947 0.00947 -0.49135 0.49135 0.00000
|
|
285 12D+1 -0.29529 0.23631 -0.19444 0.00000 -0.19444
|
|
286 12D-1 0.23631 -0.29529 0.00000 -0.19444 -0.19444
|
|
287 12D+2 -0.01640 -0.01640 -0.28368 -0.28368 -0.56736
|
|
288 12D-2 0.23631 -0.23631 -0.19444 0.19444 0.00000
|
|
289 13F 0 0.00351 -0.00351 0.00325 -0.00325 0.00000
|
|
290 13F+1 -0.00123 0.00116 0.00426 -0.00098 -0.00299
|
|
291 13F-1 0.00116 -0.00123 -0.00098 0.00426 -0.00299
|
|
292 13F+2 0.00117 0.00117 -0.00127 -0.00127 0.00538
|
|
293 13F-2 0.00304 -0.00304 0.00000 0.00000 0.00000
|
|
294 13F+3 0.00349 -0.00150 0.00330 0.00335 0.00179
|
|
295 13F-3 0.00150 -0.00349 -0.00335 -0.00330 -0.00179
|
|
296 14F 0 0.00559 -0.00559 -0.03878 0.03878 0.00000
|
|
297 14F+1 -0.01841 0.01765 -0.08199 0.05049 -0.00300
|
|
298 14F-1 0.01765 -0.01841 0.05049 -0.08199 -0.00300
|
|
299 14F+2 -0.01896 -0.01896 -0.03383 -0.03383 -0.10371
|
|
300 14F-2 0.03860 -0.03860 0.00000 0.00000 0.00000
|
|
301 14F+3 -0.00719 -0.02279 -0.06351 -0.00994 -0.05138
|
|
302 14F-3 0.02279 0.00719 0.00994 0.06351 0.05138
|
|
303 15G 0 0.00107 -0.00107 0.00218 -0.00218 0.00000
|
|
304 15G+1 0.00026 0.00026 -0.00295 0.00338 0.00010
|
|
305 15G-1 0.00026 0.00026 0.00338 -0.00295 0.00010
|
|
306 15G+2 -0.00076 -0.00076 -0.00195 -0.00195 -0.00389
|
|
307 15G-2 0.00194 -0.00194 0.00403 -0.00403 0.00000
|
|
308 15G+3 0.00069 -0.00217 -0.00320 -0.00128 -0.00435
|
|
309 15G-3 0.00217 -0.00069 0.00128 0.00320 0.00435
|
|
310 15G+4 0.00033 -0.00033 -0.00257 0.00257 0.00000
|
|
311 15G-4 0.00101 0.00101 0.00163 0.00163 0.00361
|
|
26 27 28 29 30
|
|
(T2)--V (T2)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 0.71077 0.71077 0.71077 0.93091 0.93091
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.01852 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.01852 0.00000 0.00000 -0.04781
|
|
9 7PZ 0.00000 0.00000 0.01852 -0.04781 0.00000
|
|
10 8PX 0.09736 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.09736 0.00000 0.00000 -0.45304
|
|
12 8PZ 0.00000 0.00000 0.09736 -0.45304 0.00000
|
|
13 9PX 1.04793 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 1.04793 0.00000 0.00000 7.46895
|
|
15 9PZ 0.00000 0.00000 1.04793 7.46895 0.00000
|
|
16 10PX 4.77919 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 4.77919 0.00000 0.00000 15.72351
|
|
18 10PZ 0.00000 0.00000 4.77919 15.72351 0.00000
|
|
19 11PX 0.86722 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.86722 0.00000 0.00000 -0.97908
|
|
21 11PZ 0.00000 0.00000 0.86722 -0.97908 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 -0.00926 0.00000 0.00000 -0.03165
|
|
24 12D-1 -0.00926 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 -0.00926 -0.03165 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.16103 0.00000 0.00000 0.12853
|
|
29 13D-1 0.16103 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 0.16103 0.12853 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 -2.07257 0.00000 0.00000 4.38728
|
|
34 14D-1 -2.07257 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 -2.07257 4.38728 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 -3.22486 0.00000 0.00000 4.59406
|
|
39 15D-1 -3.22486 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 -3.22486 4.59406 0.00000
|
|
42 16F 0 0.00000 0.00000 -0.02578 0.03144 0.00000
|
|
43 16F+1 0.01578 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.01578 0.00000 0.00000 -0.01925
|
|
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 -0.02038 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.02038 0.00000 0.00000 -0.02486
|
|
49 17F 0 0.00000 0.00000 0.24715 -0.53102 0.00000
|
|
50 17F+1 -0.15135 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 -0.15135 0.00000 0.00000 0.32518
|
|
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 0.19539 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 -0.19539 0.00000 0.00000 0.41981
|
|
56 18F 0 0.00000 0.00000 1.75194 -0.83510 0.00000
|
|
57 18F+1 -1.07284 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 -1.07284 0.00000 0.00000 0.51139
|
|
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 1.38503 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 -1.38503 0.00000 0.00000 0.66021
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 -0.00195 0.00000 0.00000 -0.00824
|
|
65 19G-1 -0.00195 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 0.00551 0.02332 0.00000
|
|
68 19G+3 0.00000 -0.00515 0.00000 0.00000 -0.02181
|
|
69 19G-3 0.00515 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 -0.04165 0.00000 0.00000 -0.05073
|
|
74 20G-1 -0.04165 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 0.11781 0.14347 0.00000
|
|
77 20G+3 0.00000 -0.11020 0.00000 0.00000 -0.13421
|
|
78 20G-3 0.11020 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 -0.03524 0.00648 0.00000
|
|
82 21H+1 0.00204 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00204 0.00000 0.00000 -0.01167
|
|
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 0.04496 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 -0.04496 0.00000 0.00000 0.02396
|
|
88 21H+4 0.00000 0.00000 0.03335 -0.02586 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 -0.01813 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 -0.01813 0.00000 0.00000 -0.00056
|
|
92 2 H 1S 0.00144 0.00144 0.00144 0.00224 0.00224
|
|
93 2S 0.01759 0.01759 0.01759 0.35947 0.35947
|
|
94 3S 2.08698 2.08698 2.08698 -3.82138 -3.82138
|
|
95 4S -2.81939 -2.81939 -2.81939 -14.58462 -14.58462
|
|
96 5S 0.07555 0.07555 0.07555 1.62152 1.62152
|
|
97 6PX -0.00142 0.00567 0.00567 0.00619 0.00619
|
|
98 6PY 0.00567 -0.00142 0.00567 0.00619 0.00070
|
|
99 6PZ 0.00567 0.00567 -0.00142 0.00070 0.00619
|
|
100 7PX 0.01765 -0.03749 -0.03749 -0.05874 -0.05874
|
|
101 7PY -0.03749 0.01765 -0.03749 -0.05874 -0.03685
|
|
102 7PZ -0.03749 -0.03749 0.01765 -0.03685 -0.05874
|
|
103 8PX -0.63370 -0.06795 -0.06795 1.08316 1.08316
|
|
104 8PY -0.06795 -0.63370 -0.06795 1.08316 1.09206
|
|
105 8PZ -0.06795 -0.06795 -0.63370 1.09206 1.08316
|
|
106 9PX -1.05851 1.81618 1.81618 3.30960 3.30960
|
|
107 9PY 1.81618 -1.05851 1.81618 3.30960 4.44040
|
|
108 9PZ 1.81618 1.81618 -1.05851 4.44040 3.30960
|
|
109 10D 0 0.00256 0.00256 -0.00513 0.00095 -0.00047
|
|
110 10D+1 -0.00417 -0.00164 -0.00417 0.00739 0.00683
|
|
111 10D-1 -0.00164 -0.00417 -0.00417 0.00739 0.00739
|
|
112 10D+2 -0.00444 0.00444 0.00000 0.00000 -0.00082
|
|
113 10D-2 -0.00417 -0.00417 -0.00164 0.00683 0.00739
|
|
114 11D 0 -0.01930 -0.01930 0.03860 -0.00709 0.00355
|
|
115 11D+1 0.05040 0.03025 0.05040 -0.08093 -0.07802
|
|
116 11D-1 0.03025 0.05040 0.05040 -0.08093 -0.08093
|
|
117 11D+2 0.03343 -0.03343 0.00000 0.00000 0.00614
|
|
118 11D-2 0.05040 0.05040 0.03025 -0.07802 -0.08093
|
|
119 12D 0 -0.23321 -0.23321 0.46642 -0.17237 0.08618
|
|
120 12D+1 0.07805 -0.54700 0.07805 -0.74045 -0.56649
|
|
121 12D-1 -0.54700 0.07805 0.07805 -0.74045 -0.74045
|
|
122 12D+2 0.40393 -0.40393 0.00000 0.00000 0.14927
|
|
123 12D-2 0.07805 0.07805 -0.54700 -0.56649 -0.74045
|
|
124 13F 0 0.00454 0.00454 0.00045 -0.00092 0.00031
|
|
125 13F+1 -0.00028 -0.00546 -0.00009 -0.00115 0.00077
|
|
126 13F-1 -0.00546 -0.00028 -0.00009 -0.00115 0.00056
|
|
127 13F+2 0.00339 -0.00339 0.00000 0.00000 0.00121
|
|
128 13F-2 -0.00032 -0.00032 -0.00032 0.00215 0.00215
|
|
129 13F+3 0.00036 0.00151 0.00567 -0.00049 0.00099
|
|
130 13F-3 -0.00151 -0.00036 -0.00567 0.00049 0.00072
|
|
131 14F 0 -0.01141 -0.01141 -0.04155 -0.04137 -0.06467
|
|
132 14F+1 0.02545 0.07875 -0.06478 0.06522 0.01399
|
|
133 14F-1 0.07875 0.02545 -0.06478 0.06522 0.02533
|
|
134 14F+2 -0.09078 0.09078 0.00000 0.00000 -0.03240
|
|
135 14F-2 0.00335 0.00335 0.00335 0.10245 0.10245
|
|
136 14F+3 -0.03285 0.04657 -0.06461 -0.03129 -0.07097
|
|
137 14F-3 -0.04657 0.03285 0.06461 0.03129 0.03270
|
|
138 15G 0 0.00287 0.00287 0.00018 0.00442 0.00237
|
|
139 15G+1 -0.00225 -0.00117 0.00472 0.00008 0.00221
|
|
140 15G-1 -0.00117 -0.00225 0.00472 0.00008 0.00186
|
|
141 15G+2 0.00240 -0.00240 0.00000 0.00000 0.00183
|
|
142 15G-2 -0.00350 -0.00350 0.00330 -0.00624 -0.00275
|
|
143 15G+3 0.00459 -0.00308 0.00196 0.00290 0.00584
|
|
144 15G-3 0.00308 -0.00459 -0.00196 -0.00290 -0.00223
|
|
145 15G+4 0.00061 0.00061 0.00379 0.00096 0.00339
|
|
146 15G-4 0.00373 -0.00373 0.00000 0.00000 0.00095
|
|
147 3 H 1S -0.00144 -0.00144 0.00144 0.00224 -0.00224
|
|
148 2S -0.01759 -0.01759 0.01759 0.35947 -0.35947
|
|
149 3S -2.08698 -2.08698 2.08698 -3.82138 3.82138
|
|
150 4S 2.81939 2.81939 -2.81939 -14.58462 14.58462
|
|
151 5S -0.07555 -0.07555 0.07555 1.62152 -1.62152
|
|
152 6PX -0.00142 0.00567 -0.00567 -0.00619 0.00619
|
|
153 6PY 0.00567 -0.00142 -0.00567 -0.00619 0.00070
|
|
154 6PZ -0.00567 -0.00567 -0.00142 0.00070 -0.00619
|
|
155 7PX 0.01765 -0.03749 0.03749 0.05874 -0.05874
|
|
156 7PY -0.03749 0.01765 0.03749 0.05874 -0.03685
|
|
157 7PZ 0.03749 0.03749 0.01765 -0.03685 0.05874
|
|
158 8PX -0.63370 -0.06795 0.06795 -1.08316 1.08316
|
|
159 8PY -0.06795 -0.63370 0.06795 -1.08316 1.09206
|
|
160 8PZ 0.06795 0.06795 -0.63370 1.09206 -1.08316
|
|
161 9PX -1.05851 1.81618 -1.81618 -3.30960 3.30960
|
|
162 9PY 1.81618 -1.05851 -1.81618 -3.30960 4.44040
|
|
163 9PZ -1.81618 -1.81618 -1.05851 4.44040 -3.30960
|
|
164 10D 0 -0.00256 -0.00256 -0.00513 0.00095 0.00047
|
|
165 10D+1 -0.00417 -0.00164 0.00417 -0.00739 0.00683
|
|
166 10D-1 -0.00164 -0.00417 0.00417 -0.00739 0.00739
|
|
167 10D+2 0.00444 -0.00444 0.00000 0.00000 0.00082
|
|
168 10D-2 0.00417 0.00417 -0.00164 0.00683 -0.00739
|
|
169 11D 0 0.01930 0.01930 0.03860 -0.00709 -0.00355
|
|
170 11D+1 0.05040 0.03025 -0.05040 0.08093 -0.07802
|
|
171 11D-1 0.03025 0.05040 -0.05040 0.08093 -0.08093
|
|
172 11D+2 -0.03343 0.03343 0.00000 0.00000 -0.00614
|
|
173 11D-2 -0.05040 -0.05040 0.03025 -0.07802 0.08093
|
|
174 12D 0 0.23321 0.23321 0.46642 -0.17237 -0.08618
|
|
175 12D+1 0.07805 -0.54700 -0.07805 0.74045 -0.56649
|
|
176 12D-1 -0.54700 0.07805 -0.07805 0.74045 -0.74045
|
|
177 12D+2 -0.40393 0.40393 0.00000 0.00000 -0.14927
|
|
178 12D-2 -0.07805 -0.07805 -0.54700 -0.56649 0.74045
|
|
179 13F 0 -0.00454 -0.00454 0.00045 -0.00092 -0.00031
|
|
180 13F+1 -0.00028 -0.00546 0.00009 0.00115 0.00077
|
|
181 13F-1 -0.00546 -0.00028 0.00009 0.00115 0.00056
|
|
182 13F+2 -0.00339 0.00339 0.00000 0.00000 -0.00121
|
|
183 13F-2 0.00032 0.00032 -0.00032 0.00215 -0.00215
|
|
184 13F+3 0.00036 0.00151 -0.00567 0.00049 0.00099
|
|
185 13F-3 -0.00151 -0.00036 0.00567 -0.00049 0.00072
|
|
186 14F 0 0.01141 0.01141 -0.04155 -0.04137 0.06467
|
|
187 14F+1 0.02545 0.07875 0.06478 -0.06522 0.01399
|
|
188 14F-1 0.07875 0.02545 0.06478 -0.06522 0.02533
|
|
189 14F+2 0.09078 -0.09078 0.00000 0.00000 0.03240
|
|
190 14F-2 -0.00335 -0.00335 0.00335 0.10245 -0.10245
|
|
191 14F+3 -0.03285 0.04657 0.06461 0.03129 -0.07097
|
|
192 14F-3 -0.04657 0.03285 -0.06461 -0.03129 0.03270
|
|
193 15G 0 -0.00287 -0.00287 0.00018 0.00442 -0.00237
|
|
194 15G+1 -0.00225 -0.00117 -0.00472 -0.00008 0.00221
|
|
195 15G-1 -0.00117 -0.00225 -0.00472 -0.00008 0.00186
|
|
196 15G+2 -0.00240 0.00240 0.00000 0.00000 -0.00183
|
|
197 15G-2 0.00350 0.00350 0.00330 -0.00624 0.00275
|
|
198 15G+3 0.00459 -0.00308 -0.00196 -0.00290 0.00584
|
|
199 15G-3 0.00308 -0.00459 0.00196 0.00290 -0.00223
|
|
200 15G+4 -0.00061 -0.00061 0.00379 0.00096 -0.00339
|
|
201 15G-4 -0.00373 0.00373 0.00000 0.00000 -0.00095
|
|
202 4 H 1S 0.00144 -0.00144 -0.00144 -0.00224 -0.00224
|
|
203 2S 0.01759 -0.01759 -0.01759 -0.35947 -0.35947
|
|
204 3S 2.08698 -2.08698 -2.08698 3.82138 3.82138
|
|
205 4S -2.81939 2.81939 2.81939 14.58462 14.58462
|
|
206 5S 0.07555 -0.07555 -0.07555 -1.62152 -1.62152
|
|
207 6PX -0.00142 -0.00567 -0.00567 -0.00619 -0.00619
|
|
208 6PY -0.00567 -0.00142 0.00567 0.00619 0.00070
|
|
209 6PZ -0.00567 0.00567 -0.00142 0.00070 0.00619
|
|
210 7PX 0.01765 0.03749 0.03749 0.05874 0.05874
|
|
211 7PY 0.03749 0.01765 -0.03749 -0.05874 -0.03685
|
|
212 7PZ 0.03749 -0.03749 0.01765 -0.03685 -0.05874
|
|
213 8PX -0.63370 0.06795 0.06795 -1.08316 -1.08316
|
|
214 8PY 0.06795 -0.63370 -0.06795 1.08316 1.09206
|
|
215 8PZ 0.06795 -0.06795 -0.63370 1.09206 1.08316
|
|
216 9PX -1.05851 -1.81618 -1.81618 -3.30960 -3.30960
|
|
217 9PY -1.81618 -1.05851 1.81618 3.30960 4.44040
|
|
218 9PZ -1.81618 1.81618 -1.05851 4.44040 3.30960
|
|
219 10D 0 0.00256 -0.00256 0.00513 -0.00095 0.00047
|
|
220 10D+1 0.00417 -0.00164 -0.00417 0.00739 0.00683
|
|
221 10D-1 -0.00164 0.00417 0.00417 -0.00739 -0.00739
|
|
222 10D+2 -0.00444 -0.00444 0.00000 0.00000 0.00082
|
|
223 10D-2 0.00417 -0.00417 -0.00164 0.00683 0.00739
|
|
224 11D 0 -0.01930 0.01930 -0.03860 0.00709 -0.00355
|
|
225 11D+1 -0.05040 0.03025 0.05040 -0.08093 -0.07802
|
|
226 11D-1 0.03025 -0.05040 -0.05040 0.08093 0.08093
|
|
227 11D+2 0.03343 0.03343 0.00000 0.00000 -0.00614
|
|
228 11D-2 -0.05040 0.05040 0.03025 -0.07802 -0.08093
|
|
229 12D 0 -0.23321 0.23321 -0.46642 0.17237 -0.08618
|
|
230 12D+1 -0.07805 -0.54700 0.07805 -0.74045 -0.56649
|
|
231 12D-1 -0.54700 -0.07805 -0.07805 0.74045 0.74045
|
|
232 12D+2 0.40393 0.40393 0.00000 0.00000 -0.14927
|
|
233 12D-2 -0.07805 0.07805 -0.54700 -0.56649 -0.74045
|
|
234 13F 0 -0.00454 0.00454 0.00045 -0.00092 0.00031
|
|
235 13F+1 -0.00028 0.00546 0.00009 0.00115 -0.00077
|
|
236 13F-1 0.00546 -0.00028 -0.00009 -0.00115 0.00056
|
|
237 13F+2 -0.00339 -0.00339 0.00000 0.00000 0.00121
|
|
238 13F-2 -0.00032 0.00032 0.00032 -0.00215 -0.00215
|
|
239 13F+3 0.00036 -0.00151 -0.00567 0.00049 -0.00099
|
|
240 13F-3 0.00151 -0.00036 -0.00567 0.00049 0.00072
|
|
241 14F 0 0.01141 -0.01141 -0.04155 -0.04137 -0.06467
|
|
242 14F+1 0.02545 -0.07875 0.06478 -0.06522 -0.01399
|
|
243 14F-1 -0.07875 0.02545 -0.06478 0.06522 0.02533
|
|
244 14F+2 0.09078 0.09078 0.00000 0.00000 -0.03240
|
|
245 14F-2 0.00335 -0.00335 -0.00335 -0.10245 -0.10245
|
|
246 14F+3 -0.03285 -0.04657 0.06461 0.03129 0.07097
|
|
247 14F-3 0.04657 0.03285 0.06461 0.03129 0.03270
|
|
248 15G 0 0.00287 -0.00287 -0.00018 -0.00442 -0.00237
|
|
249 15G+1 0.00225 -0.00117 0.00472 0.00008 0.00221
|
|
250 15G-1 -0.00117 0.00225 -0.00472 -0.00008 -0.00186
|
|
251 15G+2 0.00240 0.00240 0.00000 0.00000 -0.00183
|
|
252 15G-2 0.00350 -0.00350 0.00330 -0.00624 -0.00275
|
|
253 15G+3 -0.00459 -0.00308 0.00196 0.00290 0.00584
|
|
254 15G-3 0.00308 0.00459 0.00196 0.00290 0.00223
|
|
255 15G+4 0.00061 -0.00061 -0.00379 -0.00096 -0.00339
|
|
256 15G-4 -0.00373 -0.00373 0.00000 0.00000 0.00095
|
|
257 5 H 1S -0.00144 0.00144 -0.00144 -0.00224 0.00224
|
|
258 2S -0.01759 0.01759 -0.01759 -0.35947 0.35947
|
|
259 3S -2.08698 2.08698 -2.08698 3.82138 -3.82138
|
|
260 4S 2.81939 -2.81939 2.81939 14.58462 -14.58462
|
|
261 5S -0.07555 0.07555 -0.07555 -1.62152 1.62152
|
|
262 6PX -0.00142 -0.00567 0.00567 0.00619 -0.00619
|
|
263 6PY -0.00567 -0.00142 -0.00567 -0.00619 0.00070
|
|
264 6PZ 0.00567 -0.00567 -0.00142 0.00070 -0.00619
|
|
265 7PX 0.01765 0.03749 -0.03749 -0.05874 0.05874
|
|
266 7PY 0.03749 0.01765 0.03749 0.05874 -0.03685
|
|
267 7PZ -0.03749 0.03749 0.01765 -0.03685 0.05874
|
|
268 8PX -0.63370 0.06795 -0.06795 1.08316 -1.08316
|
|
269 8PY 0.06795 -0.63370 0.06795 -1.08316 1.09206
|
|
270 8PZ -0.06795 0.06795 -0.63370 1.09206 -1.08316
|
|
271 9PX -1.05851 -1.81618 1.81618 3.30960 -3.30960
|
|
272 9PY -1.81618 -1.05851 -1.81618 -3.30960 4.44040
|
|
273 9PZ 1.81618 -1.81618 -1.05851 4.44040 -3.30960
|
|
274 10D 0 -0.00256 0.00256 0.00513 -0.00095 -0.00047
|
|
275 10D+1 0.00417 -0.00164 0.00417 -0.00739 0.00683
|
|
276 10D-1 -0.00164 0.00417 -0.00417 0.00739 -0.00739
|
|
277 10D+2 0.00444 0.00444 0.00000 0.00000 -0.00082
|
|
278 10D-2 -0.00417 0.00417 -0.00164 0.00683 -0.00739
|
|
279 11D 0 0.01930 -0.01930 -0.03860 0.00709 0.00355
|
|
280 11D+1 -0.05040 0.03025 -0.05040 0.08093 -0.07802
|
|
281 11D-1 0.03025 -0.05040 0.05040 -0.08093 0.08093
|
|
282 11D+2 -0.03343 -0.03343 0.00000 0.00000 0.00614
|
|
283 11D-2 0.05040 -0.05040 0.03025 -0.07802 0.08093
|
|
284 12D 0 0.23321 -0.23321 -0.46642 0.17237 0.08618
|
|
285 12D+1 -0.07805 -0.54700 -0.07805 0.74045 -0.56649
|
|
286 12D-1 -0.54700 -0.07805 0.07805 -0.74045 0.74045
|
|
287 12D+2 -0.40393 -0.40393 0.00000 0.00000 0.14927
|
|
288 12D-2 0.07805 -0.07805 -0.54700 -0.56649 0.74045
|
|
289 13F 0 0.00454 -0.00454 0.00045 -0.00092 -0.00031
|
|
290 13F+1 -0.00028 0.00546 -0.00009 -0.00115 -0.00077
|
|
291 13F-1 0.00546 -0.00028 0.00009 0.00115 0.00056
|
|
292 13F+2 0.00339 0.00339 0.00000 0.00000 -0.00121
|
|
293 13F-2 0.00032 -0.00032 0.00032 -0.00215 0.00215
|
|
294 13F+3 0.00036 -0.00151 0.00567 -0.00049 -0.00099
|
|
295 13F-3 0.00151 -0.00036 0.00567 -0.00049 0.00072
|
|
296 14F 0 -0.01141 0.01141 -0.04155 -0.04137 0.06467
|
|
297 14F+1 0.02545 -0.07875 -0.06478 0.06522 -0.01399
|
|
298 14F-1 -0.07875 0.02545 0.06478 -0.06522 0.02533
|
|
299 14F+2 -0.09078 -0.09078 0.00000 0.00000 0.03240
|
|
300 14F-2 -0.00335 0.00335 -0.00335 -0.10245 0.10245
|
|
301 14F+3 -0.03285 -0.04657 -0.06461 -0.03129 0.07097
|
|
302 14F-3 0.04657 0.03285 -0.06461 -0.03129 0.03270
|
|
303 15G 0 -0.00287 0.00287 -0.00018 -0.00442 0.00237
|
|
304 15G+1 0.00225 -0.00117 -0.00472 -0.00008 0.00221
|
|
305 15G-1 -0.00117 0.00225 0.00472 0.00008 -0.00186
|
|
306 15G+2 -0.00240 -0.00240 0.00000 0.00000 0.00183
|
|
307 15G-2 -0.00350 0.00350 0.00330 -0.00624 0.00275
|
|
308 15G+3 -0.00459 -0.00308 -0.00196 -0.00290 0.00584
|
|
309 15G-3 0.00308 0.00459 -0.00196 -0.00290 0.00223
|
|
310 15G+4 -0.00061 0.00061 -0.00379 -0.00096 0.00339
|
|
311 15G-4 0.00373 0.00373 0.00000 0.00000 -0.00095
|
|
31 32 33 34 35
|
|
(T2)--V (A1)--V (E)--V (E)--V (T2)--V
|
|
Eigenvalues -- 0.93091 0.96966 0.97215 0.97215 1.06280
|
|
1 1 C 1S 0.00000 -0.05673 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.00963 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.57264 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -2.26262 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 40.47802 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 27.60537 0.00000 0.00000 0.00000
|
|
7 7PX -0.04781 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 -0.10964
|
|
10 8PX -0.45304 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 -0.66099
|
|
13 9PX 7.46895 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 1.03816
|
|
16 10PX 15.72351 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 16.65865
|
|
19 11PX -0.97908 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 -1.56584
|
|
22 12D 0 0.00000 0.00000 0.00374 -0.00034 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 -0.03165 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00034 0.00374 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.02011
|
|
27 13D 0 0.00000 0.00000 -0.08806 0.00794 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.12853 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 -0.00794 -0.08806 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 -0.17095
|
|
32 14D 0 0.00000 0.00000 2.92754 -0.26391 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 4.38728 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.26391 2.92754 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.80469
|
|
37 15D 0 0.00000 0.00000 9.34642 -0.84257 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 4.59406 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.84257 9.34642 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 2.55691
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.01280
|
|
43 16F+1 -0.01925 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 -0.03250 0.00000 0.00000 0.00000
|
|
47 16F+3 0.02486 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 -0.03349
|
|
50 17F+1 0.32518 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 0.78272 0.00000 0.00000 0.00000
|
|
54 17F+3 -0.41981 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 -0.07382
|
|
57 18F+1 0.51139 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 1.40750 0.00000 0.00000 0.00000
|
|
61 18F+3 -0.66021 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 -0.02110 -0.01009 0.00091 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 -0.00824 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00141 0.01563 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 -0.01501
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.02181 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 -0.01783 0.01193 -0.00108 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 -0.16483 -0.07226 0.00651 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 -0.05073 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.01009 0.11194 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.42213
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.13421 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 -0.13931 0.08550 -0.00771 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 -0.02848
|
|
82 21H+1 -0.01167 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 0.06342 -0.00572 0.00000
|
|
86 21H+3 -0.02396 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 -0.02987
|
|
89 21H-4 0.00000 0.00000 0.00572 0.06342 0.00000
|
|
90 21H+5 -0.00056 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 2 H 1S 0.00224 0.00513 0.00000 0.00000 0.01665
|
|
93 2S 0.35947 0.32158 0.00000 0.00000 -0.02712
|
|
94 3S -3.82138 -3.66533 0.00000 0.00000 -1.61596
|
|
95 4S -14.58462 -14.10941 0.00000 0.00000 -8.10101
|
|
96 5S 1.62152 -1.25739 0.00000 0.00000 1.99415
|
|
97 6PX 0.00070 0.00349 0.00182 -0.00392 -0.00013
|
|
98 6PY 0.00619 0.00349 0.00249 0.00353 -0.00013
|
|
99 6PZ 0.00619 0.00349 -0.00430 0.00039 -0.00689
|
|
100 7PX -0.03685 -0.04771 -0.01814 0.03916 0.01624
|
|
101 7PY -0.05874 -0.04771 -0.02485 -0.03529 0.01624
|
|
102 7PZ -0.05874 -0.04771 0.04298 -0.00387 0.05864
|
|
103 8PX 1.09206 0.94903 0.14648 -0.31630 0.41383
|
|
104 8PY 1.08316 0.94903 0.20068 0.28500 0.41383
|
|
105 8PZ 1.08316 0.94903 -0.34716 0.03130 0.03662
|
|
106 9PX 4.44040 3.30358 1.69932 -3.66945 1.54380
|
|
107 9PY 3.30960 3.30358 2.32818 3.30638 1.54380
|
|
108 9PZ 3.30960 3.30358 -4.02750 0.36308 -0.27598
|
|
109 10D 0 -0.00047 0.00000 -0.00141 0.00013 0.00155
|
|
110 10D+1 0.00739 0.00699 0.00138 0.00197 -0.00024
|
|
111 10D-1 0.00683 0.00699 0.00101 -0.00218 -0.00024
|
|
112 10D+2 0.00082 0.00000 -0.00013 -0.00141 0.00000
|
|
113 10D-2 0.00739 0.00699 -0.00239 0.00022 -0.00456
|
|
114 11D 0 0.00355 0.00000 0.01852 -0.00167 0.01028
|
|
115 11D+1 -0.08093 -0.08349 -0.00910 -0.01292 -0.03359
|
|
116 11D-1 -0.07802 -0.08349 -0.00664 0.01434 -0.03359
|
|
117 11D+2 -0.00614 0.00000 0.00167 0.01852 0.00000
|
|
118 11D-2 -0.08093 -0.08349 0.01574 -0.00142 -0.02423
|
|
119 12D 0 0.08618 0.00000 0.79857 -0.07199 0.39184
|
|
120 12D+1 -0.74045 -0.51014 0.40608 0.57670 0.20360
|
|
121 12D-1 -0.56649 -0.51014 0.29640 -0.64003 0.20360
|
|
122 12D+2 -0.14927 0.00000 0.07199 0.79857 0.00000
|
|
123 12D-2 -0.74045 -0.51014 -0.70248 0.06333 -0.23574
|
|
124 13F 0 0.00031 -0.00333 -0.00154 0.00014 -0.00416
|
|
125 13F+1 0.00056 0.00204 0.00512 0.00341 0.00281
|
|
126 13F-1 0.00077 0.00204 0.00442 -0.00427 0.00281
|
|
127 13F+2 -0.00121 0.00000 0.00069 0.00766 0.00000
|
|
128 13F-2 0.00215 0.00592 0.00000 0.00000 0.00654
|
|
129 13F+3 -0.00072 -0.00263 0.00479 0.00087 -0.00168
|
|
130 13F-3 -0.00099 0.00263 -0.00455 0.00171 0.00168
|
|
131 14F 0 -0.06467 -0.04274 -0.02766 0.00249 0.00534
|
|
132 14F+1 0.02533 0.02617 -0.12626 -0.03973 -0.05887
|
|
133 14F-1 0.01399 0.02617 -0.11712 0.06167 -0.05887
|
|
134 14F+2 0.03240 0.00000 -0.01491 -0.16537 0.00000
|
|
135 14F-2 0.10245 0.08676 0.00000 0.00000 -0.04768
|
|
136 14F+3 -0.03270 -0.03379 -0.08304 -0.06265 -0.01140
|
|
137 14F-3 0.07097 0.03379 0.07049 -0.07650 0.01140
|
|
138 15G 0 0.00237 0.00370 -0.00457 0.00041 -0.00267
|
|
139 15G+1 0.00186 0.00166 0.00479 -0.00023 0.00064
|
|
140 15G-1 0.00221 0.00166 0.00475 -0.00063 0.00064
|
|
141 15G+2 -0.00183 0.00000 0.00064 0.00708 0.00000
|
|
142 15G-2 -0.00275 -0.00470 0.00723 -0.00065 0.00423
|
|
143 15G+3 0.00223 0.00440 0.00266 0.00644 -0.00162
|
|
144 15G-3 -0.00584 -0.00440 -0.00147 0.00681 0.00162
|
|
145 15G+4 0.00339 0.00313 0.00541 -0.00049 0.00209
|
|
146 15G-4 -0.00095 0.00000 0.00039 0.00431 0.00000
|
|
147 3 H 1S -0.00224 0.00513 0.00000 0.00000 0.01665
|
|
148 2S -0.35947 0.32158 0.00000 0.00000 -0.02712
|
|
149 3S 3.82138 -3.66533 0.00000 0.00000 -1.61596
|
|
150 4S 14.58462 -14.10941 0.00000 0.00000 -8.10101
|
|
151 5S -1.62152 -1.25739 0.00000 0.00000 1.99415
|
|
152 6PX 0.00070 -0.00349 -0.00182 0.00392 0.00013
|
|
153 6PY 0.00619 -0.00349 -0.00249 -0.00353 0.00013
|
|
154 6PZ -0.00619 0.00349 -0.00430 0.00039 -0.00689
|
|
155 7PX -0.03685 0.04771 0.01814 -0.03916 -0.01624
|
|
156 7PY -0.05874 0.04771 0.02485 0.03529 -0.01624
|
|
157 7PZ 0.05874 -0.04771 0.04298 -0.00387 0.05864
|
|
158 8PX 1.09206 -0.94903 -0.14648 0.31630 -0.41383
|
|
159 8PY 1.08316 -0.94903 -0.20068 -0.28500 -0.41383
|
|
160 8PZ -1.08316 0.94903 -0.34716 0.03130 0.03662
|
|
161 9PX 4.44040 -3.30358 -1.69932 3.66945 -1.54380
|
|
162 9PY 3.30960 -3.30358 -2.32818 -3.30638 -1.54380
|
|
163 9PZ -3.30960 3.30358 -4.02750 0.36308 -0.27598
|
|
164 10D 0 0.00047 0.00000 -0.00141 0.00013 0.00155
|
|
165 10D+1 0.00739 -0.00699 -0.00138 -0.00197 0.00024
|
|
166 10D-1 0.00683 -0.00699 -0.00101 0.00218 0.00024
|
|
167 10D+2 -0.00082 0.00000 -0.00013 -0.00141 0.00000
|
|
168 10D-2 -0.00739 0.00699 -0.00239 0.00022 -0.00456
|
|
169 11D 0 -0.00355 0.00000 0.01852 -0.00167 0.01028
|
|
170 11D+1 -0.08093 0.08349 0.00910 0.01292 0.03359
|
|
171 11D-1 -0.07802 0.08349 0.00664 -0.01434 0.03359
|
|
172 11D+2 0.00614 0.00000 0.00167 0.01852 0.00000
|
|
173 11D-2 0.08093 -0.08349 0.01574 -0.00142 -0.02423
|
|
174 12D 0 -0.08618 0.00000 0.79857 -0.07199 0.39184
|
|
175 12D+1 -0.74045 0.51014 -0.40608 -0.57670 -0.20360
|
|
176 12D-1 -0.56649 0.51014 -0.29640 0.64003 -0.20360
|
|
177 12D+2 0.14927 0.00000 0.07199 0.79857 0.00000
|
|
178 12D-2 0.74045 -0.51014 -0.70248 0.06333 -0.23574
|
|
179 13F 0 -0.00031 -0.00333 -0.00154 0.00014 -0.00416
|
|
180 13F+1 0.00056 -0.00204 -0.00512 -0.00341 -0.00281
|
|
181 13F-1 0.00077 -0.00204 -0.00442 0.00427 -0.00281
|
|
182 13F+2 0.00121 0.00000 0.00069 0.00766 0.00000
|
|
183 13F-2 -0.00215 0.00592 0.00000 0.00000 0.00654
|
|
184 13F+3 -0.00072 0.00263 -0.00479 -0.00087 0.00168
|
|
185 13F-3 -0.00099 -0.00263 0.00455 -0.00171 -0.00168
|
|
186 14F 0 0.06467 -0.04274 -0.02766 0.00249 0.00534
|
|
187 14F+1 0.02533 -0.02617 0.12626 0.03973 0.05887
|
|
188 14F-1 0.01399 -0.02617 0.11712 -0.06167 0.05887
|
|
189 14F+2 -0.03240 0.00000 -0.01491 -0.16537 0.00000
|
|
190 14F-2 -0.10245 0.08676 0.00000 0.00000 -0.04768
|
|
191 14F+3 -0.03270 0.03379 0.08304 0.06265 0.01140
|
|
192 14F-3 0.07097 -0.03379 -0.07049 0.07650 -0.01140
|
|
193 15G 0 -0.00237 0.00370 -0.00457 0.00041 -0.00267
|
|
194 15G+1 0.00186 -0.00166 -0.00479 0.00023 -0.00064
|
|
195 15G-1 0.00221 -0.00166 -0.00475 0.00063 -0.00064
|
|
196 15G+2 0.00183 0.00000 0.00064 0.00708 0.00000
|
|
197 15G-2 0.00275 -0.00470 0.00723 -0.00065 0.00423
|
|
198 15G+3 0.00223 -0.00440 -0.00266 -0.00644 0.00162
|
|
199 15G-3 -0.00584 0.00440 0.00147 -0.00681 -0.00162
|
|
200 15G+4 -0.00339 0.00313 0.00541 -0.00049 0.00209
|
|
201 15G-4 0.00095 0.00000 0.00039 0.00431 0.00000
|
|
202 4 H 1S 0.00224 0.00513 0.00000 0.00000 -0.01665
|
|
203 2S 0.35947 0.32158 0.00000 0.00000 0.02712
|
|
204 3S -3.82138 -3.66533 0.00000 0.00000 1.61596
|
|
205 4S -14.58462 -14.10941 0.00000 0.00000 8.10101
|
|
206 5S 1.62152 -1.25739 0.00000 0.00000 -1.99415
|
|
207 6PX 0.00070 0.00349 0.00182 -0.00392 0.00013
|
|
208 6PY -0.00619 -0.00349 -0.00249 -0.00353 -0.00013
|
|
209 6PZ -0.00619 -0.00349 0.00430 -0.00039 -0.00689
|
|
210 7PX -0.03685 -0.04771 -0.01814 0.03916 -0.01624
|
|
211 7PY 0.05874 0.04771 0.02485 0.03529 0.01624
|
|
212 7PZ 0.05874 0.04771 -0.04298 0.00387 0.05864
|
|
213 8PX 1.09206 0.94903 0.14648 -0.31630 -0.41383
|
|
214 8PY -1.08316 -0.94903 -0.20068 -0.28500 0.41383
|
|
215 8PZ -1.08316 -0.94903 0.34716 -0.03130 0.03662
|
|
216 9PX 4.44040 3.30358 1.69932 -3.66945 -1.54380
|
|
217 9PY -3.30960 -3.30358 -2.32818 -3.30638 1.54380
|
|
218 9PZ -3.30960 -3.30358 4.02750 -0.36308 -0.27598
|
|
219 10D 0 -0.00047 0.00000 -0.00141 0.00013 -0.00155
|
|
220 10D+1 -0.00739 -0.00699 -0.00138 -0.00197 -0.00024
|
|
221 10D-1 0.00683 0.00699 0.00101 -0.00218 0.00024
|
|
222 10D+2 0.00082 0.00000 -0.00013 -0.00141 0.00000
|
|
223 10D-2 -0.00739 -0.00699 0.00239 -0.00022 -0.00456
|
|
224 11D 0 0.00355 0.00000 0.01852 -0.00167 -0.01028
|
|
225 11D+1 0.08093 0.08349 0.00910 0.01292 -0.03359
|
|
226 11D-1 -0.07802 -0.08349 -0.00664 0.01434 0.03359
|
|
227 11D+2 -0.00614 0.00000 0.00167 0.01852 0.00000
|
|
228 11D-2 0.08093 0.08349 -0.01574 0.00142 -0.02423
|
|
229 12D 0 0.08618 0.00000 0.79857 -0.07199 -0.39184
|
|
230 12D+1 0.74045 0.51014 -0.40608 -0.57670 0.20360
|
|
231 12D-1 -0.56649 -0.51014 0.29640 -0.64003 -0.20360
|
|
232 12D+2 -0.14927 0.00000 0.07199 0.79857 0.00000
|
|
233 12D-2 0.74045 0.51014 0.70248 -0.06333 -0.23574
|
|
234 13F 0 -0.00031 0.00333 0.00154 -0.00014 -0.00416
|
|
235 13F+1 0.00056 0.00204 0.00512 0.00341 -0.00281
|
|
236 13F-1 -0.00077 -0.00204 -0.00442 0.00427 0.00281
|
|
237 13F+2 0.00121 0.00000 -0.00069 -0.00766 0.00000
|
|
238 13F-2 0.00215 0.00592 0.00000 0.00000 -0.00654
|
|
239 13F+3 -0.00072 -0.00263 0.00479 0.00087 0.00168
|
|
240 13F-3 0.00099 -0.00263 0.00455 -0.00171 0.00168
|
|
241 14F 0 0.06467 0.04274 0.02766 -0.00249 0.00534
|
|
242 14F+1 0.02533 0.02617 -0.12626 -0.03973 0.05887
|
|
243 14F-1 -0.01399 -0.02617 0.11712 -0.06167 -0.05887
|
|
244 14F+2 -0.03240 0.00000 0.01491 0.16537 0.00000
|
|
245 14F-2 0.10245 0.08676 0.00000 0.00000 0.04768
|
|
246 14F+3 -0.03270 -0.03379 -0.08304 -0.06265 0.01140
|
|
247 14F-3 -0.07097 -0.03379 -0.07049 0.07650 0.01140
|
|
248 15G 0 0.00237 0.00370 -0.00457 0.00041 0.00267
|
|
249 15G+1 -0.00186 -0.00166 -0.00479 0.00023 0.00064
|
|
250 15G-1 0.00221 0.00166 0.00475 -0.00063 -0.00064
|
|
251 15G+2 -0.00183 0.00000 0.00064 0.00708 0.00000
|
|
252 15G-2 0.00275 0.00470 -0.00723 0.00065 0.00423
|
|
253 15G+3 -0.00223 -0.00440 -0.00266 -0.00644 -0.00162
|
|
254 15G-3 -0.00584 -0.00440 -0.00147 0.00681 -0.00162
|
|
255 15G+4 0.00339 0.00313 0.00541 -0.00049 -0.00209
|
|
256 15G-4 0.00095 0.00000 -0.00039 -0.00431 0.00000
|
|
257 5 H 1S -0.00224 0.00513 0.00000 0.00000 -0.01665
|
|
258 2S -0.35947 0.32158 0.00000 0.00000 0.02712
|
|
259 3S 3.82138 -3.66533 0.00000 0.00000 1.61596
|
|
260 4S 14.58462 -14.10941 0.00000 0.00000 8.10101
|
|
261 5S -1.62152 -1.25739 0.00000 0.00000 -1.99415
|
|
262 6PX 0.00070 -0.00349 -0.00182 0.00392 -0.00013
|
|
263 6PY -0.00619 0.00349 0.00249 0.00353 0.00013
|
|
264 6PZ 0.00619 -0.00349 0.00430 -0.00039 -0.00689
|
|
265 7PX -0.03685 0.04771 0.01814 -0.03916 0.01624
|
|
266 7PY 0.05874 -0.04771 -0.02485 -0.03529 -0.01624
|
|
267 7PZ -0.05874 0.04771 -0.04298 0.00387 0.05864
|
|
268 8PX 1.09206 -0.94903 -0.14648 0.31630 0.41383
|
|
269 8PY -1.08316 0.94903 0.20068 0.28500 -0.41383
|
|
270 8PZ 1.08316 -0.94903 0.34716 -0.03130 0.03662
|
|
271 9PX 4.44040 -3.30358 -1.69932 3.66945 1.54380
|
|
272 9PY -3.30960 3.30358 2.32818 3.30638 -1.54380
|
|
273 9PZ 3.30960 -3.30358 4.02750 -0.36308 -0.27598
|
|
274 10D 0 0.00047 0.00000 -0.00141 0.00013 -0.00155
|
|
275 10D+1 -0.00739 0.00699 0.00138 0.00197 0.00024
|
|
276 10D-1 0.00683 -0.00699 -0.00101 0.00218 -0.00024
|
|
277 10D+2 -0.00082 0.00000 -0.00013 -0.00141 0.00000
|
|
278 10D-2 0.00739 -0.00699 0.00239 -0.00022 -0.00456
|
|
279 11D 0 -0.00355 0.00000 0.01852 -0.00167 -0.01028
|
|
280 11D+1 0.08093 -0.08349 -0.00910 -0.01292 0.03359
|
|
281 11D-1 -0.07802 0.08349 0.00664 -0.01434 -0.03359
|
|
282 11D+2 0.00614 0.00000 0.00167 0.01852 0.00000
|
|
283 11D-2 -0.08093 0.08349 -0.01574 0.00142 -0.02423
|
|
284 12D 0 -0.08618 0.00000 0.79857 -0.07199 -0.39184
|
|
285 12D+1 0.74045 -0.51014 0.40608 0.57670 -0.20360
|
|
286 12D-1 -0.56649 0.51014 -0.29640 0.64003 0.20360
|
|
287 12D+2 0.14927 0.00000 0.07199 0.79857 0.00000
|
|
288 12D-2 -0.74045 0.51014 0.70248 -0.06333 -0.23574
|
|
289 13F 0 0.00031 0.00333 0.00154 -0.00014 -0.00416
|
|
290 13F+1 0.00056 -0.00204 -0.00512 -0.00341 0.00281
|
|
291 13F-1 -0.00077 0.00204 0.00442 -0.00427 -0.00281
|
|
292 13F+2 -0.00121 0.00000 -0.00069 -0.00766 0.00000
|
|
293 13F-2 -0.00215 0.00592 0.00000 0.00000 -0.00654
|
|
294 13F+3 -0.00072 0.00263 -0.00479 -0.00087 -0.00168
|
|
295 13F-3 0.00099 0.00263 -0.00455 0.00171 -0.00168
|
|
296 14F 0 -0.06467 0.04274 0.02766 -0.00249 0.00534
|
|
297 14F+1 0.02533 -0.02617 0.12626 0.03973 -0.05887
|
|
298 14F-1 -0.01399 0.02617 -0.11712 0.06167 0.05887
|
|
299 14F+2 0.03240 0.00000 0.01491 0.16537 0.00000
|
|
300 14F-2 -0.10245 0.08676 0.00000 0.00000 0.04768
|
|
301 14F+3 -0.03270 0.03379 0.08304 0.06265 -0.01140
|
|
302 14F-3 -0.07097 0.03379 0.07049 -0.07650 -0.01140
|
|
303 15G 0 -0.00237 0.00370 -0.00457 0.00041 0.00267
|
|
304 15G+1 -0.00186 0.00166 0.00479 -0.00023 -0.00064
|
|
305 15G-1 0.00221 -0.00166 -0.00475 0.00063 0.00064
|
|
306 15G+2 0.00183 0.00000 0.00064 0.00708 0.00000
|
|
307 15G-2 -0.00275 0.00470 -0.00723 0.00065 0.00423
|
|
308 15G+3 -0.00223 0.00440 0.00266 0.00644 0.00162
|
|
309 15G-3 -0.00584 0.00440 0.00147 -0.00681 0.00162
|
|
310 15G+4 -0.00339 0.00313 0.00541 -0.00049 -0.00209
|
|
311 15G-4 -0.00095 0.00000 -0.00039 -0.00431 0.00000
|
|
36 37 38 39 40
|
|
(T2)--V (T2)--V (A1)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 1.06280 1.06280 1.15631 1.29202 1.29202
|
|
1 1 C 1S 0.00000 0.00000 -0.08093 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.10766 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.22081 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.87096 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 4.15281 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 1.92768 0.00000 0.00000
|
|
7 7PX 0.00000 -0.10964 0.00000 0.00000 0.00000
|
|
8 7PY -0.10964 0.00000 0.00000 0.00000 0.04845
|
|
9 7PZ 0.00000 0.00000 0.00000 0.04845 0.00000
|
|
10 8PX 0.00000 -0.66099 0.00000 0.00000 0.00000
|
|
11 8PY -0.66099 0.00000 0.00000 0.00000 -0.75196
|
|
12 8PZ 0.00000 0.00000 0.00000 -0.75196 0.00000
|
|
13 9PX 0.00000 1.03816 0.00000 0.00000 0.00000
|
|
14 9PY 1.03816 0.00000 0.00000 0.00000 7.46932
|
|
15 9PZ 0.00000 0.00000 0.00000 7.46932 0.00000
|
|
16 10PX 0.00000 16.65865 0.00000 0.00000 0.00000
|
|
17 10PY 16.65865 0.00000 0.00000 0.00000 29.05974
|
|
18 10PZ 0.00000 0.00000 0.00000 29.05974 0.00000
|
|
19 11PX 0.00000 -1.56584 0.00000 0.00000 0.00000
|
|
20 11PY -1.56584 0.00000 0.00000 0.00000 1.31506
|
|
21 11PZ 0.00000 0.00000 0.00000 1.31506 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.02011 0.00000 0.00000 0.00000 -0.03600
|
|
24 12D-1 0.00000 0.02011 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 -0.03600 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 -0.17095 0.00000 0.00000 0.00000 -0.01228
|
|
29 13D-1 0.00000 -0.17095 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 -0.01228 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.80469 0.00000 0.00000 0.00000 3.55319
|
|
34 14D-1 0.00000 0.80469 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 3.55319 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 2.55691 0.00000 0.00000 0.00000 8.20219
|
|
39 15D-1 0.00000 2.55691 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 8.20219 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.03085 0.00000
|
|
43 16F+1 0.00000 -0.00784 0.00000 0.00000 0.00000
|
|
44 16F-1 -0.00784 0.00000 0.00000 0.00000 -0.01889
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 -0.00038 0.00000 0.00000
|
|
47 16F+3 0.00000 0.01012 0.00000 0.00000 0.00000
|
|
48 16F-3 -0.01012 0.00000 0.00000 0.00000 -0.02439
|
|
49 17F 0 0.00000 0.00000 0.00000 -0.40855 0.00000
|
|
50 17F+1 0.00000 0.02051 0.00000 0.00000 0.00000
|
|
51 17F-1 0.02051 0.00000 0.00000 0.00000 0.25018
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.06888 0.00000 0.00000
|
|
54 17F+3 0.00000 -0.02647 0.00000 0.00000 0.00000
|
|
55 17F-3 0.02647 0.00000 0.00000 0.00000 0.32299
|
|
56 18F 0 0.00000 0.00000 0.00000 -1.20781 0.00000
|
|
57 18F+1 0.00000 0.04521 0.00000 0.00000 0.00000
|
|
58 18F-1 0.04521 0.00000 0.00000 0.00000 0.73963
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 -0.19302 0.00000 0.00000
|
|
61 18F+3 0.00000 -0.05836 0.00000 0.00000 0.00000
|
|
62 18F-3 0.05836 0.00000 0.00000 0.00000 0.95486
|
|
63 19G 0 0.00000 0.00000 -0.00574 0.00000 0.00000
|
|
64 19G+1 0.00531 0.00000 0.00000 0.00000 -0.01146
|
|
65 19G-1 0.00000 0.00531 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 0.03242 0.00000
|
|
68 19G+3 0.01404 0.00000 0.00000 0.00000 -0.03033
|
|
69 19G-3 0.00000 -0.01404 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 -0.00485 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 -0.01167 0.00000 0.00000
|
|
73 20G+1 -0.14924 0.00000 0.00000 0.00000 -0.17235
|
|
74 20G-1 0.00000 -0.14924 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 0.48747 0.00000
|
|
77 20G+3 -0.39486 0.00000 0.00000 0.00000 -0.45599
|
|
78 20G-3 0.00000 0.39486 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 -0.00986 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 -0.03236 0.00000
|
|
82 21H+1 0.00000 -0.03090 0.00000 0.00000 0.00000
|
|
83 21H-1 -0.03090 0.00000 0.00000 0.00000 -0.04179
|
|
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 -0.00887 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00887 0.00000 0.00000 0.00000 0.01936
|
|
88 21H+4 0.00000 0.00000 0.00000 -0.04561 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 -0.02588 0.00000 0.00000 0.00000
|
|
91 21H-5 -0.02588 0.00000 0.00000 0.00000 -0.03172
|
|
92 2 H 1S 0.01665 0.01665 -0.04791 -0.03234 -0.03234
|
|
93 2S -0.02712 -0.02712 0.09237 0.29869 0.29869
|
|
94 3S -1.61596 -1.61596 -1.19082 -6.12499 -6.12499
|
|
95 4S -8.10101 -8.10101 -0.10119 -18.72948 -18.72948
|
|
96 5S 1.99415 1.99415 -0.52719 0.55876 0.55876
|
|
97 6PX -0.00013 -0.00689 -0.00923 -0.01177 -0.01177
|
|
98 6PY -0.00689 -0.00013 -0.00923 -0.01177 -0.00045
|
|
99 6PZ -0.00013 -0.00013 -0.00923 -0.00045 -0.01177
|
|
100 7PX 0.01624 0.05864 0.03493 0.04051 0.04051
|
|
101 7PY 0.05864 0.01624 0.03493 0.04051 -0.00524
|
|
102 7PZ 0.01624 0.01624 0.03493 -0.00524 0.04051
|
|
103 8PX 0.41383 0.03662 -0.09538 0.96528 0.96528
|
|
104 8PY 0.03662 0.41383 -0.09538 0.96528 1.04242
|
|
105 8PZ 0.41383 0.41383 -0.09538 1.04242 0.96528
|
|
106 9PX 1.54380 -0.27598 0.64465 4.36051 4.36051
|
|
107 9PY -0.27598 1.54380 0.64465 4.36051 2.84035
|
|
108 9PZ 1.54380 1.54380 0.64465 2.84035 4.36051
|
|
109 10D 0 -0.00078 -0.00078 0.00000 -0.00603 0.00302
|
|
110 10D+1 -0.00456 -0.00024 0.00229 0.00947 0.01457
|
|
111 10D-1 -0.00024 -0.00456 0.00229 0.00947 0.00947
|
|
112 10D+2 -0.00134 0.00134 0.00000 0.00000 0.00522
|
|
113 10D-2 -0.00024 -0.00024 0.00229 0.01457 0.00947
|
|
114 11D 0 -0.00514 -0.00514 0.00000 0.03713 -0.01857
|
|
115 11D+1 -0.02423 -0.03359 -0.01422 -0.11904 -0.14838
|
|
116 11D-1 -0.03359 -0.02423 -0.01422 -0.11904 -0.11904
|
|
117 11D+2 -0.00890 0.00890 0.00000 0.00000 -0.03216
|
|
118 11D-2 -0.03359 -0.03359 -0.01422 -0.14838 -0.11904
|
|
119 12D 0 -0.19592 -0.19592 0.00000 0.17488 -0.08744
|
|
120 12D+1 -0.23574 0.20360 -0.06585 -0.28832 -0.39608
|
|
121 12D-1 0.20360 -0.23574 -0.06585 -0.28832 -0.28832
|
|
122 12D+2 -0.33934 0.33934 0.00000 0.00000 -0.15145
|
|
123 12D-2 0.20360 0.20360 -0.06585 -0.39608 -0.28832
|
|
124 13F 0 -0.00305 -0.00305 0.00037 -0.00417 -0.00596
|
|
125 13F+1 0.00092 0.00255 -0.00023 0.00608 0.00122
|
|
126 13F-1 0.00255 0.00092 -0.00023 0.00608 0.00255
|
|
127 13F+2 -0.00119 0.00119 0.00000 0.00000 -0.00307
|
|
128 13F-2 0.00654 0.00654 -0.00135 0.00736 0.00736
|
|
129 13F+3 -0.00314 -0.00329 0.00029 -0.00283 -0.00659
|
|
130 13F-3 0.00329 0.00314 -0.00029 0.00283 0.00330
|
|
131 14F 0 0.02704 0.02704 -0.01416 -0.04750 -0.00739
|
|
132 14F+1 0.02576 -0.00327 0.00867 -0.03382 0.04287
|
|
133 14F-1 -0.00327 0.02576 0.00867 -0.03382 0.02909
|
|
134 14F+2 0.05352 -0.05352 0.00000 0.00000 0.04850
|
|
135 14F-2 -0.04768 -0.04768 0.03332 0.05220 0.05220
|
|
136 14F+3 0.05415 0.00422 -0.01120 -0.03554 0.02386
|
|
137 14F-3 -0.00422 -0.05415 0.01120 0.03554 0.03755
|
|
138 15G 0 0.00055 0.00055 0.00107 0.00062 0.00219
|
|
139 15G+1 -0.00150 -0.00155 0.00070 0.00305 0.00028
|
|
140 15G-1 -0.00155 -0.00150 0.00070 0.00305 -0.00081
|
|
141 15G+2 -0.00287 0.00287 0.00000 0.00000 -0.00141
|
|
142 15G-2 0.00129 0.00129 -0.00197 -0.00078 -0.00318
|
|
143 15G+3 -0.00396 -0.00080 0.00184 0.00224 0.00073
|
|
144 15G-3 0.00080 0.00396 -0.00184 -0.00224 -0.00370
|
|
145 15G+4 -0.00171 -0.00171 0.00091 0.00265 0.00079
|
|
146 15G-4 -0.00117 0.00117 0.00000 0.00000 -0.00206
|
|
147 3 H 1S -0.01665 -0.01665 -0.04791 -0.03234 0.03234
|
|
148 2S 0.02712 0.02712 0.09237 0.29869 -0.29869
|
|
149 3S 1.61596 1.61596 -1.19082 -6.12499 6.12499
|
|
150 4S 8.10101 8.10101 -0.10119 -18.72948 18.72948
|
|
151 5S -1.99415 -1.99415 -0.52719 0.55876 -0.55876
|
|
152 6PX -0.00013 -0.00689 0.00923 0.01177 -0.01177
|
|
153 6PY -0.00689 -0.00013 0.00923 0.01177 -0.00045
|
|
154 6PZ 0.00013 0.00013 -0.00923 -0.00045 0.01177
|
|
155 7PX 0.01624 0.05864 -0.03493 -0.04051 0.04051
|
|
156 7PY 0.05864 0.01624 -0.03493 -0.04051 -0.00524
|
|
157 7PZ -0.01624 -0.01624 0.03493 -0.00524 -0.04051
|
|
158 8PX 0.41383 0.03662 0.09538 -0.96528 0.96528
|
|
159 8PY 0.03662 0.41383 0.09538 -0.96528 1.04242
|
|
160 8PZ -0.41383 -0.41383 -0.09538 1.04242 -0.96528
|
|
161 9PX 1.54380 -0.27598 -0.64465 -4.36051 4.36051
|
|
162 9PY -0.27598 1.54380 -0.64465 -4.36051 2.84035
|
|
163 9PZ -1.54380 -1.54380 0.64465 2.84035 -4.36051
|
|
164 10D 0 0.00078 0.00078 0.00000 -0.00603 -0.00302
|
|
165 10D+1 -0.00456 -0.00024 -0.00229 -0.00947 0.01457
|
|
166 10D-1 -0.00024 -0.00456 -0.00229 -0.00947 0.00947
|
|
167 10D+2 0.00134 -0.00134 0.00000 0.00000 -0.00522
|
|
168 10D-2 0.00024 0.00024 0.00229 0.01457 -0.00947
|
|
169 11D 0 0.00514 0.00514 0.00000 0.03713 0.01857
|
|
170 11D+1 -0.02423 -0.03359 0.01422 0.11904 -0.14838
|
|
171 11D-1 -0.03359 -0.02423 0.01422 0.11904 -0.11904
|
|
172 11D+2 0.00890 -0.00890 0.00000 0.00000 0.03216
|
|
173 11D-2 0.03359 0.03359 -0.01422 -0.14838 0.11904
|
|
174 12D 0 0.19592 0.19592 0.00000 0.17488 0.08744
|
|
175 12D+1 -0.23574 0.20360 0.06585 0.28832 -0.39608
|
|
176 12D-1 0.20360 -0.23574 0.06585 0.28832 -0.28832
|
|
177 12D+2 0.33934 -0.33934 0.00000 0.00000 0.15145
|
|
178 12D-2 -0.20360 -0.20360 -0.06585 -0.39608 0.28832
|
|
179 13F 0 0.00305 0.00305 0.00037 -0.00417 0.00596
|
|
180 13F+1 0.00092 0.00255 0.00023 -0.00608 0.00122
|
|
181 13F-1 0.00255 0.00092 0.00023 -0.00608 0.00255
|
|
182 13F+2 0.00119 -0.00119 0.00000 0.00000 0.00307
|
|
183 13F-2 -0.00654 -0.00654 -0.00135 0.00736 -0.00736
|
|
184 13F+3 -0.00314 -0.00329 -0.00029 0.00283 -0.00659
|
|
185 13F-3 0.00329 0.00314 0.00029 -0.00283 0.00330
|
|
186 14F 0 -0.02704 -0.02704 -0.01416 -0.04750 0.00739
|
|
187 14F+1 0.02576 -0.00327 -0.00867 0.03382 0.04287
|
|
188 14F-1 -0.00327 0.02576 -0.00867 0.03382 0.02909
|
|
189 14F+2 -0.05352 0.05352 0.00000 0.00000 -0.04850
|
|
190 14F-2 0.04768 0.04768 0.03332 0.05220 -0.05220
|
|
191 14F+3 0.05415 0.00422 0.01120 0.03554 0.02386
|
|
192 14F-3 -0.00422 -0.05415 -0.01120 -0.03554 0.03755
|
|
193 15G 0 -0.00055 -0.00055 0.00107 0.00062 -0.00219
|
|
194 15G+1 -0.00150 -0.00155 -0.00070 -0.00305 0.00028
|
|
195 15G-1 -0.00155 -0.00150 -0.00070 -0.00305 -0.00081
|
|
196 15G+2 0.00287 -0.00287 0.00000 0.00000 0.00141
|
|
197 15G-2 -0.00129 -0.00129 -0.00197 -0.00078 0.00318
|
|
198 15G+3 -0.00396 -0.00080 -0.00184 -0.00224 0.00073
|
|
199 15G-3 0.00080 0.00396 0.00184 0.00224 -0.00370
|
|
200 15G+4 0.00171 0.00171 0.00091 0.00265 -0.00079
|
|
201 15G-4 0.00117 -0.00117 0.00000 0.00000 0.00206
|
|
202 4 H 1S -0.01665 0.01665 -0.04791 0.03234 0.03234
|
|
203 2S 0.02712 -0.02712 0.09237 -0.29869 -0.29869
|
|
204 3S 1.61596 -1.61596 -1.19082 6.12499 6.12499
|
|
205 4S 8.10101 -8.10101 -0.10119 18.72948 18.72948
|
|
206 5S -1.99415 1.99415 -0.52719 -0.55876 -0.55876
|
|
207 6PX 0.00013 -0.00689 -0.00923 0.01177 0.01177
|
|
208 6PY -0.00689 0.00013 0.00923 -0.01177 -0.00045
|
|
209 6PZ -0.00013 0.00013 0.00923 -0.00045 -0.01177
|
|
210 7PX -0.01624 0.05864 0.03493 -0.04051 -0.04051
|
|
211 7PY 0.05864 -0.01624 -0.03493 0.04051 -0.00524
|
|
212 7PZ 0.01624 -0.01624 -0.03493 -0.00524 0.04051
|
|
213 8PX -0.41383 0.03662 -0.09538 -0.96528 -0.96528
|
|
214 8PY 0.03662 -0.41383 0.09538 0.96528 1.04242
|
|
215 8PZ 0.41383 -0.41383 0.09538 1.04242 0.96528
|
|
216 9PX -1.54380 -0.27598 0.64465 -4.36051 -4.36051
|
|
217 9PY -0.27598 -1.54380 -0.64465 4.36051 2.84035
|
|
218 9PZ 1.54380 -1.54380 -0.64465 2.84035 4.36051
|
|
219 10D 0 0.00078 -0.00078 0.00000 0.00603 -0.00302
|
|
220 10D+1 -0.00456 0.00024 -0.00229 0.00947 0.01457
|
|
221 10D-1 0.00024 -0.00456 0.00229 -0.00947 -0.00947
|
|
222 10D+2 0.00134 0.00134 0.00000 0.00000 -0.00522
|
|
223 10D-2 -0.00024 0.00024 -0.00229 0.01457 0.00947
|
|
224 11D 0 0.00514 -0.00514 0.00000 -0.03713 0.01857
|
|
225 11D+1 -0.02423 0.03359 0.01422 -0.11904 -0.14838
|
|
226 11D-1 0.03359 -0.02423 -0.01422 0.11904 0.11904
|
|
227 11D+2 0.00890 0.00890 0.00000 0.00000 0.03216
|
|
228 11D-2 -0.03359 0.03359 0.01422 -0.14838 -0.11904
|
|
229 12D 0 0.19592 -0.19592 0.00000 -0.17488 0.08744
|
|
230 12D+1 -0.23574 -0.20360 0.06585 -0.28832 -0.39608
|
|
231 12D-1 -0.20360 -0.23574 -0.06585 0.28832 0.28832
|
|
232 12D+2 0.33934 0.33934 0.00000 0.00000 0.15145
|
|
233 12D-2 0.20360 -0.20360 0.06585 -0.39608 -0.28832
|
|
234 13F 0 -0.00305 0.00305 -0.00037 -0.00417 -0.00596
|
|
235 13F+1 -0.00092 0.00255 -0.00023 -0.00608 -0.00122
|
|
236 13F-1 0.00255 -0.00092 0.00023 0.00608 0.00255
|
|
237 13F+2 -0.00119 -0.00119 0.00000 0.00000 -0.00307
|
|
238 13F-2 -0.00654 0.00654 -0.00135 -0.00736 -0.00736
|
|
239 13F+3 0.00314 -0.00329 0.00029 0.00283 0.00659
|
|
240 13F-3 0.00329 -0.00314 0.00029 0.00283 0.00330
|
|
241 14F 0 0.02704 -0.02704 0.01416 -0.04750 -0.00739
|
|
242 14F+1 -0.02576 -0.00327 0.00867 0.03382 -0.04287
|
|
243 14F-1 -0.00327 -0.02576 -0.00867 -0.03382 0.02909
|
|
244 14F+2 0.05352 0.05352 0.00000 0.00000 0.04850
|
|
245 14F-2 0.04768 -0.04768 0.03332 -0.05220 -0.05220
|
|
246 14F+3 -0.05415 0.00422 -0.01120 0.03554 -0.02386
|
|
247 14F-3 -0.00422 0.05415 -0.01120 0.03554 0.03755
|
|
248 15G 0 -0.00055 0.00055 0.00107 -0.00062 -0.00219
|
|
249 15G+1 -0.00150 0.00155 -0.00070 0.00305 0.00028
|
|
250 15G-1 0.00155 -0.00150 0.00070 -0.00305 0.00081
|
|
251 15G+2 0.00287 0.00287 0.00000 0.00000 0.00141
|
|
252 15G-2 0.00129 -0.00129 0.00197 -0.00078 -0.00318
|
|
253 15G+3 -0.00396 0.00080 -0.00184 0.00224 0.00073
|
|
254 15G-3 -0.00080 0.00396 -0.00184 0.00224 0.00370
|
|
255 15G+4 0.00171 -0.00171 0.00091 -0.00265 -0.00079
|
|
256 15G-4 -0.00117 -0.00117 0.00000 0.00000 -0.00206
|
|
257 5 H 1S 0.01665 -0.01665 -0.04791 0.03234 -0.03234
|
|
258 2S -0.02712 0.02712 0.09237 -0.29869 0.29869
|
|
259 3S -1.61596 1.61596 -1.19082 6.12499 -6.12499
|
|
260 4S -8.10101 8.10101 -0.10119 18.72948 -18.72948
|
|
261 5S 1.99415 -1.99415 -0.52719 -0.55876 0.55876
|
|
262 6PX 0.00013 -0.00689 0.00923 -0.01177 0.01177
|
|
263 6PY -0.00689 0.00013 -0.00923 0.01177 -0.00045
|
|
264 6PZ 0.00013 -0.00013 0.00923 -0.00045 0.01177
|
|
265 7PX -0.01624 0.05864 -0.03493 0.04051 -0.04051
|
|
266 7PY 0.05864 -0.01624 0.03493 -0.04051 -0.00524
|
|
267 7PZ -0.01624 0.01624 -0.03493 -0.00524 -0.04051
|
|
268 8PX -0.41383 0.03662 0.09538 0.96528 -0.96528
|
|
269 8PY 0.03662 -0.41383 -0.09538 -0.96528 1.04242
|
|
270 8PZ -0.41383 0.41383 0.09538 1.04242 -0.96528
|
|
271 9PX -1.54380 -0.27598 -0.64465 4.36051 -4.36051
|
|
272 9PY -0.27598 -1.54380 0.64465 -4.36051 2.84035
|
|
273 9PZ -1.54380 1.54380 -0.64465 2.84035 -4.36051
|
|
274 10D 0 -0.00078 0.00078 0.00000 0.00603 0.00302
|
|
275 10D+1 -0.00456 0.00024 0.00229 -0.00947 0.01457
|
|
276 10D-1 0.00024 -0.00456 -0.00229 0.00947 -0.00947
|
|
277 10D+2 -0.00134 -0.00134 0.00000 0.00000 0.00522
|
|
278 10D-2 0.00024 -0.00024 -0.00229 0.01457 -0.00947
|
|
279 11D 0 -0.00514 0.00514 0.00000 -0.03713 -0.01857
|
|
280 11D+1 -0.02423 0.03359 -0.01422 0.11904 -0.14838
|
|
281 11D-1 0.03359 -0.02423 0.01422 -0.11904 0.11904
|
|
282 11D+2 -0.00890 -0.00890 0.00000 0.00000 -0.03216
|
|
283 11D-2 0.03359 -0.03359 0.01422 -0.14838 0.11904
|
|
284 12D 0 -0.19592 0.19592 0.00000 -0.17488 -0.08744
|
|
285 12D+1 -0.23574 -0.20360 -0.06585 0.28832 -0.39608
|
|
286 12D-1 -0.20360 -0.23574 0.06585 -0.28832 0.28832
|
|
287 12D+2 -0.33934 -0.33934 0.00000 0.00000 -0.15145
|
|
288 12D-2 -0.20360 0.20360 0.06585 -0.39608 0.28832
|
|
289 13F 0 0.00305 -0.00305 -0.00037 -0.00417 0.00596
|
|
290 13F+1 -0.00092 0.00255 0.00023 0.00608 -0.00122
|
|
291 13F-1 0.00255 -0.00092 -0.00023 -0.00608 0.00255
|
|
292 13F+2 0.00119 0.00119 0.00000 0.00000 0.00307
|
|
293 13F-2 0.00654 -0.00654 -0.00135 -0.00736 0.00736
|
|
294 13F+3 0.00314 -0.00329 -0.00029 -0.00283 0.00659
|
|
295 13F-3 0.00329 -0.00314 -0.00029 -0.00283 0.00330
|
|
296 14F 0 -0.02704 0.02704 0.01416 -0.04750 0.00739
|
|
297 14F+1 -0.02576 -0.00327 -0.00867 -0.03382 -0.04287
|
|
298 14F-1 -0.00327 -0.02576 0.00867 0.03382 0.02909
|
|
299 14F+2 -0.05352 -0.05352 0.00000 0.00000 -0.04850
|
|
300 14F-2 -0.04768 0.04768 0.03332 -0.05220 0.05220
|
|
301 14F+3 -0.05415 0.00422 0.01120 -0.03554 -0.02386
|
|
302 14F-3 -0.00422 0.05415 0.01120 -0.03554 0.03755
|
|
303 15G 0 0.00055 -0.00055 0.00107 -0.00062 0.00219
|
|
304 15G+1 -0.00150 0.00155 0.00070 -0.00305 0.00028
|
|
305 15G-1 0.00155 -0.00150 -0.00070 0.00305 0.00081
|
|
306 15G+2 -0.00287 -0.00287 0.00000 0.00000 -0.00141
|
|
307 15G-2 -0.00129 0.00129 0.00197 -0.00078 0.00318
|
|
308 15G+3 -0.00396 0.00080 0.00184 -0.00224 0.00073
|
|
309 15G-3 -0.00080 0.00396 0.00184 -0.00224 0.00370
|
|
310 15G+4 -0.00171 0.00171 0.00091 -0.00265 0.00079
|
|
311 15G-4 0.00117 0.00117 0.00000 0.00000 0.00206
|
|
41 42 43 44 45
|
|
(T2)--V (E)--V (E)--V (T1)--V (T1)--V
|
|
Eigenvalues -- 1.29202 1.45259 1.45259 1.47901 1.47901
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.04845 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 -0.75196 0.00000 0.00000 0.00000 0.00000
|
|
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265 7PX -0.00524 -0.01621 0.04372 0.00000 0.08417
|
|
266 7PY -0.04051 0.02976 0.03590 0.08417 0.00000
|
|
267 7PZ 0.04051 0.04597 -0.00782 0.08417 -0.08417
|
|
268 8PX 1.04242 -0.01329 0.03585 0.00000 -0.85670
|
|
269 8PY -0.96528 0.02440 0.02943 -0.85670 0.00000
|
|
270 8PZ 0.96528 0.03769 -0.00641 -0.85670 0.85670
|
|
271 9PX 2.84035 0.10680 -0.28808 0.00000 -1.41181
|
|
272 9PY -4.36051 -0.19608 -0.23653 -1.41181 0.00000
|
|
273 9PZ 4.36051 -0.30288 0.05155 -1.41181 1.41181
|
|
274 10D 0 -0.00302 -0.01910 0.00325 0.01254 -0.01254
|
|
275 10D+1 -0.00947 -0.00932 -0.01124 0.00686 0.00000
|
|
276 10D-1 0.01457 0.00508 -0.01369 0.00000 0.00686
|
|
277 10D+2 0.00522 -0.00325 -0.01910 0.00724 0.00724
|
|
278 10D-2 0.00947 -0.01440 0.00245 0.00686 -0.00686
|
|
279 11D 0 0.01857 0.12530 -0.02132 -0.08633 0.08633
|
|
280 11D+1 0.11904 0.05547 0.06692 -0.06426 0.00000
|
|
281 11D-1 -0.14838 -0.03021 0.08150 0.00000 -0.06426
|
|
282 11D+2 -0.03216 0.02132 0.12530 -0.04985 -0.04985
|
|
283 11D-2 -0.11904 0.08569 -0.01458 -0.06426 0.06426
|
|
284 12D 0 0.08744 0.21553 -0.03668 -0.87815 0.87815
|
|
285 12D+1 0.28832 -0.00540 -0.00652 -0.48551 0.00000
|
|
286 12D-1 -0.39608 0.00294 -0.00794 0.00000 -0.48551
|
|
287 12D+2 -0.15145 0.03668 0.21553 -0.50700 -0.50700
|
|
288 12D-2 -0.28832 -0.00835 0.00142 -0.48551 0.48551
|
|
289 13F 0 -0.00596 -0.00302 0.00051 0.00534 -0.00534
|
|
290 13F+1 0.00255 -0.00117 0.00156 0.00090 -0.00155
|
|
291 13F-1 -0.00122 0.00162 0.00109 -0.00155 0.00090
|
|
292 13F+2 0.00307 -0.00012 -0.00069 -0.00218 -0.00218
|
|
293 13F-2 -0.00736 0.00000 0.00000 0.00000 0.00000
|
|
294 13F+3 -0.00330 0.00044 -0.00242 0.00070 0.00556
|
|
295 13F-3 -0.00659 0.00121 0.00214 -0.00556 -0.00070
|
|
296 14F 0 -0.00739 0.07322 -0.01246 -0.06072 0.06072
|
|
297 14F+1 0.02909 0.09457 -0.01345 -0.13749 0.10113
|
|
298 14F-1 -0.04287 -0.09369 0.01859 0.10113 -0.13749
|
|
299 14F+2 -0.04850 0.01783 0.10474 -0.08089 -0.08089
|
|
300 14F-2 -0.05220 0.00000 0.00000 0.00000 0.00000
|
|
301 14F+3 -0.03755 0.04060 0.07767 -0.10650 0.00154
|
|
302 14F-3 0.02386 0.01262 -0.08673 -0.00154 0.10650
|
|
303 15G 0 -0.00219 -0.00254 0.00043 0.00494 -0.00494
|
|
304 15G+1 0.00081 0.00540 -0.00173 -0.00267 0.00461
|
|
305 15G-1 0.00028 -0.00566 0.00015 0.00461 -0.00267
|
|
306 15G+2 -0.00141 0.00067 0.00393 -0.00442 -0.00442
|
|
307 15G-2 -0.00318 -0.00589 0.00100 0.00742 -0.00742
|
|
308 15G+3 -0.00370 0.00204 0.00557 -0.00692 -0.00174
|
|
309 15G-3 -0.00073 0.00008 -0.00593 0.00174 0.00692
|
|
310 15G+4 -0.00079 0.00300 -0.00051 -0.00585 0.00585
|
|
311 15G-4 0.00206 -0.00094 -0.00554 0.00005 0.00005
|
|
46 47 48 49 50
|
|
(T1)--V (A1)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 1.47901 1.58476 1.62207 1.62207 1.62207
|
|
1 1 C 1S 0.00000 -0.03671 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.12906 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.50930 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -5.50019 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 9.02092 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 -0.19631 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 -0.01666 0.00000
|
|
8 7PY 0.00000 0.00000 -0.01666 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.01666
|
|
10 8PX 0.00000 0.00000 0.00000 0.36595 0.00000
|
|
11 8PY 0.00000 0.00000 0.36595 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.36595
|
|
13 9PX 0.00000 0.00000 0.00000 -2.72770 0.00000
|
|
14 9PY 0.00000 0.00000 -2.72770 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 -2.72770
|
|
16 10PX 0.00000 0.00000 0.00000 0.85391 0.00000
|
|
17 10PY 0.00000 0.00000 0.85391 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.85391
|
|
19 11PX 0.00000 0.00000 0.00000 -0.04954 0.00000
|
|
20 11PY 0.00000 0.00000 -0.04954 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.04954
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00347 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00347 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 0.00347
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.17611 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.17611 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 0.17611
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 -4.56811 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 -4.56811 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 -4.56811
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 -4.43403 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 -4.43403 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 -4.43403
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 -0.01545
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00946 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00946 0.00000 0.00000
|
|
45 16F+2 -0.05845 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 -0.03276 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 -0.01221 0.00000
|
|
48 16F-3 0.00000 0.00000 0.01221 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.43382
|
|
50 17F+1 0.00000 0.00000 0.00000 -0.26566 0.00000
|
|
51 17F-1 0.00000 0.00000 -0.26566 0.00000 0.00000
|
|
52 17F+2 0.67942 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.13136 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.34297 0.00000
|
|
55 17F-3 0.00000 0.00000 -0.34297 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 3.41413
|
|
57 18F+1 0.00000 0.00000 0.00000 -2.09072 0.00000
|
|
58 18F-1 0.00000 0.00000 -2.09072 0.00000 0.00000
|
|
59 18F+2 3.75206 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 4.51534 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 2.69910 0.00000
|
|
62 18F-3 0.00000 0.00000 -2.69910 0.00000 0.00000
|
|
63 19G 0 0.00000 0.04398 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00353 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00353 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 -0.00999
|
|
68 19G+3 0.00000 0.00000 0.00935 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 -0.00935 0.00000
|
|
70 19G+4 0.00000 0.03717 0.00000 0.00000 0.00000
|
|
71 19G-4 -0.02032 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 -0.42922 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 -0.02214 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 -0.02214 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 0.06262
|
|
77 20G+3 0.00000 0.00000 -0.05857 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.05857 0.00000
|
|
79 20G+4 0.00000 -0.36276 0.00000 0.00000 0.00000
|
|
80 20G-4 0.71799 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 -0.04774
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00064 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00064 0.00000 0.00000
|
|
84 21H+2 -0.01578 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 0.05795 0.00000
|
|
87 21H-3 0.00000 0.00000 -0.05795 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.04146
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 -0.02530 0.00000
|
|
91 21H-5 0.00000 0.00000 -0.02530 0.00000 0.00000
|
|
92 2 H 1S 0.00000 0.00954 -0.01305 -0.01305 -0.01305
|
|
93 2S 0.00000 -0.09662 -0.14759 -0.14759 -0.14759
|
|
94 3S 0.00000 -5.22238 4.64453 4.64453 4.64453
|
|
95 4S 0.00000 1.81565 0.18727 0.18727 0.18727
|
|
96 5S 0.00000 -0.21888 0.04149 0.04149 0.04149
|
|
97 6PX -0.00762 -0.00587 0.00275 -0.01248 0.00275
|
|
98 6PY 0.00762 -0.00587 -0.01248 0.00275 0.00275
|
|
99 6PZ 0.00000 -0.00587 0.00275 0.00275 -0.01248
|
|
100 7PX 0.08417 0.04403 -0.01315 0.10758 -0.01315
|
|
101 7PY -0.08417 0.04403 0.10758 -0.01315 -0.01315
|
|
102 7PZ 0.00000 0.04403 -0.01315 -0.01315 0.10758
|
|
103 8PX -0.85670 0.46114 -0.67877 -1.61069 -0.67877
|
|
104 8PY 0.85670 0.46114 -1.61069 -0.67877 -0.67877
|
|
105 8PZ 0.00000 0.46114 -0.67877 -0.67877 -1.61069
|
|
106 9PX -1.41181 -0.52005 1.10067 -1.33684 1.10067
|
|
107 9PY 1.41181 -0.52005 -1.33684 1.10067 1.10067
|
|
108 9PZ 0.00000 -0.52005 1.10067 1.10067 -1.33684
|
|
109 10D 0 0.00000 0.00000 -0.00161 -0.00161 0.00322
|
|
110 10D+1 -0.00686 -0.00148 0.00235 -0.01491 -0.01491
|
|
111 10D-1 0.00686 -0.00148 -0.01491 0.00235 -0.01491
|
|
112 10D+2 -0.01448 0.00000 -0.00279 0.00279 0.00000
|
|
113 10D-2 0.00000 -0.00148 -0.01491 -0.01491 0.00235
|
|
114 11D 0 0.00000 0.00000 -0.00570 -0.00570 0.01140
|
|
115 11D+1 0.06426 -0.02870 0.04183 0.12662 0.12662
|
|
116 11D-1 -0.06426 -0.02870 0.12662 0.04183 0.12662
|
|
117 11D+2 0.09969 0.00000 -0.00987 0.00987 0.00000
|
|
118 11D-2 0.00000 -0.02870 0.12662 0.12662 0.04183
|
|
119 12D 0 0.00000 0.00000 -0.36881 -0.36881 0.73762
|
|
120 12D+1 0.48551 0.22553 -0.32705 0.29439 0.29439
|
|
121 12D-1 -0.48551 0.22553 0.29439 -0.32705 0.29439
|
|
122 12D+2 1.01400 0.00000 -0.63880 0.63880 0.00000
|
|
123 12D-2 0.00000 0.22553 0.29439 0.29439 -0.32705
|
|
124 13F 0 0.00000 0.00051 0.00775 0.00775 -0.00090
|
|
125 13F+1 -0.00499 -0.00031 -0.00732 0.00055 -0.00217
|
|
126 13F-1 0.00499 -0.00031 0.00055 -0.00732 -0.00217
|
|
127 13F+2 0.00114 0.00000 -0.00325 0.00325 0.00000
|
|
128 13F-2 0.00000 0.00633 -0.00151 -0.00151 -0.00151
|
|
129 13F+3 0.00289 0.00041 0.00413 -0.00071 0.00812
|
|
130 13F-3 0.00289 -0.00041 0.00071 -0.00413 -0.00812
|
|
131 14F 0 0.00000 0.02674 -0.00459 -0.00459 -0.02019
|
|
132 14F+1 -0.02677 -0.01638 0.08498 0.01236 -0.07936
|
|
133 14F-1 0.02677 -0.01638 0.01236 0.08498 -0.07936
|
|
134 14F+2 -0.17391 0.00000 0.10393 -0.10393 0.00000
|
|
135 14F-2 0.00000 -0.07003 -0.03347 -0.03347 -0.03347
|
|
136 14F+3 -0.09754 0.02114 0.06002 -0.01596 -0.06728
|
|
137 14F-3 -0.09754 -0.02114 0.01596 -0.06002 0.06728
|
|
138 15G 0 0.00000 -0.00601 0.00255 0.00255 0.00064
|
|
139 15G+1 0.00258 -0.00088 -0.00156 -0.00307 0.00478
|
|
140 15G-1 -0.00258 -0.00088 -0.00307 -0.00156 0.00478
|
|
141 15G+2 0.00884 0.00000 -0.00171 0.00171 0.00000
|
|
142 15G-2 0.00000 0.00250 -0.00242 -0.00242 0.00440
|
|
143 15G+3 0.00695 -0.00234 -0.00412 0.00374 0.00078
|
|
144 15G-3 0.00695 0.00234 -0.00374 0.00412 -0.00078
|
|
145 15G+4 0.00000 -0.00508 0.00086 0.00086 0.00312
|
|
146 15G-4 0.00493 0.00000 -0.00419 0.00419 0.00000
|
|
147 3 H 1S 0.00000 0.00954 0.01305 0.01305 -0.01305
|
|
148 2S 0.00000 -0.09662 0.14759 0.14759 -0.14759
|
|
149 3S 0.00000 -5.22238 -4.64453 -4.64453 4.64453
|
|
150 4S 0.00000 1.81565 -0.18727 -0.18727 0.18727
|
|
151 5S 0.00000 -0.21888 -0.04149 -0.04149 0.04149
|
|
152 6PX 0.00762 0.00587 0.00275 -0.01248 -0.00275
|
|
153 6PY -0.00762 0.00587 -0.01248 0.00275 -0.00275
|
|
154 6PZ 0.00000 -0.00587 -0.00275 -0.00275 -0.01248
|
|
155 7PX -0.08417 -0.04403 -0.01315 0.10758 0.01315
|
|
156 7PY 0.08417 -0.04403 0.10758 -0.01315 0.01315
|
|
157 7PZ 0.00000 0.04403 0.01315 0.01315 0.10758
|
|
158 8PX 0.85670 -0.46114 -0.67877 -1.61069 0.67877
|
|
159 8PY -0.85670 -0.46114 -1.61069 -0.67877 0.67877
|
|
160 8PZ 0.00000 0.46114 0.67877 0.67877 -1.61069
|
|
161 9PX 1.41181 0.52005 1.10067 -1.33684 -1.10067
|
|
162 9PY -1.41181 0.52005 -1.33684 1.10067 -1.10067
|
|
163 9PZ 0.00000 -0.52005 -1.10067 -1.10067 -1.33684
|
|
164 10D 0 0.00000 0.00000 0.00161 0.00161 0.00322
|
|
165 10D+1 0.00686 0.00148 0.00235 -0.01491 0.01491
|
|
166 10D-1 -0.00686 0.00148 -0.01491 0.00235 0.01491
|
|
167 10D+2 -0.01448 0.00000 0.00279 -0.00279 0.00000
|
|
168 10D-2 0.00000 -0.00148 0.01491 0.01491 0.00235
|
|
169 11D 0 0.00000 0.00000 0.00570 0.00570 0.01140
|
|
170 11D+1 -0.06426 0.02870 0.04183 0.12662 -0.12662
|
|
171 11D-1 0.06426 0.02870 0.12662 0.04183 -0.12662
|
|
172 11D+2 0.09969 0.00000 0.00987 -0.00987 0.00000
|
|
173 11D-2 0.00000 -0.02870 -0.12662 -0.12662 0.04183
|
|
174 12D 0 0.00000 0.00000 0.36881 0.36881 0.73762
|
|
175 12D+1 -0.48551 -0.22553 -0.32705 0.29439 -0.29439
|
|
176 12D-1 0.48551 -0.22553 0.29439 -0.32705 -0.29439
|
|
177 12D+2 1.01400 0.00000 0.63880 -0.63880 0.00000
|
|
178 12D-2 0.00000 0.22553 -0.29439 -0.29439 -0.32705
|
|
179 13F 0 0.00000 0.00051 -0.00775 -0.00775 -0.00090
|
|
180 13F+1 0.00499 0.00031 -0.00732 0.00055 0.00217
|
|
181 13F-1 -0.00499 0.00031 0.00055 -0.00732 0.00217
|
|
182 13F+2 0.00114 0.00000 0.00325 -0.00325 0.00000
|
|
183 13F-2 0.00000 0.00633 0.00151 0.00151 -0.00151
|
|
184 13F+3 -0.00289 -0.00041 0.00413 -0.00071 -0.00812
|
|
185 13F-3 -0.00289 0.00041 0.00071 -0.00413 0.00812
|
|
186 14F 0 0.00000 0.02674 0.00459 0.00459 -0.02019
|
|
187 14F+1 0.02677 0.01638 0.08498 0.01236 0.07936
|
|
188 14F-1 -0.02677 0.01638 0.01236 0.08498 0.07936
|
|
189 14F+2 -0.17391 0.00000 -0.10393 0.10393 0.00000
|
|
190 14F-2 0.00000 -0.07003 0.03347 0.03347 -0.03347
|
|
191 14F+3 0.09754 -0.02114 0.06002 -0.01596 0.06728
|
|
192 14F-3 0.09754 0.02114 0.01596 -0.06002 -0.06728
|
|
193 15G 0 0.00000 -0.00601 -0.00255 -0.00255 0.00064
|
|
194 15G+1 -0.00258 0.00088 -0.00156 -0.00307 -0.00478
|
|
195 15G-1 0.00258 0.00088 -0.00307 -0.00156 -0.00478
|
|
196 15G+2 0.00884 0.00000 0.00171 -0.00171 0.00000
|
|
197 15G-2 0.00000 0.00250 0.00242 0.00242 0.00440
|
|
198 15G+3 -0.00695 0.00234 -0.00412 0.00374 -0.00078
|
|
199 15G-3 -0.00695 -0.00234 -0.00374 0.00412 0.00078
|
|
200 15G+4 0.00000 -0.00508 -0.00086 -0.00086 0.00312
|
|
201 15G-4 0.00493 0.00000 0.00419 -0.00419 0.00000
|
|
202 4 H 1S 0.00000 0.00954 0.01305 -0.01305 0.01305
|
|
203 2S 0.00000 -0.09662 0.14759 -0.14759 0.14759
|
|
204 3S 0.00000 -5.22238 -4.64453 4.64453 -4.64453
|
|
205 4S 0.00000 1.81565 -0.18727 0.18727 -0.18727
|
|
206 5S 0.00000 -0.21888 -0.04149 0.04149 -0.04149
|
|
207 6PX 0.00762 -0.00587 -0.00275 -0.01248 -0.00275
|
|
208 6PY 0.00762 0.00587 -0.01248 -0.00275 0.00275
|
|
209 6PZ 0.00000 0.00587 0.00275 -0.00275 -0.01248
|
|
210 7PX -0.08417 0.04403 0.01315 0.10758 0.01315
|
|
211 7PY -0.08417 -0.04403 0.10758 0.01315 -0.01315
|
|
212 7PZ 0.00000 -0.04403 -0.01315 0.01315 0.10758
|
|
213 8PX 0.85670 0.46114 0.67877 -1.61069 0.67877
|
|
214 8PY 0.85670 -0.46114 -1.61069 0.67877 -0.67877
|
|
215 8PZ 0.00000 -0.46114 -0.67877 0.67877 -1.61069
|
|
216 9PX 1.41181 -0.52005 -1.10067 -1.33684 -1.10067
|
|
217 9PY 1.41181 0.52005 -1.33684 -1.10067 1.10067
|
|
218 9PZ 0.00000 0.52005 1.10067 -1.10067 -1.33684
|
|
219 10D 0 0.00000 0.00000 0.00161 -0.00161 -0.00322
|
|
220 10D+1 -0.00686 0.00148 0.00235 0.01491 -0.01491
|
|
221 10D-1 -0.00686 -0.00148 0.01491 0.00235 0.01491
|
|
222 10D+2 0.01448 0.00000 0.00279 0.00279 0.00000
|
|
223 10D-2 0.00000 0.00148 -0.01491 0.01491 0.00235
|
|
224 11D 0 0.00000 0.00000 0.00570 -0.00570 -0.01140
|
|
225 11D+1 0.06426 0.02870 0.04183 -0.12662 0.12662
|
|
226 11D-1 0.06426 -0.02870 -0.12662 0.04183 -0.12662
|
|
227 11D+2 -0.09969 0.00000 0.00987 0.00987 0.00000
|
|
228 11D-2 0.00000 0.02870 0.12662 -0.12662 0.04183
|
|
229 12D 0 0.00000 0.00000 0.36881 -0.36881 -0.73762
|
|
230 12D+1 0.48551 -0.22553 -0.32705 -0.29439 0.29439
|
|
231 12D-1 0.48551 0.22553 -0.29439 -0.32705 -0.29439
|
|
232 12D+2 -1.01400 0.00000 0.63880 0.63880 0.00000
|
|
233 12D-2 0.00000 -0.22553 0.29439 -0.29439 -0.32705
|
|
234 13F 0 0.00000 -0.00051 0.00775 -0.00775 -0.00090
|
|
235 13F+1 0.00499 -0.00031 0.00732 0.00055 0.00217
|
|
236 13F-1 0.00499 0.00031 0.00055 0.00732 -0.00217
|
|
237 13F+2 0.00114 0.00000 -0.00325 -0.00325 0.00000
|
|
238 13F-2 0.00000 0.00633 0.00151 -0.00151 0.00151
|
|
239 13F+3 -0.00289 0.00041 -0.00413 -0.00071 -0.00812
|
|
240 13F-3 0.00289 0.00041 0.00071 0.00413 -0.00812
|
|
241 14F 0 0.00000 -0.02674 -0.00459 0.00459 -0.02019
|
|
242 14F+1 0.02677 -0.01638 -0.08498 0.01236 0.07936
|
|
243 14F-1 0.02677 0.01638 0.01236 -0.08498 -0.07936
|
|
244 14F+2 -0.17391 0.00000 0.10393 0.10393 0.00000
|
|
245 14F-2 0.00000 -0.07003 0.03347 -0.03347 0.03347
|
|
246 14F+3 0.09754 0.02114 -0.06002 -0.01596 0.06728
|
|
247 14F-3 -0.09754 0.02114 0.01596 0.06002 0.06728
|
|
248 15G 0 0.00000 -0.00601 -0.00255 0.00255 -0.00064
|
|
249 15G+1 0.00258 0.00088 -0.00156 0.00307 0.00478
|
|
250 15G-1 0.00258 -0.00088 0.00307 -0.00156 -0.00478
|
|
251 15G+2 -0.00884 0.00000 0.00171 0.00171 0.00000
|
|
252 15G-2 0.00000 -0.00250 -0.00242 0.00242 0.00440
|
|
253 15G+3 0.00695 0.00234 -0.00412 -0.00374 0.00078
|
|
254 15G-3 -0.00695 0.00234 0.00374 0.00412 0.00078
|
|
255 15G+4 0.00000 -0.00508 -0.00086 0.00086 -0.00312
|
|
256 15G-4 0.00493 0.00000 -0.00419 -0.00419 0.00000
|
|
257 5 H 1S 0.00000 0.00954 -0.01305 0.01305 0.01305
|
|
258 2S 0.00000 -0.09662 -0.14759 0.14759 0.14759
|
|
259 3S 0.00000 -5.22238 4.64453 -4.64453 -4.64453
|
|
260 4S 0.00000 1.81565 0.18727 -0.18727 -0.18727
|
|
261 5S 0.00000 -0.21888 0.04149 -0.04149 -0.04149
|
|
262 6PX -0.00762 0.00587 -0.00275 -0.01248 0.00275
|
|
263 6PY -0.00762 -0.00587 -0.01248 -0.00275 -0.00275
|
|
264 6PZ 0.00000 0.00587 -0.00275 0.00275 -0.01248
|
|
265 7PX 0.08417 -0.04403 0.01315 0.10758 -0.01315
|
|
266 7PY 0.08417 0.04403 0.10758 0.01315 0.01315
|
|
267 7PZ 0.00000 -0.04403 0.01315 -0.01315 0.10758
|
|
268 8PX -0.85670 -0.46114 0.67877 -1.61069 -0.67877
|
|
269 8PY -0.85670 0.46114 -1.61069 0.67877 0.67877
|
|
270 8PZ 0.00000 -0.46114 0.67877 -0.67877 -1.61069
|
|
271 9PX -1.41181 0.52005 -1.10067 -1.33684 1.10067
|
|
272 9PY -1.41181 -0.52005 -1.33684 -1.10067 -1.10067
|
|
273 9PZ 0.00000 0.52005 -1.10067 1.10067 -1.33684
|
|
274 10D 0 0.00000 0.00000 -0.00161 0.00161 -0.00322
|
|
275 10D+1 0.00686 -0.00148 0.00235 0.01491 0.01491
|
|
276 10D-1 0.00686 0.00148 0.01491 0.00235 -0.01491
|
|
277 10D+2 0.01448 0.00000 -0.00279 -0.00279 0.00000
|
|
278 10D-2 0.00000 0.00148 0.01491 -0.01491 0.00235
|
|
279 11D 0 0.00000 0.00000 -0.00570 0.00570 -0.01140
|
|
280 11D+1 -0.06426 -0.02870 0.04183 -0.12662 -0.12662
|
|
281 11D-1 -0.06426 0.02870 -0.12662 0.04183 0.12662
|
|
282 11D+2 -0.09969 0.00000 -0.00987 -0.00987 0.00000
|
|
283 11D-2 0.00000 0.02870 -0.12662 0.12662 0.04183
|
|
284 12D 0 0.00000 0.00000 -0.36881 0.36881 -0.73762
|
|
285 12D+1 -0.48551 0.22553 -0.32705 -0.29439 -0.29439
|
|
286 12D-1 -0.48551 -0.22553 -0.29439 -0.32705 0.29439
|
|
287 12D+2 -1.01400 0.00000 -0.63880 -0.63880 0.00000
|
|
288 12D-2 0.00000 -0.22553 -0.29439 0.29439 -0.32705
|
|
289 13F 0 0.00000 -0.00051 -0.00775 0.00775 -0.00090
|
|
290 13F+1 -0.00499 0.00031 0.00732 0.00055 -0.00217
|
|
291 13F-1 -0.00499 -0.00031 0.00055 0.00732 0.00217
|
|
292 13F+2 0.00114 0.00000 0.00325 0.00325 0.00000
|
|
293 13F-2 0.00000 0.00633 -0.00151 0.00151 0.00151
|
|
294 13F+3 0.00289 -0.00041 -0.00413 -0.00071 0.00812
|
|
295 13F-3 -0.00289 -0.00041 0.00071 0.00413 0.00812
|
|
296 14F 0 0.00000 -0.02674 0.00459 -0.00459 -0.02019
|
|
297 14F+1 -0.02677 0.01638 -0.08498 0.01236 -0.07936
|
|
298 14F-1 -0.02677 -0.01638 0.01236 -0.08498 0.07936
|
|
299 14F+2 -0.17391 0.00000 -0.10393 -0.10393 0.00000
|
|
300 14F-2 0.00000 -0.07003 -0.03347 0.03347 0.03347
|
|
301 14F+3 -0.09754 -0.02114 -0.06002 -0.01596 -0.06728
|
|
302 14F-3 0.09754 -0.02114 0.01596 0.06002 -0.06728
|
|
303 15G 0 0.00000 -0.00601 0.00255 -0.00255 -0.00064
|
|
304 15G+1 -0.00258 -0.00088 -0.00156 0.00307 -0.00478
|
|
305 15G-1 -0.00258 0.00088 0.00307 -0.00156 0.00478
|
|
306 15G+2 -0.00884 0.00000 -0.00171 -0.00171 0.00000
|
|
307 15G-2 0.00000 -0.00250 0.00242 -0.00242 0.00440
|
|
308 15G+3 -0.00695 -0.00234 -0.00412 -0.00374 -0.00078
|
|
309 15G-3 0.00695 -0.00234 0.00374 0.00412 -0.00078
|
|
310 15G+4 0.00000 -0.00508 0.00086 -0.00086 -0.00312
|
|
311 15G-4 0.00493 0.00000 0.00419 0.00419 0.00000
|
|
51 52 53 54 55
|
|
(T1)--V (T1)--V (T1)--V (E)--V (E)--V
|
|
Eigenvalues -- 1.78243 1.78243 1.78243 1.88171 1.88171
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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 0.01033 -0.00144
|
|
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 0.00144 0.01033
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.03369 -0.00470
|
|
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 0.00470 0.03369
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 -1.15032 0.16063
|
|
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 -0.16063 -1.15032
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 3.11075 -0.43438
|
|
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 0.43438 3.11075
|
|
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 -0.02105 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 -0.02105 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 -0.02663 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 -0.01631 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.01631 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.22756 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.22756 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.28784 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.17627 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 -0.17627 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.63660 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.63660 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.80524 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.49311 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 -0.49311 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 -0.03038 0.00424
|
|
64 19G+1 0.00000 0.02456 0.00000 0.00000 0.00000
|
|
65 19G-1 0.02456 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00657 0.04706
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 -0.00928 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00928 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.03594 -0.00502
|
|
71 19G-4 0.00000 0.00000 0.02626 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.44465 -0.06209
|
|
73 20G+1 0.00000 -0.06899 0.00000 0.00000 0.00000
|
|
74 20G-1 -0.06899 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 -0.09619 -0.68884
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.02607 0.00000 0.00000 0.00000
|
|
78 20G-3 -0.02607 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 -0.52611 0.07347
|
|
80 20G-4 0.00000 0.00000 -0.07375 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 -0.00400 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 -0.00400 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00604 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 -0.07185 0.01003
|
|
86 21H+3 0.00185 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 -0.00185 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 -0.01003 -0.07185
|
|
90 21H+5 0.00414 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00414 0.00000 0.00000 0.00000
|
|
92 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 6PX 0.00000 -0.00520 0.00520 -0.00056 0.00139
|
|
98 6PY -0.00520 0.00000 -0.00520 -0.00092 -0.00118
|
|
99 6PZ 0.00520 0.00520 0.00000 0.00148 -0.00021
|
|
100 7PX 0.00000 0.00893 -0.00893 0.00718 -0.01773
|
|
101 7PY 0.00893 0.00000 0.00893 0.01176 0.01508
|
|
102 7PZ -0.00893 -0.00893 0.00000 -0.01894 0.00265
|
|
103 8PX 0.00000 -0.06884 0.06884 -0.16403 0.40496
|
|
104 8PY -0.06884 0.00000 -0.06884 -0.26869 -0.34453
|
|
105 8PZ 0.06884 0.06884 0.00000 0.43272 -0.06042
|
|
106 9PX 0.00000 0.66102 -0.66102 0.36003 -0.88883
|
|
107 9PY 0.66102 0.00000 0.66102 0.58974 0.75621
|
|
108 9PZ -0.66102 -0.66102 0.00000 -0.94977 0.13262
|
|
109 10D 0 0.02909 0.02909 0.00000 -0.01224 0.00171
|
|
110 10D+1 -0.01063 0.00000 -0.01063 0.01340 0.01719
|
|
111 10D-1 0.00000 -0.01063 0.01063 0.00818 -0.02020
|
|
112 10D+2 0.01679 -0.01679 0.03359 -0.00171 -0.01224
|
|
113 10D-2 0.01063 0.01063 0.00000 -0.02159 0.00301
|
|
114 11D 0 -0.14238 -0.14238 0.00000 -0.00225 0.00031
|
|
115 11D+1 0.04166 0.00000 0.04166 -0.07993 -0.10249
|
|
116 11D-1 0.00000 0.04166 -0.04166 -0.04880 0.12047
|
|
117 11D+2 -0.08220 0.08220 -0.16441 -0.00031 -0.00225
|
|
118 11D-2 -0.04166 -0.04166 0.00000 0.12873 -0.01797
|
|
119 12D 0 0.84130 0.84130 0.00000 -0.84356 0.11779
|
|
120 12D+1 -0.05352 0.00000 -0.05352 0.27431 0.35174
|
|
121 12D-1 0.00000 -0.05352 0.05352 0.16746 -0.41343
|
|
122 12D+2 0.48573 -0.48573 0.97145 -0.11779 -0.84356
|
|
123 12D-2 0.05352 0.05352 0.00000 -0.44177 0.06169
|
|
124 13F 0 0.00153 0.00153 0.00000 -0.00187 0.00026
|
|
125 13F+1 0.00930 0.00015 -0.00173 0.00460 0.00311
|
|
126 13F-1 0.00015 0.00930 0.00173 0.00357 -0.00425
|
|
127 13F+2 -0.00100 0.00100 0.01176 0.00095 0.00681
|
|
128 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 13F+3 0.00720 -0.00182 0.00060 0.00446 0.00019
|
|
130 13F-3 0.00182 -0.00720 0.00060 -0.00424 0.00141
|
|
131 14F 0 -0.04292 -0.04292 0.00000 0.13000 -0.01815
|
|
132 14F+1 -0.08210 -0.03311 0.01945 0.04925 -0.06678
|
|
133 14F-1 -0.03311 -0.08210 -0.01945 0.06566 0.05073
|
|
134 14F+2 -0.00864 0.00864 -0.10386 0.00360 0.02577
|
|
135 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 14F+3 -0.06360 0.02864 -0.03922 -0.02419 0.10216
|
|
137 14F-3 -0.02864 0.06360 -0.03922 0.05125 0.09163
|
|
138 15G 0 -0.00013 -0.00013 0.00000 -0.00478 0.00067
|
|
139 15G+1 0.00649 0.00510 -0.00403 -0.00800 0.00433
|
|
140 15G-1 0.00510 0.00649 0.00403 -0.00888 -0.00197
|
|
141 15G+2 0.00012 -0.00012 0.00024 0.00104 0.00741
|
|
142 15G-2 0.00347 0.00347 0.00000 -0.00422 0.00059
|
|
143 15G+3 0.00126 -0.00193 0.00523 0.00022 -0.00523
|
|
144 15G-3 0.00193 -0.00126 0.00523 -0.00165 -0.00497
|
|
145 15G+4 0.00016 0.00016 0.00000 0.00566 -0.00079
|
|
146 15G-4 0.00562 -0.00562 0.00545 -0.00133 -0.00950
|
|
147 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
151 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 6PX 0.00000 -0.00520 -0.00520 0.00056 -0.00139
|
|
153 6PY -0.00520 0.00000 0.00520 0.00092 0.00118
|
|
154 6PZ -0.00520 -0.00520 0.00000 0.00148 -0.00021
|
|
155 7PX 0.00000 0.00893 0.00893 -0.00718 0.01773
|
|
156 7PY 0.00893 0.00000 -0.00893 -0.01176 -0.01508
|
|
157 7PZ 0.00893 0.00893 0.00000 -0.01894 0.00265
|
|
158 8PX 0.00000 -0.06884 -0.06884 0.16403 -0.40496
|
|
159 8PY -0.06884 0.00000 0.06884 0.26869 0.34453
|
|
160 8PZ -0.06884 -0.06884 0.00000 0.43272 -0.06042
|
|
161 9PX 0.00000 0.66102 0.66102 -0.36003 0.88883
|
|
162 9PY 0.66102 0.00000 -0.66102 -0.58974 -0.75621
|
|
163 9PZ 0.66102 0.66102 0.00000 -0.94977 0.13262
|
|
164 10D 0 -0.02909 -0.02909 0.00000 -0.01224 0.00171
|
|
165 10D+1 -0.01063 0.00000 0.01063 -0.01340 -0.01719
|
|
166 10D-1 0.00000 -0.01063 -0.01063 -0.00818 0.02020
|
|
167 10D+2 -0.01679 0.01679 0.03359 -0.00171 -0.01224
|
|
168 10D-2 -0.01063 -0.01063 0.00000 -0.02159 0.00301
|
|
169 11D 0 0.14238 0.14238 0.00000 -0.00225 0.00031
|
|
170 11D+1 0.04166 0.00000 -0.04166 0.07993 0.10249
|
|
171 11D-1 0.00000 0.04166 0.04166 0.04880 -0.12047
|
|
172 11D+2 0.08220 -0.08220 -0.16441 -0.00031 -0.00225
|
|
173 11D-2 0.04166 0.04166 0.00000 0.12873 -0.01797
|
|
174 12D 0 -0.84130 -0.84130 0.00000 -0.84356 0.11779
|
|
175 12D+1 -0.05352 0.00000 0.05352 -0.27431 -0.35174
|
|
176 12D-1 0.00000 -0.05352 -0.05352 -0.16746 0.41343
|
|
177 12D+2 -0.48573 0.48573 0.97145 -0.11779 -0.84356
|
|
178 12D-2 -0.05352 -0.05352 0.00000 -0.44177 0.06169
|
|
179 13F 0 -0.00153 -0.00153 0.00000 -0.00187 0.00026
|
|
180 13F+1 0.00930 0.00015 0.00173 -0.00460 -0.00311
|
|
181 13F-1 0.00015 0.00930 -0.00173 -0.00357 0.00425
|
|
182 13F+2 0.00100 -0.00100 0.01176 0.00095 0.00681
|
|
183 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
184 13F+3 0.00720 -0.00182 -0.00060 -0.00446 -0.00019
|
|
185 13F-3 0.00182 -0.00720 -0.00060 0.00424 -0.00141
|
|
186 14F 0 0.04292 0.04292 0.00000 0.13000 -0.01815
|
|
187 14F+1 -0.08210 -0.03311 -0.01945 -0.04925 0.06678
|
|
188 14F-1 -0.03311 -0.08210 0.01945 -0.06566 -0.05073
|
|
189 14F+2 0.00864 -0.00864 -0.10386 0.00360 0.02577
|
|
190 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
191 14F+3 -0.06360 0.02864 0.03922 0.02419 -0.10216
|
|
192 14F-3 -0.02864 0.06360 0.03922 -0.05125 -0.09163
|
|
193 15G 0 0.00013 0.00013 0.00000 -0.00478 0.00067
|
|
194 15G+1 0.00649 0.00510 0.00403 0.00800 -0.00433
|
|
195 15G-1 0.00510 0.00649 -0.00403 0.00888 0.00197
|
|
196 15G+2 -0.00012 0.00012 0.00024 0.00104 0.00741
|
|
197 15G-2 -0.00347 -0.00347 0.00000 -0.00422 0.00059
|
|
198 15G+3 0.00126 -0.00193 -0.00523 -0.00022 0.00523
|
|
199 15G-3 0.00193 -0.00126 -0.00523 0.00165 0.00497
|
|
200 15G+4 -0.00016 -0.00016 0.00000 0.00566 -0.00079
|
|
201 15G-4 -0.00562 0.00562 0.00545 -0.00133 -0.00950
|
|
202 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
203 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
204 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
205 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
206 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
207 6PX 0.00000 0.00520 -0.00520 -0.00056 0.00139
|
|
208 6PY 0.00520 0.00000 -0.00520 0.00092 0.00118
|
|
209 6PZ -0.00520 0.00520 0.00000 -0.00148 0.00021
|
|
210 7PX 0.00000 -0.00893 0.00893 0.00718 -0.01773
|
|
211 7PY -0.00893 0.00000 0.00893 -0.01176 -0.01508
|
|
212 7PZ 0.00893 -0.00893 0.00000 0.01894 -0.00265
|
|
213 8PX 0.00000 0.06884 -0.06884 -0.16403 0.40496
|
|
214 8PY 0.06884 0.00000 -0.06884 0.26869 0.34453
|
|
215 8PZ -0.06884 0.06884 0.00000 -0.43272 0.06042
|
|
216 9PX 0.00000 -0.66102 0.66102 0.36003 -0.88883
|
|
217 9PY -0.66102 0.00000 0.66102 -0.58974 -0.75621
|
|
218 9PZ 0.66102 -0.66102 0.00000 0.94977 -0.13262
|
|
219 10D 0 0.02909 -0.02909 0.00000 -0.01224 0.00171
|
|
220 10D+1 0.01063 0.00000 -0.01063 -0.01340 -0.01719
|
|
221 10D-1 0.00000 0.01063 -0.01063 0.00818 -0.02020
|
|
222 10D+2 0.01679 0.01679 -0.03359 -0.00171 -0.01224
|
|
223 10D-2 -0.01063 0.01063 0.00000 0.02159 -0.00301
|
|
224 11D 0 -0.14238 0.14238 0.00000 -0.00225 0.00031
|
|
225 11D+1 -0.04166 0.00000 0.04166 0.07993 0.10249
|
|
226 11D-1 0.00000 -0.04166 0.04166 -0.04880 0.12047
|
|
227 11D+2 -0.08220 -0.08220 0.16441 -0.00031 -0.00225
|
|
228 11D-2 0.04166 -0.04166 0.00000 -0.12873 0.01797
|
|
229 12D 0 0.84130 -0.84130 0.00000 -0.84356 0.11779
|
|
230 12D+1 0.05352 0.00000 -0.05352 -0.27431 -0.35174
|
|
231 12D-1 0.00000 0.05352 -0.05352 0.16746 -0.41343
|
|
232 12D+2 0.48573 0.48573 -0.97145 -0.11779 -0.84356
|
|
233 12D-2 -0.05352 0.05352 0.00000 0.44177 -0.06169
|
|
234 13F 0 -0.00153 0.00153 0.00000 0.00187 -0.00026
|
|
235 13F+1 0.00930 -0.00015 0.00173 0.00460 0.00311
|
|
236 13F-1 -0.00015 0.00930 0.00173 -0.00357 0.00425
|
|
237 13F+2 0.00100 0.00100 0.01176 -0.00095 -0.00681
|
|
238 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 13F+3 0.00720 0.00182 -0.00060 0.00446 0.00019
|
|
240 13F-3 -0.00182 -0.00720 0.00060 0.00424 -0.00141
|
|
241 14F 0 0.04292 -0.04292 0.00000 -0.13000 0.01815
|
|
242 14F+1 -0.08210 0.03311 -0.01945 0.04925 -0.06678
|
|
243 14F-1 0.03311 -0.08210 -0.01945 -0.06566 -0.05073
|
|
244 14F+2 0.00864 0.00864 -0.10386 -0.00360 -0.02577
|
|
245 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
246 14F+3 -0.06360 -0.02864 0.03922 -0.02419 0.10216
|
|
247 14F-3 0.02864 0.06360 -0.03922 -0.05125 -0.09163
|
|
248 15G 0 -0.00013 0.00013 0.00000 -0.00478 0.00067
|
|
249 15G+1 -0.00649 0.00510 -0.00403 0.00800 -0.00433
|
|
250 15G-1 0.00510 -0.00649 -0.00403 -0.00888 -0.00197
|
|
251 15G+2 0.00012 0.00012 -0.00024 0.00104 0.00741
|
|
252 15G-2 -0.00347 0.00347 0.00000 0.00422 -0.00059
|
|
253 15G+3 -0.00126 -0.00193 0.00523 -0.00022 0.00523
|
|
254 15G-3 0.00193 0.00126 -0.00523 -0.00165 -0.00497
|
|
255 15G+4 0.00016 -0.00016 0.00000 0.00566 -0.00079
|
|
256 15G-4 -0.00562 -0.00562 0.00545 0.00133 0.00950
|
|
257 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
260 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
261 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
262 6PX 0.00000 0.00520 0.00520 0.00056 -0.00139
|
|
263 6PY 0.00520 0.00000 0.00520 -0.00092 -0.00118
|
|
264 6PZ 0.00520 -0.00520 0.00000 -0.00148 0.00021
|
|
265 7PX 0.00000 -0.00893 -0.00893 -0.00718 0.01773
|
|
266 7PY -0.00893 0.00000 -0.00893 0.01176 0.01508
|
|
267 7PZ -0.00893 0.00893 0.00000 0.01894 -0.00265
|
|
268 8PX 0.00000 0.06884 0.06884 0.16403 -0.40496
|
|
269 8PY 0.06884 0.00000 0.06884 -0.26869 -0.34453
|
|
270 8PZ 0.06884 -0.06884 0.00000 -0.43272 0.06042
|
|
271 9PX 0.00000 -0.66102 -0.66102 -0.36003 0.88883
|
|
272 9PY -0.66102 0.00000 -0.66102 0.58974 0.75621
|
|
273 9PZ -0.66102 0.66102 0.00000 0.94977 -0.13262
|
|
274 10D 0 -0.02909 0.02909 0.00000 -0.01224 0.00171
|
|
275 10D+1 0.01063 0.00000 0.01063 0.01340 0.01719
|
|
276 10D-1 0.00000 0.01063 0.01063 -0.00818 0.02020
|
|
277 10D+2 -0.01679 -0.01679 -0.03359 -0.00171 -0.01224
|
|
278 10D-2 0.01063 -0.01063 0.00000 0.02159 -0.00301
|
|
279 11D 0 0.14238 -0.14238 0.00000 -0.00225 0.00031
|
|
280 11D+1 -0.04166 0.00000 -0.04166 -0.07993 -0.10249
|
|
281 11D-1 0.00000 -0.04166 -0.04166 0.04880 -0.12047
|
|
282 11D+2 0.08220 0.08220 0.16441 -0.00031 -0.00225
|
|
283 11D-2 -0.04166 0.04166 0.00000 -0.12873 0.01797
|
|
284 12D 0 -0.84130 0.84130 0.00000 -0.84356 0.11779
|
|
285 12D+1 0.05352 0.00000 0.05352 0.27431 0.35174
|
|
286 12D-1 0.00000 0.05352 0.05352 -0.16746 0.41343
|
|
287 12D+2 -0.48573 -0.48573 -0.97145 -0.11779 -0.84356
|
|
288 12D-2 0.05352 -0.05352 0.00000 0.44177 -0.06169
|
|
289 13F 0 0.00153 -0.00153 0.00000 0.00187 -0.00026
|
|
290 13F+1 0.00930 -0.00015 -0.00173 -0.00460 -0.00311
|
|
291 13F-1 -0.00015 0.00930 -0.00173 0.00357 -0.00425
|
|
292 13F+2 -0.00100 -0.00100 0.01176 -0.00095 -0.00681
|
|
293 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
294 13F+3 0.00720 0.00182 0.00060 -0.00446 -0.00019
|
|
295 13F-3 -0.00182 -0.00720 -0.00060 -0.00424 0.00141
|
|
296 14F 0 -0.04292 0.04292 0.00000 -0.13000 0.01815
|
|
297 14F+1 -0.08210 0.03311 0.01945 -0.04925 0.06678
|
|
298 14F-1 0.03311 -0.08210 0.01945 0.06566 0.05073
|
|
299 14F+2 -0.00864 -0.00864 -0.10386 -0.00360 -0.02577
|
|
300 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
301 14F+3 -0.06360 -0.02864 -0.03922 0.02419 -0.10216
|
|
302 14F-3 0.02864 0.06360 0.03922 0.05125 0.09163
|
|
303 15G 0 0.00013 -0.00013 0.00000 -0.00478 0.00067
|
|
304 15G+1 -0.00649 0.00510 0.00403 -0.00800 0.00433
|
|
305 15G-1 0.00510 -0.00649 0.00403 0.00888 0.00197
|
|
306 15G+2 -0.00012 -0.00012 -0.00024 0.00104 0.00741
|
|
307 15G-2 0.00347 -0.00347 0.00000 0.00422 -0.00059
|
|
308 15G+3 -0.00126 -0.00193 -0.00523 0.00022 -0.00523
|
|
309 15G-3 0.00193 0.00126 0.00523 0.00165 0.00497
|
|
310 15G+4 -0.00016 0.00016 0.00000 0.00566 -0.00079
|
|
311 15G-4 0.00562 0.00562 0.00545 0.00133 0.00950
|
|
56 57 58 59 60
|
|
(T2)--V (T2)--V (T2)--V (A1)--V (E)--V
|
|
Eigenvalues -- 1.90418 1.90418 1.90418 2.08268 2.08593
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.05391 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.32656 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.96463 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -6.46198 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 67.14189 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 23.08612 0.00000
|
|
7 7PX 0.00000 0.00000 0.03388 0.00000 0.00000
|
|
8 7PY 0.00000 0.03388 0.00000 0.00000 0.00000
|
|
9 7PZ 0.03388 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 -0.42466 0.00000 0.00000
|
|
11 8PY 0.00000 -0.42466 0.00000 0.00000 0.00000
|
|
12 8PZ -0.42466 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 7.71354 0.00000 0.00000
|
|
14 9PY 0.00000 7.71354 0.00000 0.00000 0.00000
|
|
15 9PZ 7.71354 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 12.42682 0.00000 0.00000
|
|
17 10PY 0.00000 12.42682 0.00000 0.00000 0.00000
|
|
18 10PZ 12.42682 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 -1.20873 0.00000 0.00000
|
|
20 11PY 0.00000 -1.20873 0.00000 0.00000 0.00000
|
|
21 11PZ -1.20873 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00462
|
|
23 12D+1 0.00000 -0.00463 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 -0.00463 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00015
|
|
26 12D-2 -0.00463 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 -0.30422
|
|
28 13D+1 0.00000 -0.09751 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 -0.09751 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 -0.00963
|
|
31 13D-2 -0.09751 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 6.66694
|
|
33 14D+1 0.00000 8.45062 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 8.45062 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.21104
|
|
36 14D-2 8.45062 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 7.73497
|
|
38 15D+1 0.00000 4.38788 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 4.38788 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.24485
|
|
41 15D-2 4.38788 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.09244 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 -0.05661 0.00000 0.00000
|
|
44 16F-1 0.00000 -0.05661 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 -0.08529 0.00000
|
|
47 16F+3 0.00000 0.00000 0.07308 0.00000 0.00000
|
|
48 16F-3 0.00000 -0.07308 0.00000 0.00000 0.00000
|
|
49 17F 0 -1.05644 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.64694 0.00000 0.00000
|
|
51 17F-1 0.00000 0.64694 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 1.63589 0.00000
|
|
54 17F+3 0.00000 0.00000 -0.83519 0.00000 0.00000
|
|
55 17F-3 0.00000 0.83519 0.00000 0.00000 0.00000
|
|
56 18F 0 -2.73436 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 1.67445 0.00000 0.00000
|
|
58 18F-1 0.00000 1.67445 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 3.84444 0.00000
|
|
61 18F+3 0.00000 0.00000 -2.16170 0.00000 0.00000
|
|
62 18F-3 0.00000 2.16170 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 -0.02953 -0.01815
|
|
64 19G+1 0.00000 -0.00253 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 -0.00253 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00089
|
|
67 19G-2 0.00715 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 -0.00669 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00669 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 -0.02496 0.02147
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 -0.45598 -0.28486
|
|
73 20G+1 0.00000 -0.04347 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 -0.04347 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.01397
|
|
76 20G-2 0.12294 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 -0.11500 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.11500 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 -0.38538 0.33705
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.04372 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 -0.03161 0.00000 0.00000
|
|
83 21H-1 0.00000 -0.03161 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 0.16691
|
|
86 21H+3 0.00000 0.00000 -0.09615 0.00000 0.00000
|
|
87 21H-3 0.00000 0.09615 0.00000 0.00000 0.00000
|
|
88 21H+4 -0.09212 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00528
|
|
90 21H+5 0.00000 0.00000 0.01246 0.00000 0.00000
|
|
91 21H-5 0.00000 0.01246 0.00000 0.00000 0.00000
|
|
92 2 H 1S -0.00845 -0.00845 -0.00845 -0.01730 0.00000
|
|
93 2S 0.35716 0.35716 0.35716 0.57488 0.00000
|
|
94 3S -7.37077 -7.37077 -7.37077 -9.91759 0.00000
|
|
95 4S -9.83481 -9.83481 -9.83481 -14.76801 0.00000
|
|
96 5S 0.98621 0.98621 0.98621 -0.88233 0.00000
|
|
97 6PX -0.00189 -0.00189 -0.01050 0.00442 0.00384
|
|
98 6PY -0.00189 -0.01050 -0.00189 0.00442 0.00429
|
|
99 6PZ -0.01050 -0.00189 -0.00189 0.00442 -0.00813
|
|
100 7PX -0.00358 -0.00358 -0.03215 -0.08216 -0.04987
|
|
101 7PY -0.00358 -0.03215 -0.00358 -0.08216 -0.05566
|
|
102 7PZ -0.03215 -0.00358 -0.00358 -0.08216 0.10553
|
|
103 8PX 1.39422 1.39422 1.83944 2.08010 0.43449
|
|
104 8PY 1.39422 1.83944 1.39422 2.08010 0.48489
|
|
105 8PZ 1.83944 1.39422 1.39422 2.08010 -0.91938
|
|
106 9PX 2.11900 2.11900 4.02684 4.02099 1.83383
|
|
107 9PY 2.11900 4.02684 2.11900 4.02099 2.04658
|
|
108 9PZ 4.02684 2.11900 2.11900 4.02099 -3.88040
|
|
109 10D 0 0.01566 -0.00783 -0.00783 0.00000 -0.00710
|
|
110 10D+1 0.00552 0.01732 0.00552 0.01164 0.00159
|
|
111 10D-1 0.00552 0.00552 0.01732 0.01164 0.00143
|
|
112 10D+2 0.00000 -0.01357 0.01357 0.00000 -0.00022
|
|
113 10D-2 0.01732 0.00552 0.00552 0.01164 -0.00302
|
|
114 11D 0 -0.09481 0.04741 0.04741 0.00000 0.08486
|
|
115 11D+1 -0.13034 -0.17515 -0.13034 -0.18026 -0.00093
|
|
116 11D-1 -0.13034 -0.13034 -0.17515 -0.18026 -0.00084
|
|
117 11D+2 0.00000 0.08211 -0.08211 0.00000 0.00269
|
|
118 11D-2 -0.17515 -0.13034 -0.13034 -0.18026 0.00177
|
|
119 12D 0 -0.64198 0.32099 0.32099 0.00000 1.84181
|
|
120 12D+1 -1.09167 0.14471 -1.09167 -1.00749 0.78083
|
|
121 12D-1 -1.09167 -1.09167 0.14471 -1.00749 0.69966
|
|
122 12D+2 0.00000 0.55597 -0.55597 0.00000 0.05830
|
|
123 12D-2 0.14471 -1.09167 -1.09167 -1.00749 -1.48048
|
|
124 13F 0 -0.00404 -0.00379 -0.00379 -0.00759 -0.00163
|
|
125 13F+1 -0.00150 0.00614 0.00248 0.00465 0.00662
|
|
126 13F-1 -0.00150 0.00248 0.00614 0.00465 0.00631
|
|
127 13F+2 0.00000 0.00483 -0.00483 0.00000 0.00032
|
|
128 13F-2 0.00510 0.00510 0.00510 0.01341 0.00000
|
|
129 13F+3 -0.00596 -0.00004 -0.00320 -0.00600 0.00610
|
|
130 13F-3 0.00596 0.00320 0.00004 0.00600 -0.00597
|
|
131 14F 0 0.01820 -0.07017 -0.07017 -0.07522 -0.10198
|
|
132 14F+1 0.16310 -0.07715 -0.01115 0.04606 -0.27163
|
|
133 14F-1 0.16310 -0.01115 -0.07715 0.04606 -0.26637
|
|
134 14F+2 0.00000 -0.15195 0.15195 0.00000 -0.01099
|
|
135 14F-2 0.10085 0.10085 0.10085 0.16457 0.00000
|
|
136 14F+3 0.03757 -0.14853 0.01439 -0.05946 -0.14945
|
|
137 14F-3 -0.03757 -0.01439 0.14853 0.05946 0.13829
|
|
138 15G 0 0.00588 -0.00064 -0.00064 0.00580 -0.00882
|
|
139 15G+1 -0.00654 0.00403 0.00490 0.00314 0.01223
|
|
140 15G-1 -0.00654 0.00490 0.00403 0.00314 0.01226
|
|
141 15G+2 0.00000 0.00583 -0.00583 0.00000 0.00043
|
|
142 15G-2 -0.01140 0.00231 0.00231 -0.00887 0.01598
|
|
143 15G+3 0.00000 0.01067 -0.00432 0.00829 0.00439
|
|
144 15G-3 0.00000 0.00432 -0.01067 -0.00829 -0.00344
|
|
145 15G+4 -0.00384 0.00387 0.00387 0.00490 0.01044
|
|
146 15G-4 0.00000 0.00612 -0.00612 0.00000 0.00037
|
|
147 3 H 1S -0.00845 0.00845 0.00845 -0.01730 0.00000
|
|
148 2S 0.35716 -0.35716 -0.35716 0.57488 0.00000
|
|
149 3S -7.37077 7.37077 7.37077 -9.91759 0.00000
|
|
150 4S -9.83481 9.83481 9.83481 -14.76801 0.00000
|
|
151 5S 0.98621 -0.98621 -0.98621 -0.88233 0.00000
|
|
152 6PX 0.00189 -0.00189 -0.01050 -0.00442 -0.00384
|
|
153 6PY 0.00189 -0.01050 -0.00189 -0.00442 -0.00429
|
|
154 6PZ -0.01050 0.00189 0.00189 0.00442 -0.00813
|
|
155 7PX 0.00358 -0.00358 -0.03215 0.08216 0.04987
|
|
156 7PY 0.00358 -0.03215 -0.00358 0.08216 0.05566
|
|
157 7PZ -0.03215 0.00358 0.00358 -0.08216 0.10553
|
|
158 8PX -1.39422 1.39422 1.83944 -2.08010 -0.43449
|
|
159 8PY -1.39422 1.83944 1.39422 -2.08010 -0.48489
|
|
160 8PZ 1.83944 -1.39422 -1.39422 2.08010 -0.91938
|
|
161 9PX -2.11900 2.11900 4.02684 -4.02099 -1.83383
|
|
162 9PY -2.11900 4.02684 2.11900 -4.02099 -2.04658
|
|
163 9PZ 4.02684 -2.11900 -2.11900 4.02099 -3.88040
|
|
164 10D 0 0.01566 0.00783 0.00783 0.00000 -0.00710
|
|
165 10D+1 -0.00552 0.01732 0.00552 -0.01164 -0.00159
|
|
166 10D-1 -0.00552 0.00552 0.01732 -0.01164 -0.00143
|
|
167 10D+2 0.00000 0.01357 -0.01357 0.00000 -0.00022
|
|
168 10D-2 0.01732 -0.00552 -0.00552 0.01164 -0.00302
|
|
169 11D 0 -0.09481 -0.04741 -0.04741 0.00000 0.08486
|
|
170 11D+1 0.13034 -0.17515 -0.13034 0.18026 0.00093
|
|
171 11D-1 0.13034 -0.13034 -0.17515 0.18026 0.00084
|
|
172 11D+2 0.00000 -0.08211 0.08211 0.00000 0.00269
|
|
173 11D-2 -0.17515 0.13034 0.13034 -0.18026 0.00177
|
|
174 12D 0 -0.64198 -0.32099 -0.32099 0.00000 1.84181
|
|
175 12D+1 1.09167 0.14471 -1.09167 1.00749 -0.78083
|
|
176 12D-1 1.09167 -1.09167 0.14471 1.00749 -0.69966
|
|
177 12D+2 0.00000 -0.55597 0.55597 0.00000 0.05830
|
|
178 12D-2 0.14471 1.09167 1.09167 -1.00749 -1.48048
|
|
179 13F 0 -0.00404 0.00379 0.00379 -0.00759 -0.00163
|
|
180 13F+1 0.00150 0.00614 0.00248 -0.00465 -0.00662
|
|
181 13F-1 0.00150 0.00248 0.00614 -0.00465 -0.00631
|
|
182 13F+2 0.00000 -0.00483 0.00483 0.00000 0.00032
|
|
183 13F-2 0.00510 -0.00510 -0.00510 0.01341 0.00000
|
|
184 13F+3 0.00596 -0.00004 -0.00320 0.00600 -0.00610
|
|
185 13F-3 -0.00596 0.00320 0.00004 -0.00600 0.00597
|
|
186 14F 0 0.01820 0.07017 0.07017 -0.07522 -0.10198
|
|
187 14F+1 -0.16310 -0.07715 -0.01115 -0.04606 0.27163
|
|
188 14F-1 -0.16310 -0.01115 -0.07715 -0.04606 0.26637
|
|
189 14F+2 0.00000 0.15195 -0.15195 0.00000 -0.01099
|
|
190 14F-2 0.10085 -0.10085 -0.10085 0.16457 0.00000
|
|
191 14F+3 -0.03757 -0.14853 0.01439 0.05946 0.14945
|
|
192 14F-3 0.03757 -0.01439 0.14853 -0.05946 -0.13829
|
|
193 15G 0 0.00588 0.00064 0.00064 0.00580 -0.00882
|
|
194 15G+1 0.00654 0.00403 0.00490 -0.00314 -0.01223
|
|
195 15G-1 0.00654 0.00490 0.00403 -0.00314 -0.01226
|
|
196 15G+2 0.00000 -0.00583 0.00583 0.00000 0.00043
|
|
197 15G-2 -0.01140 -0.00231 -0.00231 -0.00887 0.01598
|
|
198 15G+3 0.00000 0.01067 -0.00432 -0.00829 -0.00439
|
|
199 15G-3 0.00000 0.00432 -0.01067 0.00829 0.00344
|
|
200 15G+4 -0.00384 -0.00387 -0.00387 0.00490 0.01044
|
|
201 15G-4 0.00000 -0.00612 0.00612 0.00000 0.00037
|
|
202 4 H 1S 0.00845 0.00845 -0.00845 -0.01730 0.00000
|
|
203 2S -0.35716 -0.35716 0.35716 0.57488 0.00000
|
|
204 3S 7.37077 7.37077 -7.37077 -9.91759 0.00000
|
|
205 4S 9.83481 9.83481 -9.83481 -14.76801 0.00000
|
|
206 5S -0.98621 -0.98621 0.98621 -0.88233 0.00000
|
|
207 6PX 0.00189 0.00189 -0.01050 0.00442 0.00384
|
|
208 6PY -0.00189 -0.01050 0.00189 -0.00442 -0.00429
|
|
209 6PZ -0.01050 -0.00189 0.00189 -0.00442 0.00813
|
|
210 7PX 0.00358 0.00358 -0.03215 -0.08216 -0.04987
|
|
211 7PY -0.00358 -0.03215 0.00358 0.08216 0.05566
|
|
212 7PZ -0.03215 -0.00358 0.00358 0.08216 -0.10553
|
|
213 8PX -1.39422 -1.39422 1.83944 2.08010 0.43449
|
|
214 8PY 1.39422 1.83944 -1.39422 -2.08010 -0.48489
|
|
215 8PZ 1.83944 1.39422 -1.39422 -2.08010 0.91938
|
|
216 9PX -2.11900 -2.11900 4.02684 4.02099 1.83383
|
|
217 9PY 2.11900 4.02684 -2.11900 -4.02099 -2.04658
|
|
218 9PZ 4.02684 2.11900 -2.11900 -4.02099 3.88040
|
|
219 10D 0 -0.01566 0.00783 -0.00783 0.00000 -0.00710
|
|
220 10D+1 0.00552 0.01732 -0.00552 -0.01164 -0.00159
|
|
221 10D-1 -0.00552 -0.00552 0.01732 0.01164 0.00143
|
|
222 10D+2 0.00000 0.01357 0.01357 0.00000 -0.00022
|
|
223 10D-2 0.01732 0.00552 -0.00552 -0.01164 0.00302
|
|
224 11D 0 0.09481 -0.04741 0.04741 0.00000 0.08486
|
|
225 11D+1 -0.13034 -0.17515 0.13034 0.18026 0.00093
|
|
226 11D-1 0.13034 0.13034 -0.17515 -0.18026 -0.00084
|
|
227 11D+2 0.00000 -0.08211 -0.08211 0.00000 0.00269
|
|
228 11D-2 -0.17515 -0.13034 0.13034 0.18026 -0.00177
|
|
229 12D 0 0.64198 -0.32099 0.32099 0.00000 1.84181
|
|
230 12D+1 -1.09167 0.14471 1.09167 1.00749 -0.78083
|
|
231 12D-1 1.09167 1.09167 0.14471 -1.00749 0.69966
|
|
232 12D+2 0.00000 -0.55597 -0.55597 0.00000 0.05830
|
|
233 12D-2 0.14471 -1.09167 1.09167 1.00749 1.48048
|
|
234 13F 0 -0.00404 -0.00379 0.00379 0.00759 0.00163
|
|
235 13F+1 0.00150 -0.00614 0.00248 0.00465 0.00662
|
|
236 13F-1 -0.00150 0.00248 -0.00614 -0.00465 -0.00631
|
|
237 13F+2 0.00000 0.00483 0.00483 0.00000 -0.00032
|
|
238 13F-2 -0.00510 -0.00510 0.00510 0.01341 0.00000
|
|
239 13F+3 0.00596 0.00004 -0.00320 -0.00600 0.00610
|
|
240 13F-3 0.00596 0.00320 -0.00004 -0.00600 0.00597
|
|
241 14F 0 0.01820 -0.07017 0.07017 0.07522 0.10198
|
|
242 14F+1 -0.16310 0.07715 -0.01115 0.04606 -0.27163
|
|
243 14F-1 0.16310 -0.01115 0.07715 -0.04606 0.26637
|
|
244 14F+2 0.00000 -0.15195 -0.15195 0.00000 0.01099
|
|
245 14F-2 -0.10085 -0.10085 0.10085 0.16457 0.00000
|
|
246 14F+3 -0.03757 0.14853 0.01439 -0.05946 -0.14945
|
|
247 14F-3 -0.03757 -0.01439 -0.14853 -0.05946 -0.13829
|
|
248 15G 0 -0.00588 0.00064 -0.00064 0.00580 -0.00882
|
|
249 15G+1 -0.00654 0.00403 -0.00490 -0.00314 -0.01223
|
|
250 15G-1 0.00654 -0.00490 0.00403 0.00314 0.01226
|
|
251 15G+2 0.00000 -0.00583 -0.00583 0.00000 0.00043
|
|
252 15G-2 -0.01140 0.00231 -0.00231 0.00887 -0.01598
|
|
253 15G+3 0.00000 0.01067 0.00432 -0.00829 -0.00439
|
|
254 15G-3 0.00000 -0.00432 -0.01067 -0.00829 -0.00344
|
|
255 15G+4 0.00384 -0.00387 0.00387 0.00490 0.01044
|
|
256 15G-4 0.00000 0.00612 0.00612 0.00000 -0.00037
|
|
257 5 H 1S 0.00845 -0.00845 0.00845 -0.01730 0.00000
|
|
258 2S -0.35716 0.35716 -0.35716 0.57488 0.00000
|
|
259 3S 7.37077 -7.37077 7.37077 -9.91759 0.00000
|
|
260 4S 9.83481 -9.83481 9.83481 -14.76801 0.00000
|
|
261 5S -0.98621 0.98621 -0.98621 -0.88233 0.00000
|
|
262 6PX -0.00189 0.00189 -0.01050 -0.00442 -0.00384
|
|
263 6PY 0.00189 -0.01050 0.00189 0.00442 0.00429
|
|
264 6PZ -0.01050 0.00189 -0.00189 -0.00442 0.00813
|
|
265 7PX -0.00358 0.00358 -0.03215 0.08216 0.04987
|
|
266 7PY 0.00358 -0.03215 0.00358 -0.08216 -0.05566
|
|
267 7PZ -0.03215 0.00358 -0.00358 0.08216 -0.10553
|
|
268 8PX 1.39422 -1.39422 1.83944 -2.08010 -0.43449
|
|
269 8PY -1.39422 1.83944 -1.39422 2.08010 0.48489
|
|
270 8PZ 1.83944 -1.39422 1.39422 -2.08010 0.91938
|
|
271 9PX 2.11900 -2.11900 4.02684 -4.02099 -1.83383
|
|
272 9PY -2.11900 4.02684 -2.11900 4.02099 2.04658
|
|
273 9PZ 4.02684 -2.11900 2.11900 -4.02099 3.88040
|
|
274 10D 0 -0.01566 -0.00783 0.00783 0.00000 -0.00710
|
|
275 10D+1 -0.00552 0.01732 -0.00552 0.01164 0.00159
|
|
276 10D-1 0.00552 -0.00552 0.01732 -0.01164 -0.00143
|
|
277 10D+2 0.00000 -0.01357 -0.01357 0.00000 -0.00022
|
|
278 10D-2 0.01732 -0.00552 0.00552 -0.01164 0.00302
|
|
279 11D 0 0.09481 0.04741 -0.04741 0.00000 0.08486
|
|
280 11D+1 0.13034 -0.17515 0.13034 -0.18026 -0.00093
|
|
281 11D-1 -0.13034 0.13034 -0.17515 0.18026 0.00084
|
|
282 11D+2 0.00000 0.08211 0.08211 0.00000 0.00269
|
|
283 11D-2 -0.17515 0.13034 -0.13034 0.18026 -0.00177
|
|
284 12D 0 0.64198 0.32099 -0.32099 0.00000 1.84181
|
|
285 12D+1 1.09167 0.14471 1.09167 -1.00749 0.78083
|
|
286 12D-1 -1.09167 1.09167 0.14471 1.00749 -0.69966
|
|
287 12D+2 0.00000 0.55597 0.55597 0.00000 0.05830
|
|
288 12D-2 0.14471 1.09167 -1.09167 1.00749 1.48048
|
|
289 13F 0 -0.00404 0.00379 -0.00379 0.00759 0.00163
|
|
290 13F+1 -0.00150 -0.00614 0.00248 -0.00465 -0.00662
|
|
291 13F-1 0.00150 0.00248 -0.00614 0.00465 0.00631
|
|
292 13F+2 0.00000 -0.00483 -0.00483 0.00000 -0.00032
|
|
293 13F-2 -0.00510 0.00510 -0.00510 0.01341 0.00000
|
|
294 13F+3 -0.00596 0.00004 -0.00320 0.00600 -0.00610
|
|
295 13F-3 -0.00596 0.00320 -0.00004 0.00600 -0.00597
|
|
296 14F 0 0.01820 0.07017 -0.07017 0.07522 0.10198
|
|
297 14F+1 0.16310 0.07715 -0.01115 -0.04606 0.27163
|
|
298 14F-1 -0.16310 -0.01115 0.07715 0.04606 -0.26637
|
|
299 14F+2 0.00000 0.15195 0.15195 0.00000 0.01099
|
|
300 14F-2 -0.10085 0.10085 -0.10085 0.16457 0.00000
|
|
301 14F+3 0.03757 0.14853 0.01439 0.05946 0.14945
|
|
302 14F-3 0.03757 -0.01439 -0.14853 0.05946 0.13829
|
|
303 15G 0 -0.00588 -0.00064 0.00064 0.00580 -0.00882
|
|
304 15G+1 0.00654 0.00403 -0.00490 0.00314 0.01223
|
|
305 15G-1 -0.00654 -0.00490 0.00403 -0.00314 -0.01226
|
|
306 15G+2 0.00000 0.00583 0.00583 0.00000 0.00043
|
|
307 15G-2 -0.01140 -0.00231 0.00231 0.00887 -0.01598
|
|
308 15G+3 0.00000 0.01067 0.00432 0.00829 0.00439
|
|
309 15G-3 0.00000 -0.00432 -0.01067 0.00829 0.00344
|
|
310 15G+4 0.00384 0.00387 -0.00387 0.00490 0.01044
|
|
311 15G-4 0.00000 -0.00612 -0.00612 0.00000 -0.00037
|
|
61 62 63 64 65
|
|
(E)--V (T2)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 2.08593 2.10890 2.10890 2.10890 2.18330
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 -0.06343 0.00000
|
|
8 7PY 0.00000 0.00000 -0.06343 0.00000 0.00000
|
|
9 7PZ 0.00000 -0.06343 0.00000 0.00000 0.17809
|
|
10 8PX 0.00000 0.00000 0.00000 -0.91286 0.00000
|
|
11 8PY 0.00000 0.00000 -0.91286 0.00000 0.00000
|
|
12 8PZ 0.00000 -0.91286 0.00000 0.00000 -1.48392
|
|
13 9PX 0.00000 0.00000 0.00000 14.35212 0.00000
|
|
14 9PY 0.00000 0.00000 14.35212 0.00000 0.00000
|
|
15 9PZ 0.00000 14.35212 0.00000 0.00000 14.48482
|
|
16 10PX 0.00000 0.00000 0.00000 15.60217 0.00000
|
|
17 10PY 0.00000 0.00000 15.60217 0.00000 0.00000
|
|
18 10PZ 0.00000 15.60217 0.00000 0.00000 25.47530
|
|
19 11PX 0.00000 0.00000 0.00000 0.83885 0.00000
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267 7PZ 0.00334 -0.12647 0.13672 -0.13672 0.09634
|
|
268 8PX 0.81076 1.88879 -1.88879 1.64207 2.11053
|
|
269 8PY 0.78165 -1.88879 1.64207 -1.88879 -2.11053
|
|
270 8PZ -0.02910 1.64207 -1.88879 1.88879 0.88971
|
|
271 9PX 3.42194 3.94897 -3.94897 3.53407 3.48574
|
|
272 9PY 3.29911 -3.94897 3.53407 -3.94897 -3.48574
|
|
273 9PZ -0.12283 3.53407 -3.94897 3.94897 0.55689
|
|
274 10D 0 0.00022 0.01883 0.00942 -0.00942 -0.00338
|
|
275 10D+1 0.00257 -0.01135 0.00128 -0.01135 -0.01902
|
|
276 10D-1 0.00266 0.01135 -0.01135 0.00128 0.01902
|
|
277 10D+2 -0.00710 0.00000 0.01631 0.01631 0.00000
|
|
278 10D-2 -0.00010 0.00128 -0.01135 0.01135 0.01253
|
|
279 11D 0 -0.00269 -0.10579 -0.05290 0.05290 -0.02997
|
|
280 11D+1 -0.00150 0.10913 -0.06913 0.10913 0.20385
|
|
281 11D-1 -0.00156 -0.10913 0.10913 -0.06913 -0.20385
|
|
282 11D+2 0.08486 0.00000 -0.09162 -0.09162 0.00000
|
|
283 11D-2 0.00006 -0.06913 0.10913 -0.10913 -0.20888
|
|
284 12D 0 -0.05830 -0.02317 -0.01159 0.01159 -1.55007
|
|
285 12D+1 1.25870 1.13351 -1.74440 1.13351 -0.12727
|
|
286 12D-1 1.30557 -1.13351 1.13351 -1.74440 0.12727
|
|
287 12D+2 1.84181 0.00000 -0.02007 -0.02007 0.00000
|
|
288 12D-2 -0.04686 -1.74440 1.13351 -1.13351 -1.22882
|
|
289 13F 0 -0.00005 -0.00230 0.00003 -0.00003 -0.00206
|
|
290 13F+1 -0.00468 0.00288 0.00284 0.00141 0.00696
|
|
291 13F-1 -0.00509 -0.00288 0.00141 0.00284 -0.00696
|
|
292 13F+2 -0.01017 0.00000 0.00362 0.00362 0.00000
|
|
293 13F-2 0.00000 -0.00451 0.00451 -0.00451 -0.01782
|
|
294 13F+3 -0.00181 0.00219 0.00224 -0.00181 -0.00407
|
|
295 13F-3 0.00219 0.00219 0.00181 -0.00224 -0.00407
|
|
296 14F 0 -0.00323 -0.12220 0.08550 -0.08550 -0.14657
|
|
297 14F+1 0.07468 -0.00424 -0.10895 0.07483 -0.16412
|
|
298 14F-1 0.09171 0.00424 0.07483 -0.10895 0.16412
|
|
299 14F+2 0.34729 0.00000 -0.07159 -0.07159 0.00000
|
|
300 14F-2 0.00000 -0.16794 0.16794 -0.16794 -0.00877
|
|
301 14F+3 0.17160 -0.11143 0.02375 -0.09661 -0.10230
|
|
302 14F-3 -0.18071 -0.11143 0.09661 -0.02375 -0.10230
|
|
303 15G 0 0.00028 -0.00541 0.00614 -0.00614 0.00382
|
|
304 15G+1 -0.00093 -0.00680 0.00183 0.00029 -0.01023
|
|
305 15G-1 -0.00016 0.00680 0.00029 0.00183 0.01023
|
|
306 15G+2 0.01367 0.00000 -0.00065 -0.00065 0.00000
|
|
307 15G-2 0.00051 -0.00518 0.00922 -0.00922 0.00839
|
|
308 15G+3 0.01488 -0.00728 0.00485 -0.00996 -0.00248
|
|
309 15G-3 -0.01512 -0.00728 0.00996 -0.00485 -0.00248
|
|
310 15G+4 -0.00033 -0.00556 0.00469 -0.00469 -0.01046
|
|
311 15G-4 -0.01163 0.00000 0.00379 0.00379 0.00000
|
|
66 67 68 69 70
|
|
(T2)--V (T2)--V (T1)--V (T1)--V (T1)--V
|
|
Eigenvalues -- 2.18330 2.18330 2.38837 2.38837 2.38837
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.17809 0.00000 0.00000 0.00000
|
|
8 7PY 0.17809 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 -1.48392 0.00000 0.00000 0.00000
|
|
11 8PY -1.48392 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 14.48482 0.00000 0.00000 0.00000
|
|
14 9PY 14.48482 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 25.47530 0.00000 0.00000 0.00000
|
|
17 10PY 25.47530 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 -0.19770 0.00000 0.00000 0.00000
|
|
20 11PY -0.19770 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 -0.00987 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 -0.00987 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 -0.01641 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 -0.01641 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 4.20512 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 4.20512 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 5.03341 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 5.03341 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 -0.00067 0.04455 0.00000 0.00000
|
|
44 16F-1 -0.00067 0.00000 0.00000 0.04455 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.05635
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00087 0.03451 0.00000 0.00000
|
|
48 16F-3 -0.00087 0.00000 0.00000 -0.03451 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.16353 -0.36435 0.00000 0.00000
|
|
51 17F-1 0.16353 0.00000 0.00000 -0.36435 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 -0.46087
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 -0.21112 -0.28223 0.00000 0.00000
|
|
55 17F-3 0.21112 0.00000 0.00000 0.28223 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.72966 1.09290 0.00000 0.00000
|
|
58 18F-1 0.72966 0.00000 0.00000 1.09290 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 1.38242
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 -0.94198 0.84655 0.00000 0.00000
|
|
62 18F-3 0.94198 0.00000 0.00000 -0.84655 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 -0.01224 0.00000 0.00000 -0.01084 0.00000
|
|
65 19G-1 0.00000 -0.01224 -0.01084 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 -0.03238 0.00000 0.00000 0.00410 0.00000
|
|
69 19G-3 0.00000 0.03238 -0.00410 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 -0.01159
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 -0.47193 0.00000 0.00000 0.02555 0.00000
|
|
74 20G-1 0.00000 -0.47193 0.02555 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 -1.24862 0.00000 0.00000 -0.00966 0.00000
|
|
78 20G-3 0.00000 1.24862 0.00966 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 0.02731
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 -0.08484 0.00705 0.00000 0.00000
|
|
83 21H-1 -0.08484 0.00000 0.00000 0.00705 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 -0.01065
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 -0.00181 -0.00326 0.00000 0.00000
|
|
87 21H-3 0.00181 0.00000 0.00000 0.00326 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 -0.08115 -0.00729 0.00000 0.00000
|
|
91 21H-5 -0.08115 0.00000 0.00000 -0.00729 0.00000
|
|
92 2 H 1S -0.00443 -0.00443 0.00000 0.00000 0.00000
|
|
93 2S 0.25786 0.25786 0.00000 0.00000 0.00000
|
|
94 3S -8.35258 -8.35258 0.00000 0.00000 0.00000
|
|
95 4S -12.81950 -12.81950 0.00000 0.00000 0.00000
|
|
96 5S 1.06411 1.06411 0.00000 0.00000 0.00000
|
|
97 6PX -0.00110 -0.01829 0.00000 0.01254 -0.01254
|
|
98 6PY -0.01829 -0.00110 0.01254 0.00000 0.01254
|
|
99 6PZ -0.00110 -0.00110 -0.01254 -0.01254 0.00000
|
|
100 7PX -0.03128 0.09634 0.00000 -0.06423 0.06423
|
|
101 7PY 0.09634 -0.03128 -0.06423 0.00000 -0.06423
|
|
102 7PZ -0.03128 -0.03128 0.06423 0.06423 0.00000
|
|
103 8PX 2.11053 0.88971 0.00000 0.44513 -0.44513
|
|
104 8PY 0.88971 2.11053 0.44513 0.00000 0.44513
|
|
105 8PZ 2.11053 2.11053 -0.44513 -0.44513 0.00000
|
|
106 9PX 3.48574 0.55689 0.00000 -0.52157 0.52157
|
|
107 9PY 0.55689 3.48574 -0.52157 0.00000 -0.52157
|
|
108 9PZ 3.48574 3.48574 0.52157 0.52157 0.00000
|
|
109 10D 0 -0.00169 -0.00169 -0.00661 -0.00661 0.00000
|
|
110 10D+1 0.01253 0.01902 -0.03228 0.00000 -0.03228
|
|
111 10D-1 0.01902 0.01253 0.00000 -0.03228 0.03228
|
|
112 10D+2 -0.00293 0.00293 -0.00382 0.00382 -0.00763
|
|
113 10D-2 0.01902 0.01902 0.03228 0.03228 0.00000
|
|
114 11D 0 -0.01499 -0.01499 0.03538 0.03538 0.00000
|
|
115 11D+1 -0.20888 -0.20385 0.16308 0.00000 0.16308
|
|
116 11D-1 -0.20385 -0.20888 0.00000 0.16308 -0.16308
|
|
117 11D+2 -0.02596 0.02596 0.02043 -0.02043 0.04086
|
|
118 11D-2 -0.20385 -0.20385 -0.16308 -0.16308 0.00000
|
|
119 12D 0 -0.77504 -0.77504 -0.29698 -0.29698 0.00000
|
|
120 12D+1 -1.22882 0.12727 -0.76218 0.00000 -0.76218
|
|
121 12D-1 0.12727 -1.22882 0.00000 -0.76218 0.76218
|
|
122 12D+2 -1.34240 1.34240 -0.17146 0.17146 -0.34292
|
|
123 12D-2 0.12727 0.12727 0.76218 0.76218 0.00000
|
|
124 13F 0 -0.00748 -0.00748 -0.00217 -0.00217 0.00000
|
|
125 13F+1 0.00220 0.00126 -0.00880 -0.00065 0.00201
|
|
126 13F-1 0.00126 0.00220 -0.00065 -0.00880 -0.00201
|
|
127 13F+2 -0.00301 0.00301 0.00087 -0.00087 -0.01114
|
|
128 13F-2 0.01782 0.01782 0.00000 0.00000 0.00000
|
|
129 13F+3 -0.00775 -0.00163 -0.00682 0.00225 -0.00119
|
|
130 13F-3 0.00163 0.00775 -0.00225 0.00682 -0.00119
|
|
131 14F 0 0.01963 0.01963 0.05115 0.05115 0.00000
|
|
132 14F+1 0.14008 0.08976 0.09289 0.04791 -0.01474
|
|
133 14F-1 0.08976 0.14008 0.04791 0.09289 0.01474
|
|
134 14F+2 0.19239 -0.19239 0.02098 -0.02098 0.11749
|
|
135 14F-2 0.00877 0.00877 0.00000 0.00000 0.00000
|
|
136 14F+3 0.13333 -0.11588 0.07195 -0.02759 0.05329
|
|
137 14F-3 0.11588 -0.13333 0.02759 -0.07195 0.05329
|
|
138 15G 0 0.00630 0.00630 0.00234 0.00234 0.00000
|
|
139 15G+1 -0.00297 -0.00603 -0.00626 -0.00772 0.00197
|
|
140 15G-1 -0.00603 -0.00297 -0.00772 -0.00626 -0.00197
|
|
141 15G+2 -0.00905 0.00905 -0.00210 0.00210 -0.00419
|
|
142 15G-2 -0.00594 -0.00594 -0.00608 -0.00608 0.00000
|
|
143 15G+3 -0.00785 0.00863 -0.00413 0.00292 -0.00724
|
|
144 15G-3 -0.00863 0.00785 -0.00292 0.00413 -0.00724
|
|
145 15G+4 -0.00152 -0.00152 -0.00277 -0.00277 0.00000
|
|
146 15G-4 -0.00869 0.00869 -0.00440 0.00440 -0.00826
|
|
147 3 H 1S 0.00443 0.00443 0.00000 0.00000 0.00000
|
|
148 2S -0.25786 -0.25786 0.00000 0.00000 0.00000
|
|
149 3S 8.35258 8.35258 0.00000 0.00000 0.00000
|
|
150 4S 12.81950 12.81950 0.00000 0.00000 0.00000
|
|
151 5S -1.06411 -1.06411 0.00000 0.00000 0.00000
|
|
152 6PX -0.00110 -0.01829 0.00000 0.01254 0.01254
|
|
153 6PY -0.01829 -0.00110 0.01254 0.00000 -0.01254
|
|
154 6PZ 0.00110 0.00110 0.01254 0.01254 0.00000
|
|
155 7PX -0.03128 0.09634 0.00000 -0.06423 -0.06423
|
|
156 7PY 0.09634 -0.03128 -0.06423 0.00000 0.06423
|
|
157 7PZ 0.03128 0.03128 -0.06423 -0.06423 0.00000
|
|
158 8PX 2.11053 0.88971 0.00000 0.44513 0.44513
|
|
159 8PY 0.88971 2.11053 0.44513 0.00000 -0.44513
|
|
160 8PZ -2.11053 -2.11053 0.44513 0.44513 0.00000
|
|
161 9PX 3.48574 0.55689 0.00000 -0.52157 -0.52157
|
|
162 9PY 0.55689 3.48574 -0.52157 0.00000 0.52157
|
|
163 9PZ -3.48574 -3.48574 -0.52157 -0.52157 0.00000
|
|
164 10D 0 0.00169 0.00169 0.00661 0.00661 0.00000
|
|
165 10D+1 0.01253 0.01902 -0.03228 0.00000 0.03228
|
|
166 10D-1 0.01902 0.01253 0.00000 -0.03228 -0.03228
|
|
167 10D+2 0.00293 -0.00293 0.00382 -0.00382 -0.00763
|
|
168 10D-2 -0.01902 -0.01902 -0.03228 -0.03228 0.00000
|
|
169 11D 0 0.01499 0.01499 -0.03538 -0.03538 0.00000
|
|
170 11D+1 -0.20888 -0.20385 0.16308 0.00000 -0.16308
|
|
171 11D-1 -0.20385 -0.20888 0.00000 0.16308 0.16308
|
|
172 11D+2 0.02596 -0.02596 -0.02043 0.02043 0.04086
|
|
173 11D-2 0.20385 0.20385 0.16308 0.16308 0.00000
|
|
174 12D 0 0.77504 0.77504 0.29698 0.29698 0.00000
|
|
175 12D+1 -1.22882 0.12727 -0.76218 0.00000 0.76218
|
|
176 12D-1 0.12727 -1.22882 0.00000 -0.76218 -0.76218
|
|
177 12D+2 1.34240 -1.34240 0.17146 -0.17146 -0.34292
|
|
178 12D-2 -0.12727 -0.12727 -0.76218 -0.76218 0.00000
|
|
179 13F 0 0.00748 0.00748 0.00217 0.00217 0.00000
|
|
180 13F+1 0.00220 0.00126 -0.00880 -0.00065 -0.00201
|
|
181 13F-1 0.00126 0.00220 -0.00065 -0.00880 0.00201
|
|
182 13F+2 0.00301 -0.00301 -0.00087 0.00087 -0.01114
|
|
183 13F-2 -0.01782 -0.01782 0.00000 0.00000 0.00000
|
|
184 13F+3 -0.00775 -0.00163 -0.00682 0.00225 0.00119
|
|
185 13F-3 0.00163 0.00775 -0.00225 0.00682 0.00119
|
|
186 14F 0 -0.01963 -0.01963 -0.05115 -0.05115 0.00000
|
|
187 14F+1 0.14008 0.08976 0.09289 0.04791 0.01474
|
|
188 14F-1 0.08976 0.14008 0.04791 0.09289 -0.01474
|
|
189 14F+2 -0.19239 0.19239 -0.02098 0.02098 0.11749
|
|
190 14F-2 -0.00877 -0.00877 0.00000 0.00000 0.00000
|
|
191 14F+3 0.13333 -0.11588 0.07195 -0.02759 -0.05329
|
|
192 14F-3 0.11588 -0.13333 0.02759 -0.07195 -0.05329
|
|
193 15G 0 -0.00630 -0.00630 -0.00234 -0.00234 0.00000
|
|
194 15G+1 -0.00297 -0.00603 -0.00626 -0.00772 -0.00197
|
|
195 15G-1 -0.00603 -0.00297 -0.00772 -0.00626 0.00197
|
|
196 15G+2 0.00905 -0.00905 0.00210 -0.00210 -0.00419
|
|
197 15G-2 0.00594 0.00594 0.00608 0.00608 0.00000
|
|
198 15G+3 -0.00785 0.00863 -0.00413 0.00292 0.00724
|
|
199 15G-3 -0.00863 0.00785 -0.00292 0.00413 0.00724
|
|
200 15G+4 0.00152 0.00152 0.00277 0.00277 0.00000
|
|
201 15G-4 0.00869 -0.00869 0.00440 -0.00440 -0.00826
|
|
202 4 H 1S 0.00443 -0.00443 0.00000 0.00000 0.00000
|
|
203 2S -0.25786 0.25786 0.00000 0.00000 0.00000
|
|
204 3S 8.35258 -8.35258 0.00000 0.00000 0.00000
|
|
205 4S 12.81950 -12.81950 0.00000 0.00000 0.00000
|
|
206 5S -1.06411 1.06411 0.00000 0.00000 0.00000
|
|
207 6PX 0.00110 -0.01829 0.00000 -0.01254 0.01254
|
|
208 6PY -0.01829 0.00110 -0.01254 0.00000 0.01254
|
|
209 6PZ -0.00110 0.00110 0.01254 -0.01254 0.00000
|
|
210 7PX 0.03128 0.09634 0.00000 0.06423 -0.06423
|
|
211 7PY 0.09634 0.03128 0.06423 0.00000 -0.06423
|
|
212 7PZ -0.03128 0.03128 -0.06423 0.06423 0.00000
|
|
213 8PX -2.11053 0.88971 0.00000 -0.44513 0.44513
|
|
214 8PY 0.88971 -2.11053 -0.44513 0.00000 0.44513
|
|
215 8PZ 2.11053 -2.11053 0.44513 -0.44513 0.00000
|
|
216 9PX -3.48574 0.55689 0.00000 0.52157 -0.52157
|
|
217 9PY 0.55689 -3.48574 0.52157 0.00000 -0.52157
|
|
218 9PZ 3.48574 -3.48574 -0.52157 0.52157 0.00000
|
|
219 10D 0 0.00169 -0.00169 -0.00661 0.00661 0.00000
|
|
220 10D+1 0.01253 -0.01902 0.03228 0.00000 -0.03228
|
|
221 10D-1 -0.01902 0.01253 0.00000 0.03228 -0.03228
|
|
222 10D+2 0.00293 0.00293 -0.00382 -0.00382 0.00763
|
|
223 10D-2 0.01902 -0.01902 -0.03228 0.03228 0.00000
|
|
224 11D 0 0.01499 -0.01499 0.03538 -0.03538 0.00000
|
|
225 11D+1 -0.20888 0.20385 -0.16308 0.00000 0.16308
|
|
226 11D-1 0.20385 -0.20888 0.00000 -0.16308 0.16308
|
|
227 11D+2 0.02596 0.02596 0.02043 0.02043 -0.04086
|
|
228 11D-2 -0.20385 0.20385 0.16308 -0.16308 0.00000
|
|
229 12D 0 0.77504 -0.77504 -0.29698 0.29698 0.00000
|
|
230 12D+1 -1.22882 -0.12727 0.76218 0.00000 -0.76218
|
|
231 12D-1 -0.12727 -1.22882 0.00000 0.76218 -0.76218
|
|
232 12D+2 1.34240 1.34240 -0.17146 -0.17146 0.34292
|
|
233 12D-2 0.12727 -0.12727 -0.76218 0.76218 0.00000
|
|
234 13F 0 -0.00748 0.00748 0.00217 -0.00217 0.00000
|
|
235 13F+1 -0.00220 0.00126 -0.00880 0.00065 -0.00201
|
|
236 13F-1 0.00126 -0.00220 0.00065 -0.00880 -0.00201
|
|
237 13F+2 -0.00301 -0.00301 -0.00087 -0.00087 -0.01114
|
|
238 13F-2 -0.01782 0.01782 0.00000 0.00000 0.00000
|
|
239 13F+3 0.00775 -0.00163 -0.00682 -0.00225 0.00119
|
|
240 13F-3 0.00163 -0.00775 0.00225 0.00682 -0.00119
|
|
241 14F 0 0.01963 -0.01963 -0.05115 0.05115 0.00000
|
|
242 14F+1 -0.14008 0.08976 0.09289 -0.04791 0.01474
|
|
243 14F-1 0.08976 -0.14008 -0.04791 0.09289 0.01474
|
|
244 14F+2 0.19239 0.19239 -0.02098 -0.02098 0.11749
|
|
245 14F-2 -0.00877 0.00877 0.00000 0.00000 0.00000
|
|
246 14F+3 -0.13333 -0.11588 0.07195 0.02759 -0.05329
|
|
247 14F-3 0.11588 0.13333 -0.02759 -0.07195 0.05329
|
|
248 15G 0 -0.00630 0.00630 0.00234 -0.00234 0.00000
|
|
249 15G+1 -0.00297 0.00603 0.00626 -0.00772 0.00197
|
|
250 15G-1 0.00603 -0.00297 -0.00772 0.00626 0.00197
|
|
251 15G+2 0.00905 0.00905 -0.00210 -0.00210 0.00419
|
|
252 15G-2 -0.00594 0.00594 0.00608 -0.00608 0.00000
|
|
253 15G+3 -0.00785 -0.00863 0.00413 0.00292 -0.00724
|
|
254 15G-3 0.00863 0.00785 -0.00292 -0.00413 0.00724
|
|
255 15G+4 0.00152 -0.00152 -0.00277 0.00277 0.00000
|
|
256 15G-4 -0.00869 -0.00869 0.00440 0.00440 -0.00826
|
|
257 5 H 1S -0.00443 0.00443 0.00000 0.00000 0.00000
|
|
258 2S 0.25786 -0.25786 0.00000 0.00000 0.00000
|
|
259 3S -8.35258 8.35258 0.00000 0.00000 0.00000
|
|
260 4S -12.81950 12.81950 0.00000 0.00000 0.00000
|
|
261 5S 1.06411 -1.06411 0.00000 0.00000 0.00000
|
|
262 6PX 0.00110 -0.01829 0.00000 -0.01254 -0.01254
|
|
263 6PY -0.01829 0.00110 -0.01254 0.00000 -0.01254
|
|
264 6PZ 0.00110 -0.00110 -0.01254 0.01254 0.00000
|
|
265 7PX 0.03128 0.09634 0.00000 0.06423 0.06423
|
|
266 7PY 0.09634 0.03128 0.06423 0.00000 0.06423
|
|
267 7PZ 0.03128 -0.03128 0.06423 -0.06423 0.00000
|
|
268 8PX -2.11053 0.88971 0.00000 -0.44513 -0.44513
|
|
269 8PY 0.88971 -2.11053 -0.44513 0.00000 -0.44513
|
|
270 8PZ -2.11053 2.11053 -0.44513 0.44513 0.00000
|
|
271 9PX -3.48574 0.55689 0.00000 0.52157 0.52157
|
|
272 9PY 0.55689 -3.48574 0.52157 0.00000 0.52157
|
|
273 9PZ -3.48574 3.48574 0.52157 -0.52157 0.00000
|
|
274 10D 0 -0.00169 0.00169 0.00661 -0.00661 0.00000
|
|
275 10D+1 0.01253 -0.01902 0.03228 0.00000 0.03228
|
|
276 10D-1 -0.01902 0.01253 0.00000 0.03228 0.03228
|
|
277 10D+2 -0.00293 -0.00293 0.00382 0.00382 0.00763
|
|
278 10D-2 -0.01902 0.01902 0.03228 -0.03228 0.00000
|
|
279 11D 0 -0.01499 0.01499 -0.03538 0.03538 0.00000
|
|
280 11D+1 -0.20888 0.20385 -0.16308 0.00000 -0.16308
|
|
281 11D-1 0.20385 -0.20888 0.00000 -0.16308 -0.16308
|
|
282 11D+2 -0.02596 -0.02596 -0.02043 -0.02043 -0.04086
|
|
283 11D-2 0.20385 -0.20385 -0.16308 0.16308 0.00000
|
|
284 12D 0 -0.77504 0.77504 0.29698 -0.29698 0.00000
|
|
285 12D+1 -1.22882 -0.12727 0.76218 0.00000 0.76218
|
|
286 12D-1 -0.12727 -1.22882 0.00000 0.76218 0.76218
|
|
287 12D+2 -1.34240 -1.34240 0.17146 0.17146 0.34292
|
|
288 12D-2 -0.12727 0.12727 0.76218 -0.76218 0.00000
|
|
289 13F 0 0.00748 -0.00748 -0.00217 0.00217 0.00000
|
|
290 13F+1 -0.00220 0.00126 -0.00880 0.00065 0.00201
|
|
291 13F-1 0.00126 -0.00220 0.00065 -0.00880 0.00201
|
|
292 13F+2 0.00301 0.00301 0.00087 0.00087 -0.01114
|
|
293 13F-2 0.01782 -0.01782 0.00000 0.00000 0.00000
|
|
294 13F+3 0.00775 -0.00163 -0.00682 -0.00225 -0.00119
|
|
295 13F-3 0.00163 -0.00775 0.00225 0.00682 0.00119
|
|
296 14F 0 -0.01963 0.01963 0.05115 -0.05115 0.00000
|
|
297 14F+1 -0.14008 0.08976 0.09289 -0.04791 -0.01474
|
|
298 14F-1 0.08976 -0.14008 -0.04791 0.09289 -0.01474
|
|
299 14F+2 -0.19239 -0.19239 0.02098 0.02098 0.11749
|
|
300 14F-2 0.00877 -0.00877 0.00000 0.00000 0.00000
|
|
301 14F+3 -0.13333 -0.11588 0.07195 0.02759 0.05329
|
|
302 14F-3 0.11588 0.13333 -0.02759 -0.07195 -0.05329
|
|
303 15G 0 0.00630 -0.00630 -0.00234 0.00234 0.00000
|
|
304 15G+1 -0.00297 0.00603 0.00626 -0.00772 -0.00197
|
|
305 15G-1 0.00603 -0.00297 -0.00772 0.00626 -0.00197
|
|
306 15G+2 -0.00905 -0.00905 0.00210 0.00210 0.00419
|
|
307 15G-2 0.00594 -0.00594 -0.00608 0.00608 0.00000
|
|
308 15G+3 -0.00785 -0.00863 0.00413 0.00292 0.00724
|
|
309 15G-3 0.00863 0.00785 -0.00292 -0.00413 -0.00724
|
|
310 15G+4 -0.00152 0.00152 0.00277 -0.00277 0.00000
|
|
311 15G-4 0.00869 0.00869 -0.00440 -0.00440 -0.00826
|
|
71 72 73 74 75
|
|
(T2)--V (T2)--V (T2)--V (A1)--V (T1)--V
|
|
Eigenvalues -- 2.46534 2.46534 2.46534 2.58439 2.65825
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00184 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.06658 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.57746 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -10.14361 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 24.08302 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.44300 0.00000
|
|
7 7PX 0.00000 0.00000 -0.05327 0.00000 0.00000
|
|
8 7PY -0.05327 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 -0.05327 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 -0.99955 0.00000 0.00000
|
|
11 8PY -0.99955 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 -0.99955 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 10.66978 0.00000 0.00000
|
|
14 9PY 10.66978 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 10.66978 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 1.47301 0.00000 0.00000
|
|
17 10PY 1.47301 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 1.47301 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.58171 0.00000 0.00000
|
|
20 11PY 0.58171 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.58171 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 -0.05833 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 -0.05833 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 -0.05833 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.28252 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.28252 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.28252 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 2.54375 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 2.54375 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 2.54375 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.01036 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.01036 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.01036 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 -0.02398 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.01468 0.00000 -0.07587
|
|
44 16F-1 0.01468 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 -0.11881 0.00000
|
|
47 16F+3 0.00000 0.00000 -0.01896 0.00000 -0.05877
|
|
48 16F-3 0.01896 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 -0.17842 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.10926 0.00000 0.57279
|
|
51 17F-1 0.10926 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 0.96024 0.00000
|
|
54 17F+3 0.00000 0.00000 -0.14105 0.00000 0.44368
|
|
55 17F-3 0.14105 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 -3.14869 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 1.92817 0.00000 3.37142
|
|
58 18F-1 1.92817 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 3.95653 0.00000
|
|
61 18F+3 0.00000 0.00000 -2.48926 0.00000 2.61149
|
|
62 18F-3 2.48926 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 -0.00185 0.00000
|
|
64 19G+1 -0.01612 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 -0.01612 0.00000 -0.02510
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.04558 0.00000 0.00000 0.00000
|
|
68 19G+3 -0.04264 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.04264 0.00000 -0.00949
|
|
70 19G+4 0.00000 0.00000 0.00000 -0.00157 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 -0.47080 0.00000
|
|
73 20G+1 -0.18281 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 -0.18281 0.00000 0.78260
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.51707 0.00000 0.00000 0.00000
|
|
77 20G+3 -0.48368 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.48368 0.00000 0.29580
|
|
79 20G+4 0.00000 0.00000 0.00000 -0.39790 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 -0.04800 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 -0.01671 0.00000 0.00999
|
|
83 21H-1 -0.01671 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 0.03417 0.00000 -0.00463
|
|
87 21H-3 -0.03417 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.01140 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 -0.03142 0.00000 -0.01035
|
|
91 21H-5 -0.03142 0.00000 0.00000 0.00000 0.00000
|
|
92 2 H 1S 0.00304 0.00304 0.00304 0.01085 0.00000
|
|
93 2S 0.36602 0.36602 0.36602 -0.37091 0.00000
|
|
94 3S -4.81472 -4.81472 -4.81472 -6.59745 0.00000
|
|
95 4S -1.98354 -1.98354 -1.98354 -0.92369 0.00000
|
|
96 5S -0.44166 -0.44166 -0.44166 0.22909 0.00000
|
|
97 6PX -0.00112 -0.00112 0.01480 0.00750 0.00000
|
|
98 6PY 0.01480 -0.00112 -0.00112 0.00750 0.03171
|
|
99 6PZ -0.00112 0.01480 -0.00112 0.00750 -0.03171
|
|
100 7PX -0.04379 -0.04379 -0.10376 -0.02412 0.00000
|
|
101 7PY -0.10376 -0.04379 -0.04379 -0.02412 -0.18452
|
|
102 7PZ -0.04379 -0.10376 -0.04379 -0.02412 0.18452
|
|
103 8PX 1.22322 1.22322 1.38081 1.48226 0.00000
|
|
104 8PY 1.38081 1.22322 1.22322 1.48226 1.71076
|
|
105 8PZ 1.22322 1.38081 1.22322 1.48226 -1.71076
|
|
106 9PX 1.21334 1.21334 1.01794 -0.31801 0.00000
|
|
107 9PY 1.01794 1.21334 1.21334 -0.31801 1.19863
|
|
108 9PZ 1.21334 1.01794 1.21334 -0.31801 -1.19863
|
|
109 10D 0 -0.00875 0.01749 -0.00875 0.00000 0.00342
|
|
110 10D+1 0.04401 -0.00470 -0.00470 0.01613 -0.01092
|
|
111 10D-1 -0.00470 -0.00470 0.04401 0.01613 0.00000
|
|
112 10D+2 -0.01515 0.00000 0.01515 0.00000 0.00198
|
|
113 10D-2 -0.00470 0.04401 -0.00470 0.01613 0.01092
|
|
114 11D 0 0.03502 -0.07004 0.03502 0.00000 0.02311
|
|
115 11D+1 -0.28225 -0.00530 -0.00530 -0.19236 0.09200
|
|
116 11D-1 -0.00530 -0.00530 -0.28225 -0.19236 0.00000
|
|
117 11D+2 0.06065 0.00000 -0.06065 0.00000 0.01334
|
|
118 11D-2 -0.00530 -0.28225 -0.00530 -0.19236 -0.09200
|
|
119 12D 0 -0.55411 1.10822 -0.55411 0.00000 1.44980
|
|
120 12D+1 -0.02351 -1.06938 -1.06938 0.51229 0.52180
|
|
121 12D-1 -1.06938 -1.06938 -0.02351 0.51229 0.00000
|
|
122 12D+2 -0.95975 0.00000 0.95975 0.00000 0.83704
|
|
123 12D-2 -1.06938 -0.02351 -1.06938 0.51229 -0.52180
|
|
124 13F 0 -0.00295 0.00787 -0.00295 -0.00882 -0.00095
|
|
125 13F+1 0.00164 0.00197 -0.00482 0.00540 -0.01283
|
|
126 13F-1 -0.00482 0.00197 0.00164 0.00540 -0.00072
|
|
127 13F+2 -0.00021 0.00000 0.00021 0.00000 -0.00018
|
|
128 13F-2 -0.00040 -0.00040 -0.00040 0.01475 0.00000
|
|
129 13F+3 -0.00246 -0.00220 0.00622 -0.00697 -0.00994
|
|
130 13F-3 -0.00622 0.00220 0.00246 0.00697 -0.00065
|
|
131 14F 0 -0.01336 -0.19029 -0.01336 0.03994 -0.03395
|
|
132 14F+1 0.06970 -0.05333 0.11653 -0.02446 -0.07836
|
|
133 14F-1 0.11653 -0.05333 0.06970 -0.02446 -0.10358
|
|
134 14F+2 0.07781 0.00000 -0.07781 0.00000 -0.10472
|
|
135 14F-2 0.13893 0.13893 0.13893 -0.05376 0.00000
|
|
136 14F+3 0.03709 -0.05821 -0.15044 0.03158 -0.06070
|
|
137 14F-3 0.15044 0.05821 -0.03709 -0.03158 0.03729
|
|
138 15G 0 0.00337 0.00306 0.00337 -0.00460 -0.00458
|
|
139 15G+1 0.00049 0.01098 -0.00472 -0.00165 0.00335
|
|
140 15G-1 -0.00472 0.01098 0.00049 -0.00165 0.00531
|
|
141 15G+2 -0.00027 0.00000 0.00027 0.00000 0.00409
|
|
142 15G-2 -0.00885 -0.00140 -0.00885 0.00467 0.00837
|
|
143 15G+3 0.00131 0.00532 0.01125 -0.00437 0.00768
|
|
144 15G-3 -0.01125 -0.00532 -0.00131 0.00437 0.00201
|
|
145 15G+4 0.00264 0.00300 0.00264 -0.00389 0.00542
|
|
146 15G-4 -0.00839 0.00000 0.00839 0.00000 0.00041
|
|
147 3 H 1S -0.00304 0.00304 -0.00304 0.01085 0.00000
|
|
148 2S -0.36602 0.36602 -0.36602 -0.37091 0.00000
|
|
149 3S 4.81472 -4.81472 4.81472 -6.59745 0.00000
|
|
150 4S 1.98354 -1.98354 1.98354 -0.92369 0.00000
|
|
151 5S 0.44166 -0.44166 0.44166 0.22909 0.00000
|
|
152 6PX -0.00112 0.00112 0.01480 -0.00750 0.00000
|
|
153 6PY 0.01480 0.00112 -0.00112 -0.00750 0.03171
|
|
154 6PZ 0.00112 0.01480 0.00112 0.00750 0.03171
|
|
155 7PX -0.04379 0.04379 -0.10376 0.02412 0.00000
|
|
156 7PY -0.10376 0.04379 -0.04379 0.02412 -0.18452
|
|
157 7PZ 0.04379 -0.10376 0.04379 -0.02412 -0.18452
|
|
158 8PX 1.22322 -1.22322 1.38081 -1.48226 0.00000
|
|
159 8PY 1.38081 -1.22322 1.22322 -1.48226 1.71076
|
|
160 8PZ -1.22322 1.38081 -1.22322 1.48226 1.71076
|
|
161 9PX 1.21334 -1.21334 1.01794 0.31801 0.00000
|
|
162 9PY 1.01794 -1.21334 1.21334 0.31801 1.19863
|
|
163 9PZ -1.21334 1.01794 -1.21334 -0.31801 1.19863
|
|
164 10D 0 0.00875 0.01749 0.00875 0.00000 -0.00342
|
|
165 10D+1 0.04401 0.00470 -0.00470 -0.01613 -0.01092
|
|
166 10D-1 -0.00470 0.00470 0.04401 -0.01613 0.00000
|
|
167 10D+2 0.01515 0.00000 -0.01515 0.00000 -0.00198
|
|
168 10D-2 0.00470 0.04401 0.00470 0.01613 -0.01092
|
|
169 11D 0 -0.03502 -0.07004 -0.03502 0.00000 -0.02311
|
|
170 11D+1 -0.28225 0.00530 -0.00530 0.19236 0.09200
|
|
171 11D-1 -0.00530 0.00530 -0.28225 0.19236 0.00000
|
|
172 11D+2 -0.06065 0.00000 0.06065 0.00000 -0.01334
|
|
173 11D-2 0.00530 -0.28225 0.00530 -0.19236 0.09200
|
|
174 12D 0 0.55411 1.10822 0.55411 0.00000 -1.44980
|
|
175 12D+1 -0.02351 1.06938 -1.06938 -0.51229 0.52180
|
|
176 12D-1 -1.06938 1.06938 -0.02351 -0.51229 0.00000
|
|
177 12D+2 0.95975 0.00000 -0.95975 0.00000 -0.83704
|
|
178 12D-2 1.06938 -0.02351 1.06938 0.51229 0.52180
|
|
179 13F 0 0.00295 0.00787 0.00295 -0.00882 0.00095
|
|
180 13F+1 0.00164 -0.00197 -0.00482 -0.00540 -0.01283
|
|
181 13F-1 -0.00482 -0.00197 0.00164 -0.00540 -0.00072
|
|
182 13F+2 0.00021 0.00000 -0.00021 0.00000 0.00018
|
|
183 13F-2 0.00040 -0.00040 0.00040 0.01475 0.00000
|
|
184 13F+3 -0.00246 0.00220 0.00622 0.00697 -0.00994
|
|
185 13F-3 -0.00622 -0.00220 0.00246 -0.00697 -0.00065
|
|
186 14F 0 0.01336 -0.19029 0.01336 0.03994 0.03395
|
|
187 14F+1 0.06970 0.05333 0.11653 0.02446 -0.07836
|
|
188 14F-1 0.11653 0.05333 0.06970 0.02446 -0.10358
|
|
189 14F+2 -0.07781 0.00000 0.07781 0.00000 0.10472
|
|
190 14F-2 -0.13893 0.13893 -0.13893 -0.05376 0.00000
|
|
191 14F+3 0.03709 0.05821 -0.15044 -0.03158 -0.06070
|
|
192 14F-3 0.15044 -0.05821 -0.03709 0.03158 0.03729
|
|
193 15G 0 -0.00337 0.00306 -0.00337 -0.00460 0.00458
|
|
194 15G+1 0.00049 -0.01098 -0.00472 0.00165 0.00335
|
|
195 15G-1 -0.00472 -0.01098 0.00049 0.00165 0.00531
|
|
196 15G+2 0.00027 0.00000 -0.00027 0.00000 -0.00409
|
|
197 15G-2 0.00885 -0.00140 0.00885 0.00467 -0.00837
|
|
198 15G+3 0.00131 -0.00532 0.01125 0.00437 0.00768
|
|
199 15G-3 -0.01125 0.00532 -0.00131 -0.00437 0.00201
|
|
200 15G+4 -0.00264 0.00300 -0.00264 -0.00389 -0.00542
|
|
201 15G-4 0.00839 0.00000 -0.00839 0.00000 -0.00041
|
|
202 4 H 1S -0.00304 -0.00304 0.00304 0.01085 0.00000
|
|
203 2S -0.36602 -0.36602 0.36602 -0.37091 0.00000
|
|
204 3S 4.81472 4.81472 -4.81472 -6.59745 0.00000
|
|
205 4S 1.98354 1.98354 -1.98354 -0.92369 0.00000
|
|
206 5S 0.44166 0.44166 -0.44166 0.22909 0.00000
|
|
207 6PX 0.00112 0.00112 0.01480 0.00750 0.00000
|
|
208 6PY 0.01480 -0.00112 0.00112 -0.00750 -0.03171
|
|
209 6PZ -0.00112 0.01480 0.00112 -0.00750 0.03171
|
|
210 7PX 0.04379 0.04379 -0.10376 -0.02412 0.00000
|
|
211 7PY -0.10376 -0.04379 0.04379 0.02412 0.18452
|
|
212 7PZ -0.04379 -0.10376 0.04379 0.02412 -0.18452
|
|
213 8PX -1.22322 -1.22322 1.38081 1.48226 0.00000
|
|
214 8PY 1.38081 1.22322 -1.22322 -1.48226 -1.71076
|
|
215 8PZ 1.22322 1.38081 -1.22322 -1.48226 1.71076
|
|
216 9PX -1.21334 -1.21334 1.01794 -0.31801 0.00000
|
|
217 9PY 1.01794 1.21334 -1.21334 0.31801 -1.19863
|
|
218 9PZ 1.21334 1.01794 -1.21334 0.31801 1.19863
|
|
219 10D 0 0.00875 -0.01749 -0.00875 0.00000 0.00342
|
|
220 10D+1 0.04401 -0.00470 0.00470 -0.01613 0.01092
|
|
221 10D-1 0.00470 0.00470 0.04401 0.01613 0.00000
|
|
222 10D+2 0.01515 0.00000 0.01515 0.00000 0.00198
|
|
223 10D-2 -0.00470 0.04401 0.00470 -0.01613 -0.01092
|
|
224 11D 0 -0.03502 0.07004 0.03502 0.00000 0.02311
|
|
225 11D+1 -0.28225 -0.00530 0.00530 0.19236 -0.09200
|
|
226 11D-1 0.00530 0.00530 -0.28225 -0.19236 0.00000
|
|
227 11D+2 -0.06065 0.00000 -0.06065 0.00000 0.01334
|
|
228 11D-2 -0.00530 -0.28225 0.00530 0.19236 0.09200
|
|
229 12D 0 0.55411 -1.10822 -0.55411 0.00000 1.44980
|
|
230 12D+1 -0.02351 -1.06938 1.06938 -0.51229 -0.52180
|
|
231 12D-1 1.06938 1.06938 -0.02351 0.51229 0.00000
|
|
232 12D+2 0.95975 0.00000 0.95975 0.00000 0.83704
|
|
233 12D-2 -1.06938 -0.02351 1.06938 -0.51229 0.52180
|
|
234 13F 0 -0.00295 0.00787 0.00295 0.00882 0.00095
|
|
235 13F+1 -0.00164 -0.00197 -0.00482 0.00540 -0.01283
|
|
236 13F-1 -0.00482 0.00197 -0.00164 -0.00540 0.00072
|
|
237 13F+2 -0.00021 0.00000 -0.00021 0.00000 0.00018
|
|
238 13F-2 0.00040 0.00040 -0.00040 0.01475 0.00000
|
|
239 13F+3 0.00246 0.00220 0.00622 -0.00697 -0.00994
|
|
240 13F-3 -0.00622 0.00220 -0.00246 -0.00697 0.00065
|
|
241 14F 0 -0.01336 -0.19029 0.01336 -0.03994 0.03395
|
|
242 14F+1 -0.06970 0.05333 0.11653 -0.02446 -0.07836
|
|
243 14F-1 0.11653 -0.05333 -0.06970 0.02446 0.10358
|
|
244 14F+2 0.07781 0.00000 0.07781 0.00000 0.10472
|
|
245 14F-2 -0.13893 -0.13893 0.13893 -0.05376 0.00000
|
|
246 14F+3 -0.03709 0.05821 -0.15044 0.03158 -0.06070
|
|
247 14F-3 0.15044 0.05821 0.03709 0.03158 -0.03729
|
|
248 15G 0 -0.00337 -0.00306 0.00337 -0.00460 -0.00458
|
|
249 15G+1 0.00049 0.01098 0.00472 0.00165 -0.00335
|
|
250 15G-1 0.00472 -0.01098 0.00049 -0.00165 0.00531
|
|
251 15G+2 0.00027 0.00000 0.00027 0.00000 0.00409
|
|
252 15G-2 -0.00885 -0.00140 0.00885 -0.00467 -0.00837
|
|
253 15G+3 0.00131 0.00532 -0.01125 0.00437 -0.00768
|
|
254 15G-3 0.01125 0.00532 -0.00131 0.00437 0.00201
|
|
255 15G+4 -0.00264 -0.00300 0.00264 -0.00389 0.00542
|
|
256 15G-4 -0.00839 0.00000 -0.00839 0.00000 -0.00041
|
|
257 5 H 1S 0.00304 -0.00304 -0.00304 0.01085 0.00000
|
|
258 2S 0.36602 -0.36602 -0.36602 -0.37091 0.00000
|
|
259 3S -4.81472 4.81472 4.81472 -6.59745 0.00000
|
|
260 4S -1.98354 1.98354 1.98354 -0.92369 0.00000
|
|
261 5S -0.44166 0.44166 0.44166 0.22909 0.00000
|
|
262 6PX 0.00112 -0.00112 0.01480 -0.00750 0.00000
|
|
263 6PY 0.01480 0.00112 0.00112 0.00750 -0.03171
|
|
264 6PZ 0.00112 0.01480 -0.00112 -0.00750 -0.03171
|
|
265 7PX 0.04379 -0.04379 -0.10376 0.02412 0.00000
|
|
266 7PY -0.10376 0.04379 0.04379 -0.02412 0.18452
|
|
267 7PZ 0.04379 -0.10376 -0.04379 0.02412 0.18452
|
|
268 8PX -1.22322 1.22322 1.38081 -1.48226 0.00000
|
|
269 8PY 1.38081 -1.22322 -1.22322 1.48226 -1.71076
|
|
270 8PZ -1.22322 1.38081 1.22322 -1.48226 -1.71076
|
|
271 9PX -1.21334 1.21334 1.01794 0.31801 0.00000
|
|
272 9PY 1.01794 -1.21334 -1.21334 -0.31801 -1.19863
|
|
273 9PZ -1.21334 1.01794 1.21334 0.31801 -1.19863
|
|
274 10D 0 -0.00875 -0.01749 0.00875 0.00000 -0.00342
|
|
275 10D+1 0.04401 0.00470 0.00470 0.01613 0.01092
|
|
276 10D-1 0.00470 -0.00470 0.04401 -0.01613 0.00000
|
|
277 10D+2 -0.01515 0.00000 -0.01515 0.00000 -0.00198
|
|
278 10D-2 0.00470 0.04401 -0.00470 -0.01613 0.01092
|
|
279 11D 0 0.03502 0.07004 -0.03502 0.00000 -0.02311
|
|
280 11D+1 -0.28225 0.00530 0.00530 -0.19236 -0.09200
|
|
281 11D-1 0.00530 -0.00530 -0.28225 0.19236 0.00000
|
|
282 11D+2 0.06065 0.00000 0.06065 0.00000 -0.01334
|
|
283 11D-2 0.00530 -0.28225 -0.00530 0.19236 -0.09200
|
|
284 12D 0 -0.55411 -1.10822 0.55411 0.00000 -1.44980
|
|
285 12D+1 -0.02351 1.06938 1.06938 0.51229 -0.52180
|
|
286 12D-1 1.06938 -1.06938 -0.02351 -0.51229 0.00000
|
|
287 12D+2 -0.95975 0.00000 -0.95975 0.00000 -0.83704
|
|
288 12D-2 1.06938 -0.02351 -1.06938 -0.51229 -0.52180
|
|
289 13F 0 0.00295 0.00787 -0.00295 0.00882 -0.00095
|
|
290 13F+1 -0.00164 0.00197 -0.00482 -0.00540 -0.01283
|
|
291 13F-1 -0.00482 -0.00197 -0.00164 0.00540 0.00072
|
|
292 13F+2 0.00021 0.00000 0.00021 0.00000 -0.00018
|
|
293 13F-2 -0.00040 0.00040 0.00040 0.01475 0.00000
|
|
294 13F+3 0.00246 -0.00220 0.00622 0.00697 -0.00994
|
|
295 13F-3 -0.00622 -0.00220 -0.00246 0.00697 0.00065
|
|
296 14F 0 0.01336 -0.19029 -0.01336 -0.03994 -0.03395
|
|
297 14F+1 -0.06970 -0.05333 0.11653 0.02446 -0.07836
|
|
298 14F-1 0.11653 0.05333 -0.06970 -0.02446 0.10358
|
|
299 14F+2 -0.07781 0.00000 -0.07781 0.00000 -0.10472
|
|
300 14F-2 0.13893 -0.13893 -0.13893 -0.05376 0.00000
|
|
301 14F+3 -0.03709 -0.05821 -0.15044 -0.03158 -0.06070
|
|
302 14F-3 0.15044 -0.05821 0.03709 -0.03158 -0.03729
|
|
303 15G 0 0.00337 -0.00306 -0.00337 -0.00460 0.00458
|
|
304 15G+1 0.00049 -0.01098 0.00472 -0.00165 -0.00335
|
|
305 15G-1 0.00472 0.01098 0.00049 0.00165 0.00531
|
|
306 15G+2 -0.00027 0.00000 -0.00027 0.00000 -0.00409
|
|
307 15G-2 0.00885 -0.00140 -0.00885 -0.00467 0.00837
|
|
308 15G+3 0.00131 -0.00532 -0.01125 -0.00437 -0.00768
|
|
309 15G-3 0.01125 -0.00532 -0.00131 -0.00437 0.00201
|
|
310 15G+4 0.00264 -0.00300 -0.00264 -0.00389 -0.00542
|
|
311 15G-4 0.00839 0.00000 0.00839 0.00000 0.00041
|
|
76 77 78 79 80
|
|
(T1)--V (T1)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 2.65825 2.65825 2.71227 2.71227 2.71227
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 -0.11253
|
|
8 7PY 0.00000 0.00000 0.00000 -0.11253 0.00000
|
|
9 7PZ 0.00000 0.00000 -0.11253 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 -1.02705
|
|
11 8PY 0.00000 0.00000 0.00000 -1.02705 0.00000
|
|
12 8PZ 0.00000 0.00000 -1.02705 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 3.70878
|
|
14 9PY 0.00000 0.00000 0.00000 3.70878 0.00000
|
|
15 9PZ 0.00000 0.00000 3.70878 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 11.57362
|
|
17 10PY 0.00000 0.00000 0.00000 11.57362 0.00000
|
|
18 10PZ 0.00000 0.00000 11.57362 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 1.00232
|
|
20 11PY 0.00000 0.00000 0.00000 1.00232 0.00000
|
|
21 11PZ 0.00000 0.00000 1.00232 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 -0.00689 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 -0.00689
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 -0.00689 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 0.03392 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.03392
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.03392 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 4.34838 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 4.34838
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 4.34838 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 4.93835 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 4.93835
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 4.93835 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.03100 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 -0.01898
|
|
44 16F-1 0.00000 -0.07587 0.00000 -0.01898 0.00000
|
|
45 16F+2 -0.09597 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 0.02451
|
|
48 16F-3 0.00000 0.05877 0.00000 -0.02451 0.00000
|
|
49 17F 0 0.00000 0.00000 -0.48368 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.29620
|
|
51 17F-1 0.00000 0.57279 0.00000 0.29620 0.00000
|
|
52 17F+2 0.72452 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 -0.38239
|
|
55 17F-3 0.00000 -0.44368 0.00000 0.38239 0.00000
|
|
56 18F 0 0.00000 0.00000 -1.78570 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 1.09351
|
|
58 18F-1 0.00000 3.37142 0.00000 1.09351 0.00000
|
|
59 18F+2 4.26455 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 -1.41172
|
|
62 18F-3 0.00000 -2.61149 0.00000 1.41172 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 -0.02510 0.00000 -0.01977 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 -0.01977
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.05591 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00949 0.00000 -0.05230 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.05230
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 -0.02683 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 0.78260 0.00000 -0.05452 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 -0.05452
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.15420 0.00000 0.00000
|
|
77 20G+3 0.00000 -0.29580 0.00000 -0.14424 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.14424
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.83664 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00839 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 -0.03798
|
|
83 21H-1 0.00000 0.00999 0.00000 -0.03798 0.00000
|
|
84 21H+2 -0.01511 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 -0.06278
|
|
87 21H-3 0.00000 0.00463 0.00000 0.06278 0.00000
|
|
88 21H+4 0.00000 0.00000 -0.07340 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 -0.00862
|
|
91 21H-5 0.00000 -0.01035 0.00000 -0.00862 0.00000
|
|
92 2 H 1S 0.00000 0.00000 0.00669 0.00669 0.00669
|
|
93 2S 0.00000 0.00000 0.51141 0.51141 0.51141
|
|
94 3S 0.00000 0.00000 -5.30110 -5.30110 -5.30110
|
|
95 4S 0.00000 0.00000 -6.43015 -6.43015 -6.43015
|
|
96 5S 0.00000 0.00000 -0.34664 -0.34664 -0.34664
|
|
97 6PX -0.03171 0.03171 -0.03343 -0.03343 -0.00110
|
|
98 6PY 0.03171 0.00000 -0.03343 -0.00110 -0.03343
|
|
99 6PZ 0.00000 -0.03171 -0.00110 -0.03343 -0.03343
|
|
100 7PX 0.18452 -0.18452 0.14072 0.14072 -0.02735
|
|
101 7PY -0.18452 0.00000 0.14072 -0.02735 0.14072
|
|
102 7PZ 0.00000 0.18452 -0.02735 0.14072 0.14072
|
|
103 8PX -1.71076 1.71076 0.13720 0.13720 1.22306
|
|
104 8PY 1.71076 0.00000 0.13720 1.22306 0.13720
|
|
105 8PZ 0.00000 -1.71076 1.22306 0.13720 0.13720
|
|
106 9PX -1.19863 1.19863 1.31193 1.31193 1.25355
|
|
107 9PY 1.19863 0.00000 1.31193 1.25355 1.31193
|
|
108 9PZ 0.00000 -1.19863 1.25355 1.31193 1.31193
|
|
109 10D 0 0.00000 0.00342 -0.00854 0.00427 0.00427
|
|
110 10D+1 -0.01092 0.00000 0.01996 0.02014 0.01996
|
|
111 10D-1 0.01092 -0.01092 0.01996 0.01996 0.02014
|
|
112 10D+2 0.00395 -0.00198 0.00000 0.00740 -0.00740
|
|
113 10D-2 0.00000 0.01092 0.02014 0.01996 0.01996
|
|
114 11D 0 0.00000 0.02311 0.03242 -0.01621 -0.01621
|
|
115 11D+1 0.09200 0.00000 -0.18312 -0.17559 -0.18312
|
|
116 11D-1 -0.09200 0.09200 -0.18312 -0.18312 -0.17559
|
|
117 11D+2 0.02668 -0.01334 0.00000 -0.02808 0.02808
|
|
118 11D-2 0.00000 -0.09200 -0.17559 -0.18312 -0.18312
|
|
119 12D 0 0.00000 1.44980 -0.35862 0.17931 0.17931
|
|
120 12D+1 0.52180 0.00000 0.05039 0.22175 0.05039
|
|
121 12D-1 -0.52180 0.52180 0.05039 0.05039 0.22175
|
|
122 12D+2 1.67409 -0.83704 0.00000 0.31057 -0.31057
|
|
123 12D-2 0.00000 -0.52180 0.22175 0.05039 0.05039
|
|
124 13F 0 0.00000 -0.00095 -0.00034 -0.00638 -0.00638
|
|
125 13F+1 0.00044 -0.00072 0.00765 0.00016 0.00021
|
|
126 13F-1 -0.00044 -0.01283 0.00765 0.00021 0.00016
|
|
127 13F+2 -0.01623 0.00018 0.00000 -0.00474 0.00474
|
|
128 13F-2 0.00000 0.00000 0.00567 0.00567 0.00567
|
|
129 13F+3 -0.00086 0.00065 -0.00214 -0.00794 -0.00027
|
|
130 13F-3 -0.00086 0.00994 0.00214 0.00027 0.00794
|
|
131 14F 0 0.00000 -0.03395 -0.02307 -0.01119 -0.01119
|
|
132 14F+1 -0.06200 -0.10358 0.00776 0.00594 0.01413
|
|
133 14F-1 0.06200 -0.07836 0.00776 0.01413 0.00594
|
|
134 14F+2 -0.09912 0.10472 0.00000 -0.00115 0.00115
|
|
135 14F-2 0.00000 0.00000 0.04660 0.04660 0.04660
|
|
136 14F+3 -0.09097 -0.03729 -0.00814 -0.00955 -0.01824
|
|
137 14F-3 -0.09097 0.06070 0.00814 0.01824 0.00955
|
|
138 15G 0 0.00000 -0.00458 -0.00010 0.00024 0.00024
|
|
139 15G+1 0.00257 0.00531 -0.00091 0.00077 0.00152
|
|
140 15G-1 -0.00257 0.00335 -0.00091 0.00152 0.00077
|
|
141 15G+2 0.00819 -0.00409 0.00000 -0.00031 0.00031
|
|
142 15G-2 0.00000 0.00837 -0.00219 -0.00087 -0.00087
|
|
143 15G+3 0.00798 -0.00201 0.00127 0.00205 0.00035
|
|
144 15G-3 0.00798 -0.00768 -0.00127 -0.00035 -0.00205
|
|
145 15G+4 0.00000 0.00542 0.00038 -0.00003 -0.00003
|
|
146 15G-4 0.00568 -0.00041 0.00000 0.00130 -0.00130
|
|
147 3 H 1S 0.00000 0.00000 0.00669 -0.00669 -0.00669
|
|
148 2S 0.00000 0.00000 0.51141 -0.51141 -0.51141
|
|
149 3S 0.00000 0.00000 -5.30110 5.30110 5.30110
|
|
150 4S 0.00000 0.00000 -6.43015 6.43015 6.43015
|
|
151 5S 0.00000 0.00000 -0.34664 0.34664 0.34664
|
|
152 6PX 0.03171 0.03171 0.03343 -0.03343 -0.00110
|
|
153 6PY -0.03171 0.00000 0.03343 -0.00110 -0.03343
|
|
154 6PZ 0.00000 0.03171 -0.00110 0.03343 0.03343
|
|
155 7PX -0.18452 -0.18452 -0.14072 0.14072 -0.02735
|
|
156 7PY 0.18452 0.00000 -0.14072 -0.02735 0.14072
|
|
157 7PZ 0.00000 -0.18452 -0.02735 -0.14072 -0.14072
|
|
158 8PX 1.71076 1.71076 -0.13720 0.13720 1.22306
|
|
159 8PY -1.71076 0.00000 -0.13720 1.22306 0.13720
|
|
160 8PZ 0.00000 1.71076 1.22306 -0.13720 -0.13720
|
|
161 9PX 1.19863 1.19863 -1.31193 1.31193 1.25355
|
|
162 9PY -1.19863 0.00000 -1.31193 1.25355 1.31193
|
|
163 9PZ 0.00000 1.19863 1.25355 -1.31193 -1.31193
|
|
164 10D 0 0.00000 -0.00342 -0.00854 -0.00427 -0.00427
|
|
165 10D+1 0.01092 0.00000 -0.01996 0.02014 0.01996
|
|
166 10D-1 -0.01092 -0.01092 -0.01996 0.01996 0.02014
|
|
167 10D+2 0.00395 0.00198 0.00000 -0.00740 0.00740
|
|
168 10D-2 0.00000 -0.01092 0.02014 -0.01996 -0.01996
|
|
169 11D 0 0.00000 -0.02311 0.03242 0.01621 0.01621
|
|
170 11D+1 -0.09200 0.00000 0.18312 -0.17559 -0.18312
|
|
171 11D-1 0.09200 0.09200 0.18312 -0.18312 -0.17559
|
|
172 11D+2 0.02668 0.01334 0.00000 0.02808 -0.02808
|
|
173 11D-2 0.00000 0.09200 -0.17559 0.18312 0.18312
|
|
174 12D 0 0.00000 -1.44980 -0.35862 -0.17931 -0.17931
|
|
175 12D+1 -0.52180 0.00000 -0.05039 0.22175 0.05039
|
|
176 12D-1 0.52180 0.52180 -0.05039 0.05039 0.22175
|
|
177 12D+2 1.67409 0.83704 0.00000 -0.31057 0.31057
|
|
178 12D-2 0.00000 0.52180 0.22175 -0.05039 -0.05039
|
|
179 13F 0 0.00000 0.00095 -0.00034 0.00638 0.00638
|
|
180 13F+1 -0.00044 -0.00072 -0.00765 0.00016 0.00021
|
|
181 13F-1 0.00044 -0.01283 -0.00765 0.00021 0.00016
|
|
182 13F+2 -0.01623 -0.00018 0.00000 0.00474 -0.00474
|
|
183 13F-2 0.00000 0.00000 0.00567 -0.00567 -0.00567
|
|
184 13F+3 0.00086 0.00065 0.00214 -0.00794 -0.00027
|
|
185 13F-3 0.00086 0.00994 -0.00214 0.00027 0.00794
|
|
186 14F 0 0.00000 0.03395 -0.02307 0.01119 0.01119
|
|
187 14F+1 0.06200 -0.10358 -0.00776 0.00594 0.01413
|
|
188 14F-1 -0.06200 -0.07836 -0.00776 0.01413 0.00594
|
|
189 14F+2 -0.09912 -0.10472 0.00000 0.00115 -0.00115
|
|
190 14F-2 0.00000 0.00000 0.04660 -0.04660 -0.04660
|
|
191 14F+3 0.09097 -0.03729 0.00814 -0.00955 -0.01824
|
|
192 14F-3 0.09097 0.06070 -0.00814 0.01824 0.00955
|
|
193 15G 0 0.00000 0.00458 -0.00010 -0.00024 -0.00024
|
|
194 15G+1 -0.00257 0.00531 0.00091 0.00077 0.00152
|
|
195 15G-1 0.00257 0.00335 0.00091 0.00152 0.00077
|
|
196 15G+2 0.00819 0.00409 0.00000 0.00031 -0.00031
|
|
197 15G-2 0.00000 -0.00837 -0.00219 0.00087 0.00087
|
|
198 15G+3 -0.00798 -0.00201 -0.00127 0.00205 0.00035
|
|
199 15G-3 -0.00798 -0.00768 0.00127 -0.00035 -0.00205
|
|
200 15G+4 0.00000 -0.00542 0.00038 0.00003 0.00003
|
|
201 15G-4 0.00568 0.00041 0.00000 -0.00130 0.00130
|
|
202 4 H 1S 0.00000 0.00000 -0.00669 -0.00669 0.00669
|
|
203 2S 0.00000 0.00000 -0.51141 -0.51141 0.51141
|
|
204 3S 0.00000 0.00000 5.30110 5.30110 -5.30110
|
|
205 4S 0.00000 0.00000 6.43015 6.43015 -6.43015
|
|
206 5S 0.00000 0.00000 0.34664 0.34664 -0.34664
|
|
207 6PX 0.03171 -0.03171 0.03343 0.03343 -0.00110
|
|
208 6PY 0.03171 0.00000 -0.03343 -0.00110 0.03343
|
|
209 6PZ 0.00000 -0.03171 -0.00110 -0.03343 0.03343
|
|
210 7PX -0.18452 0.18452 -0.14072 -0.14072 -0.02735
|
|
211 7PY -0.18452 0.00000 0.14072 -0.02735 -0.14072
|
|
212 7PZ 0.00000 0.18452 -0.02735 0.14072 -0.14072
|
|
213 8PX 1.71076 -1.71076 -0.13720 -0.13720 1.22306
|
|
214 8PY 1.71076 0.00000 0.13720 1.22306 -0.13720
|
|
215 8PZ 0.00000 -1.71076 1.22306 0.13720 -0.13720
|
|
216 9PX 1.19863 -1.19863 -1.31193 -1.31193 1.25355
|
|
217 9PY 1.19863 0.00000 1.31193 1.25355 -1.31193
|
|
218 9PZ 0.00000 -1.19863 1.25355 1.31193 -1.31193
|
|
219 10D 0 0.00000 -0.00342 0.00854 -0.00427 0.00427
|
|
220 10D+1 -0.01092 0.00000 0.01996 0.02014 -0.01996
|
|
221 10D-1 -0.01092 0.01092 -0.01996 -0.01996 0.02014
|
|
222 10D+2 -0.00395 0.00198 0.00000 -0.00740 -0.00740
|
|
223 10D-2 0.00000 0.01092 0.02014 0.01996 -0.01996
|
|
224 11D 0 0.00000 -0.02311 -0.03242 0.01621 -0.01621
|
|
225 11D+1 0.09200 0.00000 -0.18312 -0.17559 0.18312
|
|
226 11D-1 0.09200 -0.09200 0.18312 0.18312 -0.17559
|
|
227 11D+2 -0.02668 0.01334 0.00000 0.02808 0.02808
|
|
228 11D-2 0.00000 -0.09200 -0.17559 -0.18312 0.18312
|
|
229 12D 0 0.00000 -1.44980 0.35862 -0.17931 0.17931
|
|
230 12D+1 0.52180 0.00000 0.05039 0.22175 -0.05039
|
|
231 12D-1 0.52180 -0.52180 -0.05039 -0.05039 0.22175
|
|
232 12D+2 -1.67409 0.83704 0.00000 -0.31057 -0.31057
|
|
233 12D-2 0.00000 -0.52180 0.22175 0.05039 -0.05039
|
|
234 13F 0 0.00000 -0.00095 -0.00034 -0.00638 0.00638
|
|
235 13F+1 -0.00044 0.00072 -0.00765 -0.00016 0.00021
|
|
236 13F-1 -0.00044 -0.01283 0.00765 0.00021 -0.00016
|
|
237 13F+2 -0.01623 0.00018 0.00000 -0.00474 -0.00474
|
|
238 13F-2 0.00000 0.00000 -0.00567 -0.00567 0.00567
|
|
239 13F+3 0.00086 -0.00065 0.00214 0.00794 -0.00027
|
|
240 13F-3 -0.00086 0.00994 0.00214 0.00027 -0.00794
|
|
241 14F 0 0.00000 -0.03395 -0.02307 -0.01119 0.01119
|
|
242 14F+1 0.06200 0.10358 -0.00776 -0.00594 0.01413
|
|
243 14F-1 0.06200 -0.07836 0.00776 0.01413 -0.00594
|
|
244 14F+2 -0.09912 0.10472 0.00000 -0.00115 -0.00115
|
|
245 14F-2 0.00000 0.00000 -0.04660 -0.04660 0.04660
|
|
246 14F+3 0.09097 0.03729 0.00814 0.00955 -0.01824
|
|
247 14F-3 -0.09097 0.06070 0.00814 0.01824 -0.00955
|
|
248 15G 0 0.00000 0.00458 0.00010 -0.00024 0.00024
|
|
249 15G+1 0.00257 0.00531 -0.00091 0.00077 -0.00152
|
|
250 15G-1 0.00257 -0.00335 0.00091 -0.00152 0.00077
|
|
251 15G+2 -0.00819 0.00409 0.00000 0.00031 0.00031
|
|
252 15G-2 0.00000 0.00837 -0.00219 -0.00087 0.00087
|
|
253 15G+3 0.00798 -0.00201 0.00127 0.00205 -0.00035
|
|
254 15G-3 -0.00798 0.00768 0.00127 0.00035 -0.00205
|
|
255 15G+4 0.00000 -0.00542 -0.00038 0.00003 -0.00003
|
|
256 15G-4 0.00568 -0.00041 0.00000 0.00130 0.00130
|
|
257 5 H 1S 0.00000 0.00000 -0.00669 0.00669 -0.00669
|
|
258 2S 0.00000 0.00000 -0.51141 0.51141 -0.51141
|
|
259 3S 0.00000 0.00000 5.30110 -5.30110 5.30110
|
|
260 4S 0.00000 0.00000 6.43015 -6.43015 6.43015
|
|
261 5S 0.00000 0.00000 0.34664 -0.34664 0.34664
|
|
262 6PX -0.03171 -0.03171 -0.03343 0.03343 -0.00110
|
|
263 6PY -0.03171 0.00000 0.03343 -0.00110 0.03343
|
|
264 6PZ 0.00000 0.03171 -0.00110 0.03343 -0.03343
|
|
265 7PX 0.18452 0.18452 0.14072 -0.14072 -0.02735
|
|
266 7PY 0.18452 0.00000 -0.14072 -0.02735 -0.14072
|
|
267 7PZ 0.00000 -0.18452 -0.02735 -0.14072 0.14072
|
|
268 8PX -1.71076 -1.71076 0.13720 -0.13720 1.22306
|
|
269 8PY -1.71076 0.00000 -0.13720 1.22306 -0.13720
|
|
270 8PZ 0.00000 1.71076 1.22306 -0.13720 0.13720
|
|
271 9PX -1.19863 -1.19863 1.31193 -1.31193 1.25355
|
|
272 9PY -1.19863 0.00000 -1.31193 1.25355 -1.31193
|
|
273 9PZ 0.00000 1.19863 1.25355 -1.31193 1.31193
|
|
274 10D 0 0.00000 0.00342 0.00854 0.00427 -0.00427
|
|
275 10D+1 0.01092 0.00000 -0.01996 0.02014 -0.01996
|
|
276 10D-1 0.01092 0.01092 0.01996 -0.01996 0.02014
|
|
277 10D+2 -0.00395 -0.00198 0.00000 0.00740 0.00740
|
|
278 10D-2 0.00000 -0.01092 0.02014 -0.01996 0.01996
|
|
279 11D 0 0.00000 0.02311 -0.03242 -0.01621 0.01621
|
|
280 11D+1 -0.09200 0.00000 0.18312 -0.17559 0.18312
|
|
281 11D-1 -0.09200 -0.09200 -0.18312 0.18312 -0.17559
|
|
282 11D+2 -0.02668 -0.01334 0.00000 -0.02808 -0.02808
|
|
283 11D-2 0.00000 0.09200 -0.17559 0.18312 -0.18312
|
|
284 12D 0 0.00000 1.44980 0.35862 0.17931 -0.17931
|
|
285 12D+1 -0.52180 0.00000 -0.05039 0.22175 -0.05039
|
|
286 12D-1 -0.52180 -0.52180 0.05039 -0.05039 0.22175
|
|
287 12D+2 -1.67409 -0.83704 0.00000 0.31057 0.31057
|
|
288 12D-2 0.00000 0.52180 0.22175 -0.05039 0.05039
|
|
289 13F 0 0.00000 0.00095 -0.00034 0.00638 -0.00638
|
|
290 13F+1 0.00044 0.00072 0.00765 -0.00016 0.00021
|
|
291 13F-1 0.00044 -0.01283 -0.00765 0.00021 -0.00016
|
|
292 13F+2 -0.01623 -0.00018 0.00000 0.00474 0.00474
|
|
293 13F-2 0.00000 0.00000 -0.00567 0.00567 -0.00567
|
|
294 13F+3 -0.00086 -0.00065 -0.00214 0.00794 -0.00027
|
|
295 13F-3 0.00086 0.00994 -0.00214 0.00027 -0.00794
|
|
296 14F 0 0.00000 0.03395 -0.02307 0.01119 -0.01119
|
|
297 14F+1 -0.06200 0.10358 0.00776 -0.00594 0.01413
|
|
298 14F-1 -0.06200 -0.07836 -0.00776 0.01413 -0.00594
|
|
299 14F+2 -0.09912 -0.10472 0.00000 0.00115 0.00115
|
|
300 14F-2 0.00000 0.00000 -0.04660 0.04660 -0.04660
|
|
301 14F+3 -0.09097 0.03729 -0.00814 0.00955 -0.01824
|
|
302 14F-3 0.09097 0.06070 -0.00814 0.01824 -0.00955
|
|
303 15G 0 0.00000 -0.00458 0.00010 0.00024 -0.00024
|
|
304 15G+1 -0.00257 0.00531 0.00091 0.00077 -0.00152
|
|
305 15G-1 -0.00257 -0.00335 -0.00091 -0.00152 0.00077
|
|
306 15G+2 -0.00819 -0.00409 0.00000 -0.00031 -0.00031
|
|
307 15G-2 0.00000 -0.00837 -0.00219 0.00087 -0.00087
|
|
308 15G+3 -0.00798 -0.00201 -0.00127 0.00205 -0.00035
|
|
309 15G-3 0.00798 0.00768 -0.00127 0.00035 -0.00205
|
|
310 15G+4 0.00000 0.00542 -0.00038 -0.00003 0.00003
|
|
311 15G-4 0.00568 0.00041 0.00000 -0.00130 -0.00130
|
|
81 82 83 84 85
|
|
(A1)--V (T2)--V (T2)--V (T2)--V (E)--V
|
|
Eigenvalues -- 2.92272 3.16335 3.16335 3.16335 3.30216
|
|
1 1 C 1S 0.08113 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.17360 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.31757 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -7.46962 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 7.50488 0.00000 0.00000 0.00000 0.00000
|
|
6 6S -3.77340 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.14457 0.00000
|
|
8 7PY 0.00000 0.14457 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.14457 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 -0.73726 0.00000
|
|
11 8PY 0.00000 -0.73726 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 -0.73726 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 11.97445 0.00000
|
|
14 9PY 0.00000 11.97445 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 11.97445 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 9.66545 0.00000
|
|
17 10PY 0.00000 9.66545 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 9.66545 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 -0.18106 0.00000
|
|
20 11PY 0.00000 -0.18106 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 -0.18106 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.05413
|
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|
271 9PX 0.69019 -1.56265 1.56265 3.20116 -1.17999
|
|
272 9PY -0.69019 3.20116 -1.56265 -1.56265 1.14548
|
|
273 9PZ 0.69019 -1.56265 3.20116 1.56265 2.32547
|
|
274 10D 0 0.00000 0.00206 0.00413 -0.00206 0.00746
|
|
275 10D+1 0.02465 0.00675 -0.00241 -0.00241 0.00909
|
|
276 10D-1 -0.02465 -0.00241 0.00241 0.00675 -0.00936
|
|
277 10D+2 0.00000 0.00357 0.00000 0.00357 -0.00006
|
|
278 10D-2 -0.02465 -0.00241 0.00675 0.00241 0.01845
|
|
279 11D 0 0.00000 -0.01028 -0.02057 0.01028 -0.01752
|
|
280 11D+1 -0.23555 -0.18038 0.15465 0.15465 -0.04794
|
|
281 11D-1 0.23555 0.15465 -0.15465 -0.18038 0.04939
|
|
282 11D+2 0.00000 -0.01781 0.00000 -0.01781 0.00015
|
|
283 11D-2 0.23555 0.15465 -0.18038 -0.15465 -0.09733
|
|
284 12D 0 0.00000 0.44629 0.89258 -0.44629 1.42848
|
|
285 12D+1 0.68557 -0.02452 1.31190 1.31190 0.58090
|
|
286 12D-1 -0.68557 1.31190 -1.31190 -0.02452 -0.59840
|
|
287 12D+2 0.00000 0.77300 0.00000 0.77300 -0.01224
|
|
288 12D-2 -0.68557 1.31190 -0.02452 -1.31190 1.17929
|
|
289 13F 0 0.00601 0.01481 -0.01275 -0.01481 0.00118
|
|
290 13F+1 -0.00368 -0.00688 0.01126 0.00781 0.00649
|
|
291 13F-1 0.00368 0.00781 -0.01126 -0.00688 -0.00654
|
|
292 13F+2 0.00000 0.00277 0.00000 0.00277 -0.00008
|
|
293 13F-2 0.00546 0.01045 -0.01045 -0.01045 0.00000
|
|
294 13F+3 0.00475 0.01340 -0.01001 -0.01008 0.00427
|
|
295 13F-3 0.00475 0.01008 -0.01001 -0.01340 0.00434
|
|
296 14F 0 -0.01210 -0.00907 0.06322 0.00907 0.08993
|
|
297 14F+1 0.00741 0.07826 0.06716 -0.03871 0.09474
|
|
298 14F-1 -0.00741 -0.03871 -0.06716 0.07826 -0.09459
|
|
299 14F+2 0.00000 0.09197 0.00000 0.09197 -0.00084
|
|
300 14F-2 0.02901 0.05799 -0.05799 -0.05799 0.00000
|
|
301 14F+3 -0.00957 0.04915 0.06349 0.04998 0.01566
|
|
302 14F-3 -0.00957 -0.04998 0.06349 -0.04915 0.01723
|
|
303 15G 0 -0.00313 -0.00283 -0.00244 0.00283 -0.00307
|
|
304 15G+1 -0.00064 0.00282 0.00739 -0.00450 0.00761
|
|
305 15G-1 0.00064 -0.00450 -0.00739 0.00282 -0.00759
|
|
306 15G+2 0.00000 0.00471 0.00000 0.00471 -0.00004
|
|
307 15G-2 -0.00181 -0.00409 -0.00799 0.00409 -0.00795
|
|
308 15G+3 -0.00169 0.00747 0.00157 0.00607 0.00131
|
|
309 15G-3 -0.00169 -0.00607 0.00157 -0.00747 0.00144
|
|
310 15G+4 -0.00265 0.00117 0.00506 -0.00117 0.00363
|
|
311 15G-4 0.00000 -0.00636 0.00000 -0.00636 0.00007
|
|
86 87 88 89 90
|
|
(E)--V (T2)--V (T2)--V (T2)--V (T1)--V
|
|
Eigenvalues -- 3.30216 3.46221 3.46221 3.46221 3.73727
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 -0.06995 0.00000 0.00000
|
|
8 7PY 0.00000 -0.06995 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 -0.06995 0.00000
|
|
10 8PX 0.00000 0.00000 -0.72762 0.00000 0.00000
|
|
11 8PY 0.00000 -0.72762 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 -0.72762 0.00000
|
|
13 9PX 0.00000 0.00000 7.36774 0.00000 0.00000
|
|
14 9PY 0.00000 7.36774 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 7.36774 0.00000
|
|
16 10PX 0.00000 0.00000 -4.80655 0.00000 0.00000
|
|
17 10PY 0.00000 -4.80655 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 -4.80655 0.00000
|
|
19 11PX 0.00000 0.00000 -0.00755 0.00000 0.00000
|
|
20 11PY 0.00000 -0.00755 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 -0.00755 0.00000
|
|
22 12D 0 0.00046 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 -0.01770 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 -0.01770 0.00000 0.00000
|
|
25 12D+2 0.05413 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 -0.01770 0.00000
|
|
27 13D 0 -0.00092 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.09300 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.09300 0.00000 0.00000
|
|
30 13D+2 -0.10736 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.09300 0.00000
|
|
32 14D 0 0.05384 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 6.98972 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 6.98972 0.00000 0.00000
|
|
35 14D+2 6.28337 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 6.98972 0.00000
|
|
37 15D 0 0.04356 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 1.11105 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 1.11105 0.00000 0.00000
|
|
40 15D+2 5.08338 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 1.11105 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 -0.01121 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00686 0.00000 -0.06845
|
|
44 16F-1 0.00000 0.00686 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 -0.00886 0.00000 -0.05302
|
|
48 16F-3 0.00000 0.00886 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 -0.37901 0.00000
|
|
50 17F+1 0.00000 0.00000 0.23210 0.00000 0.72205
|
|
51 17F-1 0.00000 0.23210 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 -0.29964 0.00000 0.55930
|
|
55 17F-3 0.00000 0.29964 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 -2.98151 0.00000
|
|
57 18F+1 0.00000 0.00000 1.82579 0.00000 2.25536
|
|
58 18F-1 0.00000 1.82579 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 -2.35709 0.00000 1.74699
|
|
62 18F-3 0.00000 2.35709 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 -0.02489 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 -0.02489 0.00000 -0.05184
|
|
66 19G+2 -0.00685 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.07040 0.00000
|
|
68 19G+3 0.00000 -0.06585 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.06585 0.00000 -0.01959
|
|
70 19G+4 -0.00004 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 -0.00242 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.19987 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.19987 0.00000 1.58926
|
|
75 20G+2 0.43695 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 -0.56531 0.00000
|
|
77 20G+3 0.00000 0.52880 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 -0.52880 0.00000 0.60068
|
|
79 20G+4 0.00286 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 0.11915 0.00000
|
|
82 21H+1 0.00000 0.00000 0.04021 0.00000 0.03939
|
|
83 21H-1 0.00000 0.04021 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00067 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 -0.08658 0.00000 -0.01823
|
|
87 21H-3 0.00000 0.08658 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 -0.03051 0.00000
|
|
89 21H-4 0.07841 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.07756 0.00000 -0.04077
|
|
91 21H-5 0.00000 0.07756 0.00000 0.00000 0.00000
|
|
92 2 H 1S 0.00000 -0.01302 -0.01302 -0.01302 0.00000
|
|
93 2S 0.00000 0.06690 0.06690 0.06690 0.00000
|
|
94 3S 0.00000 -5.74212 -5.74212 -5.74212 0.00000
|
|
95 4S 0.00000 2.44024 2.44024 2.44024 0.00000
|
|
96 5S 0.00000 -0.22058 -0.22058 -0.22058 0.00000
|
|
97 6PX -0.03492 0.01547 0.02337 0.01547 0.00000
|
|
98 6PY 0.03526 0.02337 0.01547 0.01547 0.00285
|
|
99 6PZ -0.00035 0.01547 0.01547 0.02337 -0.00285
|
|
100 7PX 0.20150 -0.13115 -0.21209 -0.13115 0.00000
|
|
101 7PY -0.20350 -0.21209 -0.13115 -0.13115 -0.05795
|
|
102 7PZ 0.00200 -0.13115 -0.13115 -0.21209 0.05795
|
|
103 8PX -1.40930 1.43202 2.85517 1.43202 0.00000
|
|
104 8PY 1.42331 2.85517 1.43202 1.43202 1.34593
|
|
105 8PZ -0.01401 1.43202 1.43202 2.85517 -1.34593
|
|
106 9PX -2.00396 -1.00941 0.57932 -1.00941 0.00000
|
|
107 9PY 2.02388 0.57932 -1.00941 -1.00941 0.59821
|
|
108 9PZ -0.01993 -1.00941 -1.00941 0.57932 -0.59821
|
|
109 10D 0 0.00006 -0.00658 -0.00658 0.01315 -0.05148
|
|
110 10D+1 0.01606 0.00630 0.03522 0.03522 -0.02525
|
|
111 10D-1 -0.01590 0.03522 0.00630 0.03522 0.00000
|
|
112 10D+2 0.00746 -0.01139 0.01139 0.00000 -0.02972
|
|
113 10D-2 -0.00016 0.03522 0.03522 0.00630 0.02525
|
|
114 11D 0 -0.00015 0.06906 0.06906 -0.13812 0.34633
|
|
115 11D+1 -0.08470 -0.04314 -0.24530 -0.24530 0.19145
|
|
116 11D-1 0.08387 -0.24530 -0.04314 -0.24530 0.00000
|
|
117 11D+2 -0.01752 0.11961 -0.11961 0.00000 0.19995
|
|
118 11D-2 0.00083 -0.24530 -0.24530 -0.04314 -0.19145
|
|
119 12D 0 0.01224 0.21987 0.21987 -0.43974 0.56239
|
|
120 12D+1 1.02635 0.21327 -0.51569 -0.51569 0.34789
|
|
121 12D-1 -1.01624 -0.51569 0.21327 -0.51569 0.00000
|
|
122 12D+2 1.42848 0.38082 -0.38082 0.00000 0.32470
|
|
123 12D-2 -0.01010 -0.51569 -0.51569 0.21327 -0.34789
|
|
124 13F 0 -0.00001 0.00221 0.00221 0.02367 0.01326
|
|
125 13F+1 -0.00299 -0.00062 -0.01450 -0.00209 0.01946
|
|
126 13F-1 0.00288 -0.01450 -0.00062 -0.00209 -0.00229
|
|
127 13F+2 -0.00899 0.00093 -0.00093 0.00000 -0.01316
|
|
128 13F-2 0.00000 0.00747 0.00747 0.00747 0.00000
|
|
129 13F+3 -0.00360 0.00232 0.01871 0.00118 0.01507
|
|
130 13F-3 -0.00352 -0.01871 -0.00232 -0.00118 0.01854
|
|
131 14F 0 -0.00077 -0.11295 -0.11295 -0.15863 -0.10886
|
|
132 14F+1 0.00813 -0.03951 0.09714 0.17784 -0.39291
|
|
133 14F-1 -0.00975 0.09714 -0.03951 0.17784 -0.12932
|
|
134 14F+2 -0.09805 -0.13746 0.13746 0.00000 -0.07925
|
|
135 14F-2 0.00000 0.08403 0.08403 0.08403 0.00000
|
|
136 14F+3 -0.09173 -0.17347 -0.12541 -0.00511 -0.30435
|
|
137 14F-3 -0.09145 0.12541 0.17347 0.00511 -0.03753
|
|
138 15G 0 -0.00003 0.00050 0.00050 0.00055 -0.01090
|
|
139 15G+1 -0.00108 0.00271 0.00403 -0.00339 -0.00030
|
|
140 15G-1 0.00121 0.00403 0.00271 -0.00339 0.00191
|
|
141 15G+2 0.00475 0.00005 -0.00005 0.00000 0.00975
|
|
142 15G-2 0.00007 -0.00091 -0.00091 -0.00768 0.00939
|
|
143 15G+3 0.00780 0.00718 -0.00055 0.00226 0.01015
|
|
144 15G-3 0.00778 0.00055 -0.00718 -0.00226 0.00072
|
|
145 15G+4 0.00003 0.00046 0.00046 0.00039 0.01290
|
|
146 15G-4 0.00765 0.00396 -0.00396 0.00000 -0.00387
|
|
147 3 H 1S 0.00000 0.01302 0.01302 -0.01302 0.00000
|
|
148 2S 0.00000 -0.06690 -0.06690 0.06690 0.00000
|
|
149 3S 0.00000 5.74212 5.74212 -5.74212 0.00000
|
|
150 4S 0.00000 -2.44024 -2.44024 2.44024 0.00000
|
|
151 5S 0.00000 0.22058 0.22058 -0.22058 0.00000
|
|
152 6PX 0.03492 0.01547 0.02337 -0.01547 0.00000
|
|
153 6PY -0.03526 0.02337 0.01547 -0.01547 0.00285
|
|
154 6PZ -0.00035 -0.01547 -0.01547 0.02337 0.00285
|
|
155 7PX -0.20150 -0.13115 -0.21209 0.13115 0.00000
|
|
156 7PY 0.20350 -0.21209 -0.13115 0.13115 -0.05795
|
|
157 7PZ 0.00200 0.13115 0.13115 -0.21209 -0.05795
|
|
158 8PX 1.40930 1.43202 2.85517 -1.43202 0.00000
|
|
159 8PY -1.42331 2.85517 1.43202 -1.43202 1.34593
|
|
160 8PZ -0.01401 -1.43202 -1.43202 2.85517 1.34593
|
|
161 9PX 2.00396 -1.00941 0.57932 1.00941 0.00000
|
|
162 9PY -2.02388 0.57932 -1.00941 1.00941 0.59821
|
|
163 9PZ -0.01993 1.00941 1.00941 0.57932 0.59821
|
|
164 10D 0 0.00006 0.00658 0.00658 0.01315 0.05148
|
|
165 10D+1 -0.01606 0.00630 0.03522 -0.03522 -0.02525
|
|
166 10D-1 0.01590 0.03522 0.00630 -0.03522 0.00000
|
|
167 10D+2 0.00746 0.01139 -0.01139 0.00000 0.02972
|
|
168 10D-2 -0.00016 -0.03522 -0.03522 0.00630 -0.02525
|
|
169 11D 0 -0.00015 -0.06906 -0.06906 -0.13812 -0.34633
|
|
170 11D+1 0.08470 -0.04314 -0.24530 0.24530 0.19145
|
|
171 11D-1 -0.08387 -0.24530 -0.04314 0.24530 0.00000
|
|
172 11D+2 -0.01752 -0.11961 0.11961 0.00000 -0.19995
|
|
173 11D-2 0.00083 0.24530 0.24530 -0.04314 0.19145
|
|
174 12D 0 0.01224 -0.21987 -0.21987 -0.43974 -0.56239
|
|
175 12D+1 -1.02635 0.21327 -0.51569 0.51569 0.34789
|
|
176 12D-1 1.01624 -0.51569 0.21327 0.51569 0.00000
|
|
177 12D+2 1.42848 -0.38082 0.38082 0.00000 -0.32470
|
|
178 12D-2 -0.01010 0.51569 0.51569 0.21327 0.34789
|
|
179 13F 0 -0.00001 -0.00221 -0.00221 0.02367 -0.01326
|
|
180 13F+1 0.00299 -0.00062 -0.01450 0.00209 0.01946
|
|
181 13F-1 -0.00288 -0.01450 -0.00062 0.00209 -0.00229
|
|
182 13F+2 -0.00899 -0.00093 0.00093 0.00000 0.01316
|
|
183 13F-2 0.00000 -0.00747 -0.00747 0.00747 0.00000
|
|
184 13F+3 0.00360 0.00232 0.01871 -0.00118 0.01507
|
|
185 13F-3 0.00352 -0.01871 -0.00232 0.00118 0.01854
|
|
186 14F 0 -0.00077 0.11295 0.11295 -0.15863 0.10886
|
|
187 14F+1 -0.00813 -0.03951 0.09714 -0.17784 -0.39291
|
|
188 14F-1 0.00975 0.09714 -0.03951 -0.17784 -0.12932
|
|
189 14F+2 -0.09805 0.13746 -0.13746 0.00000 0.07925
|
|
190 14F-2 0.00000 -0.08403 -0.08403 0.08403 0.00000
|
|
191 14F+3 0.09173 -0.17347 -0.12541 0.00511 -0.30435
|
|
192 14F-3 0.09145 0.12541 0.17347 -0.00511 -0.03753
|
|
193 15G 0 -0.00003 -0.00050 -0.00050 0.00055 0.01090
|
|
194 15G+1 0.00108 0.00271 0.00403 0.00339 -0.00030
|
|
195 15G-1 -0.00121 0.00403 0.00271 0.00339 0.00191
|
|
196 15G+2 0.00475 -0.00005 0.00005 0.00000 -0.00975
|
|
197 15G-2 0.00007 0.00091 0.00091 -0.00768 -0.00939
|
|
198 15G+3 -0.00780 0.00718 -0.00055 -0.00226 0.01015
|
|
199 15G-3 -0.00778 0.00055 -0.00718 0.00226 0.00072
|
|
200 15G+4 0.00003 -0.00046 -0.00046 0.00039 -0.01290
|
|
201 15G-4 0.00765 -0.00396 0.00396 0.00000 0.00387
|
|
202 4 H 1S 0.00000 0.01302 -0.01302 0.01302 0.00000
|
|
203 2S 0.00000 -0.06690 0.06690 -0.06690 0.00000
|
|
204 3S 0.00000 5.74212 -5.74212 5.74212 0.00000
|
|
205 4S 0.00000 -2.44024 2.44024 -2.44024 0.00000
|
|
206 5S 0.00000 0.22058 -0.22058 0.22058 0.00000
|
|
207 6PX -0.03492 -0.01547 0.02337 -0.01547 0.00000
|
|
208 6PY -0.03526 0.02337 -0.01547 0.01547 -0.00285
|
|
209 6PZ 0.00035 0.01547 -0.01547 0.02337 0.00285
|
|
210 7PX 0.20150 0.13115 -0.21209 0.13115 0.00000
|
|
211 7PY 0.20350 -0.21209 0.13115 -0.13115 0.05795
|
|
212 7PZ -0.00200 -0.13115 0.13115 -0.21209 -0.05795
|
|
213 8PX -1.40930 -1.43202 2.85517 -1.43202 0.00000
|
|
214 8PY -1.42331 2.85517 -1.43202 1.43202 -1.34593
|
|
215 8PZ 0.01401 1.43202 -1.43202 2.85517 1.34593
|
|
216 9PX -2.00396 1.00941 0.57932 1.00941 0.00000
|
|
217 9PY -2.02388 0.57932 1.00941 -1.00941 -0.59821
|
|
218 9PZ 0.01993 -1.00941 1.00941 0.57932 0.59821
|
|
219 10D 0 0.00006 0.00658 -0.00658 -0.01315 -0.05148
|
|
220 10D+1 -0.01606 0.00630 -0.03522 0.03522 0.02525
|
|
221 10D-1 -0.01590 -0.03522 0.00630 -0.03522 0.00000
|
|
222 10D+2 0.00746 0.01139 0.01139 0.00000 -0.02972
|
|
223 10D-2 0.00016 0.03522 -0.03522 0.00630 -0.02525
|
|
224 11D 0 -0.00015 -0.06906 0.06906 0.13812 0.34633
|
|
225 11D+1 0.08470 -0.04314 0.24530 -0.24530 -0.19145
|
|
226 11D-1 0.08387 0.24530 -0.04314 0.24530 0.00000
|
|
227 11D+2 -0.01752 -0.11961 -0.11961 0.00000 0.19995
|
|
228 11D-2 -0.00083 -0.24530 0.24530 -0.04314 0.19145
|
|
229 12D 0 0.01224 -0.21987 0.21987 0.43974 0.56239
|
|
230 12D+1 -1.02635 0.21327 0.51569 -0.51569 -0.34789
|
|
231 12D-1 -1.01624 0.51569 0.21327 0.51569 0.00000
|
|
232 12D+2 1.42848 -0.38082 -0.38082 0.00000 0.32470
|
|
233 12D-2 0.01010 -0.51569 0.51569 0.21327 0.34789
|
|
234 13F 0 0.00001 0.00221 -0.00221 0.02367 -0.01326
|
|
235 13F+1 -0.00299 0.00062 -0.01450 0.00209 0.01946
|
|
236 13F-1 -0.00288 -0.01450 0.00062 -0.00209 0.00229
|
|
237 13F+2 0.00899 0.00093 0.00093 0.00000 0.01316
|
|
238 13F-2 0.00000 -0.00747 0.00747 -0.00747 0.00000
|
|
239 13F+3 -0.00360 -0.00232 0.01871 -0.00118 0.01507
|
|
240 13F-3 0.00352 -0.01871 0.00232 -0.00118 -0.01854
|
|
241 14F 0 0.00077 -0.11295 0.11295 -0.15863 0.10886
|
|
242 14F+1 0.00813 0.03951 0.09714 -0.17784 -0.39291
|
|
243 14F-1 0.00975 0.09714 0.03951 0.17784 0.12932
|
|
244 14F+2 0.09805 -0.13746 -0.13746 0.00000 0.07925
|
|
245 14F-2 0.00000 -0.08403 0.08403 -0.08403 0.00000
|
|
246 14F+3 -0.09173 0.17347 -0.12541 0.00511 -0.30435
|
|
247 14F-3 0.09145 0.12541 -0.17347 0.00511 0.03753
|
|
248 15G 0 -0.00003 -0.00050 0.00050 -0.00055 -0.01090
|
|
249 15G+1 0.00108 0.00271 -0.00403 -0.00339 0.00030
|
|
250 15G-1 0.00121 -0.00403 0.00271 0.00339 0.00191
|
|
251 15G+2 0.00475 -0.00005 -0.00005 0.00000 0.00975
|
|
252 15G-2 -0.00007 -0.00091 0.00091 -0.00768 -0.00939
|
|
253 15G+3 -0.00780 0.00718 0.00055 0.00226 -0.01015
|
|
254 15G-3 0.00778 -0.00055 -0.00718 0.00226 0.00072
|
|
255 15G+4 0.00003 -0.00046 0.00046 -0.00039 0.01290
|
|
256 15G-4 -0.00765 0.00396 0.00396 0.00000 0.00387
|
|
257 5 H 1S 0.00000 -0.01302 0.01302 0.01302 0.00000
|
|
258 2S 0.00000 0.06690 -0.06690 -0.06690 0.00000
|
|
259 3S 0.00000 -5.74212 5.74212 5.74212 0.00000
|
|
260 4S 0.00000 2.44024 -2.44024 -2.44024 0.00000
|
|
261 5S 0.00000 -0.22058 0.22058 0.22058 0.00000
|
|
262 6PX 0.03492 -0.01547 0.02337 0.01547 0.00000
|
|
263 6PY 0.03526 0.02337 -0.01547 -0.01547 -0.00285
|
|
264 6PZ 0.00035 -0.01547 0.01547 0.02337 -0.00285
|
|
265 7PX -0.20150 0.13115 -0.21209 -0.13115 0.00000
|
|
266 7PY -0.20350 -0.21209 0.13115 0.13115 0.05795
|
|
267 7PZ -0.00200 0.13115 -0.13115 -0.21209 0.05795
|
|
268 8PX 1.40930 -1.43202 2.85517 1.43202 0.00000
|
|
269 8PY 1.42331 2.85517 -1.43202 -1.43202 -1.34593
|
|
270 8PZ 0.01401 -1.43202 1.43202 2.85517 -1.34593
|
|
271 9PX 2.00396 1.00941 0.57932 -1.00941 0.00000
|
|
272 9PY 2.02388 0.57932 1.00941 1.00941 -0.59821
|
|
273 9PZ 0.01993 1.00941 -1.00941 0.57932 -0.59821
|
|
274 10D 0 0.00006 -0.00658 0.00658 -0.01315 0.05148
|
|
275 10D+1 0.01606 0.00630 -0.03522 -0.03522 0.02525
|
|
276 10D-1 0.01590 -0.03522 0.00630 0.03522 0.00000
|
|
277 10D+2 0.00746 -0.01139 -0.01139 0.00000 0.02972
|
|
278 10D-2 0.00016 -0.03522 0.03522 0.00630 0.02525
|
|
279 11D 0 -0.00015 0.06906 -0.06906 0.13812 -0.34633
|
|
280 11D+1 -0.08470 -0.04314 0.24530 0.24530 -0.19145
|
|
281 11D-1 -0.08387 0.24530 -0.04314 -0.24530 0.00000
|
|
282 11D+2 -0.01752 0.11961 0.11961 0.00000 -0.19995
|
|
283 11D-2 -0.00083 0.24530 -0.24530 -0.04314 -0.19145
|
|
284 12D 0 0.01224 0.21987 -0.21987 0.43974 -0.56239
|
|
285 12D+1 1.02635 0.21327 0.51569 0.51569 -0.34789
|
|
286 12D-1 1.01624 0.51569 0.21327 -0.51569 0.00000
|
|
287 12D+2 1.42848 0.38082 0.38082 0.00000 -0.32470
|
|
288 12D-2 0.01010 0.51569 -0.51569 0.21327 -0.34789
|
|
289 13F 0 0.00001 -0.00221 0.00221 0.02367 0.01326
|
|
290 13F+1 0.00299 0.00062 -0.01450 -0.00209 0.01946
|
|
291 13F-1 0.00288 -0.01450 0.00062 0.00209 0.00229
|
|
292 13F+2 0.00899 -0.00093 -0.00093 0.00000 -0.01316
|
|
293 13F-2 0.00000 0.00747 -0.00747 -0.00747 0.00000
|
|
294 13F+3 0.00360 -0.00232 0.01871 0.00118 0.01507
|
|
295 13F-3 -0.00352 -0.01871 0.00232 0.00118 -0.01854
|
|
296 14F 0 0.00077 0.11295 -0.11295 -0.15863 -0.10886
|
|
297 14F+1 -0.00813 0.03951 0.09714 0.17784 -0.39291
|
|
298 14F-1 -0.00975 0.09714 0.03951 -0.17784 0.12932
|
|
299 14F+2 0.09805 0.13746 0.13746 0.00000 -0.07925
|
|
300 14F-2 0.00000 0.08403 -0.08403 -0.08403 0.00000
|
|
301 14F+3 0.09173 0.17347 -0.12541 -0.00511 -0.30435
|
|
302 14F-3 -0.09145 0.12541 -0.17347 -0.00511 0.03753
|
|
303 15G 0 -0.00003 0.00050 -0.00050 -0.00055 0.01090
|
|
304 15G+1 -0.00108 0.00271 -0.00403 0.00339 0.00030
|
|
305 15G-1 -0.00121 -0.00403 0.00271 -0.00339 0.00191
|
|
306 15G+2 0.00475 0.00005 0.00005 0.00000 -0.00975
|
|
307 15G-2 -0.00007 0.00091 -0.00091 -0.00768 0.00939
|
|
308 15G+3 0.00780 0.00718 0.00055 -0.00226 -0.01015
|
|
309 15G-3 -0.00778 -0.00055 -0.00718 -0.00226 0.00072
|
|
310 15G+4 0.00003 0.00046 -0.00046 -0.00039 -0.01290
|
|
311 15G-4 -0.00765 -0.00396 -0.00396 0.00000 -0.00387
|
|
91 92 93 94 95
|
|
(T1)--V (T1)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 3.73727 3.73727 3.77309 3.77309 3.77309
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.02256
|
|
8 7PY 0.00000 0.00000 0.00000 0.02256 0.00000
|
|
9 7PZ 0.00000 0.00000 0.02256 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 -3.55639
|
|
11 8PY 0.00000 0.00000 0.00000 -3.55639 0.00000
|
|
12 8PZ 0.00000 0.00000 -3.55639 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 34.21437
|
|
14 9PY 0.00000 0.00000 0.00000 34.21437 0.00000
|
|
15 9PZ 0.00000 0.00000 34.21437 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 29.27470
|
|
17 10PY 0.00000 0.00000 0.00000 29.27470 0.00000
|
|
18 10PZ 0.00000 0.00000 29.27470 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.11285
|
|
20 11PY 0.00000 0.00000 0.00000 0.11285 0.00000
|
|
21 11PZ 0.00000 0.00000 0.11285 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 -0.13518 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 -0.13518
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 -0.13518 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 -0.00071 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 -0.00071
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 -0.00071 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 15.36606 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 15.36606
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 15.36606 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 7.44501 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 7.44501
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 7.44501 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.14019 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 -0.08585
|
|
44 16F-1 0.00000 -0.06845 0.00000 -0.08585 0.00000
|
|
45 16F+2 -0.08658 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 0.11083
|
|
48 16F-3 0.00000 0.05302 0.00000 -0.11083 0.00000
|
|
49 17F 0 0.00000 0.00000 -2.05762 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 1.26003
|
|
51 17F-1 0.00000 0.72205 0.00000 1.26003 0.00000
|
|
52 17F+2 0.91333 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 -1.62669
|
|
55 17F-3 0.00000 -0.55930 0.00000 1.62669 0.00000
|
|
56 18F 0 0.00000 0.00000 -1.91955 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 1.17548
|
|
58 18F-1 0.00000 2.25536 0.00000 1.17548 0.00000
|
|
59 18F+2 2.85282 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 -1.51754
|
|
62 18F-3 0.00000 -1.74699 0.00000 1.51754 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 -0.05184 0.00000 -0.04213 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 -0.04213
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.11915 0.00000 0.00000
|
|
68 19G+3 0.00000 0.01959 0.00000 -0.11146 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.11146
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 -0.05541 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 1.58926 0.00000 -0.74789 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 -0.74789
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 2.11534 0.00000 0.00000
|
|
77 20G+3 0.00000 -0.60068 0.00000 -1.97872 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 1.97872
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 1.69899 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 -0.09331 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 -0.16019
|
|
83 21H-1 0.00000 0.03939 0.00000 -0.16019 0.00000
|
|
84 21H+2 -0.05955 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 -0.11093
|
|
87 21H-3 0.00000 0.01823 0.00000 0.11093 0.00000
|
|
88 21H+4 0.00000 0.00000 -0.20078 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 -0.10515
|
|
91 21H-5 0.00000 -0.04077 0.00000 -0.10515 0.00000
|
|
92 2 H 1S 0.00000 0.00000 0.01569 0.01569 0.01569
|
|
93 2S 0.00000 0.00000 1.64720 1.64720 1.64720
|
|
94 3S 0.00000 0.00000 -20.14718 -20.14718 -20.14718
|
|
95 4S 0.00000 0.00000 -17.80944 -17.80944 -17.80944
|
|
96 5S 0.00000 0.00000 0.77956 0.77956 0.77956
|
|
97 6PX -0.00285 0.00285 -0.00460 -0.00460 -0.03023
|
|
98 6PY 0.00285 0.00000 -0.00460 -0.03023 -0.00460
|
|
99 6PZ 0.00000 -0.00285 -0.03023 -0.00460 -0.00460
|
|
100 7PX 0.05795 -0.05795 -0.06709 -0.06709 0.08905
|
|
101 7PY -0.05795 0.00000 -0.06709 0.08905 -0.06709
|
|
102 7PZ 0.00000 0.05795 0.08905 -0.06709 -0.06709
|
|
103 8PX -1.34593 1.34593 5.49128 5.49128 4.12882
|
|
104 8PY 1.34593 0.00000 5.49128 4.12882 5.49128
|
|
105 8PZ 0.00000 -1.34593 4.12882 5.49128 5.49128
|
|
106 9PX -0.59821 0.59821 5.15296 5.15296 3.84237
|
|
107 9PY 0.59821 0.00000 5.15296 3.84237 5.15296
|
|
108 9PZ 0.00000 -0.59821 3.84237 5.15296 5.15296
|
|
109 10D 0 0.00000 -0.05148 -0.00494 0.00247 0.00247
|
|
110 10D+1 -0.02525 0.00000 0.04900 0.04091 0.04900
|
|
111 10D-1 0.02525 -0.02525 0.04900 0.04900 0.04091
|
|
112 10D+2 -0.05944 0.02972 0.00000 0.00428 -0.00428
|
|
113 10D-2 0.00000 0.02525 0.04091 0.04900 0.04900
|
|
114 11D 0 0.00000 0.34633 0.05654 -0.02827 -0.02827
|
|
115 11D+1 0.19145 0.00000 -0.57025 -0.53708 -0.57025
|
|
116 11D-1 -0.19145 0.19145 -0.57025 -0.57025 -0.53708
|
|
117 11D+2 0.39991 -0.19995 0.00000 -0.04896 0.04896
|
|
118 11D-2 0.00000 -0.19145 -0.53708 -0.57025 -0.57025
|
|
119 12D 0 0.00000 0.56239 0.68194 -0.34097 -0.34097
|
|
120 12D+1 0.34789 0.00000 -1.11383 -2.07518 -1.11383
|
|
121 12D-1 -0.34789 0.34789 -1.11383 -1.11383 -2.07518
|
|
122 12D+2 0.64939 -0.32470 0.00000 -0.59057 0.59057
|
|
123 12D-2 0.00000 -0.34789 -2.07518 -1.11383 -1.11383
|
|
124 13F 0 0.00000 0.01326 -0.00516 -0.01142 -0.01142
|
|
125 13F+1 -0.01853 -0.00229 0.00797 0.00601 0.00316
|
|
126 13F-1 0.01853 0.01946 0.00797 0.00316 0.00601
|
|
127 13F+2 0.02461 0.01316 0.00000 -0.00124 0.00124
|
|
128 13F-2 0.00000 0.00000 0.03792 0.03792 0.03792
|
|
129 13F+3 0.00242 -0.01854 -0.00827 -0.00979 -0.00408
|
|
130 13F-3 0.00242 -0.01507 0.00827 0.00408 0.00979
|
|
131 14F 0 0.00000 -0.10886 -0.27360 -0.13961 -0.13961
|
|
132 14F+1 0.00400 -0.12932 -0.00243 0.17342 0.16754
|
|
133 14F-1 -0.00400 -0.39291 -0.00243 0.16754 0.17342
|
|
134 14F+2 -0.49700 0.07925 0.00000 0.11122 -0.11122
|
|
135 14F-2 0.00000 0.00000 0.20282 0.20282 0.20282
|
|
136 14F+3 -0.13459 0.03753 -0.17848 -0.04227 -0.21630
|
|
137 14F-3 -0.13459 0.30435 0.17848 0.21630 0.04227
|
|
138 15G 0 0.00000 -0.01090 0.00554 0.01117 0.01117
|
|
139 15G+1 0.00694 0.00191 0.00907 0.00234 -0.00057
|
|
140 15G-1 -0.00694 -0.00030 0.00907 -0.00057 0.00234
|
|
141 15G+2 0.01950 -0.00975 0.00000 -0.00504 0.00504
|
|
142 15G-2 0.00000 0.00939 -0.00661 -0.01202 -0.01202
|
|
143 15G+3 0.00742 -0.00072 0.00943 0.00618 0.01307
|
|
144 15G-3 0.00742 -0.01015 -0.00943 -0.01307 -0.00618
|
|
145 15G+4 0.00000 0.01290 0.01230 0.00563 0.00563
|
|
146 15G-4 0.00204 0.00387 0.00000 -0.00515 0.00515
|
|
147 3 H 1S 0.00000 0.00000 0.01569 -0.01569 -0.01569
|
|
148 2S 0.00000 0.00000 1.64720 -1.64720 -1.64720
|
|
149 3S 0.00000 0.00000 -20.14718 20.14718 20.14718
|
|
150 4S 0.00000 0.00000 -17.80944 17.80944 17.80944
|
|
151 5S 0.00000 0.00000 0.77956 -0.77956 -0.77956
|
|
152 6PX 0.00285 0.00285 0.00460 -0.00460 -0.03023
|
|
153 6PY -0.00285 0.00000 0.00460 -0.03023 -0.00460
|
|
154 6PZ 0.00000 0.00285 -0.03023 0.00460 0.00460
|
|
155 7PX -0.05795 -0.05795 0.06709 -0.06709 0.08905
|
|
156 7PY 0.05795 0.00000 0.06709 0.08905 -0.06709
|
|
157 7PZ 0.00000 -0.05795 0.08905 0.06709 0.06709
|
|
158 8PX 1.34593 1.34593 -5.49128 5.49128 4.12882
|
|
159 8PY -1.34593 0.00000 -5.49128 4.12882 5.49128
|
|
160 8PZ 0.00000 1.34593 4.12882 -5.49128 -5.49128
|
|
161 9PX 0.59821 0.59821 -5.15296 5.15296 3.84237
|
|
162 9PY -0.59821 0.00000 -5.15296 3.84237 5.15296
|
|
163 9PZ 0.00000 0.59821 3.84237 -5.15296 -5.15296
|
|
164 10D 0 0.00000 0.05148 -0.00494 -0.00247 -0.00247
|
|
165 10D+1 0.02525 0.00000 -0.04900 0.04091 0.04900
|
|
166 10D-1 -0.02525 -0.02525 -0.04900 0.04900 0.04091
|
|
167 10D+2 -0.05944 -0.02972 0.00000 -0.00428 0.00428
|
|
168 10D-2 0.00000 -0.02525 0.04091 -0.04900 -0.04900
|
|
169 11D 0 0.00000 -0.34633 0.05654 0.02827 0.02827
|
|
170 11D+1 -0.19145 0.00000 0.57025 -0.53708 -0.57025
|
|
171 11D-1 0.19145 0.19145 0.57025 -0.57025 -0.53708
|
|
172 11D+2 0.39991 0.19995 0.00000 0.04896 -0.04896
|
|
173 11D-2 0.00000 0.19145 -0.53708 0.57025 0.57025
|
|
174 12D 0 0.00000 -0.56239 0.68194 0.34097 0.34097
|
|
175 12D+1 -0.34789 0.00000 1.11383 -2.07518 -1.11383
|
|
176 12D-1 0.34789 0.34789 1.11383 -1.11383 -2.07518
|
|
177 12D+2 0.64939 0.32470 0.00000 0.59057 -0.59057
|
|
178 12D-2 0.00000 0.34789 -2.07518 1.11383 1.11383
|
|
179 13F 0 0.00000 -0.01326 -0.00516 0.01142 0.01142
|
|
180 13F+1 0.01853 -0.00229 -0.00797 0.00601 0.00316
|
|
181 13F-1 -0.01853 0.01946 -0.00797 0.00316 0.00601
|
|
182 13F+2 0.02461 -0.01316 0.00000 0.00124 -0.00124
|
|
183 13F-2 0.00000 0.00000 0.03792 -0.03792 -0.03792
|
|
184 13F+3 -0.00242 -0.01854 0.00827 -0.00979 -0.00408
|
|
185 13F-3 -0.00242 -0.01507 -0.00827 0.00408 0.00979
|
|
186 14F 0 0.00000 0.10886 -0.27360 0.13961 0.13961
|
|
187 14F+1 -0.00400 -0.12932 0.00243 0.17342 0.16754
|
|
188 14F-1 0.00400 -0.39291 0.00243 0.16754 0.17342
|
|
189 14F+2 -0.49700 -0.07925 0.00000 -0.11122 0.11122
|
|
190 14F-2 0.00000 0.00000 0.20282 -0.20282 -0.20282
|
|
191 14F+3 0.13459 0.03753 0.17848 -0.04227 -0.21630
|
|
192 14F-3 0.13459 0.30435 -0.17848 0.21630 0.04227
|
|
193 15G 0 0.00000 0.01090 0.00554 -0.01117 -0.01117
|
|
194 15G+1 -0.00694 0.00191 -0.00907 0.00234 -0.00057
|
|
195 15G-1 0.00694 -0.00030 -0.00907 -0.00057 0.00234
|
|
196 15G+2 0.01950 0.00975 0.00000 0.00504 -0.00504
|
|
197 15G-2 0.00000 -0.00939 -0.00661 0.01202 0.01202
|
|
198 15G+3 -0.00742 -0.00072 -0.00943 0.00618 0.01307
|
|
199 15G-3 -0.00742 -0.01015 0.00943 -0.01307 -0.00618
|
|
200 15G+4 0.00000 -0.01290 0.01230 -0.00563 -0.00563
|
|
201 15G-4 0.00204 -0.00387 0.00000 0.00515 -0.00515
|
|
202 4 H 1S 0.00000 0.00000 -0.01569 -0.01569 0.01569
|
|
203 2S 0.00000 0.00000 -1.64720 -1.64720 1.64720
|
|
204 3S 0.00000 0.00000 20.14718 20.14718 -20.14718
|
|
205 4S 0.00000 0.00000 17.80944 17.80944 -17.80944
|
|
206 5S 0.00000 0.00000 -0.77956 -0.77956 0.77956
|
|
207 6PX 0.00285 -0.00285 0.00460 0.00460 -0.03023
|
|
208 6PY 0.00285 0.00000 -0.00460 -0.03023 0.00460
|
|
209 6PZ 0.00000 -0.00285 -0.03023 -0.00460 0.00460
|
|
210 7PX -0.05795 0.05795 0.06709 0.06709 0.08905
|
|
211 7PY -0.05795 0.00000 -0.06709 0.08905 0.06709
|
|
212 7PZ 0.00000 0.05795 0.08905 -0.06709 0.06709
|
|
213 8PX 1.34593 -1.34593 -5.49128 -5.49128 4.12882
|
|
214 8PY 1.34593 0.00000 5.49128 4.12882 -5.49128
|
|
215 8PZ 0.00000 -1.34593 4.12882 5.49128 -5.49128
|
|
216 9PX 0.59821 -0.59821 -5.15296 -5.15296 3.84237
|
|
217 9PY 0.59821 0.00000 5.15296 3.84237 -5.15296
|
|
218 9PZ 0.00000 -0.59821 3.84237 5.15296 -5.15296
|
|
219 10D 0 0.00000 0.05148 0.00494 -0.00247 0.00247
|
|
220 10D+1 -0.02525 0.00000 0.04900 0.04091 -0.04900
|
|
221 10D-1 -0.02525 0.02525 -0.04900 -0.04900 0.04091
|
|
222 10D+2 0.05944 -0.02972 0.00000 -0.00428 -0.00428
|
|
223 10D-2 0.00000 0.02525 0.04091 0.04900 -0.04900
|
|
224 11D 0 0.00000 -0.34633 -0.05654 0.02827 -0.02827
|
|
225 11D+1 0.19145 0.00000 -0.57025 -0.53708 0.57025
|
|
226 11D-1 0.19145 -0.19145 0.57025 0.57025 -0.53708
|
|
227 11D+2 -0.39991 0.19995 0.00000 0.04896 0.04896
|
|
228 11D-2 0.00000 -0.19145 -0.53708 -0.57025 0.57025
|
|
229 12D 0 0.00000 -0.56239 -0.68194 0.34097 -0.34097
|
|
230 12D+1 0.34789 0.00000 -1.11383 -2.07518 1.11383
|
|
231 12D-1 0.34789 -0.34789 1.11383 1.11383 -2.07518
|
|
232 12D+2 -0.64939 0.32470 0.00000 0.59057 0.59057
|
|
233 12D-2 0.00000 -0.34789 -2.07518 -1.11383 1.11383
|
|
234 13F 0 0.00000 0.01326 -0.00516 -0.01142 0.01142
|
|
235 13F+1 0.01853 0.00229 -0.00797 -0.00601 0.00316
|
|
236 13F-1 0.01853 0.01946 0.00797 0.00316 -0.00601
|
|
237 13F+2 0.02461 0.01316 0.00000 -0.00124 -0.00124
|
|
238 13F-2 0.00000 0.00000 -0.03792 -0.03792 0.03792
|
|
239 13F+3 -0.00242 0.01854 0.00827 0.00979 -0.00408
|
|
240 13F-3 0.00242 -0.01507 0.00827 0.00408 -0.00979
|
|
241 14F 0 0.00000 -0.10886 -0.27360 -0.13961 0.13961
|
|
242 14F+1 -0.00400 0.12932 0.00243 -0.17342 0.16754
|
|
243 14F-1 -0.00400 -0.39291 -0.00243 0.16754 -0.17342
|
|
244 14F+2 -0.49700 0.07925 0.00000 0.11122 0.11122
|
|
245 14F-2 0.00000 0.00000 -0.20282 -0.20282 0.20282
|
|
246 14F+3 0.13459 -0.03753 0.17848 0.04227 -0.21630
|
|
247 14F-3 -0.13459 0.30435 0.17848 0.21630 -0.04227
|
|
248 15G 0 0.00000 0.01090 -0.00554 -0.01117 0.01117
|
|
249 15G+1 0.00694 0.00191 0.00907 0.00234 0.00057
|
|
250 15G-1 0.00694 0.00030 -0.00907 0.00057 0.00234
|
|
251 15G+2 -0.01950 0.00975 0.00000 0.00504 0.00504
|
|
252 15G-2 0.00000 0.00939 -0.00661 -0.01202 0.01202
|
|
253 15G+3 0.00742 -0.00072 0.00943 0.00618 -0.01307
|
|
254 15G-3 -0.00742 0.01015 0.00943 0.01307 -0.00618
|
|
255 15G+4 0.00000 -0.01290 -0.01230 -0.00563 0.00563
|
|
256 15G-4 0.00204 0.00387 0.00000 -0.00515 -0.00515
|
|
257 5 H 1S 0.00000 0.00000 -0.01569 0.01569 -0.01569
|
|
258 2S 0.00000 0.00000 -1.64720 1.64720 -1.64720
|
|
259 3S 0.00000 0.00000 20.14718 -20.14718 20.14718
|
|
260 4S 0.00000 0.00000 17.80944 -17.80944 17.80944
|
|
261 5S 0.00000 0.00000 -0.77956 0.77956 -0.77956
|
|
262 6PX -0.00285 -0.00285 -0.00460 0.00460 -0.03023
|
|
263 6PY -0.00285 0.00000 0.00460 -0.03023 0.00460
|
|
264 6PZ 0.00000 0.00285 -0.03023 0.00460 -0.00460
|
|
265 7PX 0.05795 0.05795 -0.06709 0.06709 0.08905
|
|
266 7PY 0.05795 0.00000 0.06709 0.08905 0.06709
|
|
267 7PZ 0.00000 -0.05795 0.08905 0.06709 -0.06709
|
|
268 8PX -1.34593 -1.34593 5.49128 -5.49128 4.12882
|
|
269 8PY -1.34593 0.00000 -5.49128 4.12882 -5.49128
|
|
270 8PZ 0.00000 1.34593 4.12882 -5.49128 5.49128
|
|
271 9PX -0.59821 -0.59821 5.15296 -5.15296 3.84237
|
|
272 9PY -0.59821 0.00000 -5.15296 3.84237 -5.15296
|
|
273 9PZ 0.00000 0.59821 3.84237 -5.15296 5.15296
|
|
274 10D 0 0.00000 -0.05148 0.00494 0.00247 -0.00247
|
|
275 10D+1 0.02525 0.00000 -0.04900 0.04091 -0.04900
|
|
276 10D-1 0.02525 0.02525 0.04900 -0.04900 0.04091
|
|
277 10D+2 0.05944 0.02972 0.00000 0.00428 0.00428
|
|
278 10D-2 0.00000 -0.02525 0.04091 -0.04900 0.04900
|
|
279 11D 0 0.00000 0.34633 -0.05654 -0.02827 0.02827
|
|
280 11D+1 -0.19145 0.00000 0.57025 -0.53708 0.57025
|
|
281 11D-1 -0.19145 -0.19145 -0.57025 0.57025 -0.53708
|
|
282 11D+2 -0.39991 -0.19995 0.00000 -0.04896 -0.04896
|
|
283 11D-2 0.00000 0.19145 -0.53708 0.57025 -0.57025
|
|
284 12D 0 0.00000 0.56239 -0.68194 -0.34097 0.34097
|
|
285 12D+1 -0.34789 0.00000 1.11383 -2.07518 1.11383
|
|
286 12D-1 -0.34789 -0.34789 -1.11383 1.11383 -2.07518
|
|
287 12D+2 -0.64939 -0.32470 0.00000 -0.59057 -0.59057
|
|
288 12D-2 0.00000 0.34789 -2.07518 1.11383 -1.11383
|
|
289 13F 0 0.00000 -0.01326 -0.00516 0.01142 -0.01142
|
|
290 13F+1 -0.01853 0.00229 0.00797 -0.00601 0.00316
|
|
291 13F-1 -0.01853 0.01946 -0.00797 0.00316 -0.00601
|
|
292 13F+2 0.02461 -0.01316 0.00000 0.00124 0.00124
|
|
293 13F-2 0.00000 0.00000 -0.03792 0.03792 -0.03792
|
|
294 13F+3 0.00242 0.01854 -0.00827 0.00979 -0.00408
|
|
295 13F-3 -0.00242 -0.01507 -0.00827 0.00408 -0.00979
|
|
296 14F 0 0.00000 0.10886 -0.27360 0.13961 -0.13961
|
|
297 14F+1 0.00400 0.12932 -0.00243 -0.17342 0.16754
|
|
298 14F-1 0.00400 -0.39291 0.00243 0.16754 -0.17342
|
|
299 14F+2 -0.49700 -0.07925 0.00000 -0.11122 -0.11122
|
|
300 14F-2 0.00000 0.00000 -0.20282 0.20282 -0.20282
|
|
301 14F+3 -0.13459 -0.03753 -0.17848 0.04227 -0.21630
|
|
302 14F-3 0.13459 0.30435 -0.17848 0.21630 -0.04227
|
|
303 15G 0 0.00000 -0.01090 -0.00554 0.01117 -0.01117
|
|
304 15G+1 -0.00694 0.00191 -0.00907 0.00234 0.00057
|
|
305 15G-1 -0.00694 0.00030 0.00907 0.00057 0.00234
|
|
306 15G+2 -0.01950 -0.00975 0.00000 -0.00504 -0.00504
|
|
307 15G-2 0.00000 -0.00939 -0.00661 0.01202 -0.01202
|
|
308 15G+3 -0.00742 -0.00072 -0.00943 0.00618 -0.01307
|
|
309 15G-3 0.00742 0.01015 -0.00943 0.01307 -0.00618
|
|
310 15G+4 0.00000 0.01290 -0.01230 0.00563 -0.00563
|
|
311 15G-4 0.00204 -0.00387 0.00000 0.00515 0.00515
|
|
96 97 98 99 100
|
|
(A1)--V (T2)--V (T2)--V (T2)--V (A2)--V
|
|
Eigenvalues -- 3.91657 4.07599 4.07599 4.07599 4.11620
|
|
1 1 C 1S -0.00900 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.02813 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.19093 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -8.39730 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 34.98840 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 5.97333 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 -0.04180 0.00000
|
|
8 7PY 0.00000 0.00000 -0.04180 0.00000 0.00000
|
|
9 7PZ 0.00000 -0.04180 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 -1.44017 0.00000
|
|
11 8PY 0.00000 0.00000 -1.44017 0.00000 0.00000
|
|
12 8PZ 0.00000 -1.44017 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 8.13400 0.00000
|
|
14 9PY 0.00000 0.00000 8.13400 0.00000 0.00000
|
|
15 9PZ 0.00000 8.13400 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 6.13951 0.00000
|
|
17 10PY 0.00000 0.00000 6.13951 0.00000 0.00000
|
|
18 10PZ 0.00000 6.13951 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.12374 0.00000
|
|
20 11PY 0.00000 0.00000 0.12374 0.00000 0.00000
|
|
21 11PZ 0.00000 0.12374 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 -0.02829 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 -0.02829 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 -0.02829 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 0.21794 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.21794 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.21794 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 1.59146 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 1.59146 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 1.59146 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 1.93790 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 1.93790 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 1.93790 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 -0.04639 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.02841 0.00000
|
|
44 16F-1 0.00000 0.00000 0.02841 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 -0.08318 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 -0.03668 0.00000
|
|
48 16F-3 0.00000 0.00000 0.03668 0.00000 0.00000
|
|
49 17F 0 0.00000 0.23440 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 -0.14354 0.00000
|
|
51 17F-1 0.00000 0.00000 -0.14354 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.49136 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.18531 0.00000
|
|
55 17F-3 0.00000 0.00000 -0.18531 0.00000 0.00000
|
|
56 18F 0 0.00000 -1.86612 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 1.14276 0.00000
|
|
58 18F-1 0.00000 0.00000 1.14276 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 5.00082 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 -1.47530 0.00000
|
|
62 18F-3 0.00000 0.00000 1.47530 0.00000 0.00000
|
|
63 19G 0 0.08947 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00344 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00344 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 -0.00972 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00910 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 -0.00910 0.00000
|
|
70 19G+4 0.07561 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 -1.20118 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 -0.32674 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 -0.32674 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.92417 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 -0.86448 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.86448 0.00000
|
|
79 20G+4 -1.01518 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 -0.11757 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 -0.04002 0.00000
|
|
83 21H-1 0.00000 0.00000 -0.04002 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 0.08495 0.00000
|
|
87 21H-3 0.00000 0.00000 -0.08495 0.00000 0.00000
|
|
88 21H+4 0.00000 0.02950 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 -0.07666 0.00000
|
|
91 21H-5 0.00000 0.00000 -0.07666 0.00000 0.00000
|
|
92 2 H 1S 0.01487 0.00254 0.00254 0.00254 0.00000
|
|
93 2S 0.31258 0.00104 0.00104 0.00104 0.00000
|
|
94 3S -8.68786 -4.16029 -4.16029 -4.16029 0.00000
|
|
95 4S -3.43737 -2.64115 -2.64115 -2.64115 0.00000
|
|
96 5S -0.33738 0.11063 0.11063 0.11063 0.00000
|
|
97 6PX -0.01153 -0.00094 -0.00094 0.00457 0.00000
|
|
98 6PY -0.01153 -0.00094 0.00457 -0.00094 0.00000
|
|
99 6PZ -0.01153 0.00457 -0.00094 -0.00094 0.00000
|
|
100 7PX 0.09520 -0.01831 -0.01831 -0.02265 0.00000
|
|
101 7PY 0.09520 -0.01831 -0.02265 -0.01831 0.00000
|
|
102 7PZ 0.09520 -0.02265 -0.01831 -0.01831 0.00000
|
|
103 8PX 1.24404 1.18215 1.18215 0.45928 0.00000
|
|
104 8PY 1.24404 1.18215 0.45928 1.18215 0.00000
|
|
105 8PZ 1.24404 0.45928 1.18215 1.18215 0.00000
|
|
106 9PX 1.01954 0.64915 0.64915 0.04201 0.00000
|
|
107 9PY 1.01954 0.64915 0.04201 0.64915 0.00000
|
|
108 9PZ 1.01954 0.04201 0.64915 0.64915 0.00000
|
|
109 10D 0 0.00000 -0.00858 0.00429 0.00429 0.00000
|
|
110 10D+1 -0.00502 0.01263 0.00728 0.01263 0.00000
|
|
111 10D-1 -0.00502 0.01263 0.01263 0.00728 0.00000
|
|
112 10D+2 0.00000 0.00000 0.00743 -0.00743 0.00000
|
|
113 10D-2 -0.00502 0.00728 0.01263 0.01263 0.00000
|
|
114 11D 0 0.00000 0.11416 -0.05708 -0.05708 0.00000
|
|
115 11D+1 -0.05807 -0.08603 -0.12738 -0.08603 0.00000
|
|
116 11D-1 -0.05807 -0.08603 -0.08603 -0.12738 0.00000
|
|
117 11D+2 0.00000 0.00000 -0.09887 0.09887 0.00000
|
|
118 11D-2 -0.05807 -0.12738 -0.08603 -0.08603 0.00000
|
|
119 12D 0 0.00000 0.75543 -0.37771 -0.37771 0.00000
|
|
120 12D+1 -0.13867 -0.08896 -0.25759 -0.08896 0.00000
|
|
121 12D-1 -0.13867 -0.08896 -0.08896 -0.25759 0.00000
|
|
122 12D+2 0.00000 0.00000 -0.65422 0.65422 0.00000
|
|
123 12D-2 -0.13867 -0.25759 -0.08896 -0.08896 0.00000
|
|
124 13F 0 0.00722 -0.02410 -0.03020 -0.03020 0.00000
|
|
125 13F+1 -0.00442 0.00164 0.03534 0.01476 0.03410
|
|
126 13F-1 -0.00442 0.00164 0.01476 0.03534 -0.03410
|
|
127 13F+2 0.00000 0.00000 0.02131 -0.02131 -0.04313
|
|
128 13F-2 0.02412 -0.04054 -0.04054 -0.04054 0.00000
|
|
129 13F+3 0.00571 -0.03692 -0.01082 -0.01905 0.02641
|
|
130 13F-3 -0.00571 0.03692 0.01905 0.01082 0.02641
|
|
131 14F 0 -0.05559 0.02837 0.24967 0.24967 0.00000
|
|
132 14F+1 0.03404 -0.14069 -0.16510 -0.01737 -0.26346
|
|
133 14F-1 0.03404 -0.14069 -0.01737 -0.16510 0.26346
|
|
134 14F+2 0.00000 0.00000 -0.01544 0.01544 0.33325
|
|
135 14F-2 -0.15242 0.39065 0.39065 0.39065 0.00000
|
|
136 14F+3 -0.04394 0.20684 0.18793 0.02243 -0.20407
|
|
137 14F-3 0.04394 -0.20684 -0.02243 -0.18793 -0.20407
|
|
138 15G 0 -0.00673 -0.00059 0.00144 0.00144 0.00000
|
|
139 15G+1 0.00048 0.01094 -0.00221 -0.00624 -0.00285
|
|
140 15G-1 0.00048 0.01094 -0.00624 -0.00221 0.00285
|
|
141 15G+2 0.00000 0.00000 -0.00181 0.00181 0.00000
|
|
142 15G-2 -0.00135 0.00625 -0.00665 -0.00665 0.00000
|
|
143 15G+3 0.00127 0.00297 -0.00585 0.00947 0.00108
|
|
144 15G-3 -0.00127 -0.00297 -0.00947 0.00585 0.00108
|
|
145 15G+4 -0.00569 0.00224 -0.00015 -0.00015 0.00000
|
|
146 15G-4 0.00000 0.00000 -0.00919 0.00919 -0.00304
|
|
147 3 H 1S 0.01487 0.00254 -0.00254 -0.00254 0.00000
|
|
148 2S 0.31258 0.00104 -0.00104 -0.00104 0.00000
|
|
149 3S -8.68786 -4.16029 4.16029 4.16029 0.00000
|
|
150 4S -3.43737 -2.64115 2.64115 2.64115 0.00000
|
|
151 5S -0.33738 0.11063 -0.11063 -0.11063 0.00000
|
|
152 6PX 0.01153 0.00094 -0.00094 0.00457 0.00000
|
|
153 6PY 0.01153 0.00094 0.00457 -0.00094 0.00000
|
|
154 6PZ -0.01153 0.00457 0.00094 0.00094 0.00000
|
|
155 7PX -0.09520 0.01831 -0.01831 -0.02265 0.00000
|
|
156 7PY -0.09520 0.01831 -0.02265 -0.01831 0.00000
|
|
157 7PZ 0.09520 -0.02265 0.01831 0.01831 0.00000
|
|
158 8PX -1.24404 -1.18215 1.18215 0.45928 0.00000
|
|
159 8PY -1.24404 -1.18215 0.45928 1.18215 0.00000
|
|
160 8PZ 1.24404 0.45928 -1.18215 -1.18215 0.00000
|
|
161 9PX -1.01954 -0.64915 0.64915 0.04201 0.00000
|
|
162 9PY -1.01954 -0.64915 0.04201 0.64915 0.00000
|
|
163 9PZ 1.01954 0.04201 -0.64915 -0.64915 0.00000
|
|
164 10D 0 0.00000 -0.00858 -0.00429 -0.00429 0.00000
|
|
165 10D+1 0.00502 -0.01263 0.00728 0.01263 0.00000
|
|
166 10D-1 0.00502 -0.01263 0.01263 0.00728 0.00000
|
|
167 10D+2 0.00000 0.00000 -0.00743 0.00743 0.00000
|
|
168 10D-2 -0.00502 0.00728 -0.01263 -0.01263 0.00000
|
|
169 11D 0 0.00000 0.11416 0.05708 0.05708 0.00000
|
|
170 11D+1 0.05807 0.08603 -0.12738 -0.08603 0.00000
|
|
171 11D-1 0.05807 0.08603 -0.08603 -0.12738 0.00000
|
|
172 11D+2 0.00000 0.00000 0.09887 -0.09887 0.00000
|
|
173 11D-2 -0.05807 -0.12738 0.08603 0.08603 0.00000
|
|
174 12D 0 0.00000 0.75543 0.37771 0.37771 0.00000
|
|
175 12D+1 0.13867 0.08896 -0.25759 -0.08896 0.00000
|
|
176 12D-1 0.13867 0.08896 -0.08896 -0.25759 0.00000
|
|
177 12D+2 0.00000 0.00000 0.65422 -0.65422 0.00000
|
|
178 12D-2 -0.13867 -0.25759 0.08896 0.08896 0.00000
|
|
179 13F 0 0.00722 -0.02410 0.03020 0.03020 0.00000
|
|
180 13F+1 0.00442 -0.00164 0.03534 0.01476 -0.03410
|
|
181 13F-1 0.00442 -0.00164 0.01476 0.03534 0.03410
|
|
182 13F+2 0.00000 0.00000 -0.02131 0.02131 -0.04313
|
|
183 13F-2 0.02412 -0.04054 0.04054 0.04054 0.00000
|
|
184 13F+3 -0.00571 0.03692 -0.01082 -0.01905 -0.02641
|
|
185 13F-3 0.00571 -0.03692 0.01905 0.01082 -0.02641
|
|
186 14F 0 -0.05559 0.02837 -0.24967 -0.24967 0.00000
|
|
187 14F+1 -0.03404 0.14069 -0.16510 -0.01737 0.26346
|
|
188 14F-1 -0.03404 0.14069 -0.01737 -0.16510 -0.26346
|
|
189 14F+2 0.00000 0.00000 0.01544 -0.01544 0.33325
|
|
190 14F-2 -0.15242 0.39065 -0.39065 -0.39065 0.00000
|
|
191 14F+3 0.04394 -0.20684 0.18793 0.02243 0.20407
|
|
192 14F-3 -0.04394 0.20684 -0.02243 -0.18793 0.20407
|
|
193 15G 0 -0.00673 -0.00059 -0.00144 -0.00144 0.00000
|
|
194 15G+1 -0.00048 -0.01094 -0.00221 -0.00624 0.00285
|
|
195 15G-1 -0.00048 -0.01094 -0.00624 -0.00221 -0.00285
|
|
196 15G+2 0.00000 0.00000 0.00181 -0.00181 0.00000
|
|
197 15G-2 -0.00135 0.00625 0.00665 0.00665 0.00000
|
|
198 15G+3 -0.00127 -0.00297 -0.00585 0.00947 -0.00108
|
|
199 15G-3 0.00127 0.00297 -0.00947 0.00585 -0.00108
|
|
200 15G+4 -0.00569 0.00224 0.00015 0.00015 0.00000
|
|
201 15G-4 0.00000 0.00000 0.00919 -0.00919 -0.00304
|
|
202 4 H 1S 0.01487 -0.00254 -0.00254 0.00254 0.00000
|
|
203 2S 0.31258 -0.00104 -0.00104 0.00104 0.00000
|
|
204 3S -8.68786 4.16029 4.16029 -4.16029 0.00000
|
|
205 4S -3.43737 2.64115 2.64115 -2.64115 0.00000
|
|
206 5S -0.33738 -0.11063 -0.11063 0.11063 0.00000
|
|
207 6PX -0.01153 0.00094 0.00094 0.00457 0.00000
|
|
208 6PY 0.01153 -0.00094 0.00457 0.00094 0.00000
|
|
209 6PZ 0.01153 0.00457 -0.00094 0.00094 0.00000
|
|
210 7PX 0.09520 0.01831 0.01831 -0.02265 0.00000
|
|
211 7PY -0.09520 -0.01831 -0.02265 0.01831 0.00000
|
|
212 7PZ -0.09520 -0.02265 -0.01831 0.01831 0.00000
|
|
213 8PX 1.24404 -1.18215 -1.18215 0.45928 0.00000
|
|
214 8PY -1.24404 1.18215 0.45928 -1.18215 0.00000
|
|
215 8PZ -1.24404 0.45928 1.18215 -1.18215 0.00000
|
|
216 9PX 1.01954 -0.64915 -0.64915 0.04201 0.00000
|
|
217 9PY -1.01954 0.64915 0.04201 -0.64915 0.00000
|
|
218 9PZ -1.01954 0.04201 0.64915 -0.64915 0.00000
|
|
219 10D 0 0.00000 0.00858 -0.00429 0.00429 0.00000
|
|
220 10D+1 0.00502 0.01263 0.00728 -0.01263 0.00000
|
|
221 10D-1 -0.00502 -0.01263 -0.01263 0.00728 0.00000
|
|
222 10D+2 0.00000 0.00000 -0.00743 -0.00743 0.00000
|
|
223 10D-2 0.00502 0.00728 0.01263 -0.01263 0.00000
|
|
224 11D 0 0.00000 -0.11416 0.05708 -0.05708 0.00000
|
|
225 11D+1 0.05807 -0.08603 -0.12738 0.08603 0.00000
|
|
226 11D-1 -0.05807 0.08603 0.08603 -0.12738 0.00000
|
|
227 11D+2 0.00000 0.00000 0.09887 0.09887 0.00000
|
|
228 11D-2 0.05807 -0.12738 -0.08603 0.08603 0.00000
|
|
229 12D 0 0.00000 -0.75543 0.37771 -0.37771 0.00000
|
|
230 12D+1 0.13867 -0.08896 -0.25759 0.08896 0.00000
|
|
231 12D-1 -0.13867 0.08896 0.08896 -0.25759 0.00000
|
|
232 12D+2 0.00000 0.00000 0.65422 0.65422 0.00000
|
|
233 12D-2 0.13867 -0.25759 -0.08896 0.08896 0.00000
|
|
234 13F 0 -0.00722 -0.02410 -0.03020 0.03020 0.00000
|
|
235 13F+1 -0.00442 -0.00164 -0.03534 0.01476 0.03410
|
|
236 13F-1 0.00442 0.00164 0.01476 -0.03534 0.03410
|
|
237 13F+2 0.00000 0.00000 0.02131 0.02131 0.04313
|
|
238 13F-2 0.02412 0.04054 0.04054 -0.04054 0.00000
|
|
239 13F+3 0.00571 0.03692 0.01082 -0.01905 0.02641
|
|
240 13F-3 0.00571 0.03692 0.01905 -0.01082 -0.02641
|
|
241 14F 0 0.05559 0.02837 0.24967 -0.24967 0.00000
|
|
242 14F+1 0.03404 0.14069 0.16510 -0.01737 -0.26346
|
|
243 14F-1 -0.03404 -0.14069 -0.01737 0.16510 -0.26346
|
|
244 14F+2 0.00000 0.00000 -0.01544 -0.01544 -0.33325
|
|
245 14F-2 -0.15242 -0.39065 -0.39065 0.39065 0.00000
|
|
246 14F+3 -0.04394 -0.20684 -0.18793 0.02243 -0.20407
|
|
247 14F-3 -0.04394 -0.20684 -0.02243 0.18793 0.20407
|
|
248 15G 0 -0.00673 0.00059 -0.00144 0.00144 0.00000
|
|
249 15G+1 -0.00048 0.01094 -0.00221 0.00624 0.00285
|
|
250 15G-1 0.00048 -0.01094 0.00624 -0.00221 0.00285
|
|
251 15G+2 0.00000 0.00000 0.00181 0.00181 0.00000
|
|
252 15G-2 0.00135 0.00625 -0.00665 0.00665 0.00000
|
|
253 15G+3 -0.00127 0.00297 -0.00585 -0.00947 -0.00108
|
|
254 15G-3 -0.00127 0.00297 0.00947 0.00585 0.00108
|
|
255 15G+4 -0.00569 -0.00224 0.00015 -0.00015 0.00000
|
|
256 15G-4 0.00000 0.00000 -0.00919 -0.00919 0.00304
|
|
257 5 H 1S 0.01487 -0.00254 0.00254 -0.00254 0.00000
|
|
258 2S 0.31258 -0.00104 0.00104 -0.00104 0.00000
|
|
259 3S -8.68786 4.16029 -4.16029 4.16029 0.00000
|
|
260 4S -3.43737 2.64115 -2.64115 2.64115 0.00000
|
|
261 5S -0.33738 -0.11063 0.11063 -0.11063 0.00000
|
|
262 6PX 0.01153 -0.00094 0.00094 0.00457 0.00000
|
|
263 6PY -0.01153 0.00094 0.00457 0.00094 0.00000
|
|
264 6PZ 0.01153 0.00457 0.00094 -0.00094 0.00000
|
|
265 7PX -0.09520 -0.01831 0.01831 -0.02265 0.00000
|
|
266 7PY 0.09520 0.01831 -0.02265 0.01831 0.00000
|
|
267 7PZ -0.09520 -0.02265 0.01831 -0.01831 0.00000
|
|
268 8PX -1.24404 1.18215 -1.18215 0.45928 0.00000
|
|
269 8PY 1.24404 -1.18215 0.45928 -1.18215 0.00000
|
|
270 8PZ -1.24404 0.45928 -1.18215 1.18215 0.00000
|
|
271 9PX -1.01954 0.64915 -0.64915 0.04201 0.00000
|
|
272 9PY 1.01954 -0.64915 0.04201 -0.64915 0.00000
|
|
273 9PZ -1.01954 0.04201 -0.64915 0.64915 0.00000
|
|
274 10D 0 0.00000 0.00858 0.00429 -0.00429 0.00000
|
|
275 10D+1 -0.00502 -0.01263 0.00728 -0.01263 0.00000
|
|
276 10D-1 0.00502 0.01263 -0.01263 0.00728 0.00000
|
|
277 10D+2 0.00000 0.00000 0.00743 0.00743 0.00000
|
|
278 10D-2 0.00502 0.00728 -0.01263 0.01263 0.00000
|
|
279 11D 0 0.00000 -0.11416 -0.05708 0.05708 0.00000
|
|
280 11D+1 -0.05807 0.08603 -0.12738 0.08603 0.00000
|
|
281 11D-1 0.05807 -0.08603 0.08603 -0.12738 0.00000
|
|
282 11D+2 0.00000 0.00000 -0.09887 -0.09887 0.00000
|
|
283 11D-2 0.05807 -0.12738 0.08603 -0.08603 0.00000
|
|
284 12D 0 0.00000 -0.75543 -0.37771 0.37771 0.00000
|
|
285 12D+1 -0.13867 0.08896 -0.25759 0.08896 0.00000
|
|
286 12D-1 0.13867 -0.08896 0.08896 -0.25759 0.00000
|
|
287 12D+2 0.00000 0.00000 -0.65422 -0.65422 0.00000
|
|
288 12D-2 0.13867 -0.25759 0.08896 -0.08896 0.00000
|
|
289 13F 0 -0.00722 -0.02410 0.03020 -0.03020 0.00000
|
|
290 13F+1 0.00442 0.00164 -0.03534 0.01476 -0.03410
|
|
291 13F-1 -0.00442 -0.00164 0.01476 -0.03534 -0.03410
|
|
292 13F+2 0.00000 0.00000 -0.02131 -0.02131 0.04313
|
|
293 13F-2 0.02412 0.04054 -0.04054 0.04054 0.00000
|
|
294 13F+3 -0.00571 -0.03692 0.01082 -0.01905 -0.02641
|
|
295 13F-3 -0.00571 -0.03692 0.01905 -0.01082 0.02641
|
|
296 14F 0 0.05559 0.02837 -0.24967 0.24967 0.00000
|
|
297 14F+1 -0.03404 -0.14069 0.16510 -0.01737 0.26346
|
|
298 14F-1 0.03404 0.14069 -0.01737 0.16510 0.26346
|
|
299 14F+2 0.00000 0.00000 0.01544 0.01544 -0.33325
|
|
300 14F-2 -0.15242 -0.39065 0.39065 -0.39065 0.00000
|
|
301 14F+3 0.04394 0.20684 -0.18793 0.02243 0.20407
|
|
302 14F-3 0.04394 0.20684 -0.02243 0.18793 -0.20407
|
|
303 15G 0 -0.00673 0.00059 0.00144 -0.00144 0.00000
|
|
304 15G+1 0.00048 -0.01094 -0.00221 0.00624 -0.00285
|
|
305 15G-1 -0.00048 0.01094 0.00624 -0.00221 -0.00285
|
|
306 15G+2 0.00000 0.00000 -0.00181 -0.00181 0.00000
|
|
307 15G-2 0.00135 0.00625 0.00665 -0.00665 0.00000
|
|
308 15G+3 0.00127 -0.00297 -0.00585 -0.00947 0.00108
|
|
309 15G-3 0.00127 -0.00297 0.00947 0.00585 -0.00108
|
|
310 15G+4 -0.00569 -0.00224 -0.00015 0.00015 0.00000
|
|
311 15G-4 0.00000 0.00000 0.00919 0.00919 0.00304
|
|
101 102 103 104 105
|
|
(E)--V (E)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 4.12625 4.12625 4.16386 4.16386 4.19988
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.17105
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.03411
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -2.38095
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 2.74449
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 54.19321
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 13.65199
|
|
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 0.02933 0.00336 -0.00097 -0.00023 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 -0.00336 0.02933 0.00023 -0.00097 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.67343 -0.07707 -0.71894 -0.16884 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
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279 11D 0 0.33342 0.03816 0.45934 0.10787 0.00000
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|
280 11D+1 0.01769 0.04074 0.09981 0.33091 -0.26741
|
|
281 11D-1 -0.02644 0.03569 -0.23667 0.25189 0.26741
|
|
282 11D+2 -0.03816 0.33342 -0.10787 0.45934 0.00000
|
|
283 11D-2 0.04413 0.00505 0.33648 0.07902 0.26741
|
|
284 12D 0 0.86423 0.09890 2.31362 0.54335 0.00000
|
|
285 12D+1 0.30872 0.71098 0.30983 1.02725 -1.13339
|
|
286 12D-1 -0.46136 0.62285 -0.73471 0.78194 1.13339
|
|
287 12D+2 -0.09890 0.86423 -0.54335 2.31362 0.00000
|
|
288 12D-2 0.77009 0.08813 1.04453 0.24531 1.13339
|
|
289 13F 0 -0.03336 -0.00382 0.00301 0.00071 0.02537
|
|
290 13F+1 -0.00779 0.01982 0.00009 -0.00251 -0.01553
|
|
291 13F-1 0.00311 0.02107 0.00104 -0.00229 0.01553
|
|
292 13F+2 -0.00080 0.00696 0.00048 -0.00203 0.00000
|
|
293 13F-2 0.00000 0.00000 0.00000 0.00000 0.00193
|
|
294 13F+3 0.01925 -0.01878 -0.00260 0.00090 0.02005
|
|
295 13F-3 0.01451 0.02264 -0.00193 -0.00197 0.02005
|
|
296 14F 0 0.35565 0.04070 0.43330 0.10176 0.02012
|
|
297 14F+1 0.28325 -0.06299 0.58382 0.17456 -0.01232
|
|
298 14F-1 -0.26170 -0.12535 -0.60050 -0.10357 0.01232
|
|
299 14F+2 -0.02734 0.23892 -0.15761 0.67113 0.00000
|
|
300 14F-2 0.00000 0.00000 0.00000 0.00000 0.42051
|
|
301 14F+3 -0.05011 0.31506 0.06672 0.54551 0.01591
|
|
302 14F-3 0.02236 -0.31824 0.30257 -0.45879 0.01591
|
|
303 15G 0 -0.01129 -0.00129 -0.00693 -0.00163 0.01296
|
|
304 15G+1 0.00922 0.00245 0.03760 -0.00038 0.00564
|
|
305 15G-1 -0.00953 0.00030 -0.03350 -0.01707 -0.00564
|
|
306 15G+2 -0.00200 0.01749 -0.00252 0.01073 0.00000
|
|
307 15G-2 -0.01663 -0.00190 -0.02890 -0.00679 0.01596
|
|
308 15G+3 0.00364 0.01549 -0.00505 0.03053 0.01493
|
|
309 15G-3 0.00705 -0.01426 0.00907 -0.02958 0.01493
|
|
310 15G+4 0.01336 0.00153 0.00820 0.00193 0.01096
|
|
311 15G-4 0.00091 -0.00794 0.00882 -0.03757 0.00000
|
|
106 107 108 109 110
|
|
(T1)--V (T1)--V (T1)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 4.25816 4.25816 4.25816 4.54858 4.54858
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.02842
|
|
8 7PY 0.00000 0.00000 0.00000 0.02842 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 -1.93017
|
|
11 8PY 0.00000 0.00000 0.00000 -1.93017 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 15.33496
|
|
14 9PY 0.00000 0.00000 0.00000 15.33496 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 6.97584
|
|
17 10PY 0.00000 0.00000 0.00000 6.97584 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.72020
|
|
20 11PY 0.00000 0.00000 0.00000 0.72020 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 -0.00801 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 -0.00801
|
|
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 0.74394 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.74394
|
|
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 -5.00046 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 -5.00046
|
|
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 -0.20336 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 -0.20336
|
|
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 0.00576 0.00000 0.00000 0.00000 0.08626
|
|
44 16F-1 0.00000 0.00576 0.00000 0.08626 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00728 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00446 0.00000 0.00000 0.00000 -0.11136
|
|
48 16F-3 0.00000 -0.00446 0.00000 0.11136 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.02485 0.00000 0.00000 0.00000 -0.86740
|
|
51 17F-1 0.00000 0.02485 0.00000 -0.86740 0.00000
|
|
52 17F+2 0.00000 0.00000 0.03143 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.01925 0.00000 0.00000 0.00000 1.11980
|
|
55 17F-3 0.00000 -0.01925 0.00000 -1.11980 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.94476 0.00000 0.00000 0.00000 -0.85450
|
|
58 18F-1 0.00000 0.94476 0.00000 -0.85450 0.00000
|
|
59 18F+2 0.00000 0.00000 1.19503 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.73181 0.00000 0.00000 0.00000 1.10316
|
|
62 18F-3 0.00000 -0.73181 0.00000 -1.10316 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.03339 0.00000 -0.02046 0.00000
|
|
65 19G-1 0.03339 0.00000 0.00000 0.00000 -0.02046
|
|
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 -0.01262 0.00000 -0.05414 0.00000
|
|
69 19G-3 0.01262 0.00000 0.00000 0.00000 0.05414
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.03569 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 -0.40092 0.00000 -0.76463 0.00000
|
|
74 20G-1 -0.40092 0.00000 0.00000 0.00000 -0.76463
|
|
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 0.15153 0.00000 -2.02301 0.00000
|
|
78 20G-3 -0.15153 0.00000 0.00000 0.00000 2.02301
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 -0.42860 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.05487 0.00000 0.00000 0.00000 -0.05038
|
|
83 21H-1 0.00000 0.05487 0.00000 -0.05038 0.00000
|
|
84 21H+2 0.00000 0.00000 -0.08296 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 -0.02540 0.00000 0.00000 0.00000 0.25894
|
|
87 21H-3 0.00000 0.02540 0.00000 -0.25894 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 -0.05680 0.00000 0.00000 0.00000 -0.16447
|
|
91 21H-5 0.00000 -0.05680 0.00000 -0.16447 0.00000
|
|
92 2 H 1S 0.00000 0.00000 0.00000 -0.00904 -0.00904
|
|
93 2S 0.00000 0.00000 0.00000 0.13975 0.13975
|
|
94 3S 0.00000 0.00000 0.00000 -1.99580 -1.99580
|
|
95 4S 0.00000 0.00000 0.00000 -3.51012 -3.51012
|
|
96 5S 0.00000 0.00000 0.00000 -0.05454 -0.05454
|
|
97 6PX 0.00000 -0.00086 0.00086 0.01737 0.00632
|
|
98 6PY -0.00086 0.00000 -0.00086 0.00632 0.01737
|
|
99 6PZ 0.00086 0.00086 0.00000 0.01737 0.01737
|
|
100 7PX 0.00000 0.01993 -0.01993 -0.15915 0.02173
|
|
101 7PY 0.01993 0.00000 0.01993 0.02173 -0.15915
|
|
102 7PZ -0.01993 -0.01993 0.00000 -0.15915 -0.15915
|
|
103 8PX 0.00000 0.23099 -0.23099 2.09949 -1.88517
|
|
104 8PY 0.23099 0.00000 0.23099 -1.88517 2.09949
|
|
105 8PZ -0.23099 -0.23099 0.00000 2.09949 2.09949
|
|
106 9PX 0.00000 0.35730 -0.35730 1.80605 -0.87657
|
|
107 9PY 0.35730 0.00000 0.35730 -0.87657 1.80605
|
|
108 9PZ -0.35730 -0.35730 0.00000 1.80605 1.80605
|
|
109 10D 0 0.04078 0.04078 0.00000 0.02444 0.02444
|
|
110 10D+1 -0.01178 0.00000 -0.01178 0.01325 -0.00937
|
|
111 10D-1 0.00000 -0.01178 0.01178 -0.00937 0.01325
|
|
112 10D+2 0.02355 -0.02355 0.04709 0.04233 -0.04233
|
|
113 10D-2 0.01178 0.01178 0.00000 -0.00937 -0.00937
|
|
114 11D 0 -0.25018 -0.25018 0.00000 -0.19494 -0.19494
|
|
115 11D+1 0.05367 0.00000 0.05367 -0.10356 0.11028
|
|
116 11D-1 0.00000 0.05367 -0.05367 0.11028 -0.10356
|
|
117 11D+2 -0.14444 0.14444 -0.28888 -0.33765 0.33765
|
|
118 11D-2 -0.05367 -0.05367 0.00000 0.11028 0.11028
|
|
119 12D 0 0.42940 0.42940 0.00000 -1.14091 -1.14091
|
|
120 12D+1 0.03749 0.00000 0.03749 -1.71710 0.25610
|
|
121 12D-1 0.00000 0.03749 -0.03749 0.25610 -1.71710
|
|
122 12D+2 0.24792 -0.24792 0.49583 -1.97611 1.97611
|
|
123 12D-2 -0.03749 -0.03749 0.00000 0.25610 0.25610
|
|
124 13F 0 -0.01213 -0.01213 0.00000 -0.00301 -0.00301
|
|
125 13F+1 0.03823 -0.03185 -0.01700 -0.01509 -0.00940
|
|
126 13F-1 -0.03185 0.03823 0.01700 -0.00940 -0.01509
|
|
127 13F+2 -0.03089 0.03089 0.04835 -0.02142 0.02142
|
|
128 13F-2 0.00000 0.00000 0.00000 0.01685 0.01685
|
|
129 13F+3 0.02961 -0.00933 -0.02851 -0.01550 0.01213
|
|
130 13F-3 0.00933 -0.02961 -0.02851 -0.01213 0.01550
|
|
131 14F 0 0.12474 0.12474 0.00000 0.15746 0.15746
|
|
132 14F+1 -0.28211 0.27927 0.12650 0.48659 0.30502
|
|
133 14F-1 0.27927 -0.28211 -0.12650 0.30502 0.48659
|
|
134 14F+2 0.25663 -0.25663 -0.35685 0.73747 -0.73747
|
|
135 14F-2 0.00000 0.00000 0.00000 -0.07966 -0.07966
|
|
136 14F+3 -0.21852 0.05854 0.25577 0.57609 -0.39377
|
|
137 14F-3 -0.05854 0.21852 0.25577 0.39377 -0.57609
|
|
138 15G 0 -0.00158 -0.00158 0.00000 0.00992 0.00992
|
|
139 15G+1 0.00315 -0.00046 -0.00222 -0.00897 -0.01846
|
|
140 15G-1 -0.00046 0.00315 0.00222 -0.01846 -0.00897
|
|
141 15G+2 0.00142 -0.00142 0.00283 -0.01707 0.01707
|
|
142 15G-2 0.00131 0.00131 0.00000 -0.02142 -0.02142
|
|
143 15G+3 0.00021 0.00018 0.00224 -0.02373 0.02988
|
|
144 15G-3 -0.00018 -0.00021 0.00224 -0.02988 0.02373
|
|
145 15G+4 0.00187 0.00187 0.00000 -0.00452 -0.00452
|
|
146 15G-4 0.00287 -0.00287 -0.00050 -0.02784 0.02784
|
|
147 3 H 1S 0.00000 0.00000 0.00000 0.00904 0.00904
|
|
148 2S 0.00000 0.00000 0.00000 -0.13975 -0.13975
|
|
149 3S 0.00000 0.00000 0.00000 1.99580 1.99580
|
|
150 4S 0.00000 0.00000 0.00000 3.51012 3.51012
|
|
151 5S 0.00000 0.00000 0.00000 0.05454 0.05454
|
|
152 6PX 0.00000 -0.00086 -0.00086 0.01737 0.00632
|
|
153 6PY -0.00086 0.00000 0.00086 0.00632 0.01737
|
|
154 6PZ -0.00086 -0.00086 0.00000 -0.01737 -0.01737
|
|
155 7PX 0.00000 0.01993 0.01993 -0.15915 0.02173
|
|
156 7PY 0.01993 0.00000 -0.01993 0.02173 -0.15915
|
|
157 7PZ 0.01993 0.01993 0.00000 0.15915 0.15915
|
|
158 8PX 0.00000 0.23099 0.23099 2.09949 -1.88517
|
|
159 8PY 0.23099 0.00000 -0.23099 -1.88517 2.09949
|
|
160 8PZ 0.23099 0.23099 0.00000 -2.09949 -2.09949
|
|
161 9PX 0.00000 0.35730 0.35730 1.80605 -0.87657
|
|
162 9PY 0.35730 0.00000 -0.35730 -0.87657 1.80605
|
|
163 9PZ 0.35730 0.35730 0.00000 -1.80605 -1.80605
|
|
164 10D 0 -0.04078 -0.04078 0.00000 -0.02444 -0.02444
|
|
165 10D+1 -0.01178 0.00000 0.01178 0.01325 -0.00937
|
|
166 10D-1 0.00000 -0.01178 -0.01178 -0.00937 0.01325
|
|
167 10D+2 -0.02355 0.02355 0.04709 -0.04233 0.04233
|
|
168 10D-2 -0.01178 -0.01178 0.00000 0.00937 0.00937
|
|
169 11D 0 0.25018 0.25018 0.00000 0.19494 0.19494
|
|
170 11D+1 0.05367 0.00000 -0.05367 -0.10356 0.11028
|
|
171 11D-1 0.00000 0.05367 0.05367 0.11028 -0.10356
|
|
172 11D+2 0.14444 -0.14444 -0.28888 0.33765 -0.33765
|
|
173 11D-2 0.05367 0.05367 0.00000 -0.11028 -0.11028
|
|
174 12D 0 -0.42940 -0.42940 0.00000 1.14091 1.14091
|
|
175 12D+1 0.03749 0.00000 -0.03749 -1.71710 0.25610
|
|
176 12D-1 0.00000 0.03749 0.03749 0.25610 -1.71710
|
|
177 12D+2 -0.24792 0.24792 0.49583 1.97611 -1.97611
|
|
178 12D-2 0.03749 0.03749 0.00000 -0.25610 -0.25610
|
|
179 13F 0 0.01213 0.01213 0.00000 0.00301 0.00301
|
|
180 13F+1 0.03823 -0.03185 0.01700 -0.01509 -0.00940
|
|
181 13F-1 -0.03185 0.03823 -0.01700 -0.00940 -0.01509
|
|
182 13F+2 0.03089 -0.03089 0.04835 0.02142 -0.02142
|
|
183 13F-2 0.00000 0.00000 0.00000 -0.01685 -0.01685
|
|
184 13F+3 0.02961 -0.00933 0.02851 -0.01550 0.01213
|
|
185 13F-3 0.00933 -0.02961 0.02851 -0.01213 0.01550
|
|
186 14F 0 -0.12474 -0.12474 0.00000 -0.15746 -0.15746
|
|
187 14F+1 -0.28211 0.27927 -0.12650 0.48659 0.30502
|
|
188 14F-1 0.27927 -0.28211 0.12650 0.30502 0.48659
|
|
189 14F+2 -0.25663 0.25663 -0.35685 -0.73747 0.73747
|
|
190 14F-2 0.00000 0.00000 0.00000 0.07966 0.07966
|
|
191 14F+3 -0.21852 0.05854 -0.25577 0.57609 -0.39377
|
|
192 14F-3 -0.05854 0.21852 -0.25577 0.39377 -0.57609
|
|
193 15G 0 0.00158 0.00158 0.00000 -0.00992 -0.00992
|
|
194 15G+1 0.00315 -0.00046 0.00222 -0.00897 -0.01846
|
|
195 15G-1 -0.00046 0.00315 -0.00222 -0.01846 -0.00897
|
|
196 15G+2 -0.00142 0.00142 0.00283 0.01707 -0.01707
|
|
197 15G-2 -0.00131 -0.00131 0.00000 0.02142 0.02142
|
|
198 15G+3 0.00021 0.00018 -0.00224 -0.02373 0.02988
|
|
199 15G-3 -0.00018 -0.00021 -0.00224 -0.02988 0.02373
|
|
200 15G+4 -0.00187 -0.00187 0.00000 0.00452 0.00452
|
|
201 15G-4 -0.00287 0.00287 -0.00050 0.02784 -0.02784
|
|
202 4 H 1S 0.00000 0.00000 0.00000 0.00904 -0.00904
|
|
203 2S 0.00000 0.00000 0.00000 -0.13975 0.13975
|
|
204 3S 0.00000 0.00000 0.00000 1.99580 -1.99580
|
|
205 4S 0.00000 0.00000 0.00000 3.51012 -3.51012
|
|
206 5S 0.00000 0.00000 0.00000 0.05454 -0.05454
|
|
207 6PX 0.00000 0.00086 -0.00086 -0.01737 0.00632
|
|
208 6PY 0.00086 0.00000 -0.00086 0.00632 -0.01737
|
|
209 6PZ -0.00086 0.00086 0.00000 0.01737 -0.01737
|
|
210 7PX 0.00000 -0.01993 0.01993 0.15915 0.02173
|
|
211 7PY -0.01993 0.00000 0.01993 0.02173 0.15915
|
|
212 7PZ 0.01993 -0.01993 0.00000 -0.15915 0.15915
|
|
213 8PX 0.00000 -0.23099 0.23099 -2.09949 -1.88517
|
|
214 8PY -0.23099 0.00000 0.23099 -1.88517 -2.09949
|
|
215 8PZ 0.23099 -0.23099 0.00000 2.09949 -2.09949
|
|
216 9PX 0.00000 -0.35730 0.35730 -1.80605 -0.87657
|
|
217 9PY -0.35730 0.00000 0.35730 -0.87657 -1.80605
|
|
218 9PZ 0.35730 -0.35730 0.00000 1.80605 -1.80605
|
|
219 10D 0 0.04078 -0.04078 0.00000 -0.02444 0.02444
|
|
220 10D+1 0.01178 0.00000 -0.01178 0.01325 0.00937
|
|
221 10D-1 0.00000 0.01178 -0.01178 0.00937 0.01325
|
|
222 10D+2 0.02355 0.02355 -0.04709 -0.04233 -0.04233
|
|
223 10D-2 -0.01178 0.01178 0.00000 -0.00937 0.00937
|
|
224 11D 0 -0.25018 0.25018 0.00000 0.19494 -0.19494
|
|
225 11D+1 -0.05367 0.00000 0.05367 -0.10356 -0.11028
|
|
226 11D-1 0.00000 -0.05367 0.05367 -0.11028 -0.10356
|
|
227 11D+2 -0.14444 -0.14444 0.28888 0.33765 0.33765
|
|
228 11D-2 0.05367 -0.05367 0.00000 0.11028 -0.11028
|
|
229 12D 0 0.42940 -0.42940 0.00000 1.14091 -1.14091
|
|
230 12D+1 -0.03749 0.00000 0.03749 -1.71710 -0.25610
|
|
231 12D-1 0.00000 -0.03749 0.03749 -0.25610 -1.71710
|
|
232 12D+2 0.24792 0.24792 -0.49583 1.97611 1.97611
|
|
233 12D-2 0.03749 -0.03749 0.00000 0.25610 -0.25610
|
|
234 13F 0 0.01213 -0.01213 0.00000 -0.00301 0.00301
|
|
235 13F+1 0.03823 0.03185 0.01700 0.01509 -0.00940
|
|
236 13F-1 0.03185 0.03823 0.01700 -0.00940 0.01509
|
|
237 13F+2 0.03089 0.03089 0.04835 -0.02142 -0.02142
|
|
238 13F-2 0.00000 0.00000 0.00000 -0.01685 0.01685
|
|
239 13F+3 0.02961 0.00933 0.02851 0.01550 0.01213
|
|
240 13F-3 -0.00933 -0.02961 -0.02851 -0.01213 -0.01550
|
|
241 14F 0 -0.12474 0.12474 0.00000 0.15746 -0.15746
|
|
242 14F+1 -0.28211 -0.27927 -0.12650 -0.48659 0.30502
|
|
243 14F-1 -0.27927 -0.28211 -0.12650 0.30502 -0.48659
|
|
244 14F+2 -0.25663 -0.25663 -0.35685 0.73747 0.73747
|
|
245 14F-2 0.00000 0.00000 0.00000 0.07966 -0.07966
|
|
246 14F+3 -0.21852 -0.05854 -0.25577 -0.57609 -0.39377
|
|
247 14F-3 0.05854 0.21852 0.25577 0.39377 0.57609
|
|
248 15G 0 -0.00158 0.00158 0.00000 -0.00992 0.00992
|
|
249 15G+1 -0.00315 -0.00046 -0.00222 -0.00897 0.01846
|
|
250 15G-1 -0.00046 -0.00315 -0.00222 0.01846 -0.00897
|
|
251 15G+2 0.00142 0.00142 -0.00283 0.01707 0.01707
|
|
252 15G-2 -0.00131 0.00131 0.00000 -0.02142 0.02142
|
|
253 15G+3 -0.00021 0.00018 0.00224 -0.02373 -0.02988
|
|
254 15G-3 -0.00018 0.00021 -0.00224 0.02988 0.02373
|
|
255 15G+4 0.00187 -0.00187 0.00000 0.00452 -0.00452
|
|
256 15G-4 -0.00287 -0.00287 -0.00050 -0.02784 -0.02784
|
|
257 5 H 1S 0.00000 0.00000 0.00000 -0.00904 0.00904
|
|
258 2S 0.00000 0.00000 0.00000 0.13975 -0.13975
|
|
259 3S 0.00000 0.00000 0.00000 -1.99580 1.99580
|
|
260 4S 0.00000 0.00000 0.00000 -3.51012 3.51012
|
|
261 5S 0.00000 0.00000 0.00000 -0.05454 0.05454
|
|
262 6PX 0.00000 0.00086 0.00086 -0.01737 0.00632
|
|
263 6PY 0.00086 0.00000 0.00086 0.00632 -0.01737
|
|
264 6PZ 0.00086 -0.00086 0.00000 -0.01737 0.01737
|
|
265 7PX 0.00000 -0.01993 -0.01993 0.15915 0.02173
|
|
266 7PY -0.01993 0.00000 -0.01993 0.02173 0.15915
|
|
267 7PZ -0.01993 0.01993 0.00000 0.15915 -0.15915
|
|
268 8PX 0.00000 -0.23099 -0.23099 -2.09949 -1.88517
|
|
269 8PY -0.23099 0.00000 -0.23099 -1.88517 -2.09949
|
|
270 8PZ -0.23099 0.23099 0.00000 -2.09949 2.09949
|
|
271 9PX 0.00000 -0.35730 -0.35730 -1.80605 -0.87657
|
|
272 9PY -0.35730 0.00000 -0.35730 -0.87657 -1.80605
|
|
273 9PZ -0.35730 0.35730 0.00000 -1.80605 1.80605
|
|
274 10D 0 -0.04078 0.04078 0.00000 0.02444 -0.02444
|
|
275 10D+1 0.01178 0.00000 0.01178 0.01325 0.00937
|
|
276 10D-1 0.00000 0.01178 0.01178 0.00937 0.01325
|
|
277 10D+2 -0.02355 -0.02355 -0.04709 0.04233 0.04233
|
|
278 10D-2 0.01178 -0.01178 0.00000 0.00937 -0.00937
|
|
279 11D 0 0.25018 -0.25018 0.00000 -0.19494 0.19494
|
|
280 11D+1 -0.05367 0.00000 -0.05367 -0.10356 -0.11028
|
|
281 11D-1 0.00000 -0.05367 -0.05367 -0.11028 -0.10356
|
|
282 11D+2 0.14444 0.14444 0.28888 -0.33765 -0.33765
|
|
283 11D-2 -0.05367 0.05367 0.00000 -0.11028 0.11028
|
|
284 12D 0 -0.42940 0.42940 0.00000 -1.14091 1.14091
|
|
285 12D+1 -0.03749 0.00000 -0.03749 -1.71710 -0.25610
|
|
286 12D-1 0.00000 -0.03749 -0.03749 -0.25610 -1.71710
|
|
287 12D+2 -0.24792 -0.24792 -0.49583 -1.97611 -1.97611
|
|
288 12D-2 -0.03749 0.03749 0.00000 -0.25610 0.25610
|
|
289 13F 0 -0.01213 0.01213 0.00000 0.00301 -0.00301
|
|
290 13F+1 0.03823 0.03185 -0.01700 0.01509 -0.00940
|
|
291 13F-1 0.03185 0.03823 -0.01700 -0.00940 0.01509
|
|
292 13F+2 -0.03089 -0.03089 0.04835 0.02142 0.02142
|
|
293 13F-2 0.00000 0.00000 0.00000 0.01685 -0.01685
|
|
294 13F+3 0.02961 0.00933 -0.02851 0.01550 0.01213
|
|
295 13F-3 -0.00933 -0.02961 0.02851 -0.01213 -0.01550
|
|
296 14F 0 0.12474 -0.12474 0.00000 -0.15746 0.15746
|
|
297 14F+1 -0.28211 -0.27927 0.12650 -0.48659 0.30502
|
|
298 14F-1 -0.27927 -0.28211 0.12650 0.30502 -0.48659
|
|
299 14F+2 0.25663 0.25663 -0.35685 -0.73747 -0.73747
|
|
300 14F-2 0.00000 0.00000 0.00000 -0.07966 0.07966
|
|
301 14F+3 -0.21852 -0.05854 0.25577 -0.57609 -0.39377
|
|
302 14F-3 0.05854 0.21852 -0.25577 0.39377 0.57609
|
|
303 15G 0 0.00158 -0.00158 0.00000 0.00992 -0.00992
|
|
304 15G+1 -0.00315 -0.00046 0.00222 -0.00897 0.01846
|
|
305 15G-1 -0.00046 -0.00315 0.00222 0.01846 -0.00897
|
|
306 15G+2 -0.00142 -0.00142 -0.00283 -0.01707 -0.01707
|
|
307 15G-2 0.00131 -0.00131 0.00000 0.02142 -0.02142
|
|
308 15G+3 -0.00021 0.00018 -0.00224 -0.02373 -0.02988
|
|
309 15G-3 -0.00018 0.00021 0.00224 0.02988 0.02373
|
|
310 15G+4 -0.00187 0.00187 0.00000 -0.00452 0.00452
|
|
311 15G-4 0.00287 0.00287 -0.00050 0.02784 0.02784
|
|
111 112 113 114 115
|
|
(T2)--V (E)--V (E)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 4.54858 4.72558 4.72558 4.72678 4.72678
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 -0.05943 0.00000
|
|
9 7PZ 0.02842 0.00000 0.00000 0.00000 -0.05943
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 -1.05212 0.00000
|
|
12 8PZ -1.93017 0.00000 0.00000 0.00000 -1.05212
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 -2.25948 0.00000
|
|
15 9PZ 15.33496 0.00000 0.00000 0.00000 -2.25948
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 -1.95803 0.00000
|
|
18 10PZ 6.97584 0.00000 0.00000 0.00000 -1.95803
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 -0.74039 0.00000
|
|
21 11PZ 0.72020 0.00000 0.00000 0.00000 -0.74039
|
|
22 12D 0 0.00000 0.01007 0.00001 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.08673 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 -0.00001 0.01007 0.00000 0.00000
|
|
26 12D-2 -0.00801 0.00000 0.00000 0.00000 0.08673
|
|
27 13D 0 0.00000 -0.16533 -0.00021 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 -0.83777 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00021 -0.16533 0.00000 0.00000
|
|
31 13D-2 0.74394 0.00000 0.00000 0.00000 -0.83777
|
|
32 14D 0 0.00000 4.01138 0.00520 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 -2.97376 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 -0.00520 4.01138 0.00000 0.00000
|
|
36 14D-2 -5.00046 0.00000 0.00000 0.00000 -2.97376
|
|
37 15D 0 0.00000 3.70645 0.00480 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 -1.48993 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 -0.00480 3.70645 0.00000 0.00000
|
|
41 15D-2 -0.20336 0.00000 0.00000 0.00000 -1.48993
|
|
42 16F 0 -0.14086 0.00000 0.00000 0.00000 -0.04512
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.02763 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 0.03567 0.00000
|
|
49 17F 0 1.41645 0.00000 0.00000 0.00000 0.90166
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 -0.55215 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 -0.71282 0.00000
|
|
56 18F 0 1.39540 0.00000 0.00000 0.00000 0.50125
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 -0.30695 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 -0.39627 0.00000
|
|
63 19G 0 0.00000 -0.06968 -0.00009 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.04442 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 -0.00014 0.10794 0.00000 0.00000
|
|
67 19G-2 0.05788 0.00000 0.00000 0.00000 -0.12564
|
|
68 19G+3 0.00000 0.00000 0.00000 0.11752 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.08244 0.00011 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 1.16041 0.00150 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 -0.64968 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00233 -1.79771 0.00000 0.00000
|
|
76 20G-2 2.16269 0.00000 0.00000 0.00000 1.83759
|
|
77 20G+3 0.00000 0.00000 0.00000 -1.71890 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 -1.37302 -0.00178 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 -0.27518 0.00000 0.00000 0.00000 -0.08652
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 -0.09371 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.03091 0.00004 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 0.02673 0.00000
|
|
88 21H+4 0.14463 0.00000 0.00000 0.00000 -0.09048
|
|
89 21H-4 0.00000 -0.00004 0.03091 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 -0.07858 0.00000
|
|
92 2 H 1S -0.00904 0.00000 0.00000 0.04743 0.04743
|
|
93 2S 0.13975 0.00000 0.00000 -1.55299 -1.55299
|
|
94 3S -1.99580 0.00000 0.00000 3.56876 3.56876
|
|
95 4S -3.51012 0.00000 0.00000 3.67593 3.67593
|
|
96 5S -0.05454 0.00000 0.00000 0.30006 0.30006
|
|
97 6PX 0.01737 0.00327 -0.00565 -0.01204 -0.01204
|
|
98 6PY 0.01737 0.00326 0.00566 -0.03981 -0.01204
|
|
99 6PZ 0.00632 -0.00653 -0.00001 -0.01204 -0.03981
|
|
100 7PX -0.15915 -0.01411 0.02437 0.12833 0.12833
|
|
101 7PY -0.15915 -0.01405 -0.02441 0.36338 0.12833
|
|
102 7PZ 0.02173 0.02816 0.00004 0.12833 0.36338
|
|
103 8PX 2.09949 0.20465 -0.35341 -0.51021 -0.51021
|
|
104 8PY 2.09949 0.20374 0.35394 -2.25794 -0.51021
|
|
105 8PZ -1.88517 -0.40839 -0.00053 -0.51021 -2.25794
|
|
106 9PX 1.80605 0.85140 -1.47027 -1.16872 -1.16872
|
|
107 9PY 1.80605 0.84759 1.47247 -1.82752 -1.16872
|
|
108 9PZ -0.87657 -1.69899 -0.00220 -1.16872 -1.82752
|
|
109 10D 0 -0.04888 -0.02377 -0.00003 -0.00532 0.01064
|
|
110 10D+1 -0.00937 0.01460 0.02537 0.00635 -0.00758
|
|
111 10D-1 -0.00937 0.01467 -0.02533 -0.00758 -0.00758
|
|
112 10D+2 0.00000 0.00003 -0.02377 -0.00921 0.00000
|
|
113 10D-2 0.01325 -0.02927 -0.00004 -0.00758 0.00635
|
|
114 11D 0 0.38989 0.06126 0.00008 -0.00526 0.01053
|
|
115 11D+1 0.11028 -0.12559 -0.21818 -0.15788 -0.02094
|
|
116 11D-1 0.11028 -0.12615 0.21785 -0.02094 -0.02094
|
|
117 11D+2 0.00000 -0.00008 0.06126 -0.00912 0.00000
|
|
118 11D-2 -0.10356 0.25174 0.00033 -0.02094 -0.15788
|
|
119 12D 0 2.28181 0.17624 0.00023 -0.34179 0.68359
|
|
120 12D+1 0.25610 0.63588 1.10469 0.36073 0.92634
|
|
121 12D-1 0.25610 0.63874 -1.10303 0.92634 0.92634
|
|
122 12D+2 0.00000 -0.00023 0.17624 -0.59200 0.00000
|
|
123 12D-2 -1.71710 -1.27463 -0.00165 0.92634 0.36073
|
|
124 13F 0 0.01534 -0.04855 -0.00006 0.01842 0.00230
|
|
125 13F+1 0.01878 0.02021 0.04606 -0.00542 -0.01714
|
|
126 13F-1 0.01878 0.02033 -0.04601 -0.00141 -0.01714
|
|
127 13F+2 0.00000 -0.00007 0.05132 0.00741 0.00000
|
|
128 13F-2 0.01685 0.00000 0.00000 0.00970 0.00970
|
|
129 13F+3 0.01074 0.04643 -0.01747 0.01910 0.01002
|
|
130 13F-3 -0.01074 -0.04639 -0.01759 -0.00182 -0.01002
|
|
131 14F 0 -0.49809 0.61615 0.00080 -0.05007 -0.02329
|
|
132 14F+1 -0.67944 -0.18537 -0.54336 0.14629 -0.08497
|
|
133 14F-1 -0.67944 -0.18678 0.54287 0.01426 -0.08497
|
|
134 14F+2 0.00000 0.00071 -0.54733 0.14626 0.00000
|
|
135 14F-2 -0.07966 0.00000 0.00000 -0.21446 -0.21446
|
|
136 14F+3 -0.32712 -0.53415 0.25357 0.04999 -0.12915
|
|
137 14F-3 0.32712 0.53349 0.25495 0.01841 0.12915
|
|
138 15G 0 -0.00916 -0.02003 -0.00003 -0.00131 -0.00978
|
|
139 15G+1 0.03361 -0.00656 0.00636 -0.00608 -0.00144
|
|
140 15G-1 0.03361 -0.00654 -0.00637 -0.00105 -0.00144
|
|
141 15G+2 0.00000 -0.00004 0.03103 -0.00758 0.00000
|
|
142 15G-2 0.02537 0.00632 0.00001 0.00352 0.01720
|
|
143 15G+3 0.01020 0.00585 0.00346 -0.01609 -0.00322
|
|
144 15G-3 -0.01020 -0.00586 0.00344 0.00337 0.00322
|
|
145 15G+4 0.01807 0.02370 0.00003 -0.00684 0.00320
|
|
146 15G-4 0.00000 0.00001 -0.00947 0.00021 0.00000
|
|
147 3 H 1S -0.00904 0.00000 0.00000 -0.04743 0.04743
|
|
148 2S 0.13975 0.00000 0.00000 1.55299 -1.55299
|
|
149 3S -1.99580 0.00000 0.00000 -3.56876 3.56876
|
|
150 4S -3.51012 0.00000 0.00000 -3.67593 3.67593
|
|
151 5S -0.05454 0.00000 0.00000 -0.30006 0.30006
|
|
152 6PX -0.01737 -0.00327 0.00565 -0.01204 0.01204
|
|
153 6PY -0.01737 -0.00326 -0.00566 -0.03981 0.01204
|
|
154 6PZ 0.00632 -0.00653 -0.00001 0.01204 -0.03981
|
|
155 7PX 0.15915 0.01411 -0.02437 0.12833 -0.12833
|
|
156 7PY 0.15915 0.01405 0.02441 0.36338 -0.12833
|
|
157 7PZ 0.02173 0.02816 0.00004 -0.12833 0.36338
|
|
158 8PX -2.09949 -0.20465 0.35341 -0.51021 0.51021
|
|
159 8PY -2.09949 -0.20374 -0.35394 -2.25794 0.51021
|
|
160 8PZ -1.88517 -0.40839 -0.00053 0.51021 -2.25794
|
|
161 9PX -1.80605 -0.85140 1.47027 -1.16872 1.16872
|
|
162 9PY -1.80605 -0.84759 -1.47247 -1.82752 1.16872
|
|
163 9PZ -0.87657 -1.69899 -0.00220 1.16872 -1.82752
|
|
164 10D 0 -0.04888 -0.02377 -0.00003 0.00532 0.01064
|
|
165 10D+1 0.00937 -0.01460 -0.02537 0.00635 0.00758
|
|
166 10D-1 0.00937 -0.01467 0.02533 -0.00758 0.00758
|
|
167 10D+2 0.00000 0.00003 -0.02377 0.00921 0.00000
|
|
168 10D-2 0.01325 -0.02927 -0.00004 0.00758 0.00635
|
|
169 11D 0 0.38989 0.06126 0.00008 0.00526 0.01053
|
|
170 11D+1 -0.11028 0.12559 0.21818 -0.15788 0.02094
|
|
171 11D-1 -0.11028 0.12615 -0.21785 -0.02094 0.02094
|
|
172 11D+2 0.00000 -0.00008 0.06126 0.00912 0.00000
|
|
173 11D-2 -0.10356 0.25174 0.00033 0.02094 -0.15788
|
|
174 12D 0 2.28181 0.17624 0.00023 0.34179 0.68359
|
|
175 12D+1 -0.25610 -0.63588 -1.10469 0.36073 -0.92634
|
|
176 12D-1 -0.25610 -0.63874 1.10303 0.92634 -0.92634
|
|
177 12D+2 0.00000 -0.00023 0.17624 0.59200 0.00000
|
|
178 12D-2 -1.71710 -1.27463 -0.00165 -0.92634 0.36073
|
|
179 13F 0 0.01534 -0.04855 -0.00006 -0.01842 0.00230
|
|
180 13F+1 -0.01878 -0.02021 -0.04606 -0.00542 0.01714
|
|
181 13F-1 -0.01878 -0.02033 0.04601 -0.00141 0.01714
|
|
182 13F+2 0.00000 -0.00007 0.05132 -0.00741 0.00000
|
|
183 13F-2 0.01685 0.00000 0.00000 -0.00970 0.00970
|
|
184 13F+3 -0.01074 -0.04643 0.01747 0.01910 -0.01002
|
|
185 13F-3 0.01074 0.04639 0.01759 -0.00182 0.01002
|
|
186 14F 0 -0.49809 0.61615 0.00080 0.05007 -0.02329
|
|
187 14F+1 0.67944 0.18537 0.54336 0.14629 0.08497
|
|
188 14F-1 0.67944 0.18678 -0.54287 0.01426 0.08497
|
|
189 14F+2 0.00000 0.00071 -0.54733 -0.14626 0.00000
|
|
190 14F-2 -0.07966 0.00000 0.00000 0.21446 -0.21446
|
|
191 14F+3 0.32712 0.53415 -0.25357 0.04999 0.12915
|
|
192 14F-3 -0.32712 -0.53349 -0.25495 0.01841 -0.12915
|
|
193 15G 0 -0.00916 -0.02003 -0.00003 0.00131 -0.00978
|
|
194 15G+1 -0.03361 0.00656 -0.00636 -0.00608 0.00144
|
|
195 15G-1 -0.03361 0.00654 0.00637 -0.00105 0.00144
|
|
196 15G+2 0.00000 -0.00004 0.03103 0.00758 0.00000
|
|
197 15G-2 0.02537 0.00632 0.00001 -0.00352 0.01720
|
|
198 15G+3 -0.01020 -0.00585 -0.00346 -0.01609 0.00322
|
|
199 15G-3 0.01020 0.00586 -0.00344 0.00337 -0.00322
|
|
200 15G+4 0.01807 0.02370 0.00003 0.00684 0.00320
|
|
201 15G-4 0.00000 0.00001 -0.00947 -0.00021 0.00000
|
|
202 4 H 1S 0.00904 0.00000 0.00000 -0.04743 -0.04743
|
|
203 2S -0.13975 0.00000 0.00000 1.55299 1.55299
|
|
204 3S 1.99580 0.00000 0.00000 -3.56876 -3.56876
|
|
205 4S 3.51012 0.00000 0.00000 -3.67593 -3.67593
|
|
206 5S 0.05454 0.00000 0.00000 -0.30006 -0.30006
|
|
207 6PX -0.01737 0.00327 -0.00565 0.01204 0.01204
|
|
208 6PY 0.01737 -0.00326 -0.00566 -0.03981 -0.01204
|
|
209 6PZ 0.00632 0.00653 0.00001 -0.01204 -0.03981
|
|
210 7PX 0.15915 -0.01411 0.02437 -0.12833 -0.12833
|
|
211 7PY -0.15915 0.01405 0.02441 0.36338 0.12833
|
|
212 7PZ 0.02173 -0.02816 -0.00004 0.12833 0.36338
|
|
213 8PX -2.09949 0.20465 -0.35341 0.51021 0.51021
|
|
214 8PY 2.09949 -0.20374 -0.35394 -2.25794 -0.51021
|
|
215 8PZ -1.88517 0.40839 0.00053 -0.51021 -2.25794
|
|
216 9PX -1.80605 0.85140 -1.47027 1.16872 1.16872
|
|
217 9PY 1.80605 -0.84759 -1.47247 -1.82752 -1.16872
|
|
218 9PZ -0.87657 1.69899 0.00220 -1.16872 -1.82752
|
|
219 10D 0 0.04888 -0.02377 -0.00003 0.00532 -0.01064
|
|
220 10D+1 -0.00937 -0.01460 -0.02537 0.00635 -0.00758
|
|
221 10D-1 0.00937 0.01467 -0.02533 0.00758 0.00758
|
|
222 10D+2 0.00000 0.00003 -0.02377 0.00921 0.00000
|
|
223 10D-2 0.01325 0.02927 0.00004 -0.00758 0.00635
|
|
224 11D 0 -0.38989 0.06126 0.00008 0.00526 -0.01053
|
|
225 11D+1 0.11028 0.12559 0.21818 -0.15788 -0.02094
|
|
226 11D-1 -0.11028 -0.12615 0.21785 0.02094 0.02094
|
|
227 11D+2 0.00000 -0.00008 0.06126 0.00912 0.00000
|
|
228 11D-2 -0.10356 -0.25174 -0.00033 -0.02094 -0.15788
|
|
229 12D 0 -2.28181 0.17624 0.00023 0.34179 -0.68359
|
|
230 12D+1 0.25610 -0.63588 -1.10469 0.36073 0.92634
|
|
231 12D-1 -0.25610 0.63874 -1.10303 -0.92634 -0.92634
|
|
232 12D+2 0.00000 -0.00023 0.17624 0.59200 0.00000
|
|
233 12D-2 -1.71710 1.27463 0.00165 0.92634 0.36073
|
|
234 13F 0 0.01534 0.04855 0.00006 0.01842 0.00230
|
|
235 13F+1 -0.01878 0.02021 0.04606 0.00542 0.01714
|
|
236 13F-1 0.01878 -0.02033 0.04601 -0.00141 -0.01714
|
|
237 13F+2 0.00000 0.00007 -0.05132 0.00741 0.00000
|
|
238 13F-2 -0.01685 0.00000 0.00000 -0.00970 -0.00970
|
|
239 13F+3 -0.01074 0.04643 -0.01747 -0.01910 -0.01002
|
|
240 13F-3 -0.01074 0.04639 0.01759 -0.00182 -0.01002
|
|
241 14F 0 -0.49809 -0.61615 -0.00080 -0.05007 -0.02329
|
|
242 14F+1 0.67944 -0.18537 -0.54336 -0.14629 0.08497
|
|
243 14F-1 -0.67944 0.18678 -0.54287 0.01426 -0.08497
|
|
244 14F+2 0.00000 -0.00071 0.54733 0.14626 0.00000
|
|
245 14F-2 0.07966 0.00000 0.00000 0.21446 0.21446
|
|
246 14F+3 0.32712 -0.53415 0.25357 -0.04999 0.12915
|
|
247 14F-3 0.32712 -0.53349 -0.25495 0.01841 0.12915
|
|
248 15G 0 0.00916 -0.02003 -0.00003 0.00131 0.00978
|
|
249 15G+1 0.03361 0.00656 -0.00636 -0.00608 -0.00144
|
|
250 15G-1 -0.03361 -0.00654 -0.00637 0.00105 0.00144
|
|
251 15G+2 0.00000 -0.00004 0.03103 0.00758 0.00000
|
|
252 15G-2 0.02537 -0.00632 -0.00001 0.00352 0.01720
|
|
253 15G+3 0.01020 -0.00585 -0.00346 -0.01609 -0.00322
|
|
254 15G-3 0.01020 -0.00586 0.00344 -0.00337 -0.00322
|
|
255 15G+4 -0.01807 0.02370 0.00003 0.00684 -0.00320
|
|
256 15G-4 0.00000 -0.00001 0.00947 0.00021 0.00000
|
|
257 5 H 1S 0.00904 0.00000 0.00000 0.04743 -0.04743
|
|
258 2S -0.13975 0.00000 0.00000 -1.55299 1.55299
|
|
259 3S 1.99580 0.00000 0.00000 3.56876 -3.56876
|
|
260 4S 3.51012 0.00000 0.00000 3.67593 -3.67593
|
|
261 5S 0.05454 0.00000 0.00000 0.30006 -0.30006
|
|
262 6PX 0.01737 -0.00327 0.00565 0.01204 -0.01204
|
|
263 6PY -0.01737 0.00326 0.00566 -0.03981 0.01204
|
|
264 6PZ 0.00632 0.00653 0.00001 0.01204 -0.03981
|
|
265 7PX -0.15915 0.01411 -0.02437 -0.12833 0.12833
|
|
266 7PY 0.15915 -0.01405 -0.02441 0.36338 -0.12833
|
|
267 7PZ 0.02173 -0.02816 -0.00004 -0.12833 0.36338
|
|
268 8PX 2.09949 -0.20465 0.35341 0.51021 -0.51021
|
|
269 8PY -2.09949 0.20374 0.35394 -2.25794 0.51021
|
|
270 8PZ -1.88517 0.40839 0.00053 0.51021 -2.25794
|
|
271 9PX 1.80605 -0.85140 1.47027 1.16872 -1.16872
|
|
272 9PY -1.80605 0.84759 1.47247 -1.82752 1.16872
|
|
273 9PZ -0.87657 1.69899 0.00220 1.16872 -1.82752
|
|
274 10D 0 0.04888 -0.02377 -0.00003 -0.00532 -0.01064
|
|
275 10D+1 0.00937 0.01460 0.02537 0.00635 0.00758
|
|
276 10D-1 -0.00937 -0.01467 0.02533 0.00758 -0.00758
|
|
277 10D+2 0.00000 0.00003 -0.02377 -0.00921 0.00000
|
|
278 10D-2 0.01325 0.02927 0.00004 0.00758 0.00635
|
|
279 11D 0 -0.38989 0.06126 0.00008 -0.00526 -0.01053
|
|
280 11D+1 -0.11028 -0.12559 -0.21818 -0.15788 0.02094
|
|
281 11D-1 0.11028 0.12615 -0.21785 0.02094 -0.02094
|
|
282 11D+2 0.00000 -0.00008 0.06126 -0.00912 0.00000
|
|
283 11D-2 -0.10356 -0.25174 -0.00033 0.02094 -0.15788
|
|
284 12D 0 -2.28181 0.17624 0.00023 -0.34179 -0.68359
|
|
285 12D+1 -0.25610 0.63588 1.10469 0.36073 -0.92634
|
|
286 12D-1 0.25610 -0.63874 1.10303 -0.92634 0.92634
|
|
287 12D+2 0.00000 -0.00023 0.17624 -0.59200 0.00000
|
|
288 12D-2 -1.71710 1.27463 0.00165 -0.92634 0.36073
|
|
289 13F 0 0.01534 0.04855 0.00006 -0.01842 0.00230
|
|
290 13F+1 0.01878 -0.02021 -0.04606 0.00542 -0.01714
|
|
291 13F-1 -0.01878 0.02033 -0.04601 -0.00141 0.01714
|
|
292 13F+2 0.00000 0.00007 -0.05132 -0.00741 0.00000
|
|
293 13F-2 -0.01685 0.00000 0.00000 0.00970 -0.00970
|
|
294 13F+3 0.01074 -0.04643 0.01747 -0.01910 0.01002
|
|
295 13F-3 0.01074 -0.04639 -0.01759 -0.00182 0.01002
|
|
296 14F 0 -0.49809 -0.61615 -0.00080 0.05007 -0.02329
|
|
297 14F+1 -0.67944 0.18537 0.54336 -0.14629 -0.08497
|
|
298 14F-1 0.67944 -0.18678 0.54287 0.01426 0.08497
|
|
299 14F+2 0.00000 -0.00071 0.54733 -0.14626 0.00000
|
|
300 14F-2 0.07966 0.00000 0.00000 -0.21446 0.21446
|
|
301 14F+3 -0.32712 0.53415 -0.25357 -0.04999 -0.12915
|
|
302 14F-3 -0.32712 0.53349 0.25495 0.01841 -0.12915
|
|
303 15G 0 0.00916 -0.02003 -0.00003 -0.00131 0.00978
|
|
304 15G+1 -0.03361 -0.00656 0.00636 -0.00608 0.00144
|
|
305 15G-1 0.03361 0.00654 0.00637 0.00105 -0.00144
|
|
306 15G+2 0.00000 -0.00004 0.03103 -0.00758 0.00000
|
|
307 15G-2 0.02537 -0.00632 -0.00001 -0.00352 0.01720
|
|
308 15G+3 -0.01020 0.00585 0.00346 -0.01609 0.00322
|
|
309 15G-3 -0.01020 0.00586 -0.00344 -0.00337 0.00322
|
|
310 15G+4 -0.01807 0.02370 0.00003 -0.00684 -0.00320
|
|
311 15G-4 0.00000 -0.00001 0.00947 -0.00021 0.00000
|
|
116 117 118 119 120
|
|
(T2)--V (A1)--V (T1)--V (T1)--V (T1)--V
|
|
Eigenvalues -- 4.72678 4.75704 4.81206 4.81206 4.81206
|
|
1 1 C 1S 0.00000 -0.07588 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.13702 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -2.17338 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 4.11369 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 33.47420 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 6.59108 0.00000 0.00000 0.00000
|
|
7 7PX -0.05943 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 -1.05212 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 -2.25948 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 -1.95803 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 -0.74039 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 0.08673 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 -0.83777 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 -2.97376 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 -1.48993 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 0.02763 0.00000 -0.17390 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 -0.17390 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 -0.21997
|
|
46 16F-2 0.00000 0.01049 0.00000 0.00000 0.00000
|
|
47 16F+3 -0.03567 0.00000 -0.13470 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.13470 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 -0.55215 0.00000 2.20745 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 2.20745 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 2.79223
|
|
53 17F-2 0.00000 2.01076 0.00000 0.00000 0.00000
|
|
54 17F+3 0.71282 0.00000 1.70989 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 -1.70989 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 -0.30695 0.00000 1.50243 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 1.50243 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 1.90045
|
|
60 18F-2 0.00000 2.76043 0.00000 0.00000 0.00000
|
|
61 18F+3 0.39627 0.00000 1.16378 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 -1.16378 0.00000
|
|
63 19G 0 0.00000 -0.09781 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.04364 0.00000
|
|
65 19G-1 0.04442 0.00000 0.04364 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 -0.01650 0.00000
|
|
69 19G-3 -0.11752 0.00000 0.01650 0.00000 0.00000
|
|
70 19G+4 0.00000 -0.08266 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.04666
|
|
72 20G 0 0.00000 0.11146 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.80624 0.00000
|
|
74 20G-1 -0.64968 0.00000 0.80624 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 -0.30473 0.00000
|
|
78 20G-3 1.71890 0.00000 0.30473 0.00000 0.00000
|
|
79 20G+4 0.00000 0.09420 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.86191
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 -0.09371 0.00000 -0.03505 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 -0.03505 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.05299
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 -0.02673 0.00000 0.01623 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 -0.01623 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 -0.07858 0.00000 0.03628 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.03628 0.00000
|
|
92 2 H 1S 0.04743 -0.02412 0.00000 0.00000 0.00000
|
|
93 2S -1.55299 0.90053 0.00000 0.00000 0.00000
|
|
94 3S 3.56876 -8.40336 0.00000 0.00000 0.00000
|
|
95 4S 3.67593 -4.93300 0.00000 0.00000 0.00000
|
|
96 5S 0.30006 -0.23708 0.00000 0.00000 0.00000
|
|
97 6PX -0.03981 0.01473 0.00000 0.01048 -0.01048
|
|
98 6PY -0.01204 0.01473 0.01048 0.00000 0.01048
|
|
99 6PZ -0.01204 0.01473 -0.01048 -0.01048 0.00000
|
|
100 7PX 0.36338 -0.19535 0.00000 -0.10568 0.10568
|
|
101 7PY 0.12833 -0.19535 -0.10568 0.00000 -0.10568
|
|
102 7PZ 0.12833 -0.19535 0.10568 0.10568 0.00000
|
|
103 8PX -2.25794 2.29452 0.00000 1.40960 -1.40960
|
|
104 8PY -0.51021 2.29452 1.40960 0.00000 1.40960
|
|
105 8PZ -0.51021 2.29452 -1.40960 -1.40960 0.00000
|
|
106 9PX -1.82752 1.56064 0.00000 1.05569 -1.05569
|
|
107 9PY -1.16872 1.56064 1.05569 0.00000 1.05569
|
|
108 9PZ -1.16872 1.56064 -1.05569 -1.05569 0.00000
|
|
109 10D 0 -0.00532 0.00000 0.02172 0.02172 0.00000
|
|
110 10D+1 -0.00758 0.03064 0.01793 0.00000 0.01793
|
|
111 10D-1 0.00635 0.03064 0.00000 0.01793 -0.01793
|
|
112 10D+2 0.00921 0.00000 0.01254 -0.01254 0.02508
|
|
113 10D-2 -0.00758 0.03064 -0.01793 -0.01793 0.00000
|
|
114 11D 0 -0.00526 0.00000 -0.13648 -0.13648 0.00000
|
|
115 11D+1 -0.02094 -0.23699 -0.10167 0.00000 -0.10167
|
|
116 11D-1 -0.15788 -0.23699 0.00000 -0.10167 0.10167
|
|
117 11D+2 0.00912 0.00000 -0.07880 0.07880 -0.15760
|
|
118 11D-2 -0.02094 -0.23699 0.10167 0.10167 0.00000
|
|
119 12D 0 -0.34179 0.00000 1.57849 1.57849 0.00000
|
|
120 12D+1 0.92634 -0.79942 0.85962 0.00000 0.85962
|
|
121 12D-1 0.36073 -0.79942 0.00000 0.85962 -0.85962
|
|
122 12D+2 0.59200 0.00000 0.91134 -0.91134 1.82269
|
|
123 12D-2 0.92634 -0.79942 -0.85962 -0.85962 0.00000
|
|
124 13F 0 0.01842 0.03288 0.01837 0.01837 0.00000
|
|
125 13F+1 -0.00141 -0.02014 0.00822 0.01761 -0.00489
|
|
126 13F-1 -0.00542 -0.02014 0.01761 0.00822 0.00489
|
|
127 13F+2 -0.00741 0.00000 0.00804 -0.00804 0.01040
|
|
128 13F-2 0.00970 0.03538 0.00000 0.00000 0.00000
|
|
129 13F+3 0.00182 0.02600 0.00637 -0.00960 0.01945
|
|
130 13F-3 -0.01910 -0.02600 0.00960 -0.00637 0.01945
|
|
131 14F 0 -0.05007 -0.49340 -0.34756 -0.34756 0.00000
|
|
132 14F+1 0.01426 0.30214 -0.39335 -0.44108 -0.01540
|
|
133 14F-1 0.14629 0.30214 -0.44108 -0.39335 0.01540
|
|
134 14F+2 -0.14626 0.00000 -0.28870 0.28870 -0.49756
|
|
135 14F-2 -0.21446 0.09707 0.00000 0.00000 0.00000
|
|
136 14F+3 -0.01841 -0.39006 -0.30469 0.09798 -0.45157
|
|
137 14F-3 -0.04999 0.39006 -0.09798 0.30469 -0.45157
|
|
138 15G 0 -0.00131 0.01152 -0.00793 -0.00793 0.00000
|
|
139 15G+1 -0.00105 0.00540 0.02190 0.02820 -0.00455
|
|
140 15G-1 -0.00608 0.00540 0.02820 0.02190 0.00455
|
|
141 15G+2 0.00758 0.00000 0.00709 -0.00709 0.01418
|
|
142 15G-2 0.00352 -0.01528 0.02453 0.02453 0.00000
|
|
143 15G+3 -0.00337 0.01429 0.01795 -0.01066 0.02795
|
|
144 15G-3 0.01609 -0.01429 0.01066 -0.01795 0.02795
|
|
145 15G+4 -0.00684 0.00974 0.00938 0.00938 0.00000
|
|
146 15G-4 -0.00021 0.00000 0.01414 -0.01414 0.03015
|
|
147 3 H 1S -0.04743 -0.02412 0.00000 0.00000 0.00000
|
|
148 2S 1.55299 0.90053 0.00000 0.00000 0.00000
|
|
149 3S -3.56876 -8.40336 0.00000 0.00000 0.00000
|
|
150 4S -3.67593 -4.93300 0.00000 0.00000 0.00000
|
|
151 5S -0.30006 -0.23708 0.00000 0.00000 0.00000
|
|
152 6PX -0.03981 -0.01473 0.00000 0.01048 0.01048
|
|
153 6PY -0.01204 -0.01473 0.01048 0.00000 -0.01048
|
|
154 6PZ 0.01204 0.01473 0.01048 0.01048 0.00000
|
|
155 7PX 0.36338 0.19535 0.00000 -0.10568 -0.10568
|
|
156 7PY 0.12833 0.19535 -0.10568 0.00000 0.10568
|
|
157 7PZ -0.12833 -0.19535 -0.10568 -0.10568 0.00000
|
|
158 8PX -2.25794 -2.29452 0.00000 1.40960 1.40960
|
|
159 8PY -0.51021 -2.29452 1.40960 0.00000 -1.40960
|
|
160 8PZ 0.51021 2.29452 1.40960 1.40960 0.00000
|
|
161 9PX -1.82752 -1.56064 0.00000 1.05569 1.05569
|
|
162 9PY -1.16872 -1.56064 1.05569 0.00000 -1.05569
|
|
163 9PZ 1.16872 1.56064 1.05569 1.05569 0.00000
|
|
164 10D 0 0.00532 0.00000 -0.02172 -0.02172 0.00000
|
|
165 10D+1 -0.00758 -0.03064 0.01793 0.00000 -0.01793
|
|
166 10D-1 0.00635 -0.03064 0.00000 0.01793 0.01793
|
|
167 10D+2 -0.00921 0.00000 -0.01254 0.01254 0.02508
|
|
168 10D-2 0.00758 0.03064 0.01793 0.01793 0.00000
|
|
169 11D 0 0.00526 0.00000 0.13648 0.13648 0.00000
|
|
170 11D+1 -0.02094 0.23699 -0.10167 0.00000 0.10167
|
|
171 11D-1 -0.15788 0.23699 0.00000 -0.10167 -0.10167
|
|
172 11D+2 -0.00912 0.00000 0.07880 -0.07880 -0.15760
|
|
173 11D-2 0.02094 -0.23699 -0.10167 -0.10167 0.00000
|
|
174 12D 0 0.34179 0.00000 -1.57849 -1.57849 0.00000
|
|
175 12D+1 0.92634 0.79942 0.85962 0.00000 -0.85962
|
|
176 12D-1 0.36073 0.79942 0.00000 0.85962 0.85962
|
|
177 12D+2 -0.59200 0.00000 -0.91134 0.91134 1.82269
|
|
178 12D-2 -0.92634 -0.79942 0.85962 0.85962 0.00000
|
|
179 13F 0 -0.01842 0.03288 -0.01837 -0.01837 0.00000
|
|
180 13F+1 -0.00141 0.02014 0.00822 0.01761 0.00489
|
|
181 13F-1 -0.00542 0.02014 0.01761 0.00822 -0.00489
|
|
182 13F+2 0.00741 0.00000 -0.00804 0.00804 0.01040
|
|
183 13F-2 -0.00970 0.03538 0.00000 0.00000 0.00000
|
|
184 13F+3 0.00182 -0.02600 0.00637 -0.00960 -0.01945
|
|
185 13F-3 -0.01910 0.02600 0.00960 -0.00637 -0.01945
|
|
186 14F 0 0.05007 -0.49340 0.34756 0.34756 0.00000
|
|
187 14F+1 0.01426 -0.30214 -0.39335 -0.44108 0.01540
|
|
188 14F-1 0.14629 -0.30214 -0.44108 -0.39335 -0.01540
|
|
189 14F+2 0.14626 0.00000 0.28870 -0.28870 -0.49756
|
|
190 14F-2 0.21446 0.09707 0.00000 0.00000 0.00000
|
|
191 14F+3 -0.01841 0.39006 -0.30469 0.09798 0.45157
|
|
192 14F-3 -0.04999 -0.39006 -0.09798 0.30469 0.45157
|
|
193 15G 0 0.00131 0.01152 0.00793 0.00793 0.00000
|
|
194 15G+1 -0.00105 -0.00540 0.02190 0.02820 0.00455
|
|
195 15G-1 -0.00608 -0.00540 0.02820 0.02190 -0.00455
|
|
196 15G+2 -0.00758 0.00000 -0.00709 0.00709 0.01418
|
|
197 15G-2 -0.00352 -0.01528 -0.02453 -0.02453 0.00000
|
|
198 15G+3 -0.00337 -0.01429 0.01795 -0.01066 -0.02795
|
|
199 15G-3 0.01609 0.01429 0.01066 -0.01795 -0.02795
|
|
200 15G+4 0.00684 0.00974 -0.00938 -0.00938 0.00000
|
|
201 15G-4 0.00021 0.00000 -0.01414 0.01414 0.03015
|
|
202 4 H 1S 0.04743 -0.02412 0.00000 0.00000 0.00000
|
|
203 2S -1.55299 0.90053 0.00000 0.00000 0.00000
|
|
204 3S 3.56876 -8.40336 0.00000 0.00000 0.00000
|
|
205 4S 3.67593 -4.93300 0.00000 0.00000 0.00000
|
|
206 5S 0.30006 -0.23708 0.00000 0.00000 0.00000
|
|
207 6PX -0.03981 0.01473 0.00000 -0.01048 0.01048
|
|
208 6PY 0.01204 -0.01473 -0.01048 0.00000 0.01048
|
|
209 6PZ 0.01204 -0.01473 0.01048 -0.01048 0.00000
|
|
210 7PX 0.36338 -0.19535 0.00000 0.10568 -0.10568
|
|
211 7PY -0.12833 0.19535 0.10568 0.00000 -0.10568
|
|
212 7PZ -0.12833 0.19535 -0.10568 0.10568 0.00000
|
|
213 8PX -2.25794 2.29452 0.00000 -1.40960 1.40960
|
|
214 8PY 0.51021 -2.29452 -1.40960 0.00000 1.40960
|
|
215 8PZ 0.51021 -2.29452 1.40960 -1.40960 0.00000
|
|
216 9PX -1.82752 1.56064 0.00000 -1.05569 1.05569
|
|
217 9PY 1.16872 -1.56064 -1.05569 0.00000 1.05569
|
|
218 9PZ 1.16872 -1.56064 1.05569 -1.05569 0.00000
|
|
219 10D 0 -0.00532 0.00000 0.02172 -0.02172 0.00000
|
|
220 10D+1 0.00758 -0.03064 -0.01793 0.00000 0.01793
|
|
221 10D-1 0.00635 0.03064 0.00000 -0.01793 0.01793
|
|
222 10D+2 0.00921 0.00000 0.01254 0.01254 -0.02508
|
|
223 10D-2 0.00758 -0.03064 0.01793 -0.01793 0.00000
|
|
224 11D 0 -0.00526 0.00000 -0.13648 0.13648 0.00000
|
|
225 11D+1 0.02094 0.23699 0.10167 0.00000 -0.10167
|
|
226 11D-1 -0.15788 -0.23699 0.00000 0.10167 -0.10167
|
|
227 11D+2 0.00912 0.00000 -0.07880 -0.07880 0.15760
|
|
228 11D-2 0.02094 0.23699 -0.10167 0.10167 0.00000
|
|
229 12D 0 -0.34179 0.00000 1.57849 -1.57849 0.00000
|
|
230 12D+1 -0.92634 0.79942 -0.85962 0.00000 0.85962
|
|
231 12D-1 0.36073 -0.79942 0.00000 -0.85962 0.85962
|
|
232 12D+2 0.59200 0.00000 0.91134 0.91134 -1.82269
|
|
233 12D-2 -0.92634 0.79942 0.85962 -0.85962 0.00000
|
|
234 13F 0 -0.01842 -0.03288 -0.01837 0.01837 0.00000
|
|
235 13F+1 -0.00141 -0.02014 0.00822 -0.01761 0.00489
|
|
236 13F-1 0.00542 0.02014 -0.01761 0.00822 0.00489
|
|
237 13F+2 0.00741 0.00000 -0.00804 -0.00804 0.01040
|
|
238 13F-2 0.00970 0.03538 0.00000 0.00000 0.00000
|
|
239 13F+3 0.00182 0.02600 0.00637 0.00960 -0.01945
|
|
240 13F-3 0.01910 0.02600 -0.00960 -0.00637 0.01945
|
|
241 14F 0 0.05007 0.49340 0.34756 -0.34756 0.00000
|
|
242 14F+1 0.01426 0.30214 -0.39335 0.44108 0.01540
|
|
243 14F-1 -0.14629 -0.30214 0.44108 -0.39335 0.01540
|
|
244 14F+2 0.14626 0.00000 0.28870 0.28870 -0.49756
|
|
245 14F-2 -0.21446 0.09707 0.00000 0.00000 0.00000
|
|
246 14F+3 -0.01841 -0.39006 -0.30469 -0.09798 0.45157
|
|
247 14F-3 0.04999 -0.39006 0.09798 0.30469 -0.45157
|
|
248 15G 0 -0.00131 0.01152 -0.00793 0.00793 0.00000
|
|
249 15G+1 0.00105 -0.00540 -0.02190 0.02820 -0.00455
|
|
250 15G-1 -0.00608 0.00540 0.02820 -0.02190 -0.00455
|
|
251 15G+2 0.00758 0.00000 0.00709 0.00709 -0.01418
|
|
252 15G-2 -0.00352 0.01528 -0.02453 0.02453 0.00000
|
|
253 15G+3 0.00337 -0.01429 -0.01795 -0.01066 0.02795
|
|
254 15G-3 0.01609 -0.01429 0.01066 0.01795 -0.02795
|
|
255 15G+4 -0.00684 0.00974 0.00938 -0.00938 0.00000
|
|
256 15G-4 0.00021 0.00000 -0.01414 -0.01414 0.03015
|
|
257 5 H 1S -0.04743 -0.02412 0.00000 0.00000 0.00000
|
|
258 2S 1.55299 0.90053 0.00000 0.00000 0.00000
|
|
259 3S -3.56876 -8.40336 0.00000 0.00000 0.00000
|
|
260 4S -3.67593 -4.93300 0.00000 0.00000 0.00000
|
|
261 5S -0.30006 -0.23708 0.00000 0.00000 0.00000
|
|
262 6PX -0.03981 -0.01473 0.00000 -0.01048 -0.01048
|
|
263 6PY 0.01204 0.01473 -0.01048 0.00000 -0.01048
|
|
264 6PZ -0.01204 -0.01473 -0.01048 0.01048 0.00000
|
|
265 7PX 0.36338 0.19535 0.00000 0.10568 0.10568
|
|
266 7PY -0.12833 -0.19535 0.10568 0.00000 0.10568
|
|
267 7PZ 0.12833 0.19535 0.10568 -0.10568 0.00000
|
|
268 8PX -2.25794 -2.29452 0.00000 -1.40960 -1.40960
|
|
269 8PY 0.51021 2.29452 -1.40960 0.00000 -1.40960
|
|
270 8PZ -0.51021 -2.29452 -1.40960 1.40960 0.00000
|
|
271 9PX -1.82752 -1.56064 0.00000 -1.05569 -1.05569
|
|
272 9PY 1.16872 1.56064 -1.05569 0.00000 -1.05569
|
|
273 9PZ -1.16872 -1.56064 -1.05569 1.05569 0.00000
|
|
274 10D 0 0.00532 0.00000 -0.02172 0.02172 0.00000
|
|
275 10D+1 0.00758 0.03064 -0.01793 0.00000 -0.01793
|
|
276 10D-1 0.00635 -0.03064 0.00000 -0.01793 -0.01793
|
|
277 10D+2 -0.00921 0.00000 -0.01254 -0.01254 -0.02508
|
|
278 10D-2 -0.00758 -0.03064 -0.01793 0.01793 0.00000
|
|
279 11D 0 0.00526 0.00000 0.13648 -0.13648 0.00000
|
|
280 11D+1 0.02094 -0.23699 0.10167 0.00000 0.10167
|
|
281 11D-1 -0.15788 0.23699 0.00000 0.10167 0.10167
|
|
282 11D+2 -0.00912 0.00000 0.07880 0.07880 0.15760
|
|
283 11D-2 -0.02094 0.23699 0.10167 -0.10167 0.00000
|
|
284 12D 0 0.34179 0.00000 -1.57849 1.57849 0.00000
|
|
285 12D+1 -0.92634 -0.79942 -0.85962 0.00000 -0.85962
|
|
286 12D-1 0.36073 0.79942 0.00000 -0.85962 -0.85962
|
|
287 12D+2 -0.59200 0.00000 -0.91134 -0.91134 -1.82269
|
|
288 12D-2 0.92634 0.79942 -0.85962 0.85962 0.00000
|
|
289 13F 0 0.01842 -0.03288 0.01837 -0.01837 0.00000
|
|
290 13F+1 -0.00141 0.02014 0.00822 -0.01761 -0.00489
|
|
291 13F-1 0.00542 -0.02014 -0.01761 0.00822 -0.00489
|
|
292 13F+2 -0.00741 0.00000 0.00804 0.00804 0.01040
|
|
293 13F-2 -0.00970 0.03538 0.00000 0.00000 0.00000
|
|
294 13F+3 0.00182 -0.02600 0.00637 0.00960 0.01945
|
|
295 13F-3 0.01910 -0.02600 -0.00960 -0.00637 -0.01945
|
|
296 14F 0 -0.05007 0.49340 -0.34756 0.34756 0.00000
|
|
297 14F+1 0.01426 -0.30214 -0.39335 0.44108 -0.01540
|
|
298 14F-1 -0.14629 0.30214 0.44108 -0.39335 -0.01540
|
|
299 14F+2 -0.14626 0.00000 -0.28870 -0.28870 -0.49756
|
|
300 14F-2 0.21446 0.09707 0.00000 0.00000 0.00000
|
|
301 14F+3 -0.01841 0.39006 -0.30469 -0.09798 -0.45157
|
|
302 14F-3 0.04999 0.39006 0.09798 0.30469 0.45157
|
|
303 15G 0 0.00131 0.01152 0.00793 -0.00793 0.00000
|
|
304 15G+1 0.00105 0.00540 -0.02190 0.02820 0.00455
|
|
305 15G-1 -0.00608 -0.00540 0.02820 -0.02190 0.00455
|
|
306 15G+2 -0.00758 0.00000 -0.00709 -0.00709 -0.01418
|
|
307 15G-2 0.00352 0.01528 0.02453 -0.02453 0.00000
|
|
308 15G+3 0.00337 0.01429 -0.01795 -0.01066 -0.02795
|
|
309 15G-3 0.01609 0.01429 0.01066 0.01795 0.02795
|
|
310 15G+4 0.00684 0.00974 -0.00938 0.00938 0.00000
|
|
311 15G-4 -0.00021 0.00000 0.01414 0.01414 0.03015
|
|
121 122 123 124 125
|
|
(T1)--V (T1)--V (T1)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 4.87807 4.87807 4.87807 4.91405 4.91405
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 -0.01658 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.01658
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 -1.07139 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 -1.07139
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 25.19907 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 25.19907
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 11.33656 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 11.33656
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.31592 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.31592
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 -0.11231 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 -0.11231
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.90634 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 0.90634
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 10.35112 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 10.35112
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 2.73933 0.00000
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291 13F-1 0.03593 -0.02870 0.00452 0.00611 0.01131
|
|
292 13F+2 -0.01987 -0.01987 -0.03631 0.00613 0.00000
|
|
293 13F-2 0.00000 0.00000 0.00000 -0.03007 0.03007
|
|
294 13F+3 -0.02223 -0.01394 -0.03828 -0.01711 0.02462
|
|
295 13F-3 0.01394 0.02223 0.03828 0.00789 0.02462
|
|
296 14F 0 0.40294 -0.40294 0.00000 0.42268 -0.26118
|
|
297 14F+1 0.17868 -0.36095 -0.13254 -0.46011 0.05756
|
|
298 14F-1 -0.36095 0.17868 -0.13254 0.15994 -0.05756
|
|
299 14F+2 0.14446 0.14446 0.22602 -0.25459 0.00000
|
|
300 14F-2 0.00000 0.00000 0.00000 0.74378 -0.74378
|
|
301 14F+3 0.13841 0.23009 0.40701 0.17825 -0.49006
|
|
302 14F-3 -0.23009 -0.13841 -0.40701 0.20648 -0.49006
|
|
303 15G 0 0.00809 -0.00809 0.00000 0.01540 -0.01728
|
|
304 15G+1 0.01107 -0.01239 -0.00942 0.00366 -0.01151
|
|
305 15G-1 -0.01239 0.01107 -0.00942 -0.00328 0.01151
|
|
306 15G+2 -0.00723 -0.00723 -0.01447 0.00168 0.00000
|
|
307 15G-2 -0.00234 0.00234 0.00000 0.02092 -0.01035
|
|
308 15G+3 -0.00168 0.00468 0.00606 0.00968 -0.01802
|
|
309 15G-3 -0.00468 0.00168 -0.00606 0.02113 -0.01802
|
|
310 15G+4 -0.00957 0.00957 0.00000 0.01429 -0.01206
|
|
311 15G-4 -0.01095 -0.01095 -0.01325 0.00440 0.00000
|
|
126 127 128 129 130
|
|
(T2)--V (A1)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 4.91405 5.19328 5.37278 5.37278 5.37278
|
|
1 1 C 1S 0.00000 -0.03273 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.08389 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.40477 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -12.32544 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 40.53042 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 4.25837 0.00000 0.00000 0.00000
|
|
7 7PX -0.01658 0.00000 0.00000 0.00000 0.04005
|
|
8 7PY 0.00000 0.00000 0.00000 0.04005 0.00000
|
|
9 7PZ 0.00000 0.00000 0.04005 0.00000 0.00000
|
|
10 8PX -1.07139 0.00000 0.00000 0.00000 -0.20779
|
|
11 8PY 0.00000 0.00000 0.00000 -0.20779 0.00000
|
|
12 8PZ 0.00000 0.00000 -0.20779 0.00000 0.00000
|
|
13 9PX 25.19907 0.00000 0.00000 0.00000 2.57363
|
|
14 9PY 0.00000 0.00000 0.00000 2.57363 0.00000
|
|
15 9PZ 0.00000 0.00000 2.57363 0.00000 0.00000
|
|
16 10PX 11.33656 0.00000 0.00000 0.00000 6.20486
|
|
17 10PY 0.00000 0.00000 0.00000 6.20486 0.00000
|
|
18 10PZ 0.00000 0.00000 6.20486 0.00000 0.00000
|
|
19 11PX 0.31592 0.00000 0.00000 0.00000 0.37168
|
|
20 11PY 0.00000 0.00000 0.00000 0.37168 0.00000
|
|
21 11PZ 0.00000 0.00000 0.37168 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 0.00474 0.00000
|
|
24 12D-1 -0.11231 0.00000 0.00000 0.00000 0.00474
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00474 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 -0.52342 0.00000
|
|
29 13D-1 0.90634 0.00000 0.00000 0.00000 -0.52342
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 -0.52342 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 3.19436 0.00000
|
|
34 14D-1 10.35112 0.00000 0.00000 0.00000 3.19436
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 3.19436 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 2.57677 0.00000
|
|
39 15D-1 2.73933 0.00000 0.00000 0.00000 2.57677
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 2.57677 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 -0.04450 0.00000 0.00000
|
|
43 16F+1 -0.00304 0.00000 0.00000 0.00000 0.02725
|
|
44 16F-1 0.00000 0.00000 0.00000 0.02725 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 -0.22423 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00392 0.00000 0.00000 0.00000 -0.03518
|
|
48 16F-3 0.00000 0.00000 0.00000 0.03518 0.00000
|
|
49 17F 0 0.00000 0.00000 0.27048 0.00000 0.00000
|
|
50 17F+1 0.80928 0.00000 0.00000 0.00000 -0.16564
|
|
51 17F-1 0.00000 0.00000 0.00000 -0.16564 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 2.76510 0.00000 0.00000 0.00000
|
|
54 17F+3 -1.04477 0.00000 0.00000 0.00000 0.21384
|
|
55 17F-3 0.00000 0.00000 0.00000 -0.21384 0.00000
|
|
56 18F 0 0.00000 0.00000 1.00312 0.00000 0.00000
|
|
57 18F+1 0.81601 0.00000 0.00000 0.00000 -0.61428
|
|
58 18F-1 0.00000 0.00000 0.00000 -0.61428 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 4.64016 0.00000 0.00000 0.00000
|
|
61 18F+3 -1.05347 0.00000 0.00000 0.00000 0.79303
|
|
62 18F-3 0.00000 0.00000 0.00000 -0.79303 0.00000
|
|
63 19G 0 0.00000 0.00785 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 -0.01665 0.00000
|
|
65 19G-1 -0.01197 0.00000 0.00000 0.00000 -0.01665
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.04710 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 -0.04406 0.00000
|
|
69 19G-3 0.03168 0.00000 0.00000 0.00000 0.04406
|
|
70 19G+4 0.00000 0.00664 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 -1.30447 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.06821 0.00000
|
|
74 20G-1 -0.71842 0.00000 0.00000 0.00000 0.06821
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 -0.19293 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.18047 0.00000
|
|
78 20G-3 1.90076 0.00000 0.00000 0.00000 -0.18047
|
|
79 20G+4 0.00000 -1.10248 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 0.03126 0.00000 0.00000
|
|
82 21H+1 -0.12213 0.00000 0.00000 0.00000 -0.06487
|
|
83 21H-1 0.00000 0.00000 0.00000 -0.06487 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 0.01832 0.00000 0.00000 0.00000 -0.12746
|
|
87 21H-3 0.00000 0.00000 0.00000 0.12746 0.00000
|
|
88 21H+4 0.00000 0.00000 -0.13967 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 -0.12618 0.00000 0.00000 0.00000 -0.00567
|
|
91 21H-5 0.00000 0.00000 0.00000 -0.00567 0.00000
|
|
92 2 H 1S -0.01730 0.04737 0.00280 0.00280 0.00280
|
|
93 2S 0.58700 -0.74182 0.24192 0.24192 0.24192
|
|
94 3S -12.90916 -9.08932 -2.60676 -2.60676 -2.60676
|
|
95 4S -8.51987 -3.66729 -3.03750 -3.03750 -3.03750
|
|
96 5S 0.14949 0.02047 0.07540 0.07540 0.07540
|
|
97 6PX 0.01805 0.00415 -0.01122 -0.01122 0.00937
|
|
98 6PY 0.00985 0.00415 -0.01122 0.00937 -0.01122
|
|
99 6PZ 0.00985 0.00415 0.00937 -0.01122 -0.01122
|
|
100 7PX -0.16227 -0.08846 0.07491 0.07491 -0.08604
|
|
101 7PY -0.16318 -0.08846 0.07491 -0.08604 0.07491
|
|
102 7PZ -0.16318 -0.08846 -0.08604 0.07491 0.07491
|
|
103 8PX 3.34085 1.91735 0.41445 0.41445 0.63827
|
|
104 8PY 4.34024 1.91735 0.41445 0.63827 0.41445
|
|
105 8PZ 4.34024 1.91735 0.63827 0.41445 0.41445
|
|
106 9PX 2.60216 0.62649 0.51242 0.51242 0.09004
|
|
107 9PY 2.95991 0.62649 0.51242 0.09004 0.51242
|
|
108 9PZ 2.95991 0.62649 0.09004 0.51242 0.51242
|
|
109 10D 0 0.01002 0.00000 -0.06249 0.03124 0.03124
|
|
110 10D+1 0.00866 0.02680 0.05060 -0.06230 0.05060
|
|
111 10D-1 0.05828 0.02680 0.05060 0.05060 -0.06230
|
|
112 10D+2 -0.01736 0.00000 0.00000 0.05412 -0.05412
|
|
113 10D-2 0.00866 0.02680 -0.06230 0.05060 0.05060
|
|
114 11D 0 -0.10694 0.00000 0.37857 -0.18928 -0.18928
|
|
115 11D+1 -0.12659 -0.40166 -0.41635 0.38197 -0.41635
|
|
116 11D-1 -0.51522 -0.40166 -0.41635 -0.41635 0.38197
|
|
117 11D+2 0.18523 0.00000 0.00000 -0.32785 0.32785
|
|
118 11D-2 -0.12659 -0.40166 0.38197 -0.41635 -0.41635
|
|
119 12D 0 -0.20151 0.00000 -0.63095 0.31548 0.31548
|
|
120 12D+1 -1.50777 0.32925 0.58265 -0.85257 0.58265
|
|
121 12D-1 -1.83803 0.32925 0.58265 0.58265 -0.85257
|
|
122 12D+2 0.34903 0.00000 0.00000 0.54642 -0.54642
|
|
123 12D-2 -1.50777 0.32925 -0.85257 0.58265 0.58265
|
|
124 13F 0 0.02639 -0.02282 -0.03569 0.00903 0.00903
|
|
125 13F+1 0.00611 0.01397 0.01918 -0.03024 0.02186
|
|
126 13F-1 -0.02101 0.01397 0.01918 0.02186 -0.03024
|
|
127 13F+2 0.00613 0.00000 0.00000 -0.03125 0.03125
|
|
128 13F-2 -0.03007 0.03863 -0.00057 -0.00057 -0.00057
|
|
129 13F+3 -0.00789 -0.01804 0.02628 -0.01200 -0.02822
|
|
130 13F-3 -0.01711 0.01804 -0.02628 0.02822 0.01200
|
|
131 14F 0 -0.42268 0.10766 0.42551 -0.18109 -0.18109
|
|
132 14F+1 0.15994 -0.06593 -0.10095 0.32273 -0.26057
|
|
133 14F-1 0.46011 -0.06593 -0.10095 -0.26057 0.32273
|
|
134 14F+2 -0.25459 0.00000 0.00000 0.26796 -0.26796
|
|
135 14F-2 0.74378 -0.18048 0.05966 0.05966 0.05966
|
|
136 14F+3 -0.20648 0.08511 -0.30725 0.02093 0.33640
|
|
137 14F-3 0.17825 -0.08511 0.30725 -0.33640 -0.02093
|
|
138 15G 0 0.01540 -0.00470 -0.00439 0.00616 0.00616
|
|
139 15G+1 0.00328 -0.00165 -0.00928 -0.00175 0.00728
|
|
140 15G-1 0.00366 -0.00165 -0.00928 0.00728 -0.00175
|
|
141 15G+2 -0.00168 0.00000 0.00000 -0.00944 0.00944
|
|
142 15G-2 -0.02092 0.00468 0.00494 0.00283 0.00283
|
|
143 15G+3 0.02113 -0.00438 0.00048 -0.00462 -0.00578
|
|
144 15G-3 -0.00968 0.00438 -0.00048 0.00578 0.00462
|
|
145 15G+4 0.01429 -0.00397 0.01056 -0.00193 -0.00193
|
|
146 15G-4 0.00440 0.00000 0.00000 0.00885 -0.00885
|
|
147 3 H 1S 0.01730 0.04737 0.00280 -0.00280 -0.00280
|
|
148 2S -0.58700 -0.74182 0.24192 -0.24192 -0.24192
|
|
149 3S 12.90916 -9.08932 -2.60676 2.60676 2.60676
|
|
150 4S 8.51987 -3.66729 -3.03750 3.03750 3.03750
|
|
151 5S -0.14949 0.02047 0.07540 -0.07540 -0.07540
|
|
152 6PX 0.01805 -0.00415 0.01122 -0.01122 0.00937
|
|
153 6PY 0.00985 -0.00415 0.01122 0.00937 -0.01122
|
|
154 6PZ -0.00985 0.00415 0.00937 0.01122 0.01122
|
|
155 7PX -0.16227 0.08846 -0.07491 0.07491 -0.08604
|
|
156 7PY -0.16318 0.08846 -0.07491 -0.08604 0.07491
|
|
157 7PZ 0.16318 -0.08846 -0.08604 -0.07491 -0.07491
|
|
158 8PX 3.34085 -1.91735 -0.41445 0.41445 0.63827
|
|
159 8PY 4.34024 -1.91735 -0.41445 0.63827 0.41445
|
|
160 8PZ -4.34024 1.91735 0.63827 -0.41445 -0.41445
|
|
161 9PX 2.60216 -0.62649 -0.51242 0.51242 0.09004
|
|
162 9PY 2.95991 -0.62649 -0.51242 0.09004 0.51242
|
|
163 9PZ -2.95991 0.62649 0.09004 -0.51242 -0.51242
|
|
164 10D 0 -0.01002 0.00000 -0.06249 -0.03124 -0.03124
|
|
165 10D+1 0.00866 -0.02680 -0.05060 -0.06230 0.05060
|
|
166 10D-1 0.05828 -0.02680 -0.05060 0.05060 -0.06230
|
|
167 10D+2 0.01736 0.00000 0.00000 -0.05412 0.05412
|
|
168 10D-2 -0.00866 0.02680 -0.06230 -0.05060 -0.05060
|
|
169 11D 0 0.10694 0.00000 0.37857 0.18928 0.18928
|
|
170 11D+1 -0.12659 0.40166 0.41635 0.38197 -0.41635
|
|
171 11D-1 -0.51522 0.40166 0.41635 -0.41635 0.38197
|
|
172 11D+2 -0.18523 0.00000 0.00000 0.32785 -0.32785
|
|
173 11D-2 0.12659 -0.40166 0.38197 0.41635 0.41635
|
|
174 12D 0 0.20151 0.00000 -0.63095 -0.31548 -0.31548
|
|
175 12D+1 -1.50777 -0.32925 -0.58265 -0.85257 0.58265
|
|
176 12D-1 -1.83803 -0.32925 -0.58265 0.58265 -0.85257
|
|
177 12D+2 -0.34903 0.00000 0.00000 -0.54642 0.54642
|
|
178 12D-2 1.50777 0.32925 -0.85257 -0.58265 -0.58265
|
|
179 13F 0 -0.02639 -0.02282 -0.03569 -0.00903 -0.00903
|
|
180 13F+1 0.00611 -0.01397 -0.01918 -0.03024 0.02186
|
|
181 13F-1 -0.02101 -0.01397 -0.01918 0.02186 -0.03024
|
|
182 13F+2 -0.00613 0.00000 0.00000 0.03125 -0.03125
|
|
183 13F-2 0.03007 0.03863 -0.00057 0.00057 0.00057
|
|
184 13F+3 -0.00789 0.01804 -0.02628 -0.01200 -0.02822
|
|
185 13F-3 -0.01711 -0.01804 0.02628 0.02822 0.01200
|
|
186 14F 0 0.42268 0.10766 0.42551 0.18109 0.18109
|
|
187 14F+1 0.15994 0.06593 0.10095 0.32273 -0.26057
|
|
188 14F-1 0.46011 0.06593 0.10095 -0.26057 0.32273
|
|
189 14F+2 0.25459 0.00000 0.00000 -0.26796 0.26796
|
|
190 14F-2 -0.74378 -0.18048 0.05966 -0.05966 -0.05966
|
|
191 14F+3 -0.20648 -0.08511 0.30725 0.02093 0.33640
|
|
192 14F-3 0.17825 0.08511 -0.30725 -0.33640 -0.02093
|
|
193 15G 0 -0.01540 -0.00470 -0.00439 -0.00616 -0.00616
|
|
194 15G+1 0.00328 0.00165 0.00928 -0.00175 0.00728
|
|
195 15G-1 0.00366 0.00165 0.00928 0.00728 -0.00175
|
|
196 15G+2 0.00168 0.00000 0.00000 0.00944 -0.00944
|
|
197 15G-2 0.02092 0.00468 0.00494 -0.00283 -0.00283
|
|
198 15G+3 0.02113 0.00438 -0.00048 -0.00462 -0.00578
|
|
199 15G-3 -0.00968 -0.00438 0.00048 0.00578 0.00462
|
|
200 15G+4 -0.01429 -0.00397 0.01056 0.00193 0.00193
|
|
201 15G-4 -0.00440 0.00000 0.00000 -0.00885 0.00885
|
|
202 4 H 1S -0.01730 0.04737 -0.00280 -0.00280 0.00280
|
|
203 2S 0.58700 -0.74182 -0.24192 -0.24192 0.24192
|
|
204 3S -12.90916 -9.08932 2.60676 2.60676 -2.60676
|
|
205 4S -8.51987 -3.66729 3.03750 3.03750 -3.03750
|
|
206 5S 0.14949 0.02047 -0.07540 -0.07540 0.07540
|
|
207 6PX 0.01805 0.00415 0.01122 0.01122 0.00937
|
|
208 6PY -0.00985 -0.00415 -0.01122 0.00937 0.01122
|
|
209 6PZ -0.00985 -0.00415 0.00937 -0.01122 0.01122
|
|
210 7PX -0.16227 -0.08846 -0.07491 -0.07491 -0.08604
|
|
211 7PY 0.16318 0.08846 0.07491 -0.08604 -0.07491
|
|
212 7PZ 0.16318 0.08846 -0.08604 0.07491 -0.07491
|
|
213 8PX 3.34085 1.91735 -0.41445 -0.41445 0.63827
|
|
214 8PY -4.34024 -1.91735 0.41445 0.63827 -0.41445
|
|
215 8PZ -4.34024 -1.91735 0.63827 0.41445 -0.41445
|
|
216 9PX 2.60216 0.62649 -0.51242 -0.51242 0.09004
|
|
217 9PY -2.95991 -0.62649 0.51242 0.09004 -0.51242
|
|
218 9PZ -2.95991 -0.62649 0.09004 0.51242 -0.51242
|
|
219 10D 0 0.01002 0.00000 0.06249 -0.03124 0.03124
|
|
220 10D+1 -0.00866 -0.02680 0.05060 -0.06230 -0.05060
|
|
221 10D-1 0.05828 0.02680 -0.05060 -0.05060 -0.06230
|
|
222 10D+2 -0.01736 0.00000 0.00000 -0.05412 -0.05412
|
|
223 10D-2 -0.00866 -0.02680 -0.06230 0.05060 -0.05060
|
|
224 11D 0 -0.10694 0.00000 -0.37857 0.18928 -0.18928
|
|
225 11D+1 0.12659 0.40166 -0.41635 0.38197 0.41635
|
|
226 11D-1 -0.51522 -0.40166 0.41635 0.41635 0.38197
|
|
227 11D+2 0.18523 0.00000 0.00000 0.32785 0.32785
|
|
228 11D-2 0.12659 0.40166 0.38197 -0.41635 0.41635
|
|
229 12D 0 -0.20151 0.00000 0.63095 -0.31548 0.31548
|
|
230 12D+1 1.50777 -0.32925 0.58265 -0.85257 -0.58265
|
|
231 12D-1 -1.83803 0.32925 -0.58265 -0.58265 -0.85257
|
|
232 12D+2 0.34903 0.00000 0.00000 -0.54642 -0.54642
|
|
233 12D-2 1.50777 -0.32925 -0.85257 0.58265 -0.58265
|
|
234 13F 0 -0.02639 0.02282 -0.03569 0.00903 -0.00903
|
|
235 13F+1 0.00611 0.01397 -0.01918 0.03024 0.02186
|
|
236 13F-1 0.02101 -0.01397 0.01918 0.02186 0.03024
|
|
237 13F+2 -0.00613 0.00000 0.00000 -0.03125 -0.03125
|
|
238 13F-2 -0.03007 0.03863 0.00057 0.00057 -0.00057
|
|
239 13F+3 -0.00789 -0.01804 -0.02628 0.01200 -0.02822
|
|
240 13F-3 0.01711 -0.01804 -0.02628 0.02822 -0.01200
|
|
241 14F 0 0.42268 -0.10766 0.42551 -0.18109 0.18109
|
|
242 14F+1 0.15994 -0.06593 0.10095 -0.32273 -0.26057
|
|
243 14F-1 -0.46011 0.06593 -0.10095 -0.26057 -0.32273
|
|
244 14F+2 0.25459 0.00000 0.00000 0.26796 0.26796
|
|
245 14F-2 0.74378 -0.18048 -0.05966 -0.05966 0.05966
|
|
246 14F+3 -0.20648 0.08511 0.30725 -0.02093 0.33640
|
|
247 14F-3 -0.17825 0.08511 0.30725 -0.33640 0.02093
|
|
248 15G 0 0.01540 -0.00470 0.00439 -0.00616 0.00616
|
|
249 15G+1 -0.00328 0.00165 -0.00928 -0.00175 -0.00728
|
|
250 15G-1 0.00366 -0.00165 0.00928 -0.00728 -0.00175
|
|
251 15G+2 -0.00168 0.00000 0.00000 0.00944 0.00944
|
|
252 15G-2 0.02092 -0.00468 0.00494 0.00283 -0.00283
|
|
253 15G+3 -0.02113 0.00438 0.00048 -0.00462 0.00578
|
|
254 15G-3 -0.00968 0.00438 0.00048 -0.00578 0.00462
|
|
255 15G+4 0.01429 -0.00397 -0.01056 0.00193 -0.00193
|
|
256 15G-4 -0.00440 0.00000 0.00000 0.00885 0.00885
|
|
257 5 H 1S 0.01730 0.04737 -0.00280 0.00280 -0.00280
|
|
258 2S -0.58700 -0.74182 -0.24192 0.24192 -0.24192
|
|
259 3S 12.90916 -9.08932 2.60676 -2.60676 2.60676
|
|
260 4S 8.51987 -3.66729 3.03750 -3.03750 3.03750
|
|
261 5S -0.14949 0.02047 -0.07540 0.07540 -0.07540
|
|
262 6PX 0.01805 -0.00415 -0.01122 0.01122 0.00937
|
|
263 6PY -0.00985 0.00415 0.01122 0.00937 0.01122
|
|
264 6PZ 0.00985 -0.00415 0.00937 0.01122 -0.01122
|
|
265 7PX -0.16227 0.08846 0.07491 -0.07491 -0.08604
|
|
266 7PY 0.16318 -0.08846 -0.07491 -0.08604 -0.07491
|
|
267 7PZ -0.16318 0.08846 -0.08604 -0.07491 0.07491
|
|
268 8PX 3.34085 -1.91735 0.41445 -0.41445 0.63827
|
|
269 8PY -4.34024 1.91735 -0.41445 0.63827 -0.41445
|
|
270 8PZ 4.34024 -1.91735 0.63827 -0.41445 0.41445
|
|
271 9PX 2.60216 -0.62649 0.51242 -0.51242 0.09004
|
|
272 9PY -2.95991 0.62649 -0.51242 0.09004 -0.51242
|
|
273 9PZ 2.95991 -0.62649 0.09004 -0.51242 0.51242
|
|
274 10D 0 -0.01002 0.00000 0.06249 0.03124 -0.03124
|
|
275 10D+1 -0.00866 0.02680 -0.05060 -0.06230 -0.05060
|
|
276 10D-1 0.05828 -0.02680 0.05060 -0.05060 -0.06230
|
|
277 10D+2 0.01736 0.00000 0.00000 0.05412 0.05412
|
|
278 10D-2 0.00866 -0.02680 -0.06230 -0.05060 0.05060
|
|
279 11D 0 0.10694 0.00000 -0.37857 -0.18928 0.18928
|
|
280 11D+1 0.12659 -0.40166 0.41635 0.38197 0.41635
|
|
281 11D-1 -0.51522 0.40166 -0.41635 0.41635 0.38197
|
|
282 11D+2 -0.18523 0.00000 0.00000 -0.32785 -0.32785
|
|
283 11D-2 -0.12659 0.40166 0.38197 0.41635 -0.41635
|
|
284 12D 0 0.20151 0.00000 0.63095 0.31548 -0.31548
|
|
285 12D+1 1.50777 0.32925 -0.58265 -0.85257 -0.58265
|
|
286 12D-1 -1.83803 -0.32925 0.58265 -0.58265 -0.85257
|
|
287 12D+2 -0.34903 0.00000 0.00000 0.54642 0.54642
|
|
288 12D-2 -1.50777 -0.32925 -0.85257 -0.58265 0.58265
|
|
289 13F 0 0.02639 0.02282 -0.03569 -0.00903 0.00903
|
|
290 13F+1 0.00611 -0.01397 0.01918 0.03024 0.02186
|
|
291 13F-1 0.02101 0.01397 -0.01918 0.02186 0.03024
|
|
292 13F+2 0.00613 0.00000 0.00000 0.03125 0.03125
|
|
293 13F-2 0.03007 0.03863 0.00057 -0.00057 0.00057
|
|
294 13F+3 -0.00789 0.01804 0.02628 0.01200 -0.02822
|
|
295 13F-3 0.01711 0.01804 0.02628 0.02822 -0.01200
|
|
296 14F 0 -0.42268 -0.10766 0.42551 0.18109 -0.18109
|
|
297 14F+1 0.15994 0.06593 -0.10095 -0.32273 -0.26057
|
|
298 14F-1 -0.46011 -0.06593 0.10095 -0.26057 -0.32273
|
|
299 14F+2 -0.25459 0.00000 0.00000 -0.26796 -0.26796
|
|
300 14F-2 -0.74378 -0.18048 -0.05966 0.05966 -0.05966
|
|
301 14F+3 -0.20648 -0.08511 -0.30725 -0.02093 0.33640
|
|
302 14F-3 -0.17825 -0.08511 -0.30725 -0.33640 0.02093
|
|
303 15G 0 -0.01540 -0.00470 0.00439 0.00616 -0.00616
|
|
304 15G+1 -0.00328 -0.00165 0.00928 -0.00175 -0.00728
|
|
305 15G-1 0.00366 0.00165 -0.00928 -0.00728 -0.00175
|
|
306 15G+2 0.00168 0.00000 0.00000 -0.00944 -0.00944
|
|
307 15G-2 -0.02092 -0.00468 0.00494 -0.00283 0.00283
|
|
308 15G+3 -0.02113 -0.00438 -0.00048 -0.00462 0.00578
|
|
309 15G-3 -0.00968 -0.00438 -0.00048 -0.00578 0.00462
|
|
310 15G+4 -0.01429 -0.00397 -0.01056 -0.00193 0.00193
|
|
311 15G-4 0.00440 0.00000 0.00000 -0.00885 -0.00885
|
|
131 132 133 134 135
|
|
(T2)--V (T2)--V (T2)--V (T1)--V (T1)--V
|
|
Eigenvalues -- 5.43068 5.43068 5.43068 5.48947 5.48947
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 -0.19255 0.00000 0.00000
|
|
8 7PY 0.00000 -0.19255 0.00000 0.00000 0.00000
|
|
9 7PZ -0.19255 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 -0.62624 0.00000 0.00000
|
|
11 8PY 0.00000 -0.62624 0.00000 0.00000 0.00000
|
|
12 8PZ -0.62624 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 -1.46129 0.00000 0.00000
|
|
14 9PY 0.00000 -1.46129 0.00000 0.00000 0.00000
|
|
15 9PZ -1.46129 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 -0.15190 0.00000 0.00000
|
|
17 10PY 0.00000 -0.15190 0.00000 0.00000 0.00000
|
|
18 10PZ -0.15190 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 -0.60113 0.00000 0.00000
|
|
20 11PY 0.00000 -0.60113 0.00000 0.00000 0.00000
|
|
21 11PZ -0.60113 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 -0.00279 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 -0.00279 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 -0.00279 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 0.40330 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.40330 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.40330 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 1.56551 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 1.56551 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 1.56551 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 -0.21557 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 -0.21557 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 -0.21557 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.04676 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 -0.02863 -0.10737 0.00000
|
|
44 16F-1 0.00000 -0.02863 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 -0.13581
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.03697 -0.08317 0.00000
|
|
48 16F-3 0.00000 -0.03697 0.00000 0.00000 0.00000
|
|
49 17F 0 -0.65859 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.40330 1.16673 0.00000
|
|
51 17F-1 0.00000 0.40330 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 1.47581
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 -0.52066 0.90375 0.00000
|
|
55 17F-3 0.00000 0.52066 0.00000 0.00000 0.00000
|
|
56 18F 0 1.82801 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 -1.11943 0.20075 0.00000
|
|
58 18F-1 0.00000 -1.11943 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.25394
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 1.44517 0.15550 0.00000
|
|
62 18F-3 0.00000 -1.44517 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.04440 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.04440 -0.04950 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 -0.12558 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.11747 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 -0.11747 -0.01871 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 -0.05292
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 -0.01318 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 -0.01318 2.26062 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.03727 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 -0.03486 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.03486 0.85444 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 2.41671
|
|
81 21H 0 0.06463 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.03559 0.09720 0.00000
|
|
83 21H-1 0.00000 0.03559 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 -0.14695
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 -0.02782 -0.04499 0.00000
|
|
87 21H-3 0.00000 0.02782 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00751 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 0.04682 -0.10061 0.00000
|
|
91 21H-5 0.00000 0.04682 0.00000 0.00000 0.00000
|
|
92 2 H 1S 0.00577 0.00577 0.00577 0.00000 0.00000
|
|
93 2S -0.01439 -0.01439 -0.01439 0.00000 0.00000
|
|
94 3S 0.41010 0.41010 0.41010 0.00000 0.00000
|
|
95 4S -0.89831 -0.89831 -0.89831 0.00000 0.00000
|
|
96 5S 0.46287 0.46287 0.46287 0.00000 0.00000
|
|
97 6PX 0.02710 0.02710 0.00535 0.00000 -0.00519
|
|
98 6PY 0.02710 0.00535 0.02710 0.00519 0.00519
|
|
99 6PZ 0.00535 0.02710 0.02710 -0.00519 0.00000
|
|
100 7PX -0.18783 -0.18783 -0.04904 0.00000 0.09800
|
|
101 7PY -0.18783 -0.04904 -0.18783 -0.09800 -0.09800
|
|
102 7PZ -0.04904 -0.18783 -0.18783 0.09800 0.00000
|
|
103 8PX 0.17122 0.17122 0.23461 0.00000 -1.04894
|
|
104 8PY 0.17122 0.23461 0.17122 1.04894 1.04894
|
|
105 8PZ 0.23461 0.17122 0.17122 -1.04894 0.00000
|
|
106 9PX 0.05715 0.05715 0.72486 0.00000 -0.32031
|
|
107 9PY 0.05715 0.72486 0.05715 0.32031 0.32031
|
|
108 9PZ 0.72486 0.05715 0.05715 -0.32031 0.00000
|
|
109 10D 0 -0.02608 0.01304 0.01304 0.00178 0.00000
|
|
110 10D+1 -0.01005 -0.06638 -0.01005 -0.05637 -0.05637
|
|
111 10D-1 -0.01005 -0.01005 -0.06638 0.00000 0.05637
|
|
112 10D+2 0.00000 0.02259 -0.02259 0.00103 0.00205
|
|
113 10D-2 -0.06638 -0.01005 -0.01005 0.05637 0.00000
|
|
114 11D 0 0.20920 -0.10460 -0.10460 0.06667 0.00000
|
|
115 11D+1 0.08671 0.42834 0.08671 0.42098 0.42098
|
|
116 11D-1 0.08671 0.08671 0.42834 0.00000 -0.42098
|
|
117 11D+2 0.00000 -0.18118 0.18118 0.03849 0.07699
|
|
118 11D-2 0.42834 0.08671 0.08671 -0.42098 0.00000
|
|
119 12D 0 -1.10838 0.55419 0.55419 0.45172 0.00000
|
|
120 12D+1 -0.09502 -0.22830 -0.09502 0.71364 0.71364
|
|
121 12D-1 -0.09502 -0.09502 -0.22830 0.00000 -0.71364
|
|
122 12D+2 0.00000 0.95988 -0.95988 0.26080 0.52160
|
|
123 12D-2 -0.22830 -0.09502 -0.09502 -0.71364 0.00000
|
|
124 13F 0 -0.03637 0.01685 0.01685 -0.03579 0.00000
|
|
125 13F+1 -0.03248 0.01184 0.02227 -0.00360 0.04922
|
|
126 13F-1 -0.03248 0.02227 0.01184 0.00538 -0.04922
|
|
127 13F+2 0.00000 0.02803 -0.02803 0.03454 -0.00455
|
|
128 13F-2 0.02687 0.02687 0.02687 0.00000 0.00000
|
|
129 13F+3 -0.00384 0.03049 -0.02876 -0.00279 -0.00715
|
|
130 13F-3 0.00384 0.02876 -0.03049 -0.04945 -0.00715
|
|
131 14F 0 0.41363 -0.19095 -0.19095 0.37351 0.00000
|
|
132 14F+1 0.40478 -0.17091 -0.25330 -0.37025 -0.69075
|
|
133 14F-1 0.40478 -0.25330 -0.17091 -0.23329 0.69075
|
|
134 14F+2 0.00000 -0.36410 0.36410 -0.58441 -0.46834
|
|
135 14F-2 -0.28431 -0.28431 -0.28431 0.00000 0.00000
|
|
136 14F+3 0.07200 -0.37392 0.32701 -0.28680 -0.06259
|
|
137 14F-3 -0.07200 -0.32701 0.37392 0.65317 -0.06259
|
|
138 15G 0 0.00468 -0.00291 -0.00291 -0.01359 0.00000
|
|
139 15G+1 -0.00811 0.00284 0.00639 0.00794 0.00094
|
|
140 15G-1 -0.00811 0.00639 0.00284 -0.00228 -0.00094
|
|
141 15G+2 0.00000 0.00679 -0.00679 0.01216 0.02431
|
|
142 15G-2 -0.00804 0.00243 0.00243 0.01255 0.00000
|
|
143 15G+3 0.00047 0.00752 -0.00501 0.01042 0.01307
|
|
144 15G-3 -0.00047 0.00501 -0.00752 -0.00086 0.01307
|
|
145 15G+4 -0.00631 0.00267 0.00267 0.01608 0.00000
|
|
146 15G-4 0.00000 0.00775 -0.00775 0.00374 -0.00244
|
|
147 3 H 1S 0.00577 -0.00577 -0.00577 0.00000 0.00000
|
|
148 2S -0.01439 0.01439 0.01439 0.00000 0.00000
|
|
149 3S 0.41010 -0.41010 -0.41010 0.00000 0.00000
|
|
150 4S -0.89831 0.89831 0.89831 0.00000 0.00000
|
|
151 5S 0.46287 -0.46287 -0.46287 0.00000 0.00000
|
|
152 6PX -0.02710 0.02710 0.00535 0.00000 0.00519
|
|
153 6PY -0.02710 0.00535 0.02710 0.00519 -0.00519
|
|
154 6PZ 0.00535 -0.02710 -0.02710 0.00519 0.00000
|
|
155 7PX 0.18783 -0.18783 -0.04904 0.00000 -0.09800
|
|
156 7PY 0.18783 -0.04904 -0.18783 -0.09800 0.09800
|
|
157 7PZ -0.04904 0.18783 0.18783 -0.09800 0.00000
|
|
158 8PX -0.17122 0.17122 0.23461 0.00000 1.04894
|
|
159 8PY -0.17122 0.23461 0.17122 1.04894 -1.04894
|
|
160 8PZ 0.23461 -0.17122 -0.17122 1.04894 0.00000
|
|
161 9PX -0.05715 0.05715 0.72486 0.00000 0.32031
|
|
162 9PY -0.05715 0.72486 0.05715 0.32031 -0.32031
|
|
163 9PZ 0.72486 -0.05715 -0.05715 0.32031 0.00000
|
|
164 10D 0 -0.02608 -0.01304 -0.01304 -0.00178 0.00000
|
|
165 10D+1 0.01005 -0.06638 -0.01005 -0.05637 0.05637
|
|
166 10D-1 0.01005 -0.01005 -0.06638 0.00000 -0.05637
|
|
167 10D+2 0.00000 -0.02259 0.02259 -0.00103 0.00205
|
|
168 10D-2 -0.06638 0.01005 0.01005 -0.05637 0.00000
|
|
169 11D 0 0.20920 0.10460 0.10460 -0.06667 0.00000
|
|
170 11D+1 -0.08671 0.42834 0.08671 0.42098 -0.42098
|
|
171 11D-1 -0.08671 0.08671 0.42834 0.00000 0.42098
|
|
172 11D+2 0.00000 0.18118 -0.18118 -0.03849 0.07699
|
|
173 11D-2 0.42834 -0.08671 -0.08671 0.42098 0.00000
|
|
174 12D 0 -1.10838 -0.55419 -0.55419 -0.45172 0.00000
|
|
175 12D+1 0.09502 -0.22830 -0.09502 0.71364 -0.71364
|
|
176 12D-1 0.09502 -0.09502 -0.22830 0.00000 0.71364
|
|
177 12D+2 0.00000 -0.95988 0.95988 -0.26080 0.52160
|
|
178 12D-2 -0.22830 0.09502 0.09502 0.71364 0.00000
|
|
179 13F 0 -0.03637 -0.01685 -0.01685 0.03579 0.00000
|
|
180 13F+1 0.03248 0.01184 0.02227 -0.00360 -0.04922
|
|
181 13F-1 0.03248 0.02227 0.01184 0.00538 0.04922
|
|
182 13F+2 0.00000 -0.02803 0.02803 -0.03454 -0.00455
|
|
183 13F-2 0.02687 -0.02687 -0.02687 0.00000 0.00000
|
|
184 13F+3 0.00384 0.03049 -0.02876 -0.00279 0.00715
|
|
185 13F-3 -0.00384 0.02876 -0.03049 -0.04945 0.00715
|
|
186 14F 0 0.41363 0.19095 0.19095 -0.37351 0.00000
|
|
187 14F+1 -0.40478 -0.17091 -0.25330 -0.37025 0.69075
|
|
188 14F-1 -0.40478 -0.25330 -0.17091 -0.23329 -0.69075
|
|
189 14F+2 0.00000 0.36410 -0.36410 0.58441 -0.46834
|
|
190 14F-2 -0.28431 0.28431 0.28431 0.00000 0.00000
|
|
191 14F+3 -0.07200 -0.37392 0.32701 -0.28680 0.06259
|
|
192 14F-3 0.07200 -0.32701 0.37392 0.65317 0.06259
|
|
193 15G 0 0.00468 0.00291 0.00291 0.01359 0.00000
|
|
194 15G+1 0.00811 0.00284 0.00639 0.00794 -0.00094
|
|
195 15G-1 0.00811 0.00639 0.00284 -0.00228 0.00094
|
|
196 15G+2 0.00000 -0.00679 0.00679 -0.01216 0.02431
|
|
197 15G-2 -0.00804 -0.00243 -0.00243 -0.01255 0.00000
|
|
198 15G+3 -0.00047 0.00752 -0.00501 0.01042 -0.01307
|
|
199 15G-3 0.00047 0.00501 -0.00752 -0.00086 -0.01307
|
|
200 15G+4 -0.00631 -0.00267 -0.00267 -0.01608 0.00000
|
|
201 15G-4 0.00000 -0.00775 0.00775 -0.00374 -0.00244
|
|
202 4 H 1S -0.00577 -0.00577 0.00577 0.00000 0.00000
|
|
203 2S 0.01439 0.01439 -0.01439 0.00000 0.00000
|
|
204 3S -0.41010 -0.41010 0.41010 0.00000 0.00000
|
|
205 4S 0.89831 0.89831 -0.89831 0.00000 0.00000
|
|
206 5S -0.46287 -0.46287 0.46287 0.00000 0.00000
|
|
207 6PX -0.02710 -0.02710 0.00535 0.00000 0.00519
|
|
208 6PY 0.02710 0.00535 -0.02710 -0.00519 0.00519
|
|
209 6PZ 0.00535 0.02710 -0.02710 0.00519 0.00000
|
|
210 7PX 0.18783 0.18783 -0.04904 0.00000 -0.09800
|
|
211 7PY -0.18783 -0.04904 0.18783 0.09800 -0.09800
|
|
212 7PZ -0.04904 -0.18783 0.18783 -0.09800 0.00000
|
|
213 8PX -0.17122 -0.17122 0.23461 0.00000 1.04894
|
|
214 8PY 0.17122 0.23461 -0.17122 -1.04894 1.04894
|
|
215 8PZ 0.23461 0.17122 -0.17122 1.04894 0.00000
|
|
216 9PX -0.05715 -0.05715 0.72486 0.00000 0.32031
|
|
217 9PY 0.05715 0.72486 -0.05715 -0.32031 0.32031
|
|
218 9PZ 0.72486 0.05715 -0.05715 0.32031 0.00000
|
|
219 10D 0 0.02608 -0.01304 0.01304 0.00178 0.00000
|
|
220 10D+1 -0.01005 -0.06638 0.01005 0.05637 -0.05637
|
|
221 10D-1 0.01005 0.01005 -0.06638 0.00000 -0.05637
|
|
222 10D+2 0.00000 -0.02259 -0.02259 0.00103 -0.00205
|
|
223 10D-2 -0.06638 -0.01005 0.01005 -0.05637 0.00000
|
|
224 11D 0 -0.20920 0.10460 -0.10460 0.06667 0.00000
|
|
225 11D+1 0.08671 0.42834 -0.08671 -0.42098 0.42098
|
|
226 11D-1 -0.08671 -0.08671 0.42834 0.00000 0.42098
|
|
227 11D+2 0.00000 0.18118 0.18118 0.03849 -0.07699
|
|
228 11D-2 0.42834 0.08671 -0.08671 0.42098 0.00000
|
|
229 12D 0 1.10838 -0.55419 0.55419 0.45172 0.00000
|
|
230 12D+1 -0.09502 -0.22830 0.09502 -0.71364 0.71364
|
|
231 12D-1 0.09502 0.09502 -0.22830 0.00000 0.71364
|
|
232 12D+2 0.00000 -0.95988 -0.95988 0.26080 -0.52160
|
|
233 12D-2 -0.22830 -0.09502 0.09502 0.71364 0.00000
|
|
234 13F 0 -0.03637 0.01685 -0.01685 0.03579 0.00000
|
|
235 13F+1 0.03248 -0.01184 0.02227 -0.00360 -0.04922
|
|
236 13F-1 -0.03248 0.02227 -0.01184 -0.00538 -0.04922
|
|
237 13F+2 0.00000 0.02803 0.02803 -0.03454 -0.00455
|
|
238 13F-2 -0.02687 -0.02687 0.02687 0.00000 0.00000
|
|
239 13F+3 0.00384 -0.03049 -0.02876 -0.00279 0.00715
|
|
240 13F-3 0.00384 0.02876 0.03049 0.04945 -0.00715
|
|
241 14F 0 0.41363 -0.19095 0.19095 -0.37351 0.00000
|
|
242 14F+1 -0.40478 0.17091 -0.25330 -0.37025 0.69075
|
|
243 14F-1 0.40478 -0.25330 0.17091 0.23329 0.69075
|
|
244 14F+2 0.00000 -0.36410 -0.36410 0.58441 -0.46834
|
|
245 14F-2 0.28431 0.28431 -0.28431 0.00000 0.00000
|
|
246 14F+3 -0.07200 0.37392 0.32701 -0.28680 0.06259
|
|
247 14F-3 -0.07200 -0.32701 -0.37392 -0.65317 -0.06259
|
|
248 15G 0 -0.00468 0.00291 -0.00291 -0.01359 0.00000
|
|
249 15G+1 -0.00811 0.00284 -0.00639 -0.00794 0.00094
|
|
250 15G-1 0.00811 -0.00639 0.00284 -0.00228 0.00094
|
|
251 15G+2 0.00000 -0.00679 -0.00679 0.01216 -0.02431
|
|
252 15G-2 -0.00804 0.00243 -0.00243 -0.01255 0.00000
|
|
253 15G+3 0.00047 0.00752 0.00501 -0.01042 0.01307
|
|
254 15G-3 0.00047 -0.00501 -0.00752 -0.00086 -0.01307
|
|
255 15G+4 0.00631 -0.00267 0.00267 0.01608 0.00000
|
|
256 15G-4 0.00000 0.00775 0.00775 -0.00374 -0.00244
|
|
257 5 H 1S -0.00577 0.00577 -0.00577 0.00000 0.00000
|
|
258 2S 0.01439 -0.01439 0.01439 0.00000 0.00000
|
|
259 3S -0.41010 0.41010 -0.41010 0.00000 0.00000
|
|
260 4S 0.89831 -0.89831 0.89831 0.00000 0.00000
|
|
261 5S -0.46287 0.46287 -0.46287 0.00000 0.00000
|
|
262 6PX 0.02710 -0.02710 0.00535 0.00000 -0.00519
|
|
263 6PY -0.02710 0.00535 -0.02710 -0.00519 -0.00519
|
|
264 6PZ 0.00535 -0.02710 0.02710 -0.00519 0.00000
|
|
265 7PX -0.18783 0.18783 -0.04904 0.00000 0.09800
|
|
266 7PY 0.18783 -0.04904 0.18783 0.09800 0.09800
|
|
267 7PZ -0.04904 0.18783 -0.18783 0.09800 0.00000
|
|
268 8PX 0.17122 -0.17122 0.23461 0.00000 -1.04894
|
|
269 8PY -0.17122 0.23461 -0.17122 -1.04894 -1.04894
|
|
270 8PZ 0.23461 -0.17122 0.17122 -1.04894 0.00000
|
|
271 9PX 0.05715 -0.05715 0.72486 0.00000 -0.32031
|
|
272 9PY -0.05715 0.72486 -0.05715 -0.32031 -0.32031
|
|
273 9PZ 0.72486 -0.05715 0.05715 -0.32031 0.00000
|
|
274 10D 0 0.02608 0.01304 -0.01304 -0.00178 0.00000
|
|
275 10D+1 0.01005 -0.06638 0.01005 0.05637 0.05637
|
|
276 10D-1 -0.01005 0.01005 -0.06638 0.00000 0.05637
|
|
277 10D+2 0.00000 0.02259 0.02259 -0.00103 -0.00205
|
|
278 10D-2 -0.06638 0.01005 -0.01005 0.05637 0.00000
|
|
279 11D 0 -0.20920 -0.10460 0.10460 -0.06667 0.00000
|
|
280 11D+1 -0.08671 0.42834 -0.08671 -0.42098 -0.42098
|
|
281 11D-1 0.08671 -0.08671 0.42834 0.00000 -0.42098
|
|
282 11D+2 0.00000 -0.18118 -0.18118 -0.03849 -0.07699
|
|
283 11D-2 0.42834 -0.08671 0.08671 -0.42098 0.00000
|
|
284 12D 0 1.10838 0.55419 -0.55419 -0.45172 0.00000
|
|
285 12D+1 0.09502 -0.22830 0.09502 -0.71364 -0.71364
|
|
286 12D-1 -0.09502 0.09502 -0.22830 0.00000 -0.71364
|
|
287 12D+2 0.00000 0.95988 0.95988 -0.26080 -0.52160
|
|
288 12D-2 -0.22830 0.09502 -0.09502 -0.71364 0.00000
|
|
289 13F 0 -0.03637 -0.01685 0.01685 -0.03579 0.00000
|
|
290 13F+1 -0.03248 -0.01184 0.02227 -0.00360 0.04922
|
|
291 13F-1 0.03248 0.02227 -0.01184 -0.00538 0.04922
|
|
292 13F+2 0.00000 -0.02803 -0.02803 0.03454 -0.00455
|
|
293 13F-2 -0.02687 0.02687 -0.02687 0.00000 0.00000
|
|
294 13F+3 -0.00384 -0.03049 -0.02876 -0.00279 -0.00715
|
|
295 13F-3 -0.00384 0.02876 0.03049 0.04945 0.00715
|
|
296 14F 0 0.41363 0.19095 -0.19095 0.37351 0.00000
|
|
297 14F+1 0.40478 0.17091 -0.25330 -0.37025 -0.69075
|
|
298 14F-1 -0.40478 -0.25330 0.17091 0.23329 -0.69075
|
|
299 14F+2 0.00000 0.36410 0.36410 -0.58441 -0.46834
|
|
300 14F-2 0.28431 -0.28431 0.28431 0.00000 0.00000
|
|
301 14F+3 0.07200 0.37392 0.32701 -0.28680 -0.06259
|
|
302 14F-3 0.07200 -0.32701 -0.37392 -0.65317 0.06259
|
|
303 15G 0 -0.00468 -0.00291 0.00291 0.01359 0.00000
|
|
304 15G+1 0.00811 0.00284 -0.00639 -0.00794 -0.00094
|
|
305 15G-1 -0.00811 -0.00639 0.00284 -0.00228 -0.00094
|
|
306 15G+2 0.00000 0.00679 0.00679 -0.01216 -0.02431
|
|
307 15G-2 -0.00804 -0.00243 0.00243 0.01255 0.00000
|
|
308 15G+3 -0.00047 0.00752 0.00501 -0.01042 -0.01307
|
|
309 15G-3 -0.00047 -0.00501 -0.00752 -0.00086 0.01307
|
|
310 15G+4 0.00631 0.00267 -0.00267 -0.01608 0.00000
|
|
311 15G-4 0.00000 -0.00775 -0.00775 0.00374 -0.00244
|
|
136 137 138 139 140
|
|
(T1)--V (E)--V (E)--V (T1)--V (T1)--V
|
|
Eigenvalues -- 5.48947 5.51353 5.51353 5.67718 5.67718
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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 -0.12389 -0.03808 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 0.03808 -0.12389 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 1.34993 0.41490 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 -0.41490 1.34993 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.24013 0.07380 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 -0.07380 0.24013 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 1.52729 0.46941 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 -0.46941 1.52729 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 0.02631 0.00000
|
|
44 16F-1 -0.10737 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.03328
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.02038 0.00000
|
|
48 16F-3 0.08317 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 -0.41971 0.00000
|
|
51 17F-1 1.16673 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 -0.53090
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 -0.32511 0.00000
|
|
55 17F-3 -0.90375 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 2.29229 0.00000
|
|
58 18F-1 0.20075 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 2.89955
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 1.77560 0.00000
|
|
62 18F-3 -0.15550 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 -0.03634 -0.01117 0.00000 0.00000
|
|
64 19G+1 -0.04950 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 -0.07378 0.00000
|
|
66 19G+2 0.00000 -0.01730 0.05629 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.01871 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 -0.02789 0.00000
|
|
70 19G+4 0.00000 0.04300 0.01321 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 -0.07888
|
|
72 20G 0 0.00000 0.17988 0.05529 0.00000 0.00000
|
|
73 20G+1 2.26062 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.54468 0.00000
|
|
75 20G+2 0.00000 0.08565 -0.27867 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 -0.85444 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.20587 0.00000
|
|
79 20G+4 0.00000 -0.21284 -0.06542 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.58229
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 -0.07401 0.00000
|
|
83 21H-1 0.09720 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.11190
|
|
85 21H-2 0.00000 -0.09016 -0.02771 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.03426 0.00000
|
|
87 21H-3 0.04499 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 0.02771 -0.09016 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.07661 0.00000
|
|
91 21H-5 -0.10061 0.00000 0.00000 0.00000 0.00000
|
|
92 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 6PX 0.00519 0.01106 -0.01029 0.00000 -0.03058
|
|
98 6PY 0.00000 0.00338 0.01472 0.03058 0.03058
|
|
99 6PZ -0.00519 -0.01444 -0.00444 -0.03058 0.00000
|
|
100 7PX -0.09800 -0.06957 0.06468 0.00000 0.23060
|
|
101 7PY 0.00000 -0.02123 -0.09258 -0.23060 -0.23060
|
|
102 7PZ 0.09800 0.09080 0.02791 0.23060 0.00000
|
|
103 8PX 1.04894 -0.01144 0.01064 0.00000 -0.85149
|
|
104 8PY 0.00000 -0.00349 -0.01523 0.85149 0.85149
|
|
105 8PZ -1.04894 0.01493 0.00459 -0.85149 0.00000
|
|
106 9PX 0.32031 0.67906 -0.63136 0.00000 -0.06474
|
|
107 9PY 0.00000 0.20724 0.90376 0.06474 0.06474
|
|
108 9PZ -0.32031 -0.88630 -0.27240 -0.06474 0.00000
|
|
109 10D 0 0.00178 0.05697 0.01751 0.04503 0.00000
|
|
110 10D+1 0.00000 0.00480 0.02094 -0.07226 -0.07226
|
|
111 10D-1 -0.05637 0.01573 -0.01463 0.00000 0.07226
|
|
112 10D+2 -0.00103 -0.01751 0.05697 0.02600 0.05200
|
|
113 10D-2 0.05637 -0.02053 -0.00631 0.07226 0.00000
|
|
114 11D 0 0.06667 -0.48306 -0.14847 -0.30132 0.00000
|
|
115 11D+1 0.00000 -0.05149 -0.22455 0.48162 0.48162
|
|
116 11D-1 0.42098 -0.16872 0.15687 0.00000 -0.48162
|
|
117 11D+2 -0.03849 0.14847 -0.48306 -0.17397 -0.34794
|
|
118 11D-2 -0.42098 0.22021 0.06768 -0.48162 0.00000
|
|
119 12D 0 0.45172 0.84867 0.26084 0.31405 0.00000
|
|
120 12D+1 0.00000 0.10072 0.43922 -0.67835 -0.67835
|
|
121 12D-1 0.71364 0.33001 -0.30683 0.00000 0.67835
|
|
122 12D+2 -0.26080 -0.26084 0.84867 0.18132 0.36264
|
|
123 12D-2 -0.71364 -0.43073 -0.13238 0.67835 0.00000
|
|
124 13F 0 -0.03579 0.03785 0.01163 0.00876 0.00000
|
|
125 13F+1 0.00538 0.04925 0.01736 -0.03409 -0.02379
|
|
126 13F-1 -0.00360 0.05050 0.01329 -0.01306 0.02379
|
|
127 13F+2 -0.03454 -0.01719 0.05592 -0.02330 -0.04312
|
|
128 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 13F+3 0.04945 0.00147 0.04755 -0.02641 -0.00735
|
|
130 13F-3 0.00279 -0.02792 0.03852 0.02119 -0.00735
|
|
131 14F 0 0.37351 -0.31503 -0.09682 -0.11618 0.00000
|
|
132 14F+1 -0.23329 -0.40447 -0.13863 0.36346 0.30236
|
|
133 14F-1 -0.37025 -0.41252 -0.11247 0.16007 -0.30236
|
|
134 14F+2 0.58441 0.14008 -0.45576 0.29247 0.45975
|
|
135 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 14F+3 -0.65317 -0.00799 -0.39125 0.28154 0.08725
|
|
137 14F-3 0.28680 0.22635 -0.31922 -0.27095 0.08725
|
|
138 15G 0 -0.01359 0.00078 0.00024 0.00227 0.00000
|
|
139 15G+1 -0.00228 -0.00318 0.00166 -0.00369 -0.00158
|
|
140 15G-1 0.00794 -0.00170 -0.00315 -0.00504 0.00158
|
|
141 15G+2 -0.01216 0.00037 -0.00121 -0.00203 -0.00407
|
|
142 15G-2 0.01255 0.00244 0.00075 -0.00745 0.00000
|
|
143 15G+3 0.00086 0.00181 0.00204 -0.00657 -0.00737
|
|
144 15G-3 -0.01042 -0.00264 0.00067 -0.00190 -0.00737
|
|
145 15G+4 0.01608 -0.00093 -0.00028 -0.00269 0.00000
|
|
146 15G-4 -0.00374 0.00109 -0.00354 -0.00113 -0.00538
|
|
147 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
151 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 6PX 0.00519 -0.01106 0.01029 0.00000 0.03058
|
|
153 6PY 0.00000 -0.00338 -0.01472 0.03058 -0.03058
|
|
154 6PZ 0.00519 -0.01444 -0.00444 0.03058 0.00000
|
|
155 7PX -0.09800 0.06957 -0.06468 0.00000 -0.23060
|
|
156 7PY 0.00000 0.02123 0.09258 -0.23060 0.23060
|
|
157 7PZ -0.09800 0.09080 0.02791 -0.23060 0.00000
|
|
158 8PX 1.04894 0.01144 -0.01064 0.00000 0.85149
|
|
159 8PY 0.00000 0.00349 0.01523 0.85149 -0.85149
|
|
160 8PZ 1.04894 0.01493 0.00459 0.85149 0.00000
|
|
161 9PX 0.32031 -0.67906 0.63136 0.00000 0.06474
|
|
162 9PY 0.00000 -0.20724 -0.90376 0.06474 -0.06474
|
|
163 9PZ 0.32031 -0.88630 -0.27240 0.06474 0.00000
|
|
164 10D 0 -0.00178 0.05697 0.01751 -0.04503 0.00000
|
|
165 10D+1 0.00000 -0.00480 -0.02094 -0.07226 0.07226
|
|
166 10D-1 -0.05637 -0.01573 0.01463 0.00000 -0.07226
|
|
167 10D+2 0.00103 -0.01751 0.05697 -0.02600 0.05200
|
|
168 10D-2 -0.05637 -0.02053 -0.00631 -0.07226 0.00000
|
|
169 11D 0 -0.06667 -0.48306 -0.14847 0.30132 0.00000
|
|
170 11D+1 0.00000 0.05149 0.22455 0.48162 -0.48162
|
|
171 11D-1 0.42098 0.16872 -0.15687 0.00000 0.48162
|
|
172 11D+2 0.03849 0.14847 -0.48306 0.17397 -0.34794
|
|
173 11D-2 0.42098 0.22021 0.06768 0.48162 0.00000
|
|
174 12D 0 -0.45172 0.84867 0.26084 -0.31405 0.00000
|
|
175 12D+1 0.00000 -0.10072 -0.43922 -0.67835 0.67835
|
|
176 12D-1 0.71364 -0.33001 0.30683 0.00000 -0.67835
|
|
177 12D+2 0.26080 -0.26084 0.84867 -0.18132 0.36264
|
|
178 12D-2 0.71364 -0.43073 -0.13238 -0.67835 0.00000
|
|
179 13F 0 0.03579 0.03785 0.01163 -0.00876 0.00000
|
|
180 13F+1 0.00538 -0.04925 -0.01736 -0.03409 0.02379
|
|
181 13F-1 -0.00360 -0.05050 -0.01329 -0.01306 -0.02379
|
|
182 13F+2 0.03454 -0.01719 0.05592 0.02330 -0.04312
|
|
183 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
184 13F+3 0.04945 -0.00147 -0.04755 -0.02641 0.00735
|
|
185 13F-3 0.00279 0.02792 -0.03852 0.02119 0.00735
|
|
186 14F 0 -0.37351 -0.31503 -0.09682 0.11618 0.00000
|
|
187 14F+1 -0.23329 0.40447 0.13863 0.36346 -0.30236
|
|
188 14F-1 -0.37025 0.41252 0.11247 0.16007 0.30236
|
|
189 14F+2 -0.58441 0.14008 -0.45576 -0.29247 0.45975
|
|
190 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
191 14F+3 -0.65317 0.00799 0.39125 0.28154 -0.08725
|
|
192 14F-3 0.28680 -0.22635 0.31922 -0.27095 -0.08725
|
|
193 15G 0 0.01359 0.00078 0.00024 -0.00227 0.00000
|
|
194 15G+1 -0.00228 0.00318 -0.00166 -0.00369 0.00158
|
|
195 15G-1 0.00794 0.00170 0.00315 -0.00504 -0.00158
|
|
196 15G+2 0.01216 0.00037 -0.00121 0.00203 -0.00407
|
|
197 15G-2 -0.01255 0.00244 0.00075 0.00745 0.00000
|
|
198 15G+3 0.00086 -0.00181 -0.00204 -0.00657 0.00737
|
|
199 15G-3 -0.01042 0.00264 -0.00067 -0.00190 0.00737
|
|
200 15G+4 -0.01608 -0.00093 -0.00028 0.00269 0.00000
|
|
201 15G-4 0.00374 0.00109 -0.00354 0.00113 -0.00538
|
|
202 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
203 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
204 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
205 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
206 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
207 6PX -0.00519 0.01106 -0.01029 0.00000 0.03058
|
|
208 6PY 0.00000 -0.00338 -0.01472 -0.03058 0.03058
|
|
209 6PZ -0.00519 0.01444 0.00444 0.03058 0.00000
|
|
210 7PX 0.09800 -0.06957 0.06468 0.00000 -0.23060
|
|
211 7PY 0.00000 0.02123 0.09258 0.23060 -0.23060
|
|
212 7PZ 0.09800 -0.09080 -0.02791 -0.23060 0.00000
|
|
213 8PX -1.04894 -0.01144 0.01064 0.00000 0.85149
|
|
214 8PY 0.00000 0.00349 0.01523 -0.85149 0.85149
|
|
215 8PZ -1.04894 -0.01493 -0.00459 0.85149 0.00000
|
|
216 9PX -0.32031 0.67906 -0.63136 0.00000 0.06474
|
|
217 9PY 0.00000 -0.20724 -0.90376 -0.06474 0.06474
|
|
218 9PZ -0.32031 0.88630 0.27240 0.06474 0.00000
|
|
219 10D 0 -0.00178 0.05697 0.01751 0.04503 0.00000
|
|
220 10D+1 0.00000 -0.00480 -0.02094 0.07226 -0.07226
|
|
221 10D-1 0.05637 0.01573 -0.01463 0.00000 -0.07226
|
|
222 10D+2 0.00103 -0.01751 0.05697 0.02600 -0.05200
|
|
223 10D-2 0.05637 0.02053 0.00631 -0.07226 0.00000
|
|
224 11D 0 -0.06667 -0.48306 -0.14847 -0.30132 0.00000
|
|
225 11D+1 0.00000 0.05149 0.22455 -0.48162 0.48162
|
|
226 11D-1 -0.42098 -0.16872 0.15687 0.00000 0.48162
|
|
227 11D+2 0.03849 0.14847 -0.48306 -0.17397 0.34794
|
|
228 11D-2 -0.42098 -0.22021 -0.06768 0.48162 0.00000
|
|
229 12D 0 -0.45172 0.84867 0.26084 0.31405 0.00000
|
|
230 12D+1 0.00000 -0.10072 -0.43922 0.67835 -0.67835
|
|
231 12D-1 -0.71364 0.33001 -0.30683 0.00000 -0.67835
|
|
232 12D+2 0.26080 -0.26084 0.84867 0.18132 -0.36264
|
|
233 12D-2 -0.71364 0.43073 0.13238 -0.67835 0.00000
|
|
234 13F 0 -0.03579 -0.03785 -0.01163 -0.00876 0.00000
|
|
235 13F+1 -0.00538 0.04925 0.01736 -0.03409 0.02379
|
|
236 13F-1 -0.00360 -0.05050 -0.01329 0.01306 0.02379
|
|
237 13F+2 -0.03454 0.01719 -0.05592 0.02330 -0.04312
|
|
238 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 13F+3 -0.04945 0.00147 0.04755 -0.02641 0.00735
|
|
240 13F-3 0.00279 0.02792 -0.03852 -0.02119 -0.00735
|
|
241 14F 0 0.37351 0.31503 0.09682 0.11618 0.00000
|
|
242 14F+1 0.23329 -0.40447 -0.13863 0.36346 -0.30236
|
|
243 14F-1 -0.37025 0.41252 0.11247 -0.16007 -0.30236
|
|
244 14F+2 0.58441 -0.14008 0.45576 -0.29247 0.45975
|
|
245 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
246 14F+3 0.65317 -0.00799 -0.39125 0.28154 -0.08725
|
|
247 14F-3 0.28680 -0.22635 0.31922 0.27095 0.08725
|
|
248 15G 0 0.01359 0.00078 0.00024 0.00227 0.00000
|
|
249 15G+1 -0.00228 0.00318 -0.00166 0.00369 -0.00158
|
|
250 15G-1 -0.00794 -0.00170 -0.00315 -0.00504 -0.00158
|
|
251 15G+2 0.01216 0.00037 -0.00121 -0.00203 0.00407
|
|
252 15G-2 0.01255 -0.00244 -0.00075 0.00745 0.00000
|
|
253 15G+3 0.00086 -0.00181 -0.00204 0.00657 -0.00737
|
|
254 15G-3 0.01042 -0.00264 0.00067 -0.00190 0.00737
|
|
255 15G+4 -0.01608 -0.00093 -0.00028 -0.00269 0.00000
|
|
256 15G-4 -0.00374 -0.00109 0.00354 0.00113 -0.00538
|
|
257 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
260 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
261 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
262 6PX -0.00519 -0.01106 0.01029 0.00000 -0.03058
|
|
263 6PY 0.00000 0.00338 0.01472 -0.03058 -0.03058
|
|
264 6PZ 0.00519 0.01444 0.00444 -0.03058 0.00000
|
|
265 7PX 0.09800 0.06957 -0.06468 0.00000 0.23060
|
|
266 7PY 0.00000 -0.02123 -0.09258 0.23060 0.23060
|
|
267 7PZ -0.09800 -0.09080 -0.02791 0.23060 0.00000
|
|
268 8PX -1.04894 0.01144 -0.01064 0.00000 -0.85149
|
|
269 8PY 0.00000 -0.00349 -0.01523 -0.85149 -0.85149
|
|
270 8PZ 1.04894 -0.01493 -0.00459 -0.85149 0.00000
|
|
271 9PX -0.32031 -0.67906 0.63136 0.00000 -0.06474
|
|
272 9PY 0.00000 0.20724 0.90376 -0.06474 -0.06474
|
|
273 9PZ 0.32031 0.88630 0.27240 -0.06474 0.00000
|
|
274 10D 0 0.00178 0.05697 0.01751 -0.04503 0.00000
|
|
275 10D+1 0.00000 0.00480 0.02094 0.07226 0.07226
|
|
276 10D-1 0.05637 -0.01573 0.01463 0.00000 0.07226
|
|
277 10D+2 -0.00103 -0.01751 0.05697 -0.02600 -0.05200
|
|
278 10D-2 -0.05637 0.02053 0.00631 0.07226 0.00000
|
|
279 11D 0 0.06667 -0.48306 -0.14847 0.30132 0.00000
|
|
280 11D+1 0.00000 -0.05149 -0.22455 -0.48162 -0.48162
|
|
281 11D-1 -0.42098 0.16872 -0.15687 0.00000 -0.48162
|
|
282 11D+2 -0.03849 0.14847 -0.48306 0.17397 0.34794
|
|
283 11D-2 0.42098 -0.22021 -0.06768 -0.48162 0.00000
|
|
284 12D 0 0.45172 0.84867 0.26084 -0.31405 0.00000
|
|
285 12D+1 0.00000 0.10072 0.43922 0.67835 0.67835
|
|
286 12D-1 -0.71364 -0.33001 0.30683 0.00000 0.67835
|
|
287 12D+2 -0.26080 -0.26084 0.84867 -0.18132 -0.36264
|
|
288 12D-2 0.71364 0.43073 0.13238 0.67835 0.00000
|
|
289 13F 0 0.03579 -0.03785 -0.01163 0.00876 0.00000
|
|
290 13F+1 -0.00538 -0.04925 -0.01736 -0.03409 -0.02379
|
|
291 13F-1 -0.00360 0.05050 0.01329 0.01306 -0.02379
|
|
292 13F+2 0.03454 0.01719 -0.05592 -0.02330 -0.04312
|
|
293 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
294 13F+3 -0.04945 -0.00147 -0.04755 -0.02641 -0.00735
|
|
295 13F-3 0.00279 -0.02792 0.03852 -0.02119 0.00735
|
|
296 14F 0 -0.37351 0.31503 0.09682 -0.11618 0.00000
|
|
297 14F+1 0.23329 0.40447 0.13863 0.36346 0.30236
|
|
298 14F-1 -0.37025 -0.41252 -0.11247 -0.16007 0.30236
|
|
299 14F+2 -0.58441 -0.14008 0.45576 0.29247 0.45975
|
|
300 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
301 14F+3 0.65317 0.00799 0.39125 0.28154 0.08725
|
|
302 14F-3 0.28680 0.22635 -0.31922 0.27095 -0.08725
|
|
303 15G 0 -0.01359 0.00078 0.00024 -0.00227 0.00000
|
|
304 15G+1 -0.00228 -0.00318 0.00166 0.00369 0.00158
|
|
305 15G-1 -0.00794 0.00170 0.00315 -0.00504 0.00158
|
|
306 15G+2 -0.01216 0.00037 -0.00121 0.00203 0.00407
|
|
307 15G-2 -0.01255 -0.00244 -0.00075 -0.00745 0.00000
|
|
308 15G+3 0.00086 0.00181 0.00204 0.00657 0.00737
|
|
309 15G-3 0.01042 0.00264 -0.00067 -0.00190 -0.00737
|
|
310 15G+4 0.01608 -0.00093 -0.00028 0.00269 0.00000
|
|
311 15G-4 0.00374 -0.00109 0.00354 -0.00113 -0.00538
|
|
141 142 143 144 145
|
|
(T1)--V (T2)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 5.67718 5.75963 5.75963 5.75963 6.02143
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 -0.16120 0.00000
|
|
8 7PY 0.00000 0.00000 -0.16120 0.00000 -0.02026
|
|
9 7PZ 0.00000 -0.16120 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 -3.90501 0.00000
|
|
11 8PY 0.00000 0.00000 -3.90501 0.00000 -0.66524
|
|
12 8PZ 0.00000 -3.90501 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 25.80433 0.00000
|
|
14 9PY 0.00000 0.00000 25.80433 0.00000 11.71566
|
|
15 9PZ 0.00000 25.80433 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 13.86382 0.00000
|
|
17 10PY 0.00000 0.00000 13.86382 0.00000 2.88327
|
|
18 10PZ 0.00000 13.86382 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 -0.12184 0.00000
|
|
20 11PY 0.00000 0.00000 -0.12184 0.00000 0.01382
|
|
21 11PZ 0.00000 -0.12184 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 0.06310 0.00000 -0.03689
|
|
24 12D-1 0.00000 0.00000 0.00000 0.06310 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.06310 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 -1.46082 0.00000 -0.04302
|
|
29 13D-1 0.00000 0.00000 0.00000 -1.46082 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 -1.46082 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 18.51161 0.00000 3.11368
|
|
34 14D-1 0.00000 0.00000 0.00000 18.51161 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 18.51161 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 4.36499 0.00000 1.44473
|
|
39 15D-1 0.00000 0.00000 0.00000 4.36499 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 4.36499 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.20754 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 -0.12709 0.00000
|
|
44 16F-1 0.02631 0.00000 -0.12709 0.00000 -0.03852
|
|
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 0.16408 0.00000
|
|
48 16F-3 -0.02038 0.00000 -0.16408 0.00000 -0.04973
|
|
49 17F 0 0.00000 -2.56465 0.00000 0.00000 0.00000
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|
|
293 13F-2 0.00000 -0.05008 0.05008 -0.05008 -0.00968
|
|
294 13F+3 0.02119 -0.00796 0.05692 -0.03686 0.01269
|
|
295 13F-3 0.02641 -0.00796 0.03686 -0.05692 -0.04769
|
|
296 14F 0 0.11618 0.47712 -0.13233 0.13233 -0.22861
|
|
297 14F+1 -0.16007 -0.22304 -0.06097 -0.29217 0.14564
|
|
298 14F-1 0.36346 0.22304 -0.29217 -0.06097 0.51201
|
|
299 14F+2 0.29247 0.00000 -0.17962 -0.17962 0.00714
|
|
300 14F-2 0.00000 0.15367 -0.15367 0.15367 0.30048
|
|
301 14F+3 -0.27095 -0.00538 -0.21461 0.37719 -0.17636
|
|
302 14F-3 -0.28154 -0.00538 -0.37719 0.21461 0.66100
|
|
303 15G 0 0.00227 -0.00060 0.00355 -0.00355 0.00051
|
|
304 15G+1 -0.00504 0.01043 0.00138 -0.00095 0.00015
|
|
305 15G-1 0.00369 -0.01043 -0.00095 0.00138 -0.00045
|
|
306 15G+2 0.00203 0.00000 -0.00264 -0.00264 0.00096
|
|
307 15G-2 0.00745 -0.00389 -0.01340 0.01340 0.00434
|
|
308 15G+3 0.00190 0.01038 0.00364 0.01468 0.00041
|
|
309 15G-3 -0.00657 0.01038 -0.01468 -0.00364 0.00447
|
|
310 15G+4 -0.00269 -0.00450 0.00101 -0.00101 0.00116
|
|
311 15G-4 -0.00113 0.00000 -0.00608 -0.00608 0.00116
|
|
146 147 148 149 150
|
|
(T2)--V (T2)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 6.02143 6.02143 6.03813 6.08025 6.08025
|
|
1 1 C 1S 0.00000 0.00000 -0.09038 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.48443 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 1.69561 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -12.82914 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 16.30141 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 -3.54370 0.00000 0.00000
|
|
7 7PX 0.00000 -0.02026 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ -0.02026 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 -0.66524 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ -0.66524 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 11.71566 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 11.71566 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 2.88327 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 2.88327 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.01382 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.01382 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 -0.00469 -0.00042
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 -0.03689 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00042 -0.00469
|
|
26 12D-2 -0.03689 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 -1.04760 -0.09375
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 -0.04302 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.09375 -1.04760
|
|
31 13D-2 -0.04302 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 5.21476 0.46667
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 3.11368 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 -0.46667 5.21476
|
|
36 14D-2 3.11368 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 3.07971 0.27560
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 1.44473 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 -0.27560 3.07971
|
|
41 15D-2 1.44473 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.06291 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 -0.03852 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 -0.28250 0.00000 0.00000
|
|
47 16F+3 0.00000 0.04973 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 -1.77398 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 1.08634 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 1.60592 0.00000 0.00000
|
|
54 17F+3 0.00000 -1.40245 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 -2.59543 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 1.58937 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 3.10388 0.00000 0.00000
|
|
61 18F+3 0.00000 -2.05186 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 -0.09178 0.00906 0.00081
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 -0.00883 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00126 -0.01403
|
|
67 19G-2 0.02497 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 0.02336 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 -0.07757 -0.01072 -0.00096
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 -0.02217 -0.80027 -0.07162
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 -0.50655 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 -0.11095 1.23978
|
|
76 20G-2 1.43275 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 1.34021 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 -0.01874 0.94690 0.08474
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 -0.08766 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00468 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 0.15726 0.01407
|
|
86 21H+3 0.00000 0.11127 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.08226 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 -0.01407 0.15726
|
|
90 21H+5 0.00000 -0.04524 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 2 H 1S 0.01053 0.01053 0.00888 0.00000 0.00000
|
|
93 2S -0.27071 -0.27071 0.04927 0.00000 0.00000
|
|
94 3S -5.53808 -5.53808 -6.21679 0.00000 0.00000
|
|
95 4S -2.18974 -2.18974 2.17342 0.00000 0.00000
|
|
96 5S 0.09409 0.09409 0.13953 0.00000 0.00000
|
|
97 6PX 0.01851 0.00510 -0.04507 0.04243 -0.06033
|
|
98 6PY 0.01851 0.01851 -0.04507 0.03104 0.06691
|
|
99 6PZ 0.00510 0.01851 -0.04507 -0.07346 -0.00657
|
|
100 7PX -0.21443 -0.08135 0.33784 -0.35556 0.50566
|
|
101 7PY -0.21443 -0.21443 0.33784 -0.26013 -0.56076
|
|
102 7PZ -0.08135 -0.21443 0.33784 0.61569 0.05510
|
|
103 8PX 2.01054 1.33299 0.68566 0.96863 -1.37752
|
|
104 8PY 2.01054 2.01054 0.68566 0.70865 1.52762
|
|
105 8PZ 1.33299 2.01054 0.68566 -1.67729 -0.15010
|
|
106 9PX 0.60883 0.82484 -0.77032 0.81108 -1.15347
|
|
107 9PY 0.60883 0.60883 -0.77032 0.59339 1.27915
|
|
108 9PZ 0.82484 0.60883 -0.77032 -1.40447 -0.12569
|
|
109 10D 0 -0.04404 0.02202 0.00000 -0.01673 -0.00150
|
|
110 10D+1 0.02808 0.02808 0.05459 0.02585 0.05573
|
|
111 10D-1 0.02808 -0.00580 0.05459 0.03534 -0.05026
|
|
112 10D+2 0.00000 -0.03814 0.00000 0.00150 -0.01673
|
|
113 10D-2 -0.00580 0.02808 0.05459 -0.06119 -0.00548
|
|
114 11D 0 0.36000 -0.18000 0.00000 0.16773 0.01501
|
|
115 11D+1 -0.24273 -0.24273 -0.60405 -0.17712 -0.38181
|
|
116 11D-1 -0.24273 -0.07733 -0.60405 -0.24210 0.34429
|
|
117 11D+2 0.00000 0.31177 0.00000 -0.01501 0.16773
|
|
118 11D-2 -0.07733 -0.24273 -0.60405 0.41921 0.03752
|
|
119 12D 0 0.78149 -0.39075 0.00000 1.11112 0.09943
|
|
120 12D+1 -0.71760 -0.71760 1.03598 0.35416 0.76345
|
|
121 12D-1 -0.71760 -0.23274 1.03598 0.48409 -0.68844
|
|
122 12D+2 0.00000 0.67679 0.00000 -0.09943 1.11112
|
|
123 12D-2 -0.23274 -0.71760 1.03598 -0.83825 -0.07501
|
|
124 13F 0 0.06033 -0.02698 -0.00851 0.00205 0.00018
|
|
125 13F+1 0.00537 -0.03694 0.00521 -0.02116 -0.01642
|
|
126 13F-1 0.00537 0.02767 0.00521 -0.02374 0.01240
|
|
127 13F+2 0.00000 -0.01411 0.00000 0.00302 -0.03370
|
|
128 13F-2 -0.00968 -0.00968 0.05114 0.00000 0.00000
|
|
129 13F+3 -0.02997 0.04769 -0.00673 -0.01789 -0.01059
|
|
130 13F-3 0.02997 0.01269 0.00673 0.01948 -0.00725
|
|
131 14F 0 -0.83610 0.22861 0.08915 -0.25468 -0.02279
|
|
132 14F+1 -0.13435 0.51201 -0.05459 -0.13850 0.09403
|
|
133 14F-1 -0.13435 -0.14564 -0.05459 -0.11961 -0.11713
|
|
134 14F+2 0.00000 0.00714 0.00000 0.00668 -0.07460
|
|
135 14F-2 0.30048 0.30048 -0.56692 0.00000 0.00000
|
|
136 14F+3 0.18510 -0.66100 0.07048 0.07876 -0.19174
|
|
137 14F-3 -0.18510 -0.17636 -0.07048 -0.04346 -0.20268
|
|
138 15G 0 0.00158 0.00051 -0.01210 -0.00764 -0.00068
|
|
139 15G+1 0.00262 0.00045 -0.00425 0.01416 -0.00219
|
|
140 15G-1 0.00262 0.00015 -0.00425 0.01354 0.00467
|
|
141 15G+2 0.00000 -0.00096 0.00000 -0.00106 0.01184
|
|
142 15G-2 -0.00043 -0.00434 0.01202 0.01119 0.00100
|
|
143 15G+3 0.00364 0.00447 -0.01124 -0.00029 0.01173
|
|
144 15G-3 -0.00364 -0.00041 0.01124 -0.00179 0.01159
|
|
145 15G+4 -0.00012 0.00116 -0.01023 0.00904 0.00081
|
|
146 15G-4 0.00000 0.00116 0.00000 -0.00131 0.01465
|
|
147 3 H 1S 0.01053 -0.01053 0.00888 0.00000 0.00000
|
|
148 2S -0.27071 0.27071 0.04927 0.00000 0.00000
|
|
149 3S -5.53808 5.53808 -6.21679 0.00000 0.00000
|
|
150 4S -2.18974 2.18974 2.17342 0.00000 0.00000
|
|
151 5S 0.09409 -0.09409 0.13953 0.00000 0.00000
|
|
152 6PX -0.01851 0.00510 0.04507 -0.04243 0.06033
|
|
153 6PY -0.01851 0.01851 0.04507 -0.03104 -0.06691
|
|
154 6PZ 0.00510 -0.01851 -0.04507 -0.07346 -0.00657
|
|
155 7PX 0.21443 -0.08135 -0.33784 0.35556 -0.50566
|
|
156 7PY 0.21443 -0.21443 -0.33784 0.26013 0.56076
|
|
157 7PZ -0.08135 0.21443 0.33784 0.61569 0.05510
|
|
158 8PX -2.01054 1.33299 -0.68566 -0.96863 1.37752
|
|
159 8PY -2.01054 2.01054 -0.68566 -0.70865 -1.52762
|
|
160 8PZ 1.33299 -2.01054 0.68566 -1.67729 -0.15010
|
|
161 9PX -0.60883 0.82484 0.77032 -0.81108 1.15347
|
|
162 9PY -0.60883 0.60883 0.77032 -0.59339 -1.27915
|
|
163 9PZ 0.82484 -0.60883 -0.77032 -1.40447 -0.12569
|
|
164 10D 0 -0.04404 -0.02202 0.00000 -0.01673 -0.00150
|
|
165 10D+1 -0.02808 0.02808 -0.05459 -0.02585 -0.05573
|
|
166 10D-1 -0.02808 -0.00580 -0.05459 -0.03534 0.05026
|
|
167 10D+2 0.00000 0.03814 0.00000 0.00150 -0.01673
|
|
168 10D-2 -0.00580 -0.02808 0.05459 -0.06119 -0.00548
|
|
169 11D 0 0.36000 0.18000 0.00000 0.16773 0.01501
|
|
170 11D+1 0.24273 -0.24273 0.60405 0.17712 0.38181
|
|
171 11D-1 0.24273 -0.07733 0.60405 0.24210 -0.34429
|
|
172 11D+2 0.00000 -0.31177 0.00000 -0.01501 0.16773
|
|
173 11D-2 -0.07733 0.24273 -0.60405 0.41921 0.03752
|
|
174 12D 0 0.78149 0.39075 0.00000 1.11112 0.09943
|
|
175 12D+1 0.71760 -0.71760 -1.03598 -0.35416 -0.76345
|
|
176 12D-1 0.71760 -0.23274 -1.03598 -0.48409 0.68844
|
|
177 12D+2 0.00000 -0.67679 0.00000 -0.09943 1.11112
|
|
178 12D-2 -0.23274 0.71760 1.03598 -0.83825 -0.07501
|
|
179 13F 0 0.06033 0.02698 -0.00851 0.00205 0.00018
|
|
180 13F+1 -0.00537 -0.03694 -0.00521 0.02116 0.01642
|
|
181 13F-1 -0.00537 0.02767 -0.00521 0.02374 -0.01240
|
|
182 13F+2 0.00000 0.01411 0.00000 0.00302 -0.03370
|
|
183 13F-2 -0.00968 0.00968 0.05114 0.00000 0.00000
|
|
184 13F+3 0.02997 0.04769 0.00673 0.01789 0.01059
|
|
185 13F-3 -0.02997 0.01269 -0.00673 -0.01948 0.00725
|
|
186 14F 0 -0.83610 -0.22861 0.08915 -0.25468 -0.02279
|
|
187 14F+1 0.13435 0.51201 0.05459 0.13850 -0.09403
|
|
188 14F-1 0.13435 -0.14564 0.05459 0.11961 0.11713
|
|
189 14F+2 0.00000 -0.00714 0.00000 0.00668 -0.07460
|
|
190 14F-2 0.30048 -0.30048 -0.56692 0.00000 0.00000
|
|
191 14F+3 -0.18510 -0.66100 -0.07048 -0.07876 0.19174
|
|
192 14F-3 0.18510 -0.17636 0.07048 0.04346 0.20268
|
|
193 15G 0 0.00158 -0.00051 -0.01210 -0.00764 -0.00068
|
|
194 15G+1 -0.00262 0.00045 0.00425 -0.01416 0.00219
|
|
195 15G-1 -0.00262 0.00015 0.00425 -0.01354 -0.00467
|
|
196 15G+2 0.00000 0.00096 0.00000 -0.00106 0.01184
|
|
197 15G-2 -0.00043 0.00434 0.01202 0.01119 0.00100
|
|
198 15G+3 -0.00364 0.00447 0.01124 0.00029 -0.01173
|
|
199 15G-3 0.00364 -0.00041 -0.01124 0.00179 -0.01159
|
|
200 15G+4 -0.00012 -0.00116 -0.01023 0.00904 0.00081
|
|
201 15G-4 0.00000 -0.00116 0.00000 -0.00131 0.01465
|
|
202 4 H 1S -0.01053 0.01053 0.00888 0.00000 0.00000
|
|
203 2S 0.27071 -0.27071 0.04927 0.00000 0.00000
|
|
204 3S 5.53808 -5.53808 -6.21679 0.00000 0.00000
|
|
205 4S 2.18974 -2.18974 2.17342 0.00000 0.00000
|
|
206 5S -0.09409 0.09409 0.13953 0.00000 0.00000
|
|
207 6PX -0.01851 0.00510 -0.04507 0.04243 -0.06033
|
|
208 6PY 0.01851 -0.01851 0.04507 -0.03104 -0.06691
|
|
209 6PZ 0.00510 -0.01851 0.04507 0.07346 0.00657
|
|
210 7PX 0.21443 -0.08135 0.33784 -0.35556 0.50566
|
|
211 7PY -0.21443 0.21443 -0.33784 0.26013 0.56076
|
|
212 7PZ -0.08135 0.21443 -0.33784 -0.61569 -0.05510
|
|
213 8PX -2.01054 1.33299 0.68566 0.96863 -1.37752
|
|
214 8PY 2.01054 -2.01054 -0.68566 -0.70865 -1.52762
|
|
215 8PZ 1.33299 -2.01054 -0.68566 1.67729 0.15010
|
|
216 9PX -0.60883 0.82484 -0.77032 0.81108 -1.15347
|
|
217 9PY 0.60883 -0.60883 0.77032 -0.59339 -1.27915
|
|
218 9PZ 0.82484 -0.60883 0.77032 1.40447 0.12569
|
|
219 10D 0 0.04404 0.02202 0.00000 -0.01673 -0.00150
|
|
220 10D+1 0.02808 -0.02808 -0.05459 -0.02585 -0.05573
|
|
221 10D-1 -0.02808 -0.00580 0.05459 0.03534 -0.05026
|
|
222 10D+2 0.00000 -0.03814 0.00000 0.00150 -0.01673
|
|
223 10D-2 -0.00580 -0.02808 -0.05459 0.06119 0.00548
|
|
224 11D 0 -0.36000 -0.18000 0.00000 0.16773 0.01501
|
|
225 11D+1 -0.24273 0.24273 0.60405 0.17712 0.38181
|
|
226 11D-1 0.24273 -0.07733 -0.60405 -0.24210 0.34429
|
|
227 11D+2 0.00000 0.31177 0.00000 -0.01501 0.16773
|
|
228 11D-2 -0.07733 0.24273 0.60405 -0.41921 -0.03752
|
|
229 12D 0 -0.78149 -0.39075 0.00000 1.11112 0.09943
|
|
230 12D+1 -0.71760 0.71760 -1.03598 -0.35416 -0.76345
|
|
231 12D-1 0.71760 -0.23274 1.03598 0.48409 -0.68844
|
|
232 12D+2 0.00000 0.67679 0.00000 -0.09943 1.11112
|
|
233 12D-2 -0.23274 0.71760 -1.03598 0.83825 0.07501
|
|
234 13F 0 0.06033 0.02698 0.00851 -0.00205 -0.00018
|
|
235 13F+1 -0.00537 -0.03694 0.00521 -0.02116 -0.01642
|
|
236 13F-1 0.00537 -0.02767 -0.00521 0.02374 -0.01240
|
|
237 13F+2 0.00000 0.01411 0.00000 -0.00302 0.03370
|
|
238 13F-2 0.00968 -0.00968 0.05114 0.00000 0.00000
|
|
239 13F+3 0.02997 0.04769 -0.00673 -0.01789 -0.01059
|
|
240 13F-3 0.02997 -0.01269 -0.00673 -0.01948 0.00725
|
|
241 14F 0 -0.83610 -0.22861 -0.08915 0.25468 0.02279
|
|
242 14F+1 0.13435 0.51201 -0.05459 -0.13850 0.09403
|
|
243 14F-1 -0.13435 0.14564 0.05459 0.11961 0.11713
|
|
244 14F+2 0.00000 -0.00714 0.00000 -0.00668 0.07460
|
|
245 14F-2 -0.30048 0.30048 -0.56692 0.00000 0.00000
|
|
246 14F+3 -0.18510 -0.66100 0.07048 0.07876 -0.19174
|
|
247 14F-3 -0.18510 0.17636 0.07048 0.04346 0.20268
|
|
248 15G 0 -0.00158 0.00051 -0.01210 -0.00764 -0.00068
|
|
249 15G+1 0.00262 -0.00045 0.00425 -0.01416 0.00219
|
|
250 15G-1 -0.00262 0.00015 -0.00425 0.01354 0.00467
|
|
251 15G+2 0.00000 -0.00096 0.00000 -0.00106 0.01184
|
|
252 15G-2 -0.00043 0.00434 -0.01202 -0.01119 -0.00100
|
|
253 15G+3 0.00364 -0.00447 0.01124 0.00029 -0.01173
|
|
254 15G-3 0.00364 -0.00041 0.01124 -0.00179 0.01159
|
|
255 15G+4 0.00012 0.00116 -0.01023 0.00904 0.00081
|
|
256 15G-4 0.00000 -0.00116 0.00000 0.00131 -0.01465
|
|
257 5 H 1S -0.01053 -0.01053 0.00888 0.00000 0.00000
|
|
258 2S 0.27071 0.27071 0.04927 0.00000 0.00000
|
|
259 3S 5.53808 5.53808 -6.21679 0.00000 0.00000
|
|
260 4S 2.18974 2.18974 2.17342 0.00000 0.00000
|
|
261 5S -0.09409 -0.09409 0.13953 0.00000 0.00000
|
|
262 6PX 0.01851 0.00510 0.04507 -0.04243 0.06033
|
|
263 6PY -0.01851 -0.01851 -0.04507 0.03104 0.06691
|
|
264 6PZ 0.00510 0.01851 0.04507 0.07346 0.00657
|
|
265 7PX -0.21443 -0.08135 -0.33784 0.35556 -0.50566
|
|
266 7PY 0.21443 0.21443 0.33784 -0.26013 -0.56076
|
|
267 7PZ -0.08135 -0.21443 -0.33784 -0.61569 -0.05510
|
|
268 8PX 2.01054 1.33299 -0.68566 -0.96863 1.37752
|
|
269 8PY -2.01054 -2.01054 0.68566 0.70865 1.52762
|
|
270 8PZ 1.33299 2.01054 -0.68566 1.67729 0.15010
|
|
271 9PX 0.60883 0.82484 0.77032 -0.81108 1.15347
|
|
272 9PY -0.60883 -0.60883 -0.77032 0.59339 1.27915
|
|
273 9PZ 0.82484 0.60883 0.77032 1.40447 0.12569
|
|
274 10D 0 0.04404 -0.02202 0.00000 -0.01673 -0.00150
|
|
275 10D+1 -0.02808 -0.02808 0.05459 0.02585 0.05573
|
|
276 10D-1 0.02808 -0.00580 -0.05459 -0.03534 0.05026
|
|
277 10D+2 0.00000 0.03814 0.00000 0.00150 -0.01673
|
|
278 10D-2 -0.00580 0.02808 -0.05459 0.06119 0.00548
|
|
279 11D 0 -0.36000 0.18000 0.00000 0.16773 0.01501
|
|
280 11D+1 0.24273 0.24273 -0.60405 -0.17712 -0.38181
|
|
281 11D-1 -0.24273 -0.07733 0.60405 0.24210 -0.34429
|
|
282 11D+2 0.00000 -0.31177 0.00000 -0.01501 0.16773
|
|
283 11D-2 -0.07733 -0.24273 0.60405 -0.41921 -0.03752
|
|
284 12D 0 -0.78149 0.39075 0.00000 1.11112 0.09943
|
|
285 12D+1 0.71760 0.71760 1.03598 0.35416 0.76345
|
|
286 12D-1 -0.71760 -0.23274 -1.03598 -0.48409 0.68844
|
|
287 12D+2 0.00000 -0.67679 0.00000 -0.09943 1.11112
|
|
288 12D-2 -0.23274 -0.71760 -1.03598 0.83825 0.07501
|
|
289 13F 0 0.06033 -0.02698 0.00851 -0.00205 -0.00018
|
|
290 13F+1 0.00537 -0.03694 -0.00521 0.02116 0.01642
|
|
291 13F-1 -0.00537 -0.02767 0.00521 -0.02374 0.01240
|
|
292 13F+2 0.00000 -0.01411 0.00000 -0.00302 0.03370
|
|
293 13F-2 0.00968 0.00968 0.05114 0.00000 0.00000
|
|
294 13F+3 -0.02997 0.04769 0.00673 0.01789 0.01059
|
|
295 13F-3 -0.02997 -0.01269 0.00673 0.01948 -0.00725
|
|
296 14F 0 -0.83610 0.22861 -0.08915 0.25468 0.02279
|
|
297 14F+1 -0.13435 0.51201 0.05459 0.13850 -0.09403
|
|
298 14F-1 0.13435 0.14564 -0.05459 -0.11961 -0.11713
|
|
299 14F+2 0.00000 0.00714 0.00000 -0.00668 0.07460
|
|
300 14F-2 -0.30048 -0.30048 -0.56692 0.00000 0.00000
|
|
301 14F+3 0.18510 -0.66100 -0.07048 -0.07876 0.19174
|
|
302 14F-3 0.18510 0.17636 -0.07048 -0.04346 -0.20268
|
|
303 15G 0 -0.00158 -0.00051 -0.01210 -0.00764 -0.00068
|
|
304 15G+1 -0.00262 -0.00045 -0.00425 0.01416 -0.00219
|
|
305 15G-1 0.00262 0.00015 0.00425 -0.01354 -0.00467
|
|
306 15G+2 0.00000 0.00096 0.00000 -0.00106 0.01184
|
|
307 15G-2 -0.00043 -0.00434 -0.01202 -0.01119 -0.00100
|
|
308 15G+3 -0.00364 -0.00447 -0.01124 -0.00029 0.01173
|
|
309 15G-3 -0.00364 -0.00041 -0.01124 0.00179 -0.01159
|
|
310 15G+4 0.00012 -0.00116 -0.01023 0.00904 0.00081
|
|
311 15G-4 0.00000 0.00116 0.00000 0.00131 -0.01465
|
|
151 152 153 154 155
|
|
(T2)--V (T2)--V (T2)--V (A1)--V (E)--V
|
|
Eigenvalues -- 6.26396 6.26396 6.26396 6.41756 6.89850
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.09261 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.01434 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 2.48761 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -22.24440 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 31.24285 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.58577 0.00000
|
|
7 7PX 0.00000 0.00000 0.02782 0.00000 0.00000
|
|
8 7PY 0.02782 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.02782 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 -2.79445 0.00000 0.00000
|
|
11 8PY -2.79445 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 -2.79445 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 14.63009 0.00000 0.00000
|
|
14 9PY 14.63009 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 14.63009 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 5.52395 0.00000 0.00000
|
|
17 10PY 5.52395 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 5.52395 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.31846 0.00000 0.00000
|
|
20 11PY 0.31846 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.31846 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00320
|
|
23 12D+1 -0.02031 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 -0.02031 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
26 12D-2 0.00000 -0.02031 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.63648
|
|
28 13D+1 -0.43341 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 -0.43341 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00890
|
|
31 13D-2 0.00000 -0.43341 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 4.47417
|
|
33 14D+1 7.84550 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 7.84550 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.06256
|
|
36 14D-2 0.00000 7.84550 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 -0.50232
|
|
38 15D+1 2.57711 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 2.57711 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 -0.00702
|
|
41 15D-2 0.00000 2.57711 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.07519 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 -0.04605 0.00000 0.00000
|
|
44 16F-1 -0.04605 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 -0.13844 0.00000
|
|
47 16F+3 0.00000 0.00000 0.05945 0.00000 0.00000
|
|
48 16F-3 -0.05945 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 -1.00145 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.61326 0.00000 0.00000
|
|
51 17F-1 0.61326 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 0.14360 0.00000
|
|
54 17F+3 0.00000 0.00000 -0.79171 0.00000 0.00000
|
|
55 17F-3 0.79171 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 -2.12345 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 1.30035 0.00000 0.00000
|
|
58 18F-1 1.30035 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 3.67017 0.00000
|
|
61 18F+3 0.00000 0.00000 -1.67874 0.00000 0.00000
|
|
62 18F-3 1.67874 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 -0.00157 0.09554
|
|
64 19G+1 0.04175 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.04175 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 -0.00207
|
|
67 19G-2 0.00000 -0.11809 0.00000 0.00000 0.00000
|
|
68 19G+3 0.11046 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 -0.11046 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 -0.00133 -0.11305
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.58041 -2.48397
|
|
73 20G+1 -0.75559 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 -0.75559 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.05381
|
|
76 20G-2 0.00000 2.13713 0.00000 0.00000 0.00000
|
|
77 20G+3 -1.99910 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 1.99910 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.49054 2.93908
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 -0.00320 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 -0.05018 0.00000 0.00000
|
|
83 21H-1 -0.05018 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 0.23159
|
|
86 21H+3 0.00000 0.00000 -0.06586 0.00000 0.00000
|
|
87 21H-3 0.06586 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 -0.08489 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00324
|
|
90 21H+5 0.00000 0.00000 -0.01902 0.00000 0.00000
|
|
91 21H-5 -0.01902 0.00000 0.00000 0.00000 0.00000
|
|
92 2 H 1S 0.00870 0.00870 0.00870 0.02209 0.00000
|
|
93 2S -0.52408 -0.52408 -0.52408 0.60039 0.00000
|
|
94 3S -7.88430 -7.88430 -7.88430 -6.78509 0.00000
|
|
95 4S -3.50835 -3.50835 -3.50835 -1.19466 0.00000
|
|
96 5S -0.08750 -0.08750 -0.08750 0.09902 0.00000
|
|
97 6PX -0.06418 -0.06418 0.05430 0.01028 0.00053
|
|
98 6PY 0.05430 -0.06418 -0.06418 0.01028 0.00056
|
|
99 6PZ -0.06418 0.05430 -0.06418 0.01028 -0.00109
|
|
100 7PX 0.48944 0.48944 -0.43853 -0.05623 -0.03106
|
|
101 7PY -0.43853 0.48944 0.48944 -0.05623 -0.03260
|
|
102 7PZ 0.48944 -0.43853 0.48944 -0.05623 0.06366
|
|
103 8PX 1.92860 1.92860 2.10396 0.51520 0.92597
|
|
104 8PY 2.10396 1.92860 1.92860 0.51520 0.97193
|
|
105 8PZ 1.92860 2.10396 1.92860 0.51520 -1.89790
|
|
106 9PX 0.82725 0.82725 1.24044 0.02426 -0.00293
|
|
107 9PY 1.24044 0.82725 0.82725 0.02426 -0.00308
|
|
108 9PZ 0.82725 1.24044 0.82725 0.02426 0.00601
|
|
109 10D 0 0.03462 -0.06923 0.03462 0.00000 -0.16589
|
|
110 10D+1 0.05885 -0.01225 -0.01225 -0.03425 0.00877
|
|
111 10D-1 -0.01225 -0.01225 0.05885 -0.03425 0.00835
|
|
112 10D+2 0.05996 0.00000 -0.05996 0.00000 -0.00232
|
|
113 10D-2 -0.01225 0.05885 -0.01225 -0.03425 -0.01712
|
|
114 11D 0 -0.30640 0.61279 -0.30640 0.00000 1.42599
|
|
115 11D+1 -0.68803 -0.06316 -0.06316 0.19043 -0.04459
|
|
116 11D-1 -0.06316 -0.06316 -0.68803 0.19043 -0.04248
|
|
117 11D+2 -0.53070 0.00000 0.53070 0.00000 0.01994
|
|
118 11D-2 -0.06316 -0.68803 -0.06316 0.19043 0.08707
|
|
119 12D 0 0.10352 -0.20704 0.10352 0.00000 0.99748
|
|
120 12D+1 0.08380 -0.49961 -0.49961 0.92113 0.00875
|
|
121 12D-1 -0.49961 -0.49961 0.08380 0.92113 0.00833
|
|
122 12D+2 0.17930 0.00000 -0.17930 0.00000 0.01395
|
|
123 12D-2 -0.49961 0.08380 -0.49961 0.92113 -0.01708
|
|
124 13F 0 -0.00413 -0.00335 -0.00413 -0.02234 0.03641
|
|
125 13F+1 0.00660 -0.00155 0.00205 0.01368 0.00135
|
|
126 13F-1 0.00205 -0.00155 0.00660 0.01368 0.00205
|
|
127 13F+2 0.00515 0.00000 -0.00515 0.00000 -0.00019
|
|
128 13F-2 0.02948 0.02948 0.02948 0.09344 0.00000
|
|
129 13F+3 -0.00011 -0.00642 -0.00264 -0.01766 -0.02142
|
|
130 13F-3 0.00264 0.00642 0.00011 0.01766 0.02200
|
|
131 14F 0 -0.00529 -0.12298 -0.00529 0.34045 -0.84837
|
|
132 14F+1 -0.02324 0.02973 0.07531 -0.20848 -0.34672
|
|
133 14F-1 0.07531 0.02973 -0.02324 -0.20848 -0.35781
|
|
134 14F+2 -0.03350 0.00000 0.03350 0.00000 -0.00189
|
|
135 14F-2 -0.15570 -0.15570 -0.15570 -1.21773 0.00000
|
|
136 14F+3 -0.02470 0.01633 -0.09722 0.26915 0.25500
|
|
137 14F-3 0.09722 -0.01633 0.02470 -0.26915 -0.27240
|
|
138 15G 0 -0.00943 -0.00076 -0.00943 -0.01225 0.00292
|
|
139 15G+1 0.00027 -0.00189 0.00625 -0.00194 0.01901
|
|
140 15G-1 0.00625 -0.00189 0.00027 -0.00194 0.01941
|
|
141 15G+2 0.00775 0.00000 -0.00775 0.00000 -0.00006
|
|
142 15G-2 -0.00616 -0.00077 -0.00616 0.00549 -0.00800
|
|
143 15G+3 0.00072 0.00730 0.00423 -0.00514 -0.01157
|
|
144 15G-3 -0.00423 -0.00730 -0.00072 0.00514 0.01151
|
|
145 15G+4 -0.00211 -0.01237 -0.00211 -0.01036 -0.00345
|
|
146 15G-4 0.00435 0.00000 -0.00435 0.00000 0.00036
|
|
147 3 H 1S -0.00870 0.00870 -0.00870 0.02209 0.00000
|
|
148 2S 0.52408 -0.52408 0.52408 0.60039 0.00000
|
|
149 3S 7.88430 -7.88430 7.88430 -6.78509 0.00000
|
|
150 4S 3.50835 -3.50835 3.50835 -1.19466 0.00000
|
|
151 5S 0.08750 -0.08750 0.08750 0.09902 0.00000
|
|
152 6PX -0.06418 0.06418 0.05430 -0.01028 -0.00053
|
|
153 6PY 0.05430 0.06418 -0.06418 -0.01028 -0.00056
|
|
154 6PZ 0.06418 0.05430 0.06418 0.01028 -0.00109
|
|
155 7PX 0.48944 -0.48944 -0.43853 0.05623 0.03106
|
|
156 7PY -0.43853 -0.48944 0.48944 0.05623 0.03260
|
|
157 7PZ -0.48944 -0.43853 -0.48944 -0.05623 0.06366
|
|
158 8PX 1.92860 -1.92860 2.10396 -0.51520 -0.92597
|
|
159 8PY 2.10396 -1.92860 1.92860 -0.51520 -0.97193
|
|
160 8PZ -1.92860 2.10396 -1.92860 0.51520 -1.89790
|
|
161 9PX 0.82725 -0.82725 1.24044 -0.02426 0.00293
|
|
162 9PY 1.24044 -0.82725 0.82725 -0.02426 0.00308
|
|
163 9PZ -0.82725 1.24044 -0.82725 0.02426 0.00601
|
|
164 10D 0 -0.03462 -0.06923 -0.03462 0.00000 -0.16589
|
|
165 10D+1 0.05885 0.01225 -0.01225 0.03425 -0.00877
|
|
166 10D-1 -0.01225 0.01225 0.05885 0.03425 -0.00835
|
|
167 10D+2 -0.05996 0.00000 0.05996 0.00000 -0.00232
|
|
168 10D-2 0.01225 0.05885 0.01225 -0.03425 -0.01712
|
|
169 11D 0 0.30640 0.61279 0.30640 0.00000 1.42599
|
|
170 11D+1 -0.68803 0.06316 -0.06316 -0.19043 0.04459
|
|
171 11D-1 -0.06316 0.06316 -0.68803 -0.19043 0.04248
|
|
172 11D+2 0.53070 0.00000 -0.53070 0.00000 0.01994
|
|
173 11D-2 0.06316 -0.68803 0.06316 0.19043 0.08707
|
|
174 12D 0 -0.10352 -0.20704 -0.10352 0.00000 0.99748
|
|
175 12D+1 0.08380 0.49961 -0.49961 -0.92113 -0.00875
|
|
176 12D-1 -0.49961 0.49961 0.08380 -0.92113 -0.00833
|
|
177 12D+2 -0.17930 0.00000 0.17930 0.00000 0.01395
|
|
178 12D-2 0.49961 0.08380 0.49961 0.92113 -0.01708
|
|
179 13F 0 0.00413 -0.00335 0.00413 -0.02234 0.03641
|
|
180 13F+1 0.00660 0.00155 0.00205 -0.01368 -0.00135
|
|
181 13F-1 0.00205 0.00155 0.00660 -0.01368 -0.00205
|
|
182 13F+2 -0.00515 0.00000 0.00515 0.00000 -0.00019
|
|
183 13F-2 -0.02948 0.02948 -0.02948 0.09344 0.00000
|
|
184 13F+3 -0.00011 0.00642 -0.00264 0.01766 0.02142
|
|
185 13F-3 0.00264 -0.00642 0.00011 -0.01766 -0.02200
|
|
186 14F 0 0.00529 -0.12298 0.00529 0.34045 -0.84837
|
|
187 14F+1 -0.02324 -0.02973 0.07531 0.20848 0.34672
|
|
188 14F-1 0.07531 -0.02973 -0.02324 0.20848 0.35781
|
|
189 14F+2 0.03350 0.00000 -0.03350 0.00000 -0.00189
|
|
190 14F-2 0.15570 -0.15570 0.15570 -1.21773 0.00000
|
|
191 14F+3 -0.02470 -0.01633 -0.09722 -0.26915 -0.25500
|
|
192 14F-3 0.09722 0.01633 0.02470 0.26915 0.27240
|
|
193 15G 0 0.00943 -0.00076 0.00943 -0.01225 0.00292
|
|
194 15G+1 0.00027 0.00189 0.00625 0.00194 -0.01901
|
|
195 15G-1 0.00625 0.00189 0.00027 0.00194 -0.01941
|
|
196 15G+2 -0.00775 0.00000 0.00775 0.00000 -0.00006
|
|
197 15G-2 0.00616 -0.00077 0.00616 0.00549 -0.00800
|
|
198 15G+3 0.00072 -0.00730 0.00423 0.00514 0.01157
|
|
199 15G-3 -0.00423 0.00730 -0.00072 -0.00514 -0.01151
|
|
200 15G+4 0.00211 -0.01237 0.00211 -0.01036 -0.00345
|
|
201 15G-4 -0.00435 0.00000 0.00435 0.00000 0.00036
|
|
202 4 H 1S -0.00870 -0.00870 0.00870 0.02209 0.00000
|
|
203 2S 0.52408 0.52408 -0.52408 0.60039 0.00000
|
|
204 3S 7.88430 7.88430 -7.88430 -6.78509 0.00000
|
|
205 4S 3.50835 3.50835 -3.50835 -1.19466 0.00000
|
|
206 5S 0.08750 0.08750 -0.08750 0.09902 0.00000
|
|
207 6PX 0.06418 0.06418 0.05430 0.01028 0.00053
|
|
208 6PY 0.05430 -0.06418 0.06418 -0.01028 -0.00056
|
|
209 6PZ -0.06418 0.05430 0.06418 -0.01028 0.00109
|
|
210 7PX -0.48944 -0.48944 -0.43853 -0.05623 -0.03106
|
|
211 7PY -0.43853 0.48944 -0.48944 0.05623 0.03260
|
|
212 7PZ 0.48944 -0.43853 -0.48944 0.05623 -0.06366
|
|
213 8PX -1.92860 -1.92860 2.10396 0.51520 0.92597
|
|
214 8PY 2.10396 1.92860 -1.92860 -0.51520 -0.97193
|
|
215 8PZ 1.92860 2.10396 -1.92860 -0.51520 1.89790
|
|
216 9PX -0.82725 -0.82725 1.24044 0.02426 -0.00293
|
|
217 9PY 1.24044 0.82725 -0.82725 -0.02426 0.00308
|
|
218 9PZ 0.82725 1.24044 -0.82725 -0.02426 -0.00601
|
|
219 10D 0 -0.03462 0.06923 0.03462 0.00000 -0.16589
|
|
220 10D+1 0.05885 -0.01225 0.01225 0.03425 -0.00877
|
|
221 10D-1 0.01225 0.01225 0.05885 -0.03425 0.00835
|
|
222 10D+2 -0.05996 0.00000 -0.05996 0.00000 -0.00232
|
|
223 10D-2 -0.01225 0.05885 0.01225 0.03425 0.01712
|
|
224 11D 0 0.30640 -0.61279 -0.30640 0.00000 1.42599
|
|
225 11D+1 -0.68803 -0.06316 0.06316 -0.19043 0.04459
|
|
226 11D-1 0.06316 0.06316 -0.68803 0.19043 -0.04248
|
|
227 11D+2 0.53070 0.00000 0.53070 0.00000 0.01994
|
|
228 11D-2 -0.06316 -0.68803 0.06316 -0.19043 -0.08707
|
|
229 12D 0 -0.10352 0.20704 0.10352 0.00000 0.99748
|
|
230 12D+1 0.08380 -0.49961 0.49961 -0.92113 -0.00875
|
|
231 12D-1 0.49961 0.49961 0.08380 0.92113 0.00833
|
|
232 12D+2 -0.17930 0.00000 -0.17930 0.00000 0.01395
|
|
233 12D-2 -0.49961 0.08380 0.49961 -0.92113 0.01708
|
|
234 13F 0 -0.00413 -0.00335 0.00413 0.02234 -0.03641
|
|
235 13F+1 -0.00660 0.00155 0.00205 0.01368 0.00135
|
|
236 13F-1 0.00205 -0.00155 -0.00660 -0.01368 -0.00205
|
|
237 13F+2 0.00515 0.00000 0.00515 0.00000 0.00019
|
|
238 13F-2 -0.02948 -0.02948 0.02948 0.09344 0.00000
|
|
239 13F+3 0.00011 0.00642 -0.00264 -0.01766 -0.02142
|
|
240 13F-3 0.00264 0.00642 -0.00011 -0.01766 -0.02200
|
|
241 14F 0 -0.00529 -0.12298 0.00529 -0.34045 0.84837
|
|
242 14F+1 0.02324 -0.02973 0.07531 -0.20848 -0.34672
|
|
243 14F-1 0.07531 0.02973 0.02324 0.20848 0.35781
|
|
244 14F+2 -0.03350 0.00000 -0.03350 0.00000 0.00189
|
|
245 14F-2 0.15570 0.15570 -0.15570 -1.21773 0.00000
|
|
246 14F+3 0.02470 -0.01633 -0.09722 0.26915 0.25500
|
|
247 14F-3 0.09722 -0.01633 -0.02470 0.26915 0.27240
|
|
248 15G 0 0.00943 0.00076 -0.00943 -0.01225 0.00292
|
|
249 15G+1 0.00027 -0.00189 -0.00625 0.00194 -0.01901
|
|
250 15G-1 -0.00625 0.00189 0.00027 -0.00194 0.01941
|
|
251 15G+2 -0.00775 0.00000 -0.00775 0.00000 -0.00006
|
|
252 15G-2 -0.00616 -0.00077 0.00616 -0.00549 0.00800
|
|
253 15G+3 0.00072 0.00730 -0.00423 0.00514 0.01157
|
|
254 15G-3 0.00423 0.00730 -0.00072 0.00514 0.01151
|
|
255 15G+4 0.00211 0.01237 -0.00211 -0.01036 -0.00345
|
|
256 15G-4 0.00435 0.00000 0.00435 0.00000 -0.00036
|
|
257 5 H 1S 0.00870 -0.00870 -0.00870 0.02209 0.00000
|
|
258 2S -0.52408 0.52408 0.52408 0.60039 0.00000
|
|
259 3S -7.88430 7.88430 7.88430 -6.78509 0.00000
|
|
260 4S -3.50835 3.50835 3.50835 -1.19466 0.00000
|
|
261 5S -0.08750 0.08750 0.08750 0.09902 0.00000
|
|
262 6PX 0.06418 -0.06418 0.05430 -0.01028 -0.00053
|
|
263 6PY 0.05430 0.06418 0.06418 0.01028 0.00056
|
|
264 6PZ 0.06418 0.05430 -0.06418 -0.01028 0.00109
|
|
265 7PX -0.48944 0.48944 -0.43853 0.05623 0.03106
|
|
266 7PY -0.43853 -0.48944 -0.48944 -0.05623 -0.03260
|
|
267 7PZ -0.48944 -0.43853 0.48944 0.05623 -0.06366
|
|
268 8PX -1.92860 1.92860 2.10396 -0.51520 -0.92597
|
|
269 8PY 2.10396 -1.92860 -1.92860 0.51520 0.97193
|
|
270 8PZ -1.92860 2.10396 1.92860 -0.51520 1.89790
|
|
271 9PX -0.82725 0.82725 1.24044 -0.02426 0.00293
|
|
272 9PY 1.24044 -0.82725 -0.82725 0.02426 -0.00308
|
|
273 9PZ -0.82725 1.24044 0.82725 -0.02426 -0.00601
|
|
274 10D 0 0.03462 0.06923 -0.03462 0.00000 -0.16589
|
|
275 10D+1 0.05885 0.01225 0.01225 -0.03425 0.00877
|
|
276 10D-1 0.01225 -0.01225 0.05885 0.03425 -0.00835
|
|
277 10D+2 0.05996 0.00000 0.05996 0.00000 -0.00232
|
|
278 10D-2 0.01225 0.05885 -0.01225 0.03425 0.01712
|
|
279 11D 0 -0.30640 -0.61279 0.30640 0.00000 1.42599
|
|
280 11D+1 -0.68803 0.06316 0.06316 0.19043 -0.04459
|
|
281 11D-1 0.06316 -0.06316 -0.68803 -0.19043 0.04248
|
|
282 11D+2 -0.53070 0.00000 -0.53070 0.00000 0.01994
|
|
283 11D-2 0.06316 -0.68803 -0.06316 -0.19043 -0.08707
|
|
284 12D 0 0.10352 0.20704 -0.10352 0.00000 0.99748
|
|
285 12D+1 0.08380 0.49961 0.49961 0.92113 0.00875
|
|
286 12D-1 0.49961 -0.49961 0.08380 -0.92113 -0.00833
|
|
287 12D+2 0.17930 0.00000 0.17930 0.00000 0.01395
|
|
288 12D-2 0.49961 0.08380 -0.49961 -0.92113 0.01708
|
|
289 13F 0 0.00413 -0.00335 -0.00413 0.02234 -0.03641
|
|
290 13F+1 -0.00660 -0.00155 0.00205 -0.01368 -0.00135
|
|
291 13F-1 0.00205 0.00155 -0.00660 0.01368 0.00205
|
|
292 13F+2 -0.00515 0.00000 -0.00515 0.00000 0.00019
|
|
293 13F-2 0.02948 -0.02948 -0.02948 0.09344 0.00000
|
|
294 13F+3 0.00011 -0.00642 -0.00264 0.01766 0.02142
|
|
295 13F-3 0.00264 -0.00642 -0.00011 0.01766 0.02200
|
|
296 14F 0 0.00529 -0.12298 -0.00529 -0.34045 0.84837
|
|
297 14F+1 0.02324 0.02973 0.07531 0.20848 0.34672
|
|
298 14F-1 0.07531 -0.02973 0.02324 -0.20848 -0.35781
|
|
299 14F+2 0.03350 0.00000 0.03350 0.00000 0.00189
|
|
300 14F-2 -0.15570 0.15570 0.15570 -1.21773 0.00000
|
|
301 14F+3 0.02470 0.01633 -0.09722 -0.26915 -0.25500
|
|
302 14F-3 0.09722 0.01633 -0.02470 -0.26915 -0.27240
|
|
303 15G 0 -0.00943 0.00076 0.00943 -0.01225 0.00292
|
|
304 15G+1 0.00027 0.00189 -0.00625 -0.00194 0.01901
|
|
305 15G-1 -0.00625 -0.00189 0.00027 0.00194 -0.01941
|
|
306 15G+2 0.00775 0.00000 0.00775 0.00000 -0.00006
|
|
307 15G-2 0.00616 -0.00077 -0.00616 -0.00549 0.00800
|
|
308 15G+3 0.00072 -0.00730 -0.00423 -0.00514 -0.01157
|
|
309 15G-3 0.00423 -0.00730 -0.00072 -0.00514 -0.01151
|
|
310 15G+4 -0.00211 0.01237 0.00211 -0.01036 -0.00345
|
|
311 15G-4 -0.00435 0.00000 -0.00435 0.00000 -0.00036
|
|
156 157 158 159 160
|
|
(E)--V (T1)--V (T1)--V (T1)--V (T2)--V
|
|
Eigenvalues -- 6.89850 7.01240 7.01240 7.01240 7.11697
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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 0.23476
|
|
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 -4.41432
|
|
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 29.66937
|
|
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 17.59648
|
|
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 0.15535
|
|
22 12D 0 -0.00004 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 0.00320 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 -0.04266
|
|
27 13D 0 -0.00890 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 0.63648 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.90055
|
|
32 14D 0 -0.06256 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 4.47417 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 10.32778
|
|
37 15D 0 0.00702 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 -0.50232 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 4.21158
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.15363
|
|
43 16F+1 0.00000 -0.14976 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 -0.14976 0.00000
|
|
45 16F+2 0.00000 0.00000 -0.18944 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 -0.11601 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.11601 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 -2.22310
|
|
50 17F+1 0.00000 2.05882 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 2.05882 0.00000
|
|
52 17F+2 0.00000 0.00000 2.60422 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 1.59476 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 -1.59476 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 -0.65293
|
|
57 18F+1 0.00000 2.02331 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 2.02331 0.00000
|
|
59 18F+2 0.00000 0.00000 2.55930 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 1.56725 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 -1.56725 0.00000
|
|
63 19G 0 -0.00134 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.12215 0.00000
|
|
65 19G-1 0.00000 0.12215 0.00000 0.00000 0.00000
|
|
66 19G+2 -0.14801 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.07750
|
|
68 19G+3 0.00000 0.00000 0.00000 -0.04617 0.00000
|
|
69 19G-3 0.00000 0.04617 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00158 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.13058 0.00000 0.00000
|
|
72 20G 0 0.03473 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.19098 0.00000
|
|
74 20G-1 0.00000 0.19098 0.00000 0.00000 0.00000
|
|
75 20G+2 3.84816 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 2.68318
|
|
77 20G+3 0.00000 0.00000 0.00000 -0.07218 0.00000
|
|
78 20G-3 0.00000 0.07218 0.00000 0.00000 0.00000
|
|
79 20G+4 -0.04110 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.20417 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 -0.24145
|
|
82 21H+1 0.00000 0.04404 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.04404 0.00000
|
|
84 21H+2 0.00000 0.00000 -0.06658 0.00000 0.00000
|
|
85 21H-2 -0.00324 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 -0.02039 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.02039 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 -0.18668
|
|
89 21H-4 0.23159 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 -0.04559 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 -0.04559 0.00000
|
|
92 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.05250
|
|
93 2S 0.00000 0.00000 0.00000 0.00000 -0.00131
|
|
94 3S 0.00000 0.00000 0.00000 0.00000 -14.37627
|
|
95 4S 0.00000 0.00000 0.00000 0.00000 -9.07787
|
|
96 5S 0.00000 0.00000 0.00000 0.00000 0.29569
|
|
97 6PX -0.00095 0.00000 -0.09657 0.09657 -0.04014
|
|
98 6PY 0.00094 0.09657 0.09657 0.00000 -0.04014
|
|
99 6PZ 0.00002 -0.09657 0.00000 -0.09657 -0.10594
|
|
100 7PX 0.05558 0.00000 0.89780 -0.89780 0.23216
|
|
101 7PY -0.05469 -0.89780 -0.89780 0.00000 0.23216
|
|
102 7PZ -0.00089 0.89780 0.00000 0.89780 0.88299
|
|
103 8PX -1.65690 0.00000 -2.18647 2.18647 4.54717
|
|
104 8PY 1.63036 2.18647 2.18647 0.00000 4.54717
|
|
105 8PZ 0.02654 -2.18647 0.00000 -2.18647 1.82926
|
|
106 9PX 0.00525 0.00000 -0.76869 0.76869 2.73421
|
|
107 9PY -0.00516 0.76869 0.76869 0.00000 2.73421
|
|
108 9PZ -0.00008 -0.76869 0.00000 -0.76869 1.35935
|
|
109 10D 0 0.00232 -0.04432 0.00000 -0.04432 -0.03738
|
|
110 10D+1 0.01470 -0.01506 -0.01506 0.00000 0.07093
|
|
111 10D-1 -0.01494 0.00000 0.01506 -0.01506 0.07093
|
|
112 10D+2 -0.16589 -0.02559 -0.05118 0.02559 0.00000
|
|
113 10D-2 0.00024 0.01506 0.00000 0.01506 0.07053
|
|
114 11D 0 -0.01994 0.32523 0.00000 0.32523 0.43647
|
|
115 11D+1 -0.07480 0.12486 0.12486 0.00000 -0.77448
|
|
116 11D-1 0.07601 0.00000 -0.12486 0.12486 -0.77448
|
|
117 11D+2 1.42599 0.18777 0.37554 -0.18777 0.00000
|
|
118 11D-2 -0.00122 -0.12486 0.00000 -0.12486 -0.85706
|
|
119 12D 0 -0.01395 1.43257 0.00000 1.43257 0.91159
|
|
120 12D+1 0.01467 0.63519 0.63519 0.00000 -0.03324
|
|
121 12D-1 -0.01491 0.00000 -0.63519 0.63519 -0.03324
|
|
122 12D+2 0.99748 0.82710 1.65419 -0.82710 0.00000
|
|
123 12D-2 0.00024 -0.63519 0.00000 -0.63519 -1.29679
|
|
124 13F 0 -0.00051 0.01713 0.00000 0.01713 -0.01875
|
|
125 13F+1 -0.02479 0.01414 -0.01214 0.00884 -0.00437
|
|
126 13F-1 0.02474 0.00884 0.01214 0.01414 -0.00437
|
|
127 13F+2 -0.01380 -0.00208 0.01789 0.00208 0.00000
|
|
128 13F-2 0.00000 0.00000 0.00000 0.00000 0.03702
|
|
129 13F+3 0.02101 0.01095 0.01227 -0.01482 -0.02132
|
|
130 13F-3 0.02040 0.01482 0.01227 -0.01095 0.02132
|
|
131 14F 0 0.01186 -0.34118 0.00000 -0.34118 -0.14986
|
|
132 14F+1 0.40144 -0.56924 0.05784 -0.36001 -0.22106
|
|
133 14F-1 -0.39159 -0.36001 -0.05784 -0.56924 -0.22106
|
|
134 14F+2 -0.13511 -0.19111 -0.72004 0.19111 0.00000
|
|
135 14F-2 0.00000 0.00000 0.00000 0.00000 -0.00693
|
|
136 14F+3 -0.62590 -0.44093 -0.38676 0.15270 -0.11732
|
|
137 14F-3 -0.61852 -0.15270 -0.38676 0.44093 0.11732
|
|
138 15G 0 -0.00004 -0.00353 0.00000 -0.00353 0.00320
|
|
139 15G+1 -0.01463 0.00209 0.00958 0.01692 0.01607
|
|
140 15G-1 0.01409 0.01692 -0.00958 0.00209 0.01607
|
|
141 15G+2 -0.00452 0.00316 0.00632 -0.00316 0.00000
|
|
142 15G-2 0.00011 0.01651 0.00000 0.01651 0.00718
|
|
143 15G+3 -0.00182 0.01685 0.01403 -0.00640 0.01447
|
|
144 15G-3 -0.00214 0.00640 0.01403 -0.01685 -0.01447
|
|
145 15G+4 0.00005 0.00418 0.00000 0.00418 0.01323
|
|
146 15G-4 0.02546 -0.00400 0.01809 0.00400 0.00000
|
|
147 3 H 1S 0.00000 0.00000 0.00000 0.00000 -0.05250
|
|
148 2S 0.00000 0.00000 0.00000 0.00000 -0.00131
|
|
149 3S 0.00000 0.00000 0.00000 0.00000 -14.37627
|
|
150 4S 0.00000 0.00000 0.00000 0.00000 -9.07787
|
|
151 5S 0.00000 0.00000 0.00000 0.00000 0.29569
|
|
152 6PX 0.00095 0.00000 0.09657 0.09657 0.04014
|
|
153 6PY -0.00094 0.09657 -0.09657 0.00000 0.04014
|
|
154 6PZ 0.00002 0.09657 0.00000 0.09657 -0.10594
|
|
155 7PX -0.05558 0.00000 -0.89780 -0.89780 -0.23216
|
|
156 7PY 0.05469 -0.89780 0.89780 0.00000 -0.23216
|
|
157 7PZ -0.00089 -0.89780 0.00000 -0.89780 0.88299
|
|
158 8PX 1.65690 0.00000 2.18647 2.18647 -4.54717
|
|
159 8PY -1.63036 2.18647 -2.18647 0.00000 -4.54717
|
|
160 8PZ 0.02654 2.18647 0.00000 2.18647 1.82926
|
|
161 9PX -0.00525 0.00000 0.76869 0.76869 -2.73421
|
|
162 9PY 0.00516 0.76869 -0.76869 0.00000 -2.73421
|
|
163 9PZ -0.00008 0.76869 0.00000 0.76869 1.35935
|
|
164 10D 0 0.00232 0.04432 0.00000 0.04432 -0.03738
|
|
165 10D+1 -0.01470 -0.01506 0.01506 0.00000 -0.07093
|
|
166 10D-1 0.01494 0.00000 -0.01506 -0.01506 -0.07093
|
|
167 10D+2 -0.16589 0.02559 -0.05118 -0.02559 0.00000
|
|
168 10D-2 0.00024 -0.01506 0.00000 -0.01506 0.07053
|
|
169 11D 0 -0.01994 -0.32523 0.00000 -0.32523 0.43647
|
|
170 11D+1 0.07480 0.12486 -0.12486 0.00000 0.77448
|
|
171 11D-1 -0.07601 0.00000 0.12486 0.12486 0.77448
|
|
172 11D+2 1.42599 -0.18777 0.37554 0.18777 0.00000
|
|
173 11D-2 -0.00122 0.12486 0.00000 0.12486 -0.85706
|
|
174 12D 0 -0.01395 -1.43257 0.00000 -1.43257 0.91159
|
|
175 12D+1 -0.01467 0.63519 -0.63519 0.00000 0.03324
|
|
176 12D-1 0.01491 0.00000 0.63519 0.63519 0.03324
|
|
177 12D+2 0.99748 -0.82710 1.65419 0.82710 0.00000
|
|
178 12D-2 0.00024 0.63519 0.00000 0.63519 -1.29679
|
|
179 13F 0 -0.00051 -0.01713 0.00000 -0.01713 -0.01875
|
|
180 13F+1 0.02479 0.01414 0.01214 0.00884 0.00437
|
|
181 13F-1 -0.02474 0.00884 -0.01214 0.01414 0.00437
|
|
182 13F+2 -0.01380 0.00208 0.01789 -0.00208 0.00000
|
|
183 13F-2 0.00000 0.00000 0.00000 0.00000 0.03702
|
|
184 13F+3 -0.02101 0.01095 -0.01227 -0.01482 0.02132
|
|
185 13F-3 -0.02040 0.01482 -0.01227 -0.01095 -0.02132
|
|
186 14F 0 0.01186 0.34118 0.00000 0.34118 -0.14986
|
|
187 14F+1 -0.40144 -0.56924 -0.05784 -0.36001 0.22106
|
|
188 14F-1 0.39159 -0.36001 0.05784 -0.56924 0.22106
|
|
189 14F+2 -0.13511 0.19111 -0.72004 -0.19111 0.00000
|
|
190 14F-2 0.00000 0.00000 0.00000 0.00000 -0.00693
|
|
191 14F+3 0.62590 -0.44093 0.38676 0.15270 0.11732
|
|
192 14F-3 0.61852 -0.15270 0.38676 0.44093 -0.11732
|
|
193 15G 0 -0.00004 0.00353 0.00000 0.00353 0.00320
|
|
194 15G+1 0.01463 0.00209 -0.00958 0.01692 -0.01607
|
|
195 15G-1 -0.01409 0.01692 0.00958 0.00209 -0.01607
|
|
196 15G+2 -0.00452 -0.00316 0.00632 0.00316 0.00000
|
|
197 15G-2 0.00011 -0.01651 0.00000 -0.01651 0.00718
|
|
198 15G+3 0.00182 0.01685 -0.01403 -0.00640 -0.01447
|
|
199 15G-3 0.00214 0.00640 -0.01403 -0.01685 0.01447
|
|
200 15G+4 0.00005 -0.00418 0.00000 -0.00418 0.01323
|
|
201 15G-4 0.02546 0.00400 0.01809 -0.00400 0.00000
|
|
202 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.05250
|
|
203 2S 0.00000 0.00000 0.00000 0.00000 0.00131
|
|
204 3S 0.00000 0.00000 0.00000 0.00000 14.37627
|
|
205 4S 0.00000 0.00000 0.00000 0.00000 9.07787
|
|
206 5S 0.00000 0.00000 0.00000 0.00000 -0.29569
|
|
207 6PX -0.00095 0.00000 0.09657 -0.09657 0.04014
|
|
208 6PY -0.00094 -0.09657 0.09657 0.00000 -0.04014
|
|
209 6PZ -0.00002 0.09657 0.00000 -0.09657 -0.10594
|
|
210 7PX 0.05558 0.00000 -0.89780 0.89780 -0.23216
|
|
211 7PY 0.05469 0.89780 -0.89780 0.00000 0.23216
|
|
212 7PZ 0.00089 -0.89780 0.00000 0.89780 0.88299
|
|
213 8PX -1.65690 0.00000 2.18647 -2.18647 -4.54717
|
|
214 8PY -1.63036 -2.18647 2.18647 0.00000 4.54717
|
|
215 8PZ -0.02654 2.18647 0.00000 -2.18647 1.82926
|
|
216 9PX 0.00525 0.00000 0.76869 -0.76869 -2.73421
|
|
217 9PY 0.00516 -0.76869 0.76869 0.00000 2.73421
|
|
218 9PZ 0.00008 0.76869 0.00000 -0.76869 1.35935
|
|
219 10D 0 0.00232 -0.04432 0.00000 0.04432 0.03738
|
|
220 10D+1 -0.01470 0.01506 -0.01506 0.00000 0.07093
|
|
221 10D-1 -0.01494 0.00000 -0.01506 0.01506 -0.07093
|
|
222 10D+2 -0.16589 -0.02559 0.05118 -0.02559 0.00000
|
|
223 10D-2 -0.00024 -0.01506 0.00000 0.01506 0.07053
|
|
224 11D 0 -0.01994 0.32523 0.00000 -0.32523 -0.43647
|
|
225 11D+1 0.07480 -0.12486 0.12486 0.00000 -0.77448
|
|
226 11D-1 0.07601 0.00000 0.12486 -0.12486 0.77448
|
|
227 11D+2 1.42599 0.18777 -0.37554 0.18777 0.00000
|
|
228 11D-2 0.00122 0.12486 0.00000 -0.12486 -0.85706
|
|
229 12D 0 -0.01395 1.43257 0.00000 -1.43257 -0.91159
|
|
230 12D+1 -0.01467 -0.63519 0.63519 0.00000 -0.03324
|
|
231 12D-1 -0.01491 0.00000 0.63519 -0.63519 0.03324
|
|
232 12D+2 0.99748 0.82710 -1.65419 0.82710 0.00000
|
|
233 12D-2 -0.00024 0.63519 0.00000 -0.63519 -1.29679
|
|
234 13F 0 0.00051 -0.01713 0.00000 0.01713 -0.01875
|
|
235 13F+1 -0.02479 0.01414 0.01214 -0.00884 0.00437
|
|
236 13F-1 -0.02474 -0.00884 0.01214 0.01414 -0.00437
|
|
237 13F+2 0.01380 0.00208 0.01789 0.00208 0.00000
|
|
238 13F-2 0.00000 0.00000 0.00000 0.00000 -0.03702
|
|
239 13F+3 0.02101 0.01095 -0.01227 0.01482 0.02132
|
|
240 13F-3 -0.02040 -0.01482 0.01227 -0.01095 0.02132
|
|
241 14F 0 -0.01186 0.34118 0.00000 -0.34118 -0.14986
|
|
242 14F+1 0.40144 -0.56924 -0.05784 0.36001 0.22106
|
|
243 14F-1 0.39159 0.36001 -0.05784 -0.56924 -0.22106
|
|
244 14F+2 0.13511 0.19111 -0.72004 0.19111 0.00000
|
|
245 14F-2 0.00000 0.00000 0.00000 0.00000 0.00693
|
|
246 14F+3 -0.62590 -0.44093 0.38676 -0.15270 0.11732
|
|
247 14F-3 0.61852 0.15270 -0.38676 0.44093 0.11732
|
|
248 15G 0 -0.00004 -0.00353 0.00000 0.00353 -0.00320
|
|
249 15G+1 0.01463 -0.00209 0.00958 0.01692 0.01607
|
|
250 15G-1 0.01409 0.01692 0.00958 -0.00209 -0.01607
|
|
251 15G+2 -0.00452 0.00316 -0.00632 0.00316 0.00000
|
|
252 15G-2 -0.00011 -0.01651 0.00000 0.01651 0.00718
|
|
253 15G+3 0.00182 -0.01685 0.01403 -0.00640 0.01447
|
|
254 15G-3 -0.00214 0.00640 -0.01403 0.01685 0.01447
|
|
255 15G+4 0.00005 0.00418 0.00000 -0.00418 -0.01323
|
|
256 15G-4 -0.02546 0.00400 0.01809 0.00400 0.00000
|
|
257 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.05250
|
|
258 2S 0.00000 0.00000 0.00000 0.00000 0.00131
|
|
259 3S 0.00000 0.00000 0.00000 0.00000 14.37627
|
|
260 4S 0.00000 0.00000 0.00000 0.00000 9.07787
|
|
261 5S 0.00000 0.00000 0.00000 0.00000 -0.29569
|
|
262 6PX 0.00095 0.00000 -0.09657 -0.09657 -0.04014
|
|
263 6PY 0.00094 -0.09657 -0.09657 0.00000 0.04014
|
|
264 6PZ -0.00002 -0.09657 0.00000 0.09657 -0.10594
|
|
265 7PX -0.05558 0.00000 0.89780 0.89780 0.23216
|
|
266 7PY -0.05469 0.89780 0.89780 0.00000 -0.23216
|
|
267 7PZ 0.00089 0.89780 0.00000 -0.89780 0.88299
|
|
268 8PX 1.65690 0.00000 -2.18647 -2.18647 4.54717
|
|
269 8PY 1.63036 -2.18647 -2.18647 0.00000 -4.54717
|
|
270 8PZ -0.02654 -2.18647 0.00000 2.18647 1.82926
|
|
271 9PX -0.00525 0.00000 -0.76869 -0.76869 2.73421
|
|
272 9PY -0.00516 -0.76869 -0.76869 0.00000 -2.73421
|
|
273 9PZ 0.00008 -0.76869 0.00000 0.76869 1.35935
|
|
274 10D 0 0.00232 0.04432 0.00000 -0.04432 0.03738
|
|
275 10D+1 0.01470 0.01506 0.01506 0.00000 -0.07093
|
|
276 10D-1 0.01494 0.00000 0.01506 0.01506 0.07093
|
|
277 10D+2 -0.16589 0.02559 0.05118 0.02559 0.00000
|
|
278 10D-2 -0.00024 0.01506 0.00000 -0.01506 0.07053
|
|
279 11D 0 -0.01994 -0.32523 0.00000 0.32523 -0.43647
|
|
280 11D+1 -0.07480 -0.12486 -0.12486 0.00000 0.77448
|
|
281 11D-1 -0.07601 0.00000 -0.12486 -0.12486 -0.77448
|
|
282 11D+2 1.42599 -0.18777 -0.37554 -0.18777 0.00000
|
|
283 11D-2 0.00122 -0.12486 0.00000 0.12486 -0.85706
|
|
284 12D 0 -0.01395 -1.43257 0.00000 1.43257 -0.91159
|
|
285 12D+1 0.01467 -0.63519 -0.63519 0.00000 0.03324
|
|
286 12D-1 0.01491 0.00000 -0.63519 -0.63519 -0.03324
|
|
287 12D+2 0.99748 -0.82710 -1.65419 -0.82710 0.00000
|
|
288 12D-2 -0.00024 -0.63519 0.00000 0.63519 -1.29679
|
|
289 13F 0 0.00051 0.01713 0.00000 -0.01713 -0.01875
|
|
290 13F+1 0.02479 0.01414 -0.01214 -0.00884 -0.00437
|
|
291 13F-1 0.02474 -0.00884 -0.01214 0.01414 0.00437
|
|
292 13F+2 0.01380 -0.00208 0.01789 -0.00208 0.00000
|
|
293 13F-2 0.00000 0.00000 0.00000 0.00000 -0.03702
|
|
294 13F+3 -0.02101 0.01095 0.01227 0.01482 -0.02132
|
|
295 13F-3 0.02040 -0.01482 -0.01227 -0.01095 -0.02132
|
|
296 14F 0 -0.01186 -0.34118 0.00000 0.34118 -0.14986
|
|
297 14F+1 -0.40144 -0.56924 0.05784 0.36001 -0.22106
|
|
298 14F-1 -0.39159 0.36001 0.05784 -0.56924 0.22106
|
|
299 14F+2 0.13511 -0.19111 -0.72004 -0.19111 0.00000
|
|
300 14F-2 0.00000 0.00000 0.00000 0.00000 0.00693
|
|
301 14F+3 0.62590 -0.44093 -0.38676 -0.15270 -0.11732
|
|
302 14F-3 -0.61852 0.15270 0.38676 0.44093 -0.11732
|
|
303 15G 0 -0.00004 0.00353 0.00000 -0.00353 -0.00320
|
|
304 15G+1 -0.01463 -0.00209 -0.00958 0.01692 -0.01607
|
|
305 15G-1 -0.01409 0.01692 -0.00958 -0.00209 0.01607
|
|
306 15G+2 -0.00452 -0.00316 -0.00632 -0.00316 0.00000
|
|
307 15G-2 -0.00011 0.01651 0.00000 -0.01651 0.00718
|
|
308 15G+3 -0.00182 -0.01685 -0.01403 -0.00640 -0.01447
|
|
309 15G-3 0.00214 0.00640 0.01403 0.01685 -0.01447
|
|
310 15G+4 0.00005 -0.00418 0.00000 0.00418 -0.01323
|
|
311 15G-4 -0.02546 -0.00400 0.01809 -0.00400 0.00000
|
|
161 162 163 164 165
|
|
(T2)--V (T2)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 7.11697 7.11697 7.48077 7.48077 7.48077
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.23476 0.00000 0.00000 0.29341
|
|
8 7PY 0.23476 0.00000 0.29341 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.29341 0.00000
|
|
10 8PX 0.00000 -4.41432 0.00000 0.00000 -0.19662
|
|
11 8PY -4.41432 0.00000 -0.19662 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 -0.19662 0.00000
|
|
13 9PX 0.00000 29.66937 0.00000 0.00000 14.36602
|
|
14 9PY 29.66937 0.00000 14.36602 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 14.36602 0.00000
|
|
16 10PX 0.00000 17.59648 0.00000 0.00000 6.68755
|
|
17 10PY 17.59648 0.00000 6.68755 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 6.68755 0.00000
|
|
19 11PX 0.00000 0.15535 0.00000 0.00000 0.21709
|
|
20 11PY 0.15535 0.00000 0.21709 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.21709 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 -0.04266 0.00000 -0.17822 0.00000 0.00000
|
|
24 12D-1 0.00000 -0.04266 0.00000 0.00000 -0.17822
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 -0.17822 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.90055 0.00000 1.53975 0.00000 0.00000
|
|
29 13D-1 0.00000 0.90055 0.00000 0.00000 1.53975
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 1.53975 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 10.32778 0.00000 16.37862 0.00000 0.00000
|
|
34 14D-1 0.00000 10.32778 0.00000 0.00000 16.37862
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 16.37862 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 4.21158 0.00000 3.72881 0.00000 0.00000
|
|
39 15D-1 0.00000 4.21158 0.00000 0.00000 3.72881
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 3.72881 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.06476 0.00000
|
|
43 16F+1 0.00000 -0.09408 0.00000 0.00000 -0.03966
|
|
44 16F-1 -0.09408 0.00000 -0.03966 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 0.12145 0.00000 0.00000 0.05120
|
|
48 16F-3 -0.12145 0.00000 -0.05120 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 -3.29243 0.00000
|
|
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|
291 13F-1 0.01148 -0.02173 0.00587 0.00343 -0.01289
|
|
292 13F+2 -0.01651 -0.01651 -0.01032 0.00000 -0.01032
|
|
293 13F-2 0.03702 -0.03702 0.00628 -0.00628 -0.00628
|
|
294 13F+3 0.00110 -0.01483 -0.00021 -0.01243 -0.00758
|
|
295 13F-3 0.01483 -0.00110 0.00758 -0.01243 0.00021
|
|
296 14F 0 -0.04262 0.04262 0.28792 0.20248 -0.28792
|
|
297 14F+1 -0.16886 0.09177 0.24114 0.59377 -0.12399
|
|
298 14F-1 0.09177 -0.16886 -0.12399 -0.59377 0.24114
|
|
299 14F+2 -0.24661 -0.24661 0.52805 0.00000 0.52805
|
|
300 14F-2 -0.00693 0.00693 0.39913 -0.39913 -0.39913
|
|
301 14F+3 -0.18471 -0.11847 0.55098 0.09574 0.16007
|
|
302 14F-3 0.11847 0.18471 -0.16007 0.09574 -0.55098
|
|
303 15G 0 0.01098 -0.01098 0.01337 -0.01394 -0.01337
|
|
304 15G+1 -0.00254 0.00248 0.00814 0.00338 -0.00625
|
|
305 15G-1 0.00248 -0.00254 -0.00625 -0.00338 0.00814
|
|
306 15G+2 -0.00696 -0.00696 0.00051 0.00000 0.00051
|
|
307 15G-2 0.01922 -0.01922 0.00407 -0.02301 -0.00407
|
|
308 15G+3 -0.00671 -0.02148 0.02152 -0.00562 -0.00198
|
|
309 15G-3 0.02148 0.00671 0.00198 -0.00562 -0.02152
|
|
310 15G+4 0.00402 -0.00402 0.01168 -0.01101 -0.01168
|
|
311 15G-4 0.00991 0.00991 -0.00515 0.00000 -0.00515
|
|
166 167 168 169 170
|
|
(T1)--V (T1)--V (T1)--V (E)--V (E)--V
|
|
Eigenvalues -- 7.63741 7.63741 7.63741 7.83400 7.83400
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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 0.00484 0.00796
|
|
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 0.00796 -0.00484
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 -0.00566 -0.00930
|
|
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 -0.00930 0.00566
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 6.49820 10.68418
|
|
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 10.68418 -6.49820
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 1.71325 2.81688
|
|
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 2.81688 -1.71325
|
|
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 -0.10263 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 -0.10263 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 -0.12982 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 -0.07950 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.07950 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 3.42991 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 3.42991 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 4.33853 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 2.65680 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 -2.65680 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 1.56577 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 1.56577 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 1.98057 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 1.21284 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 -1.21284 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00533 0.00876
|
|
64 19G+1 0.00000 -0.14730 0.00000 0.00000 0.00000
|
|
65 19G-1 -0.14730 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 -0.01356 0.00825
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.05567 0.00000 0.00000 0.00000
|
|
69 19G-3 -0.05567 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 -0.00630 -0.01036
|
|
71 19G-4 0.00000 0.00000 -0.15747 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 -0.00663 -0.01090
|
|
73 20G+1 0.00000 2.20406 0.00000 0.00000 0.00000
|
|
74 20G-1 2.20406 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.01689 -0.01027
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 -0.83306 0.00000 0.00000 0.00000
|
|
78 20G-3 0.83306 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00784 0.01290
|
|
80 20G-4 0.00000 0.00000 2.35624 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 -0.03559 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 -0.03559 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.05381 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.29771 0.48948
|
|
86 21H+3 0.01648 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 -0.01648 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 0.48948 -0.29771
|
|
90 21H+5 0.03684 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.03684 0.00000 0.00000 0.00000
|
|
92 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 6PX 0.00000 -0.00475 0.00475 -0.04765 0.08706
|
|
98 6PY -0.00475 0.00000 -0.00475 0.09922 -0.00227
|
|
99 6PZ 0.00475 0.00475 0.00000 -0.05157 -0.08479
|
|
100 7PX 0.00000 0.02617 -0.02617 0.49773 -0.90943
|
|
101 7PY 0.02617 0.00000 0.02617 -1.03645 0.02367
|
|
102 7PZ -0.02617 -0.02617 0.00000 0.53873 0.88576
|
|
103 8PX 0.00000 2.04939 -2.04939 -1.76650 3.22769
|
|
104 8PY 2.04939 0.00000 2.04939 3.67851 -0.08401
|
|
105 8PZ -2.04939 -2.04939 0.00000 -1.91201 -3.14368
|
|
106 9PX 0.00000 0.33561 -0.33561 -0.87410 1.59713
|
|
107 9PY 0.33561 0.00000 0.33561 1.82020 -0.04157
|
|
108 9PZ -0.33561 -0.33561 0.00000 -0.94610 -1.55556
|
|
109 10D 0 -0.13442 -0.13442 0.00000 -0.02792 -0.04591
|
|
110 10D+1 -0.08432 0.00000 -0.08432 -0.05781 0.00132
|
|
111 10D-1 0.00000 -0.08432 0.08432 0.02776 -0.05073
|
|
112 10D+2 -0.07761 0.07761 -0.15522 -0.04591 0.02792
|
|
113 10D-2 0.08432 0.08432 0.00000 0.03005 0.04941
|
|
114 11D 0 1.10750 1.10750 0.00000 0.34183 0.56202
|
|
115 11D+1 0.74353 0.00000 0.74353 0.66283 -0.01514
|
|
116 11D-1 0.00000 0.74353 -0.74353 -0.31830 0.58160
|
|
117 11D+2 0.63941 -0.63941 1.27883 0.56202 -0.34183
|
|
118 11D-2 -0.74353 -0.74353 0.00000 -0.34452 -0.56646
|
|
119 12D 0 0.64677 0.64677 0.00000 0.98700 1.62280
|
|
120 12D+1 0.34352 0.00000 0.34352 1.59407 -0.03640
|
|
121 12D-1 0.00000 0.34352 -0.34352 -0.76551 1.39871
|
|
122 12D+2 0.37341 -0.37341 0.74683 1.62280 -0.98700
|
|
123 12D-2 -0.34352 -0.34352 0.00000 -0.82856 -1.36230
|
|
124 13F 0 0.02896 0.02896 0.00000 -0.02102 -0.03456
|
|
125 13F+1 0.00709 0.02437 -0.01109 0.02567 -0.01419
|
|
126 13F-1 0.02437 0.00709 0.01109 -0.02441 0.01626
|
|
127 13F+2 0.00840 -0.00840 0.00897 0.01697 -0.01032
|
|
128 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 13F+3 0.00550 -0.01775 0.02803 -0.00468 0.03390
|
|
130 13F-3 0.01775 -0.00550 0.02803 -0.03225 -0.01143
|
|
131 14F 0 -0.22022 -0.22022 0.00000 0.00231 0.00379
|
|
132 14F+1 -0.40053 -0.39737 -0.12766 -0.65871 -0.35741
|
|
133 14F-1 -0.39737 -0.40053 0.12766 -0.01439 -0.74929
|
|
134 14F+2 -0.33206 0.33206 -0.50663 -0.80992 0.49260
|
|
135 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 14F+3 -0.31025 -0.02925 -0.37744 -0.50754 -0.28177
|
|
137 14F-3 0.02925 0.31025 -0.37744 0.01676 0.58027
|
|
138 15G 0 -0.01957 -0.01957 0.00000 -0.00168 -0.00276
|
|
139 15G+1 0.00175 0.00270 0.00465 0.00767 0.02966
|
|
140 15G-1 0.00270 0.00175 -0.00465 0.02281 0.02045
|
|
141 15G+2 0.01750 -0.01750 0.03501 0.00428 -0.00260
|
|
142 15G-2 0.00906 0.00906 0.00000 0.01027 0.01689
|
|
143 15G+3 0.00902 -0.00102 0.00792 0.01823 -0.01169
|
|
144 15G-3 0.00102 -0.00902 0.00792 0.01877 -0.01081
|
|
145 15G+4 0.02315 0.02315 0.00000 0.00199 0.00327
|
|
146 15G-4 -0.00155 0.00155 0.00289 0.02724 -0.01657
|
|
147 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
151 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 6PX 0.00000 -0.00475 -0.00475 0.04765 -0.08706
|
|
153 6PY -0.00475 0.00000 0.00475 -0.09922 0.00227
|
|
154 6PZ -0.00475 -0.00475 0.00000 -0.05157 -0.08479
|
|
155 7PX 0.00000 0.02617 0.02617 -0.49773 0.90943
|
|
156 7PY 0.02617 0.00000 -0.02617 1.03645 -0.02367
|
|
157 7PZ 0.02617 0.02617 0.00000 0.53873 0.88576
|
|
158 8PX 0.00000 2.04939 2.04939 1.76650 -3.22769
|
|
159 8PY 2.04939 0.00000 -2.04939 -3.67851 0.08401
|
|
160 8PZ 2.04939 2.04939 0.00000 -1.91201 -3.14368
|
|
161 9PX 0.00000 0.33561 0.33561 0.87410 -1.59713
|
|
162 9PY 0.33561 0.00000 -0.33561 -1.82020 0.04157
|
|
163 9PZ 0.33561 0.33561 0.00000 -0.94610 -1.55556
|
|
164 10D 0 0.13442 0.13442 0.00000 -0.02792 -0.04591
|
|
165 10D+1 -0.08432 0.00000 0.08432 0.05781 -0.00132
|
|
166 10D-1 0.00000 -0.08432 -0.08432 -0.02776 0.05073
|
|
167 10D+2 0.07761 -0.07761 -0.15522 -0.04591 0.02792
|
|
168 10D-2 -0.08432 -0.08432 0.00000 0.03005 0.04941
|
|
169 11D 0 -1.10750 -1.10750 0.00000 0.34183 0.56202
|
|
170 11D+1 0.74353 0.00000 -0.74353 -0.66283 0.01514
|
|
171 11D-1 0.00000 0.74353 0.74353 0.31830 -0.58160
|
|
172 11D+2 -0.63941 0.63941 1.27883 0.56202 -0.34183
|
|
173 11D-2 0.74353 0.74353 0.00000 -0.34452 -0.56646
|
|
174 12D 0 -0.64677 -0.64677 0.00000 0.98700 1.62280
|
|
175 12D+1 0.34352 0.00000 -0.34352 -1.59407 0.03640
|
|
176 12D-1 0.00000 0.34352 0.34352 0.76551 -1.39871
|
|
177 12D+2 -0.37341 0.37341 0.74683 1.62280 -0.98700
|
|
178 12D-2 0.34352 0.34352 0.00000 -0.82856 -1.36230
|
|
179 13F 0 -0.02896 -0.02896 0.00000 -0.02102 -0.03456
|
|
180 13F+1 0.00709 0.02437 0.01109 -0.02567 0.01419
|
|
181 13F-1 0.02437 0.00709 -0.01109 0.02441 -0.01626
|
|
182 13F+2 -0.00840 0.00840 0.00897 0.01697 -0.01032
|
|
183 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
184 13F+3 0.00550 -0.01775 -0.02803 0.00468 -0.03390
|
|
185 13F-3 0.01775 -0.00550 -0.02803 0.03225 0.01143
|
|
186 14F 0 0.22022 0.22022 0.00000 0.00231 0.00379
|
|
187 14F+1 -0.40053 -0.39737 0.12766 0.65871 0.35741
|
|
188 14F-1 -0.39737 -0.40053 -0.12766 0.01439 0.74929
|
|
189 14F+2 0.33206 -0.33206 -0.50663 -0.80992 0.49260
|
|
190 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
191 14F+3 -0.31025 -0.02925 0.37744 0.50754 0.28177
|
|
192 14F-3 0.02925 0.31025 0.37744 -0.01676 -0.58027
|
|
193 15G 0 0.01957 0.01957 0.00000 -0.00168 -0.00276
|
|
194 15G+1 0.00175 0.00270 -0.00465 -0.00767 -0.02966
|
|
195 15G-1 0.00270 0.00175 0.00465 -0.02281 -0.02045
|
|
196 15G+2 -0.01750 0.01750 0.03501 0.00428 -0.00260
|
|
197 15G-2 -0.00906 -0.00906 0.00000 0.01027 0.01689
|
|
198 15G+3 0.00902 -0.00102 -0.00792 -0.01823 0.01169
|
|
199 15G-3 0.00102 -0.00902 -0.00792 -0.01877 0.01081
|
|
200 15G+4 -0.02315 -0.02315 0.00000 0.00199 0.00327
|
|
201 15G-4 0.00155 -0.00155 0.00289 0.02724 -0.01657
|
|
202 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
203 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
204 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
205 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
206 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
207 6PX 0.00000 0.00475 -0.00475 -0.04765 0.08706
|
|
208 6PY 0.00475 0.00000 -0.00475 -0.09922 0.00227
|
|
209 6PZ -0.00475 0.00475 0.00000 0.05157 0.08479
|
|
210 7PX 0.00000 -0.02617 0.02617 0.49773 -0.90943
|
|
211 7PY -0.02617 0.00000 0.02617 1.03645 -0.02367
|
|
212 7PZ 0.02617 -0.02617 0.00000 -0.53873 -0.88576
|
|
213 8PX 0.00000 -2.04939 2.04939 -1.76650 3.22769
|
|
214 8PY -2.04939 0.00000 2.04939 -3.67851 0.08401
|
|
215 8PZ 2.04939 -2.04939 0.00000 1.91201 3.14368
|
|
216 9PX 0.00000 -0.33561 0.33561 -0.87410 1.59713
|
|
217 9PY -0.33561 0.00000 0.33561 -1.82020 0.04157
|
|
218 9PZ 0.33561 -0.33561 0.00000 0.94610 1.55556
|
|
219 10D 0 -0.13442 0.13442 0.00000 -0.02792 -0.04591
|
|
220 10D+1 0.08432 0.00000 -0.08432 0.05781 -0.00132
|
|
221 10D-1 0.00000 0.08432 -0.08432 0.02776 -0.05073
|
|
222 10D+2 -0.07761 -0.07761 0.15522 -0.04591 0.02792
|
|
223 10D-2 -0.08432 0.08432 0.00000 -0.03005 -0.04941
|
|
224 11D 0 1.10750 -1.10750 0.00000 0.34183 0.56202
|
|
225 11D+1 -0.74353 0.00000 0.74353 -0.66283 0.01514
|
|
226 11D-1 0.00000 -0.74353 0.74353 -0.31830 0.58160
|
|
227 11D+2 0.63941 0.63941 -1.27883 0.56202 -0.34183
|
|
228 11D-2 0.74353 -0.74353 0.00000 0.34452 0.56646
|
|
229 12D 0 0.64677 -0.64677 0.00000 0.98700 1.62280
|
|
230 12D+1 -0.34352 0.00000 0.34352 -1.59407 0.03640
|
|
231 12D-1 0.00000 -0.34352 0.34352 -0.76551 1.39871
|
|
232 12D+2 0.37341 0.37341 -0.74683 1.62280 -0.98700
|
|
233 12D-2 0.34352 -0.34352 0.00000 0.82856 1.36230
|
|
234 13F 0 -0.02896 0.02896 0.00000 0.02102 0.03456
|
|
235 13F+1 0.00709 -0.02437 0.01109 0.02567 -0.01419
|
|
236 13F-1 -0.02437 0.00709 0.01109 0.02441 -0.01626
|
|
237 13F+2 -0.00840 -0.00840 0.00897 -0.01697 0.01032
|
|
238 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 13F+3 0.00550 0.01775 -0.02803 -0.00468 0.03390
|
|
240 13F-3 -0.01775 -0.00550 0.02803 0.03225 0.01143
|
|
241 14F 0 0.22022 -0.22022 0.00000 -0.00231 -0.00379
|
|
242 14F+1 -0.40053 0.39737 0.12766 -0.65871 -0.35741
|
|
243 14F-1 0.39737 -0.40053 0.12766 0.01439 0.74929
|
|
244 14F+2 0.33206 0.33206 -0.50663 0.80992 -0.49260
|
|
245 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
246 14F+3 -0.31025 0.02925 0.37744 -0.50754 -0.28177
|
|
247 14F-3 -0.02925 0.31025 -0.37744 -0.01676 -0.58027
|
|
248 15G 0 -0.01957 0.01957 0.00000 -0.00168 -0.00276
|
|
249 15G+1 -0.00175 0.00270 0.00465 -0.00767 -0.02966
|
|
250 15G-1 0.00270 -0.00175 0.00465 0.02281 0.02045
|
|
251 15G+2 0.01750 0.01750 -0.03501 0.00428 -0.00260
|
|
252 15G-2 -0.00906 0.00906 0.00000 -0.01027 -0.01689
|
|
253 15G+3 -0.00902 -0.00102 0.00792 -0.01823 0.01169
|
|
254 15G-3 0.00102 0.00902 -0.00792 0.01877 -0.01081
|
|
255 15G+4 0.02315 -0.02315 0.00000 0.00199 0.00327
|
|
256 15G-4 0.00155 0.00155 0.00289 -0.02724 0.01657
|
|
257 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
260 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
261 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
262 6PX 0.00000 0.00475 0.00475 0.04765 -0.08706
|
|
263 6PY 0.00475 0.00000 0.00475 0.09922 -0.00227
|
|
264 6PZ 0.00475 -0.00475 0.00000 0.05157 0.08479
|
|
265 7PX 0.00000 -0.02617 -0.02617 -0.49773 0.90943
|
|
266 7PY -0.02617 0.00000 -0.02617 -1.03645 0.02367
|
|
267 7PZ -0.02617 0.02617 0.00000 -0.53873 -0.88576
|
|
268 8PX 0.00000 -2.04939 -2.04939 1.76650 -3.22769
|
|
269 8PY -2.04939 0.00000 -2.04939 3.67851 -0.08401
|
|
270 8PZ -2.04939 2.04939 0.00000 1.91201 3.14368
|
|
271 9PX 0.00000 -0.33561 -0.33561 0.87410 -1.59713
|
|
272 9PY -0.33561 0.00000 -0.33561 1.82020 -0.04157
|
|
273 9PZ -0.33561 0.33561 0.00000 0.94610 1.55556
|
|
274 10D 0 0.13442 -0.13442 0.00000 -0.02792 -0.04591
|
|
275 10D+1 0.08432 0.00000 0.08432 -0.05781 0.00132
|
|
276 10D-1 0.00000 0.08432 0.08432 -0.02776 0.05073
|
|
277 10D+2 0.07761 0.07761 0.15522 -0.04591 0.02792
|
|
278 10D-2 0.08432 -0.08432 0.00000 -0.03005 -0.04941
|
|
279 11D 0 -1.10750 1.10750 0.00000 0.34183 0.56202
|
|
280 11D+1 -0.74353 0.00000 -0.74353 0.66283 -0.01514
|
|
281 11D-1 0.00000 -0.74353 -0.74353 0.31830 -0.58160
|
|
282 11D+2 -0.63941 -0.63941 -1.27883 0.56202 -0.34183
|
|
283 11D-2 -0.74353 0.74353 0.00000 0.34452 0.56646
|
|
284 12D 0 -0.64677 0.64677 0.00000 0.98700 1.62280
|
|
285 12D+1 -0.34352 0.00000 -0.34352 1.59407 -0.03640
|
|
286 12D-1 0.00000 -0.34352 -0.34352 0.76551 -1.39871
|
|
287 12D+2 -0.37341 -0.37341 -0.74683 1.62280 -0.98700
|
|
288 12D-2 -0.34352 0.34352 0.00000 0.82856 1.36230
|
|
289 13F 0 0.02896 -0.02896 0.00000 0.02102 0.03456
|
|
290 13F+1 0.00709 -0.02437 -0.01109 -0.02567 0.01419
|
|
291 13F-1 -0.02437 0.00709 -0.01109 -0.02441 0.01626
|
|
292 13F+2 0.00840 0.00840 0.00897 -0.01697 0.01032
|
|
293 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
294 13F+3 0.00550 0.01775 0.02803 0.00468 -0.03390
|
|
295 13F-3 -0.01775 -0.00550 -0.02803 -0.03225 -0.01143
|
|
296 14F 0 -0.22022 0.22022 0.00000 -0.00231 -0.00379
|
|
297 14F+1 -0.40053 0.39737 -0.12766 0.65871 0.35741
|
|
298 14F-1 0.39737 -0.40053 -0.12766 -0.01439 -0.74929
|
|
299 14F+2 -0.33206 -0.33206 -0.50663 0.80992 -0.49260
|
|
300 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
301 14F+3 -0.31025 0.02925 -0.37744 0.50754 0.28177
|
|
302 14F-3 -0.02925 0.31025 0.37744 0.01676 0.58027
|
|
303 15G 0 0.01957 -0.01957 0.00000 -0.00168 -0.00276
|
|
304 15G+1 -0.00175 0.00270 -0.00465 0.00767 0.02966
|
|
305 15G-1 0.00270 -0.00175 -0.00465 -0.02281 -0.02045
|
|
306 15G+2 -0.01750 -0.01750 -0.03501 0.00428 -0.00260
|
|
307 15G-2 0.00906 -0.00906 0.00000 -0.01027 -0.01689
|
|
308 15G+3 -0.00902 -0.00102 -0.00792 0.01823 -0.01169
|
|
309 15G-3 0.00102 0.00902 0.00792 -0.01877 0.01081
|
|
310 15G+4 -0.02315 0.02315 0.00000 0.00199 0.00327
|
|
311 15G-4 -0.00155 -0.00155 0.00289 -0.02724 0.01657
|
|
171 172 173 174 175
|
|
(T2)--V (T2)--V (T2)--V (A1)--V (T1)--V
|
|
Eigenvalues -- 8.18590 8.18590 8.18590 8.22337 9.50030
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.05512 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.01393 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -1.87580 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 10.39826 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 5.72841 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 2.20566 0.00000
|
|
7 7PX 0.00000 0.00000 0.29915 0.00000 0.00000
|
|
8 7PY 0.00000 0.29915 0.00000 0.00000 0.00000
|
|
9 7PZ 0.29915 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 -3.46034 0.00000 0.00000
|
|
11 8PY 0.00000 -3.46034 0.00000 0.00000 0.00000
|
|
12 8PZ -3.46034 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 38.30874 0.00000 0.00000
|
|
14 9PY 0.00000 38.30874 0.00000 0.00000 0.00000
|
|
15 9PZ 38.30874 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 12.68296 0.00000 0.00000
|
|
17 10PY 0.00000 12.68296 0.00000 0.00000 0.00000
|
|
18 10PZ 12.68296 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.29109 0.00000 0.00000
|
|
20 11PY 0.00000 0.29109 0.00000 0.00000 0.00000
|
|
21 11PZ 0.29109 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 -0.22833 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 -0.22833 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 -0.22833 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 1.22941 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 1.22941 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 1.22941 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 10.51507 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 10.51507 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 10.51507 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 2.55851 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 2.55851 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 2.55851 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 -0.10802 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.06615 0.00000 0.00000
|
|
44 16F-1 0.00000 0.06615 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 -0.19948
|
|
46 16F-2 0.00000 0.00000 0.00000 0.07142 0.00000
|
|
47 16F+3 0.00000 0.00000 -0.08540 0.00000 0.00000
|
|
48 16F-3 0.00000 0.08540 0.00000 0.00000 0.00000
|
|
49 17F 0 -0.26337 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.16128 0.00000 0.00000
|
|
51 17F-1 0.00000 0.16128 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 -0.15395
|
|
53 17F-2 0.00000 0.00000 0.00000 -1.01825 0.00000
|
|
54 17F+3 0.00000 0.00000 -0.20821 0.00000 0.00000
|
|
55 17F-3 0.00000 0.20821 0.00000 0.00000 0.00000
|
|
56 18F 0 0.12679 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 -0.07764 0.00000 0.00000
|
|
58 18F-1 0.00000 -0.07764 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 -0.17797
|
|
60 18F-2 0.00000 0.00000 0.00000 -1.01633 0.00000
|
|
61 18F+3 0.00000 0.00000 0.10023 0.00000 0.00000
|
|
62 18F-3 0.00000 -0.10023 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 -0.26753 0.00000
|
|
64 19G+1 0.00000 -0.09113 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 -0.09113 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.25776 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 -0.24111 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.24111 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 -0.22611 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 -0.11555
|
|
72 20G 0 0.00000 0.00000 0.00000 1.10915 0.00000
|
|
73 20G+1 0.00000 -0.81225 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 -0.81225 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 2.29738 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 -2.14901 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 2.14901 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.93740 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 -1.16894
|
|
81 21H 0 -0.18155 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 -0.20289 0.00000 0.00000
|
|
83 21H-1 0.00000 -0.20289 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 1.21233
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 -0.06476 0.00000 0.00000
|
|
87 21H-3 0.00000 0.06476 0.00000 0.00000 0.00000
|
|
88 21H+4 -0.20075 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 -0.16705 0.00000 0.00000
|
|
91 21H-5 0.00000 -0.16705 0.00000 0.00000 0.00000
|
|
92 2 H 1S 0.02183 0.02183 0.02183 0.09751 0.00000
|
|
93 2S 1.42132 1.42132 1.42132 1.80641 0.00000
|
|
94 3S -17.26512 -17.26512 -17.26512 -2.21694 0.00000
|
|
95 4S -7.75192 -7.75192 -7.75192 -2.22615 0.00000
|
|
96 5S 0.17134 0.17134 0.17134 0.01268 0.00000
|
|
97 6PX 0.07966 0.07966 -0.00535 0.09292 -0.00186
|
|
98 6PY 0.07966 -0.00535 0.07966 0.09292 0.00186
|
|
99 6PZ -0.00535 0.07966 0.07966 0.09292 0.00000
|
|
100 7PX -0.97286 -0.97286 -0.10562 -0.90807 0.07141
|
|
101 7PY -0.97286 -0.10562 -0.97286 -0.90807 -0.07141
|
|
102 7PZ -0.10562 -0.97286 -0.97286 -0.90807 0.00000
|
|
103 8PX 7.13491 7.13491 3.12449 1.69439 0.30249
|
|
104 8PY 7.13491 3.12449 7.13491 1.69439 -0.30249
|
|
105 8PZ 3.12449 7.13491 7.13491 1.69439 0.00000
|
|
106 9PX 2.88801 2.88801 1.61268 0.70214 0.03414
|
|
107 9PY 2.88801 1.61268 2.88801 0.70214 -0.03414
|
|
108 9PZ 1.61268 2.88801 2.88801 0.70214 0.00000
|
|
109 10D 0 -0.05788 0.02894 0.02894 0.00000 0.00000
|
|
110 10D+1 0.04372 0.10532 0.04372 0.02207 0.05530
|
|
111 10D-1 0.04372 0.04372 0.10532 0.02207 -0.05530
|
|
112 10D+2 0.00000 0.05012 -0.05012 0.00000 -0.00081
|
|
113 10D-2 0.10532 0.04372 0.04372 0.02207 0.00000
|
|
114 11D 0 0.71421 -0.35710 -0.35710 0.00000 0.00000
|
|
115 11D+1 -0.52649 -1.33900 -0.52649 -0.20405 -0.37132
|
|
116 11D-1 -0.52649 -0.52649 -1.33900 -0.20405 0.37132
|
|
117 11D+2 0.00000 -0.61852 0.61852 0.00000 0.02965
|
|
118 11D-2 -1.33900 -0.52649 -0.52649 -0.20405 0.00000
|
|
119 12D 0 1.16181 -0.58090 -0.58090 0.00000 0.00000
|
|
120 12D+1 -0.77389 -2.45598 -0.77389 -0.68512 -0.16292
|
|
121 12D-1 -0.77389 -0.77389 -2.45598 -0.68512 0.16292
|
|
122 12D+2 0.00000 -1.00615 1.00615 0.00000 0.03339
|
|
123 12D-2 -2.45598 -0.77389 -0.77389 -0.68512 0.00000
|
|
124 13F 0 -0.01931 0.00351 0.00351 0.00852 0.00000
|
|
125 13F+1 0.01286 -0.01716 0.01182 -0.00522 -0.03527
|
|
126 13F-1 0.01286 0.01182 -0.01716 -0.00522 0.03527
|
|
127 13F+2 0.00000 -0.01898 0.01898 0.00000 -0.09593
|
|
128 13F-2 0.03423 0.03423 0.03423 0.00095 0.00000
|
|
129 13F+3 0.01440 -0.00885 -0.01526 0.00674 0.03953
|
|
130 13F-3 -0.01440 0.01526 0.00885 -0.00674 0.03953
|
|
131 14F 0 -0.17999 -0.20036 -0.20036 -0.19987 0.00000
|
|
132 14F+1 -0.36049 0.60588 0.11022 0.12239 0.26999
|
|
133 14F-1 -0.36049 0.11022 0.60588 0.12239 -0.26999
|
|
134 14F+2 0.00000 0.61118 -0.61118 0.00000 0.26594
|
|
135 14F-2 0.25805 0.25805 0.25805 0.20336 0.00000
|
|
136 14F+3 -0.53267 0.21587 -0.14229 -0.15801 -0.15665
|
|
137 14F-3 0.53267 0.14229 -0.21587 0.15801 -0.15665
|
|
138 15G 0 0.00357 0.00631 0.00631 0.00646 0.00000
|
|
139 15G+1 0.03126 0.00518 -0.00430 0.00422 -0.02639
|
|
140 15G-1 0.03126 -0.00430 0.00518 0.00422 0.02639
|
|
141 15G+2 0.00000 -0.00245 0.00245 0.00000 0.01086
|
|
142 15G-2 -0.01464 -0.03811 -0.03811 -0.01194 0.00000
|
|
143 15G+3 0.02893 0.01369 0.04237 0.01117 0.01722
|
|
144 15G-3 -0.02893 -0.04237 -0.01369 -0.01117 0.01722
|
|
145 15G+4 0.00672 0.00348 0.00348 0.00546 0.00000
|
|
146 15G-4 0.00000 -0.01901 0.01901 0.00000 -0.01521
|
|
147 3 H 1S 0.02183 -0.02183 -0.02183 0.09751 0.00000
|
|
148 2S 1.42132 -1.42132 -1.42132 1.80641 0.00000
|
|
149 3S -17.26512 17.26512 17.26512 -2.21694 0.00000
|
|
150 4S -7.75192 7.75192 7.75192 -2.22615 0.00000
|
|
151 5S 0.17134 -0.17134 -0.17134 0.01268 0.00000
|
|
152 6PX -0.07966 0.07966 -0.00535 -0.09292 0.00186
|
|
153 6PY -0.07966 -0.00535 0.07966 -0.09292 -0.00186
|
|
154 6PZ -0.00535 -0.07966 -0.07966 0.09292 0.00000
|
|
155 7PX 0.97286 -0.97286 -0.10562 0.90807 -0.07141
|
|
156 7PY 0.97286 -0.10562 -0.97286 0.90807 0.07141
|
|
157 7PZ -0.10562 0.97286 0.97286 -0.90807 0.00000
|
|
158 8PX -7.13491 7.13491 3.12449 -1.69439 -0.30249
|
|
159 8PY -7.13491 3.12449 7.13491 -1.69439 0.30249
|
|
160 8PZ 3.12449 -7.13491 -7.13491 1.69439 0.00000
|
|
161 9PX -2.88801 2.88801 1.61268 -0.70214 -0.03414
|
|
162 9PY -2.88801 1.61268 2.88801 -0.70214 0.03414
|
|
163 9PZ 1.61268 -2.88801 -2.88801 0.70214 0.00000
|
|
164 10D 0 -0.05788 -0.02894 -0.02894 0.00000 0.00000
|
|
165 10D+1 -0.04372 0.10532 0.04372 -0.02207 -0.05530
|
|
166 10D-1 -0.04372 0.04372 0.10532 -0.02207 0.05530
|
|
167 10D+2 0.00000 -0.05012 0.05012 0.00000 -0.00081
|
|
168 10D-2 0.10532 -0.04372 -0.04372 0.02207 0.00000
|
|
169 11D 0 0.71421 0.35710 0.35710 0.00000 0.00000
|
|
170 11D+1 0.52649 -1.33900 -0.52649 0.20405 0.37132
|
|
171 11D-1 0.52649 -0.52649 -1.33900 0.20405 -0.37132
|
|
172 11D+2 0.00000 0.61852 -0.61852 0.00000 0.02965
|
|
173 11D-2 -1.33900 0.52649 0.52649 -0.20405 0.00000
|
|
174 12D 0 1.16181 0.58090 0.58090 0.00000 0.00000
|
|
175 12D+1 0.77389 -2.45598 -0.77389 0.68512 0.16292
|
|
176 12D-1 0.77389 -0.77389 -2.45598 0.68512 -0.16292
|
|
177 12D+2 0.00000 1.00615 -1.00615 0.00000 0.03339
|
|
178 12D-2 -2.45598 0.77389 0.77389 -0.68512 0.00000
|
|
179 13F 0 -0.01931 -0.00351 -0.00351 0.00852 0.00000
|
|
180 13F+1 -0.01286 -0.01716 0.01182 0.00522 0.03527
|
|
181 13F-1 -0.01286 0.01182 -0.01716 0.00522 -0.03527
|
|
182 13F+2 0.00000 0.01898 -0.01898 0.00000 -0.09593
|
|
183 13F-2 0.03423 -0.03423 -0.03423 0.00095 0.00000
|
|
184 13F+3 -0.01440 -0.00885 -0.01526 -0.00674 -0.03953
|
|
185 13F-3 0.01440 0.01526 0.00885 0.00674 -0.03953
|
|
186 14F 0 -0.17999 0.20036 0.20036 -0.19987 0.00000
|
|
187 14F+1 0.36049 0.60588 0.11022 -0.12239 -0.26999
|
|
188 14F-1 0.36049 0.11022 0.60588 -0.12239 0.26999
|
|
189 14F+2 0.00000 -0.61118 0.61118 0.00000 0.26594
|
|
190 14F-2 0.25805 -0.25805 -0.25805 0.20336 0.00000
|
|
191 14F+3 0.53267 0.21587 -0.14229 0.15801 0.15665
|
|
192 14F-3 -0.53267 0.14229 -0.21587 -0.15801 0.15665
|
|
193 15G 0 0.00357 -0.00631 -0.00631 0.00646 0.00000
|
|
194 15G+1 -0.03126 0.00518 -0.00430 -0.00422 0.02639
|
|
195 15G-1 -0.03126 -0.00430 0.00518 -0.00422 -0.02639
|
|
196 15G+2 0.00000 0.00245 -0.00245 0.00000 0.01086
|
|
197 15G-2 -0.01464 0.03811 0.03811 -0.01194 0.00000
|
|
198 15G+3 -0.02893 0.01369 0.04237 -0.01117 -0.01722
|
|
199 15G-3 0.02893 -0.04237 -0.01369 0.01117 -0.01722
|
|
200 15G+4 0.00672 -0.00348 -0.00348 0.00546 0.00000
|
|
201 15G-4 0.00000 0.01901 -0.01901 0.00000 -0.01521
|
|
202 4 H 1S -0.02183 -0.02183 0.02183 0.09751 0.00000
|
|
203 2S -1.42132 -1.42132 1.42132 1.80641 0.00000
|
|
204 3S 17.26512 17.26512 -17.26512 -2.21694 0.00000
|
|
205 4S 7.75192 7.75192 -7.75192 -2.22615 0.00000
|
|
206 5S -0.17134 -0.17134 0.17134 0.01268 0.00000
|
|
207 6PX -0.07966 -0.07966 -0.00535 0.09292 0.00186
|
|
208 6PY 0.07966 -0.00535 -0.07966 -0.09292 0.00186
|
|
209 6PZ -0.00535 0.07966 -0.07966 -0.09292 0.00000
|
|
210 7PX 0.97286 0.97286 -0.10562 -0.90807 -0.07141
|
|
211 7PY -0.97286 -0.10562 0.97286 0.90807 -0.07141
|
|
212 7PZ -0.10562 -0.97286 0.97286 0.90807 0.00000
|
|
213 8PX -7.13491 -7.13491 3.12449 1.69439 -0.30249
|
|
214 8PY 7.13491 3.12449 -7.13491 -1.69439 -0.30249
|
|
215 8PZ 3.12449 7.13491 -7.13491 -1.69439 0.00000
|
|
216 9PX -2.88801 -2.88801 1.61268 0.70214 -0.03414
|
|
217 9PY 2.88801 1.61268 -2.88801 -0.70214 -0.03414
|
|
218 9PZ 1.61268 2.88801 -2.88801 -0.70214 0.00000
|
|
219 10D 0 0.05788 -0.02894 0.02894 0.00000 0.00000
|
|
220 10D+1 0.04372 0.10532 -0.04372 -0.02207 0.05530
|
|
221 10D-1 -0.04372 -0.04372 0.10532 0.02207 0.05530
|
|
222 10D+2 0.00000 -0.05012 -0.05012 0.00000 0.00081
|
|
223 10D-2 0.10532 0.04372 -0.04372 -0.02207 0.00000
|
|
224 11D 0 -0.71421 0.35710 -0.35710 0.00000 0.00000
|
|
225 11D+1 -0.52649 -1.33900 0.52649 0.20405 -0.37132
|
|
226 11D-1 0.52649 0.52649 -1.33900 -0.20405 -0.37132
|
|
227 11D+2 0.00000 0.61852 0.61852 0.00000 -0.02965
|
|
228 11D-2 -1.33900 -0.52649 0.52649 0.20405 0.00000
|
|
229 12D 0 -1.16181 0.58090 -0.58090 0.00000 0.00000
|
|
230 12D+1 -0.77389 -2.45598 0.77389 0.68512 -0.16292
|
|
231 12D-1 0.77389 0.77389 -2.45598 -0.68512 -0.16292
|
|
232 12D+2 0.00000 1.00615 1.00615 0.00000 -0.03339
|
|
233 12D-2 -2.45598 -0.77389 0.77389 0.68512 0.00000
|
|
234 13F 0 -0.01931 0.00351 -0.00351 -0.00852 0.00000
|
|
235 13F+1 -0.01286 0.01716 0.01182 -0.00522 0.03527
|
|
236 13F-1 0.01286 0.01182 0.01716 0.00522 0.03527
|
|
237 13F+2 0.00000 -0.01898 -0.01898 0.00000 -0.09593
|
|
238 13F-2 -0.03423 -0.03423 0.03423 0.00095 0.00000
|
|
239 13F+3 -0.01440 0.00885 -0.01526 0.00674 -0.03953
|
|
240 13F-3 -0.01440 0.01526 -0.00885 0.00674 0.03953
|
|
241 14F 0 -0.17999 -0.20036 0.20036 0.19987 0.00000
|
|
242 14F+1 0.36049 -0.60588 0.11022 0.12239 -0.26999
|
|
243 14F-1 -0.36049 0.11022 -0.60588 -0.12239 -0.26999
|
|
244 14F+2 0.00000 0.61118 0.61118 0.00000 0.26594
|
|
245 14F-2 -0.25805 -0.25805 0.25805 0.20336 0.00000
|
|
246 14F+3 0.53267 -0.21587 -0.14229 -0.15801 0.15665
|
|
247 14F-3 0.53267 0.14229 0.21587 -0.15801 -0.15665
|
|
248 15G 0 -0.00357 -0.00631 0.00631 0.00646 0.00000
|
|
249 15G+1 0.03126 0.00518 0.00430 -0.00422 -0.02639
|
|
250 15G-1 -0.03126 0.00430 0.00518 0.00422 -0.02639
|
|
251 15G+2 0.00000 0.00245 0.00245 0.00000 -0.01086
|
|
252 15G-2 -0.01464 -0.03811 0.03811 0.01194 0.00000
|
|
253 15G+3 0.02893 0.01369 -0.04237 -0.01117 0.01722
|
|
254 15G-3 0.02893 0.04237 -0.01369 -0.01117 -0.01722
|
|
255 15G+4 -0.00672 -0.00348 0.00348 0.00546 0.00000
|
|
256 15G-4 0.00000 -0.01901 -0.01901 0.00000 -0.01521
|
|
257 5 H 1S -0.02183 0.02183 -0.02183 0.09751 0.00000
|
|
258 2S -1.42132 1.42132 -1.42132 1.80641 0.00000
|
|
259 3S 17.26512 -17.26512 17.26512 -2.21694 0.00000
|
|
260 4S 7.75192 -7.75192 7.75192 -2.22615 0.00000
|
|
261 5S -0.17134 0.17134 -0.17134 0.01268 0.00000
|
|
262 6PX 0.07966 -0.07966 -0.00535 -0.09292 -0.00186
|
|
263 6PY -0.07966 -0.00535 -0.07966 0.09292 -0.00186
|
|
264 6PZ -0.00535 -0.07966 0.07966 -0.09292 0.00000
|
|
265 7PX -0.97286 0.97286 -0.10562 0.90807 0.07141
|
|
266 7PY 0.97286 -0.10562 0.97286 -0.90807 0.07141
|
|
267 7PZ -0.10562 0.97286 -0.97286 0.90807 0.00000
|
|
268 8PX 7.13491 -7.13491 3.12449 -1.69439 0.30249
|
|
269 8PY -7.13491 3.12449 -7.13491 1.69439 0.30249
|
|
270 8PZ 3.12449 -7.13491 7.13491 -1.69439 0.00000
|
|
271 9PX 2.88801 -2.88801 1.61268 -0.70214 0.03414
|
|
272 9PY -2.88801 1.61268 -2.88801 0.70214 0.03414
|
|
273 9PZ 1.61268 -2.88801 2.88801 -0.70214 0.00000
|
|
274 10D 0 0.05788 0.02894 -0.02894 0.00000 0.00000
|
|
275 10D+1 -0.04372 0.10532 -0.04372 0.02207 -0.05530
|
|
276 10D-1 0.04372 -0.04372 0.10532 -0.02207 -0.05530
|
|
277 10D+2 0.00000 0.05012 0.05012 0.00000 0.00081
|
|
278 10D-2 0.10532 -0.04372 0.04372 -0.02207 0.00000
|
|
279 11D 0 -0.71421 -0.35710 0.35710 0.00000 0.00000
|
|
280 11D+1 0.52649 -1.33900 0.52649 -0.20405 0.37132
|
|
281 11D-1 -0.52649 0.52649 -1.33900 0.20405 0.37132
|
|
282 11D+2 0.00000 -0.61852 -0.61852 0.00000 -0.02965
|
|
283 11D-2 -1.33900 0.52649 -0.52649 0.20405 0.00000
|
|
284 12D 0 -1.16181 -0.58090 0.58090 0.00000 0.00000
|
|
285 12D+1 0.77389 -2.45598 0.77389 -0.68512 0.16292
|
|
286 12D-1 -0.77389 0.77389 -2.45598 0.68512 0.16292
|
|
287 12D+2 0.00000 -1.00615 -1.00615 0.00000 -0.03339
|
|
288 12D-2 -2.45598 0.77389 -0.77389 0.68512 0.00000
|
|
289 13F 0 -0.01931 -0.00351 0.00351 -0.00852 0.00000
|
|
290 13F+1 0.01286 0.01716 0.01182 0.00522 -0.03527
|
|
291 13F-1 -0.01286 0.01182 0.01716 -0.00522 -0.03527
|
|
292 13F+2 0.00000 0.01898 0.01898 0.00000 -0.09593
|
|
293 13F-2 -0.03423 0.03423 -0.03423 0.00095 0.00000
|
|
294 13F+3 0.01440 0.00885 -0.01526 -0.00674 0.03953
|
|
295 13F-3 0.01440 0.01526 -0.00885 -0.00674 -0.03953
|
|
296 14F 0 -0.17999 0.20036 -0.20036 0.19987 0.00000
|
|
297 14F+1 -0.36049 -0.60588 0.11022 -0.12239 0.26999
|
|
298 14F-1 0.36049 0.11022 -0.60588 0.12239 0.26999
|
|
299 14F+2 0.00000 -0.61118 -0.61118 0.00000 0.26594
|
|
300 14F-2 -0.25805 0.25805 -0.25805 0.20336 0.00000
|
|
301 14F+3 -0.53267 -0.21587 -0.14229 0.15801 -0.15665
|
|
302 14F-3 -0.53267 0.14229 0.21587 0.15801 0.15665
|
|
303 15G 0 -0.00357 0.00631 -0.00631 0.00646 0.00000
|
|
304 15G+1 -0.03126 0.00518 0.00430 0.00422 0.02639
|
|
305 15G-1 0.03126 0.00430 0.00518 -0.00422 0.02639
|
|
306 15G+2 0.00000 -0.00245 -0.00245 0.00000 -0.01086
|
|
307 15G-2 -0.01464 0.03811 -0.03811 0.01194 0.00000
|
|
308 15G+3 -0.02893 0.01369 -0.04237 0.01117 -0.01722
|
|
309 15G-3 -0.02893 0.04237 -0.01369 0.01117 0.01722
|
|
310 15G+4 -0.00672 0.00348 -0.00348 0.00546 0.00000
|
|
311 15G-4 0.00000 0.01901 0.01901 0.00000 -0.01521
|
|
176 177 178 179 180
|
|
(T1)--V (T1)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 9.50030 9.50030 9.61573 9.61573 9.61573
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 -0.65861
|
|
8 7PY 0.00000 0.00000 0.00000 -0.65861 0.00000
|
|
9 7PZ 0.00000 0.00000 -0.65861 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.52271
|
|
11 8PY 0.00000 0.00000 0.00000 0.52271 0.00000
|
|
12 8PZ 0.00000 0.00000 0.52271 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 4.35675
|
|
14 9PY 0.00000 0.00000 0.00000 4.35675 0.00000
|
|
15 9PZ 0.00000 0.00000 4.35675 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 3.20171
|
|
17 10PY 0.00000 0.00000 0.00000 3.20171 0.00000
|
|
18 10PZ 0.00000 0.00000 3.20171 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 -0.19034
|
|
20 11PY 0.00000 0.00000 0.00000 -0.19034 0.00000
|
|
21 11PZ 0.00000 0.00000 -0.19034 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 0.16544 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.16544
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.16544 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 0.07806 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.07806
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.07806 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 3.44174 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 3.44174
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 3.44174 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 0.76825 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.76825
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.76825 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.26004 0.00000 0.00000
|
|
43 16F+1 0.00000 0.15770 0.00000 0.00000 -0.15924
|
|
44 16F-1 0.15770 0.00000 0.00000 -0.15924 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 0.12215 0.00000 0.00000 0.20558
|
|
48 16F-3 -0.12215 0.00000 0.00000 -0.20558 0.00000
|
|
49 17F 0 0.00000 0.00000 -0.85256 0.00000 0.00000
|
|
50 17F+1 0.00000 0.12171 0.00000 0.00000 0.52208
|
|
51 17F-1 0.12171 0.00000 0.00000 0.52208 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 0.09428 0.00000 0.00000 -0.67400
|
|
55 17F-3 -0.09428 0.00000 0.00000 0.67400 0.00000
|
|
56 18F 0 0.00000 0.00000 -0.57778 0.00000 0.00000
|
|
57 18F+1 0.00000 0.14070 0.00000 0.00000 0.35382
|
|
58 18F-1 0.14070 0.00000 0.00000 0.35382 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 0.10899 0.00000 0.00000 -0.45678
|
|
62 18F-3 -0.10899 0.00000 0.00000 0.45678 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.10809 0.00000 0.00000 0.12584 0.00000
|
|
65 19G-1 0.00000 0.10809 0.00000 0.00000 0.12584
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 -0.35592 0.00000 0.00000
|
|
68 19G+3 -0.04085 0.00000 0.00000 0.33293 0.00000
|
|
69 19G-3 0.00000 0.04085 0.00000 0.00000 -0.33293
|
|
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 1.09344 0.00000 0.00000 -0.53493 0.00000
|
|
74 20G-1 0.00000 1.09344 0.00000 0.00000 -0.53493
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 1.51302 0.00000 0.00000
|
|
77 20G+3 -0.41328 0.00000 0.00000 -1.41530 0.00000
|
|
78 20G-3 0.00000 0.41328 0.00000 0.00000 1.41530
|
|
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 -0.54322 0.00000 0.00000
|
|
82 21H+1 0.00000 0.80188 0.00000 0.00000 -0.89587
|
|
83 21H-1 0.80188 0.00000 0.00000 -0.89587 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 -0.37120 0.00000 0.00000 -0.59484
|
|
87 21H-3 0.37120 0.00000 0.00000 0.59484 0.00000
|
|
88 21H+4 0.00000 0.00000 -1.10484 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 -0.83003 0.00000 0.00000 -0.59947
|
|
91 21H-5 -0.83003 0.00000 0.00000 -0.59947 0.00000
|
|
92 2 H 1S 0.00000 0.00000 0.02148 0.02148 0.02148
|
|
93 2S 0.00000 0.00000 -0.94061 -0.94061 -0.94061
|
|
94 3S 0.00000 0.00000 -2.34058 -2.34058 -2.34058
|
|
95 4S 0.00000 0.00000 -1.99492 -1.99492 -1.99492
|
|
96 5S 0.00000 0.00000 0.18893 0.18893 0.18893
|
|
97 6PX -0.00186 0.00000 -0.03845 -0.03845 -0.02311
|
|
98 6PY 0.00000 -0.00186 -0.03845 -0.02311 -0.03845
|
|
99 6PZ 0.00186 0.00186 -0.02311 -0.03845 -0.03845
|
|
100 7PX 0.07141 0.00000 0.37589 0.37589 0.09278
|
|
101 7PY 0.00000 0.07141 0.37589 0.09278 0.37589
|
|
102 7PZ -0.07141 -0.07141 0.09278 0.37589 0.37589
|
|
103 8PX 0.30249 0.00000 0.61024 0.61024 0.61633
|
|
104 8PY 0.00000 0.30249 0.61024 0.61633 0.61024
|
|
105 8PZ -0.30249 -0.30249 0.61633 0.61024 0.61024
|
|
106 9PX 0.03414 0.00000 0.53194 0.53194 0.59846
|
|
107 9PY 0.00000 0.03414 0.53194 0.59846 0.53194
|
|
108 9PZ -0.03414 -0.03414 0.59846 0.53194 0.53194
|
|
109 10D 0 0.00070 0.00070 0.02173 -0.01086 -0.01086
|
|
110 10D+1 0.00000 -0.05530 -0.04319 -0.00578 -0.04319
|
|
111 10D-1 -0.05530 0.00000 -0.04319 -0.04319 -0.00578
|
|
112 10D+2 -0.00041 0.00041 0.00000 -0.01882 0.01882
|
|
113 10D-2 0.05530 0.05530 -0.00578 -0.04319 -0.04319
|
|
114 11D 0 -0.02568 -0.02568 0.02525 -0.01262 -0.01262
|
|
115 11D+1 0.00000 0.37132 -0.08061 -0.30453 -0.08061
|
|
116 11D-1 0.37132 0.00000 -0.08061 -0.08061 -0.30453
|
|
117 11D+2 0.01483 -0.01483 0.00000 -0.02186 0.02186
|
|
118 11D-2 -0.37132 -0.37132 -0.30453 -0.08061 -0.08061
|
|
119 12D 0 -0.02892 -0.02892 -0.07852 0.03926 0.03926
|
|
120 12D+1 0.00000 0.16292 -0.29584 -0.14936 -0.29584
|
|
121 12D-1 0.16292 0.00000 -0.29584 -0.29584 -0.14936
|
|
122 12D+2 0.01670 -0.01670 0.00000 0.06800 -0.06800
|
|
123 12D-2 -0.16292 -0.16292 -0.14936 -0.29584 -0.29584
|
|
124 13F 0 -0.05285 -0.05285 -0.04350 0.01911 0.01911
|
|
125 13F+1 -0.02946 0.07584 -0.00493 -0.01848 0.02664
|
|
126 13F-1 0.07584 -0.02946 -0.00493 0.02664 -0.01848
|
|
127 13F+2 -0.00368 0.00368 0.00000 -0.00857 0.00857
|
|
128 13F-2 0.00000 0.00000 -0.02484 -0.02484 -0.02484
|
|
129 13F+3 0.04403 0.05875 0.02036 0.00986 -0.03439
|
|
130 13F-3 -0.05875 -0.04403 -0.02036 0.03439 -0.00986
|
|
131 14F 0 0.28918 0.28918 -0.04959 -0.17812 -0.17812
|
|
132 14F+1 0.08418 -0.21025 0.10263 0.11553 0.03037
|
|
133 14F-1 -0.21025 0.08418 0.10263 0.03037 0.11553
|
|
134 14F+2 0.11752 -0.11752 0.00000 0.00816 -0.00816
|
|
135 14F-2 0.00000 0.00000 0.23458 0.23458 0.23458
|
|
136 14F+3 -0.30058 -0.16286 -0.14582 -0.13583 -0.03921
|
|
137 14F-3 0.16286 0.30058 0.14582 0.03921 0.13583
|
|
138 15G 0 0.00607 0.00607 -0.00569 0.00154 0.00154
|
|
139 15G+1 0.01423 -0.03118 -0.01525 0.00480 -0.00632
|
|
140 15G-1 -0.03118 0.01423 -0.01525 -0.00632 0.00480
|
|
141 15G+2 0.00543 -0.00543 0.00000 -0.00647 0.00647
|
|
142 15G-2 -0.00678 -0.00678 -0.01357 0.03049 0.03049
|
|
143 15G+3 -0.00538 0.00453 -0.02684 0.01269 -0.03021
|
|
144 15G-3 -0.00453 0.00538 0.02684 0.03021 -0.01269
|
|
145 15G+4 -0.00718 -0.00718 0.00497 -0.00359 -0.00359
|
|
146 15G-4 0.03077 -0.03077 0.00000 0.00477 -0.00477
|
|
147 3 H 1S 0.00000 0.00000 0.02148 -0.02148 -0.02148
|
|
148 2S 0.00000 0.00000 -0.94061 0.94061 0.94061
|
|
149 3S 0.00000 0.00000 -2.34058 2.34058 2.34058
|
|
150 4S 0.00000 0.00000 -1.99492 1.99492 1.99492
|
|
151 5S 0.00000 0.00000 0.18893 -0.18893 -0.18893
|
|
152 6PX -0.00186 0.00000 0.03845 -0.03845 -0.02311
|
|
153 6PY 0.00000 -0.00186 0.03845 -0.02311 -0.03845
|
|
154 6PZ -0.00186 -0.00186 -0.02311 0.03845 0.03845
|
|
155 7PX 0.07141 0.00000 -0.37589 0.37589 0.09278
|
|
156 7PY 0.00000 0.07141 -0.37589 0.09278 0.37589
|
|
157 7PZ 0.07141 0.07141 0.09278 -0.37589 -0.37589
|
|
158 8PX 0.30249 0.00000 -0.61024 0.61024 0.61633
|
|
159 8PY 0.00000 0.30249 -0.61024 0.61633 0.61024
|
|
160 8PZ 0.30249 0.30249 0.61633 -0.61024 -0.61024
|
|
161 9PX 0.03414 0.00000 -0.53194 0.53194 0.59846
|
|
162 9PY 0.00000 0.03414 -0.53194 0.59846 0.53194
|
|
163 9PZ 0.03414 0.03414 0.59846 -0.53194 -0.53194
|
|
164 10D 0 -0.00070 -0.00070 0.02173 0.01086 0.01086
|
|
165 10D+1 0.00000 -0.05530 0.04319 -0.00578 -0.04319
|
|
166 10D-1 -0.05530 0.00000 0.04319 -0.04319 -0.00578
|
|
167 10D+2 0.00041 -0.00041 0.00000 0.01882 -0.01882
|
|
168 10D-2 -0.05530 -0.05530 -0.00578 0.04319 0.04319
|
|
169 11D 0 0.02568 0.02568 0.02525 0.01262 0.01262
|
|
170 11D+1 0.00000 0.37132 0.08061 -0.30453 -0.08061
|
|
171 11D-1 0.37132 0.00000 0.08061 -0.08061 -0.30453
|
|
172 11D+2 -0.01483 0.01483 0.00000 0.02186 -0.02186
|
|
173 11D-2 0.37132 0.37132 -0.30453 0.08061 0.08061
|
|
174 12D 0 0.02892 0.02892 -0.07852 -0.03926 -0.03926
|
|
175 12D+1 0.00000 0.16292 0.29584 -0.14936 -0.29584
|
|
176 12D-1 0.16292 0.00000 0.29584 -0.29584 -0.14936
|
|
177 12D+2 -0.01670 0.01670 0.00000 -0.06800 0.06800
|
|
178 12D-2 0.16292 0.16292 -0.14936 0.29584 0.29584
|
|
179 13F 0 0.05285 0.05285 -0.04350 -0.01911 -0.01911
|
|
180 13F+1 -0.02946 0.07584 0.00493 -0.01848 0.02664
|
|
181 13F-1 0.07584 -0.02946 0.00493 0.02664 -0.01848
|
|
182 13F+2 0.00368 -0.00368 0.00000 0.00857 -0.00857
|
|
183 13F-2 0.00000 0.00000 -0.02484 0.02484 0.02484
|
|
184 13F+3 0.04403 0.05875 -0.02036 0.00986 -0.03439
|
|
185 13F-3 -0.05875 -0.04403 0.02036 0.03439 -0.00986
|
|
186 14F 0 -0.28918 -0.28918 -0.04959 0.17812 0.17812
|
|
187 14F+1 0.08418 -0.21025 -0.10263 0.11553 0.03037
|
|
188 14F-1 -0.21025 0.08418 -0.10263 0.03037 0.11553
|
|
189 14F+2 -0.11752 0.11752 0.00000 -0.00816 0.00816
|
|
190 14F-2 0.00000 0.00000 0.23458 -0.23458 -0.23458
|
|
191 14F+3 -0.30058 -0.16286 0.14582 -0.13583 -0.03921
|
|
192 14F-3 0.16286 0.30058 -0.14582 0.03921 0.13583
|
|
193 15G 0 -0.00607 -0.00607 -0.00569 -0.00154 -0.00154
|
|
194 15G+1 0.01423 -0.03118 0.01525 0.00480 -0.00632
|
|
195 15G-1 -0.03118 0.01423 0.01525 -0.00632 0.00480
|
|
196 15G+2 -0.00543 0.00543 0.00000 0.00647 -0.00647
|
|
197 15G-2 0.00678 0.00678 -0.01357 -0.03049 -0.03049
|
|
198 15G+3 -0.00538 0.00453 0.02684 0.01269 -0.03021
|
|
199 15G-3 -0.00453 0.00538 -0.02684 0.03021 -0.01269
|
|
200 15G+4 0.00718 0.00718 0.00497 0.00359 0.00359
|
|
201 15G-4 -0.03077 0.03077 0.00000 -0.00477 0.00477
|
|
202 4 H 1S 0.00000 0.00000 -0.02148 -0.02148 0.02148
|
|
203 2S 0.00000 0.00000 0.94061 0.94061 -0.94061
|
|
204 3S 0.00000 0.00000 2.34058 2.34058 -2.34058
|
|
205 4S 0.00000 0.00000 1.99492 1.99492 -1.99492
|
|
206 5S 0.00000 0.00000 -0.18893 -0.18893 0.18893
|
|
207 6PX 0.00186 0.00000 0.03845 0.03845 -0.02311
|
|
208 6PY 0.00000 0.00186 -0.03845 -0.02311 0.03845
|
|
209 6PZ 0.00186 -0.00186 -0.02311 -0.03845 0.03845
|
|
210 7PX -0.07141 0.00000 -0.37589 -0.37589 0.09278
|
|
211 7PY 0.00000 -0.07141 0.37589 0.09278 -0.37589
|
|
212 7PZ -0.07141 0.07141 0.09278 0.37589 -0.37589
|
|
213 8PX -0.30249 0.00000 -0.61024 -0.61024 0.61633
|
|
214 8PY 0.00000 -0.30249 0.61024 0.61633 -0.61024
|
|
215 8PZ -0.30249 0.30249 0.61633 0.61024 -0.61024
|
|
216 9PX -0.03414 0.00000 -0.53194 -0.53194 0.59846
|
|
217 9PY 0.00000 -0.03414 0.53194 0.59846 -0.53194
|
|
218 9PZ -0.03414 0.03414 0.59846 0.53194 -0.53194
|
|
219 10D 0 -0.00070 0.00070 -0.02173 0.01086 -0.01086
|
|
220 10D+1 0.00000 0.05530 -0.04319 -0.00578 0.04319
|
|
221 10D-1 0.05530 0.00000 0.04319 0.04319 -0.00578
|
|
222 10D+2 0.00041 0.00041 0.00000 0.01882 0.01882
|
|
223 10D-2 0.05530 -0.05530 -0.00578 -0.04319 0.04319
|
|
224 11D 0 0.02568 -0.02568 -0.02525 0.01262 -0.01262
|
|
225 11D+1 0.00000 -0.37132 -0.08061 -0.30453 0.08061
|
|
226 11D-1 -0.37132 0.00000 0.08061 0.08061 -0.30453
|
|
227 11D+2 -0.01483 -0.01483 0.00000 0.02186 0.02186
|
|
228 11D-2 -0.37132 0.37132 -0.30453 -0.08061 0.08061
|
|
229 12D 0 0.02892 -0.02892 0.07852 -0.03926 0.03926
|
|
230 12D+1 0.00000 -0.16292 -0.29584 -0.14936 0.29584
|
|
231 12D-1 -0.16292 0.00000 0.29584 0.29584 -0.14936
|
|
232 12D+2 -0.01670 -0.01670 0.00000 -0.06800 -0.06800
|
|
233 12D-2 -0.16292 0.16292 -0.14936 -0.29584 0.29584
|
|
234 13F 0 -0.05285 0.05285 -0.04350 0.01911 -0.01911
|
|
235 13F+1 0.02946 0.07584 0.00493 0.01848 0.02664
|
|
236 13F-1 0.07584 0.02946 -0.00493 0.02664 0.01848
|
|
237 13F+2 -0.00368 -0.00368 0.00000 -0.00857 -0.00857
|
|
238 13F-2 0.00000 0.00000 0.02484 0.02484 -0.02484
|
|
239 13F+3 -0.04403 0.05875 -0.02036 -0.00986 -0.03439
|
|
240 13F-3 -0.05875 0.04403 -0.02036 0.03439 0.00986
|
|
241 14F 0 0.28918 -0.28918 -0.04959 -0.17812 0.17812
|
|
242 14F+1 -0.08418 -0.21025 -0.10263 -0.11553 0.03037
|
|
243 14F-1 -0.21025 -0.08418 0.10263 0.03037 -0.11553
|
|
244 14F+2 0.11752 0.11752 0.00000 0.00816 0.00816
|
|
245 14F-2 0.00000 0.00000 -0.23458 -0.23458 0.23458
|
|
246 14F+3 0.30058 -0.16286 0.14582 0.13583 -0.03921
|
|
247 14F-3 0.16286 -0.30058 0.14582 0.03921 -0.13583
|
|
248 15G 0 -0.00607 0.00607 0.00569 -0.00154 0.00154
|
|
249 15G+1 0.01423 0.03118 -0.01525 0.00480 0.00632
|
|
250 15G-1 0.03118 0.01423 0.01525 0.00632 0.00480
|
|
251 15G+2 -0.00543 -0.00543 0.00000 0.00647 0.00647
|
|
252 15G-2 -0.00678 0.00678 -0.01357 0.03049 -0.03049
|
|
253 15G+3 -0.00538 -0.00453 -0.02684 0.01269 0.03021
|
|
254 15G-3 0.00453 0.00538 -0.02684 -0.03021 -0.01269
|
|
255 15G+4 0.00718 -0.00718 -0.00497 0.00359 -0.00359
|
|
256 15G-4 0.03077 0.03077 0.00000 0.00477 0.00477
|
|
257 5 H 1S 0.00000 0.00000 -0.02148 0.02148 -0.02148
|
|
258 2S 0.00000 0.00000 0.94061 -0.94061 0.94061
|
|
259 3S 0.00000 0.00000 2.34058 -2.34058 2.34058
|
|
260 4S 0.00000 0.00000 1.99492 -1.99492 1.99492
|
|
261 5S 0.00000 0.00000 -0.18893 0.18893 -0.18893
|
|
262 6PX 0.00186 0.00000 -0.03845 0.03845 -0.02311
|
|
263 6PY 0.00000 0.00186 0.03845 -0.02311 0.03845
|
|
264 6PZ -0.00186 0.00186 -0.02311 0.03845 -0.03845
|
|
265 7PX -0.07141 0.00000 0.37589 -0.37589 0.09278
|
|
266 7PY 0.00000 -0.07141 -0.37589 0.09278 -0.37589
|
|
267 7PZ 0.07141 -0.07141 0.09278 -0.37589 0.37589
|
|
268 8PX -0.30249 0.00000 0.61024 -0.61024 0.61633
|
|
269 8PY 0.00000 -0.30249 -0.61024 0.61633 -0.61024
|
|
270 8PZ 0.30249 -0.30249 0.61633 -0.61024 0.61024
|
|
271 9PX -0.03414 0.00000 0.53194 -0.53194 0.59846
|
|
272 9PY 0.00000 -0.03414 -0.53194 0.59846 -0.53194
|
|
273 9PZ 0.03414 -0.03414 0.59846 -0.53194 0.53194
|
|
274 10D 0 0.00070 -0.00070 -0.02173 -0.01086 0.01086
|
|
275 10D+1 0.00000 0.05530 0.04319 -0.00578 0.04319
|
|
276 10D-1 0.05530 0.00000 -0.04319 0.04319 -0.00578
|
|
277 10D+2 -0.00041 -0.00041 0.00000 -0.01882 -0.01882
|
|
278 10D-2 -0.05530 0.05530 -0.00578 0.04319 -0.04319
|
|
279 11D 0 -0.02568 0.02568 -0.02525 -0.01262 0.01262
|
|
280 11D+1 0.00000 -0.37132 0.08061 -0.30453 0.08061
|
|
281 11D-1 -0.37132 0.00000 -0.08061 0.08061 -0.30453
|
|
282 11D+2 0.01483 0.01483 0.00000 -0.02186 -0.02186
|
|
283 11D-2 0.37132 -0.37132 -0.30453 0.08061 -0.08061
|
|
284 12D 0 -0.02892 0.02892 0.07852 0.03926 -0.03926
|
|
285 12D+1 0.00000 -0.16292 0.29584 -0.14936 0.29584
|
|
286 12D-1 -0.16292 0.00000 -0.29584 0.29584 -0.14936
|
|
287 12D+2 0.01670 0.01670 0.00000 0.06800 0.06800
|
|
288 12D-2 0.16292 -0.16292 -0.14936 0.29584 -0.29584
|
|
289 13F 0 0.05285 -0.05285 -0.04350 -0.01911 0.01911
|
|
290 13F+1 0.02946 0.07584 -0.00493 0.01848 0.02664
|
|
291 13F-1 0.07584 0.02946 0.00493 0.02664 0.01848
|
|
292 13F+2 0.00368 0.00368 0.00000 0.00857 0.00857
|
|
293 13F-2 0.00000 0.00000 0.02484 -0.02484 0.02484
|
|
294 13F+3 -0.04403 0.05875 0.02036 -0.00986 -0.03439
|
|
295 13F-3 -0.05875 0.04403 0.02036 0.03439 0.00986
|
|
296 14F 0 -0.28918 0.28918 -0.04959 0.17812 -0.17812
|
|
297 14F+1 -0.08418 -0.21025 0.10263 -0.11553 0.03037
|
|
298 14F-1 -0.21025 -0.08418 -0.10263 0.03037 -0.11553
|
|
299 14F+2 -0.11752 -0.11752 0.00000 -0.00816 -0.00816
|
|
300 14F-2 0.00000 0.00000 -0.23458 0.23458 -0.23458
|
|
301 14F+3 0.30058 -0.16286 -0.14582 0.13583 -0.03921
|
|
302 14F-3 0.16286 -0.30058 -0.14582 0.03921 -0.13583
|
|
303 15G 0 0.00607 -0.00607 0.00569 0.00154 -0.00154
|
|
304 15G+1 0.01423 0.03118 0.01525 0.00480 0.00632
|
|
305 15G-1 0.03118 0.01423 -0.01525 0.00632 0.00480
|
|
306 15G+2 0.00543 0.00543 0.00000 -0.00647 -0.00647
|
|
307 15G-2 0.00678 -0.00678 -0.01357 -0.03049 0.03049
|
|
308 15G+3 -0.00538 -0.00453 0.02684 0.01269 0.03021
|
|
309 15G-3 0.00453 0.00538 0.02684 -0.03021 -0.01269
|
|
310 15G+4 -0.00718 0.00718 -0.00497 -0.00359 0.00359
|
|
311 15G-4 -0.03077 -0.03077 0.00000 -0.00477 -0.00477
|
|
181 182 183 184 185
|
|
(T2)--V (T2)--V (T2)--V (A1)--V (E)--V
|
|
Eigenvalues -- 9.84851 9.84851 9.84851 9.88007 9.95222
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.02842 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -1.99493 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -10.33645 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 14.38259 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 54.90426 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 10.75906 0.00000
|
|
7 7PX 0.00000 0.00000 0.19083 0.00000 0.00000
|
|
8 7PY 0.19083 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.19083 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 -2.06414 0.00000 0.00000
|
|
11 8PY -2.06414 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 -2.06414 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 17.43692 0.00000 0.00000
|
|
14 9PY 17.43692 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 17.43692 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 6.01239 0.00000 0.00000
|
|
17 10PY 6.01239 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 6.01239 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.28613 0.00000 0.00000
|
|
20 11PY 0.28613 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.28613 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.06775
|
|
23 12D+1 -0.17783 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 -0.17783 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.22300
|
|
26 12D-2 0.00000 -0.17783 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.11383
|
|
28 13D+1 0.73458 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.73458 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 -0.37471
|
|
31 13D-2 0.00000 0.73458 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 -2.20112
|
|
33 14D+1 0.25235 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.25235 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 7.24552
|
|
36 14D-2 0.00000 0.25235 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 -0.09901
|
|
38 15D+1 0.87172 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.87172 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.32593
|
|
41 15D-2 0.00000 0.87172 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.11333 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 -0.06940 0.00000 0.00000
|
|
44 16F-1 -0.06940 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 -0.58370 0.00000
|
|
47 16F+3 0.00000 0.00000 0.08960 0.00000 0.00000
|
|
48 16F-3 -0.08960 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.29401 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 -0.18005 0.00000 0.00000
|
|
51 17F-1 -0.18005 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 4.63426 0.00000
|
|
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297 14F+1 -0.13146 -0.22729 0.23676 -0.15775 -0.09319
|
|
298 14F-1 0.23676 0.22729 -0.13146 0.15775 0.05438
|
|
299 14F+2 -0.22689 0.00000 -0.22689 0.00000 0.25379
|
|
300 14F-2 0.18714 -0.18714 -0.18714 0.50209 0.00000
|
|
301 14F+3 -0.20080 -0.07708 -0.30565 0.20365 0.21849
|
|
302 14F-3 0.30565 -0.07708 0.20080 0.20365 -0.24605
|
|
303 15G 0 0.05575 -0.04363 -0.05575 0.03095 0.00920
|
|
304 15G+1 -0.02974 -0.05539 0.03974 0.01857 -0.02172
|
|
305 15G-1 0.03974 0.05539 -0.02974 -0.01857 0.02045
|
|
306 15G+2 -0.01084 0.00000 -0.01084 0.00000 0.04692
|
|
307 15G-2 0.02213 0.08412 -0.02213 0.05252 0.02935
|
|
308 15G+3 -0.07869 -0.00273 -0.03868 0.04913 0.08196
|
|
309 15G-3 0.03868 -0.00273 0.07869 0.04913 -0.09740
|
|
310 15G+4 0.03892 -0.05326 -0.03892 0.02616 -0.01089
|
|
311 15G-4 0.05085 0.00000 0.05085 0.00000 -0.06460
|
|
186 187 188 189 190
|
|
(E)--V (E)--V (E)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 9.95222 10.30004 10.30004 10.47501 10.47501
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 -0.67050 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.67050
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.78467 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.78467
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 12.24578 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 12.24578
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 5.55700 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 5.55700
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.27683 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.27683
|
|
22 12D 0 0.22300 0.15440 0.09253 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.10920 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.06775 -0.09253 0.15440 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.10920
|
|
27 13D 0 -0.37471 -0.14403 -0.08632 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.55050 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 -0.11383 0.08632 -0.14403 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.55050
|
|
32 14D 0 7.24552 3.78968 2.27124 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 6.77605 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 2.20112 -2.27124 3.78968 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 6.77605
|
|
37 15D 0 0.32593 1.78509 1.06984 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 1.89561 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.09901 -1.06984 1.78509 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 1.89561
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.98200
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 -0.60135 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 -0.77634 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 -2.15530
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 1.31985 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 1.70392 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 -1.08311
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.66327 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 0.85627 0.00000
|
|
63 19G 0 0.05098 -0.61859 -0.37074 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 -0.22100 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 -0.02399 -0.57434 0.95832 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.62509
|
|
68 19G+3 0.00000 0.00000 0.00000 -0.58472 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 -0.06032 0.73193 0.43866 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 -1.30927 0.78178 0.46854 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.11413 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.61618 0.72586 -1.21113 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 -0.32280
|
|
77 20G+3 0.00000 0.00000 0.00000 0.30195 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 1.54915 -0.92502 -0.55438 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 0.17965
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.24591 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 1.78948 0.18116 0.10857 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 -0.12677 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.27746
|
|
89 21H-4 0.54363 -0.10857 0.18116 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 0.18087 0.00000
|
|
92 2 H 1S 0.00000 0.00000 0.00000 -0.08899 -0.08899
|
|
93 2S 0.00000 0.00000 0.00000 1.02570 1.02570
|
|
94 3S 0.00000 0.00000 0.00000 -8.18467 -8.18467
|
|
95 4S 0.00000 0.00000 0.00000 -4.32713 -4.32713
|
|
96 5S 0.00000 0.00000 0.00000 -0.02867 -0.02867
|
|
97 6PX -0.01343 0.00643 -0.00357 0.01414 0.01414
|
|
98 6PY -0.04327 -0.00012 0.00735 -0.01036 0.01414
|
|
99 6PZ 0.05671 -0.00631 -0.00378 0.01414 -0.01036
|
|
100 7PX 0.05240 -0.24905 0.13842 -0.22647 -0.22647
|
|
101 7PY 0.16878 0.00465 -0.28489 -0.18527 -0.22647
|
|
102 7PZ -0.22118 0.24440 0.14647 -0.22647 -0.18527
|
|
103 8PX 0.47918 0.85300 -0.47409 2.39558 2.39558
|
|
104 8PY 1.54345 -0.01593 0.97576 2.91387 2.39558
|
|
105 8PZ -2.02263 -0.83707 -0.50167 2.39558 2.91387
|
|
106 9PX 0.10042 0.92714 -0.51529 1.38759 1.38759
|
|
107 9PY 0.32345 -0.01731 1.06057 1.54831 1.38759
|
|
108 9PZ -0.42387 -0.90982 -0.54528 1.38759 1.54831
|
|
109 10D 0 -0.11727 -0.06417 -0.03846 0.02349 -0.04699
|
|
110 10D+1 -0.06853 -0.00001 0.00051 0.04601 0.02111
|
|
111 10D-1 -0.02127 0.00044 -0.00025 0.02111 0.02111
|
|
112 10D+2 -0.03562 0.03846 -0.06417 0.04069 0.00000
|
|
113 10D-2 0.08980 -0.00043 -0.00026 0.02111 0.04601
|
|
114 11D 0 1.06771 0.10896 0.06530 -0.03104 0.06208
|
|
115 11D+1 0.35828 -0.00373 0.22841 -0.30675 -0.39876
|
|
116 11D-1 0.11123 0.19968 -0.11098 -0.39876 -0.39876
|
|
117 11D+2 0.32436 -0.06530 0.10896 -0.05376 0.00000
|
|
118 11D-2 -0.46951 -0.19595 -0.11744 -0.39876 -0.30675
|
|
119 12D 0 0.88730 0.43581 0.26119 0.02712 -0.05424
|
|
120 12D+1 0.30462 -0.01368 0.83808 -0.60677 -0.80486
|
|
121 12D-1 0.09457 0.73264 -0.40719 -0.80486 -0.80486
|
|
122 12D+2 0.26955 -0.26119 0.43581 0.04698 0.00000
|
|
123 12D-2 -0.39920 -0.71896 -0.43089 -0.80486 -0.60677
|
|
124 13F 0 -0.03718 0.11564 0.06931 -0.02321 0.09356
|
|
125 13F+1 -0.05383 0.08184 -0.02270 -0.06245 0.09088
|
|
126 13F-1 -0.05135 0.01856 0.08287 -0.05729 0.09088
|
|
127 13F+2 -0.01829 -0.01295 0.02161 -0.09698 0.00000
|
|
128 13F-2 0.00000 0.00000 0.00000 0.00256 0.00256
|
|
129 13F+3 -0.03056 -0.08567 0.06526 -0.07774 0.04104
|
|
130 13F-3 0.00389 -0.01716 0.10632 -0.07396 -0.04104
|
|
131 14F 0 -0.22575 0.07594 0.04551 0.00305 -0.26249
|
|
132 14F+1 -0.23698 -0.10864 -0.30707 0.03949 -0.04323
|
|
133 14F-1 -0.24877 -0.32202 0.04897 0.16074 -0.04323
|
|
134 14F+2 -0.07710 0.20885 -0.34847 0.05231 0.00000
|
|
135 14F-2 0.00000 0.00000 0.00000 0.24205 0.24205
|
|
136 14F+3 -0.11591 -0.18204 -0.18345 0.03445 -0.02962
|
|
137 14F-3 -0.02521 0.24761 0.07404 0.20752 0.02962
|
|
138 15G 0 -0.03029 -0.03957 -0.02371 -0.00402 0.03429
|
|
139 15G+1 0.06922 -0.06499 0.00985 0.01555 -0.05399
|
|
140 15G-1 0.06960 -0.02195 -0.06196 0.03115 -0.05399
|
|
141 15G+2 0.01425 -0.03674 0.06130 0.03427 0.00000
|
|
142 15G-2 0.09660 0.02648 0.01587 0.03230 -0.04398
|
|
143 15G+3 0.05265 0.02402 0.02927 0.04114 -0.01413
|
|
144 15G-3 0.00184 -0.03714 -0.00739 0.04631 0.01413
|
|
145 15G+4 0.03584 0.04682 0.02806 0.02250 -0.02283
|
|
146 15G-4 0.01963 0.03562 -0.05944 0.04551 0.00000
|
|
147 3 H 1S 0.00000 0.00000 0.00000 0.08899 -0.08899
|
|
148 2S 0.00000 0.00000 0.00000 -1.02570 1.02570
|
|
149 3S 0.00000 0.00000 0.00000 8.18467 -8.18467
|
|
150 4S 0.00000 0.00000 0.00000 4.32713 -4.32713
|
|
151 5S 0.00000 0.00000 0.00000 0.02867 -0.02867
|
|
152 6PX 0.01343 -0.00643 0.00357 0.01414 -0.01414
|
|
153 6PY 0.04327 0.00012 -0.00735 -0.01036 -0.01414
|
|
154 6PZ 0.05671 -0.00631 -0.00378 -0.01414 -0.01036
|
|
155 7PX -0.05240 0.24905 -0.13842 -0.22647 0.22647
|
|
156 7PY -0.16878 -0.00465 0.28489 -0.18527 0.22647
|
|
157 7PZ -0.22118 0.24440 0.14647 0.22647 -0.18527
|
|
158 8PX -0.47918 -0.85300 0.47409 2.39558 -2.39558
|
|
159 8PY -1.54345 0.01593 -0.97576 2.91387 -2.39558
|
|
160 8PZ -2.02263 -0.83707 -0.50167 -2.39558 2.91387
|
|
161 9PX -0.10042 -0.92714 0.51529 1.38759 -1.38759
|
|
162 9PY -0.32345 0.01731 -1.06057 1.54831 -1.38759
|
|
163 9PZ -0.42387 -0.90982 -0.54528 -1.38759 1.54831
|
|
164 10D 0 -0.11727 -0.06417 -0.03846 -0.02349 -0.04699
|
|
165 10D+1 0.06853 0.00001 -0.00051 0.04601 -0.02111
|
|
166 10D-1 0.02127 -0.00044 0.00025 0.02111 -0.02111
|
|
167 10D+2 -0.03562 0.03846 -0.06417 -0.04069 0.00000
|
|
168 10D-2 0.08980 -0.00043 -0.00026 -0.02111 0.04601
|
|
169 11D 0 1.06771 0.10896 0.06530 0.03104 0.06208
|
|
170 11D+1 -0.35828 0.00373 -0.22841 -0.30675 0.39876
|
|
171 11D-1 -0.11123 -0.19968 0.11098 -0.39876 0.39876
|
|
172 11D+2 0.32436 -0.06530 0.10896 0.05376 0.00000
|
|
173 11D-2 -0.46951 -0.19595 -0.11744 0.39876 -0.30675
|
|
174 12D 0 0.88730 0.43581 0.26119 -0.02712 -0.05424
|
|
175 12D+1 -0.30462 0.01368 -0.83808 -0.60677 0.80486
|
|
176 12D-1 -0.09457 -0.73264 0.40719 -0.80486 0.80486
|
|
177 12D+2 0.26955 -0.26119 0.43581 -0.04698 0.00000
|
|
178 12D-2 -0.39920 -0.71896 -0.43089 0.80486 -0.60677
|
|
179 13F 0 -0.03718 0.11564 0.06931 0.02321 0.09356
|
|
180 13F+1 0.05383 -0.08184 0.02270 -0.06245 -0.09088
|
|
181 13F-1 0.05135 -0.01856 -0.08287 -0.05729 -0.09088
|
|
182 13F+2 -0.01829 -0.01295 0.02161 0.09698 0.00000
|
|
183 13F-2 0.00000 0.00000 0.00000 -0.00256 0.00256
|
|
184 13F+3 0.03056 0.08567 -0.06526 -0.07774 -0.04104
|
|
185 13F-3 -0.00389 0.01716 -0.10632 -0.07396 0.04104
|
|
186 14F 0 -0.22575 0.07594 0.04551 -0.00305 -0.26249
|
|
187 14F+1 0.23698 0.10864 0.30707 0.03949 0.04323
|
|
188 14F-1 0.24877 0.32202 -0.04897 0.16074 0.04323
|
|
189 14F+2 -0.07710 0.20885 -0.34847 -0.05231 0.00000
|
|
190 14F-2 0.00000 0.00000 0.00000 -0.24205 0.24205
|
|
191 14F+3 0.11591 0.18204 0.18345 0.03445 0.02962
|
|
192 14F-3 0.02521 -0.24761 -0.07404 0.20752 -0.02962
|
|
193 15G 0 -0.03029 -0.03957 -0.02371 0.00402 0.03429
|
|
194 15G+1 -0.06922 0.06499 -0.00985 0.01555 0.05399
|
|
195 15G-1 -0.06960 0.02195 0.06196 0.03115 0.05399
|
|
196 15G+2 0.01425 -0.03674 0.06130 -0.03427 0.00000
|
|
197 15G-2 0.09660 0.02648 0.01587 -0.03230 -0.04398
|
|
198 15G+3 -0.05265 -0.02402 -0.02927 0.04114 0.01413
|
|
199 15G-3 -0.00184 0.03714 0.00739 0.04631 -0.01413
|
|
200 15G+4 0.03584 0.04682 0.02806 -0.02250 -0.02283
|
|
201 15G-4 0.01963 0.03562 -0.05944 -0.04551 0.00000
|
|
202 4 H 1S 0.00000 0.00000 0.00000 0.08899 0.08899
|
|
203 2S 0.00000 0.00000 0.00000 -1.02570 -1.02570
|
|
204 3S 0.00000 0.00000 0.00000 8.18467 8.18467
|
|
205 4S 0.00000 0.00000 0.00000 4.32713 4.32713
|
|
206 5S 0.00000 0.00000 0.00000 0.02867 0.02867
|
|
207 6PX -0.01343 0.00643 -0.00357 -0.01414 -0.01414
|
|
208 6PY 0.04327 0.00012 -0.00735 -0.01036 0.01414
|
|
209 6PZ -0.05671 0.00631 0.00378 0.01414 -0.01036
|
|
210 7PX 0.05240 -0.24905 0.13842 0.22647 0.22647
|
|
211 7PY -0.16878 -0.00465 0.28489 -0.18527 -0.22647
|
|
212 7PZ 0.22118 -0.24440 -0.14647 -0.22647 -0.18527
|
|
213 8PX 0.47918 0.85300 -0.47409 -2.39558 -2.39558
|
|
214 8PY -1.54345 0.01593 -0.97576 2.91387 2.39558
|
|
215 8PZ 2.02263 0.83707 0.50167 2.39558 2.91387
|
|
216 9PX 0.10042 0.92714 -0.51529 -1.38759 -1.38759
|
|
217 9PY -0.32345 0.01731 -1.06057 1.54831 1.38759
|
|
218 9PZ 0.42387 0.90982 0.54528 1.38759 1.54831
|
|
219 10D 0 -0.11727 -0.06417 -0.03846 -0.02349 0.04699
|
|
220 10D+1 0.06853 0.00001 -0.00051 0.04601 0.02111
|
|
221 10D-1 -0.02127 0.00044 -0.00025 -0.02111 -0.02111
|
|
222 10D+2 -0.03562 0.03846 -0.06417 -0.04069 0.00000
|
|
223 10D-2 -0.08980 0.00043 0.00026 0.02111 0.04601
|
|
224 11D 0 1.06771 0.10896 0.06530 0.03104 -0.06208
|
|
225 11D+1 -0.35828 0.00373 -0.22841 -0.30675 -0.39876
|
|
226 11D-1 0.11123 0.19968 -0.11098 0.39876 0.39876
|
|
227 11D+2 0.32436 -0.06530 0.10896 0.05376 0.00000
|
|
228 11D-2 0.46951 0.19595 0.11744 -0.39876 -0.30675
|
|
229 12D 0 0.88730 0.43581 0.26119 -0.02712 0.05424
|
|
230 12D+1 -0.30462 0.01368 -0.83808 -0.60677 -0.80486
|
|
231 12D-1 0.09457 0.73264 -0.40719 0.80486 0.80486
|
|
232 12D+2 0.26955 -0.26119 0.43581 -0.04698 0.00000
|
|
233 12D-2 0.39920 0.71896 0.43089 -0.80486 -0.60677
|
|
234 13F 0 0.03718 -0.11564 -0.06931 -0.02321 0.09356
|
|
235 13F+1 -0.05383 0.08184 -0.02270 0.06245 -0.09088
|
|
236 13F-1 0.05135 -0.01856 -0.08287 -0.05729 0.09088
|
|
237 13F+2 0.01829 0.01295 -0.02161 -0.09698 0.00000
|
|
238 13F-2 0.00000 0.00000 0.00000 -0.00256 -0.00256
|
|
239 13F+3 -0.03056 -0.08567 0.06526 0.07774 -0.04104
|
|
240 13F-3 -0.00389 0.01716 -0.10632 -0.07396 -0.04104
|
|
241 14F 0 0.22575 -0.07594 -0.04551 0.00305 -0.26249
|
|
242 14F+1 -0.23698 -0.10864 -0.30707 -0.03949 0.04323
|
|
243 14F-1 0.24877 0.32202 -0.04897 0.16074 -0.04323
|
|
244 14F+2 0.07710 -0.20885 0.34847 0.05231 0.00000
|
|
245 14F-2 0.00000 0.00000 0.00000 -0.24205 -0.24205
|
|
246 14F+3 -0.11591 -0.18204 -0.18345 -0.03445 0.02962
|
|
247 14F-3 0.02521 -0.24761 -0.07404 0.20752 0.02962
|
|
248 15G 0 -0.03029 -0.03957 -0.02371 0.00402 -0.03429
|
|
249 15G+1 -0.06922 0.06499 -0.00985 0.01555 -0.05399
|
|
250 15G-1 0.06960 -0.02195 -0.06196 -0.03115 0.05399
|
|
251 15G+2 0.01425 -0.03674 0.06130 -0.03427 0.00000
|
|
252 15G-2 -0.09660 -0.02648 -0.01587 0.03230 -0.04398
|
|
253 15G+3 -0.05265 -0.02402 -0.02927 0.04114 -0.01413
|
|
254 15G-3 0.00184 -0.03714 -0.00739 -0.04631 -0.01413
|
|
255 15G+4 0.03584 0.04682 0.02806 -0.02250 0.02283
|
|
256 15G-4 -0.01963 -0.03562 0.05944 0.04551 0.00000
|
|
257 5 H 1S 0.00000 0.00000 0.00000 -0.08899 0.08899
|
|
258 2S 0.00000 0.00000 0.00000 1.02570 -1.02570
|
|
259 3S 0.00000 0.00000 0.00000 -8.18467 8.18467
|
|
260 4S 0.00000 0.00000 0.00000 -4.32713 4.32713
|
|
261 5S 0.00000 0.00000 0.00000 -0.02867 0.02867
|
|
262 6PX 0.01343 -0.00643 0.00357 -0.01414 0.01414
|
|
263 6PY -0.04327 -0.00012 0.00735 -0.01036 -0.01414
|
|
264 6PZ -0.05671 0.00631 0.00378 -0.01414 -0.01036
|
|
265 7PX -0.05240 0.24905 -0.13842 0.22647 -0.22647
|
|
266 7PY 0.16878 0.00465 -0.28489 -0.18527 0.22647
|
|
267 7PZ 0.22118 -0.24440 -0.14647 0.22647 -0.18527
|
|
268 8PX -0.47918 -0.85300 0.47409 -2.39558 2.39558
|
|
269 8PY 1.54345 -0.01593 0.97576 2.91387 -2.39558
|
|
270 8PZ 2.02263 0.83707 0.50167 -2.39558 2.91387
|
|
271 9PX -0.10042 -0.92714 0.51529 -1.38759 1.38759
|
|
272 9PY 0.32345 -0.01731 1.06057 1.54831 -1.38759
|
|
273 9PZ 0.42387 0.90982 0.54528 -1.38759 1.54831
|
|
274 10D 0 -0.11727 -0.06417 -0.03846 0.02349 0.04699
|
|
275 10D+1 -0.06853 -0.00001 0.00051 0.04601 -0.02111
|
|
276 10D-1 0.02127 -0.00044 0.00025 -0.02111 0.02111
|
|
277 10D+2 -0.03562 0.03846 -0.06417 0.04069 0.00000
|
|
278 10D-2 -0.08980 0.00043 0.00026 -0.02111 0.04601
|
|
279 11D 0 1.06771 0.10896 0.06530 -0.03104 -0.06208
|
|
280 11D+1 0.35828 -0.00373 0.22841 -0.30675 0.39876
|
|
281 11D-1 -0.11123 -0.19968 0.11098 0.39876 -0.39876
|
|
282 11D+2 0.32436 -0.06530 0.10896 -0.05376 0.00000
|
|
283 11D-2 0.46951 0.19595 0.11744 0.39876 -0.30675
|
|
284 12D 0 0.88730 0.43581 0.26119 0.02712 0.05424
|
|
285 12D+1 0.30462 -0.01368 0.83808 -0.60677 0.80486
|
|
286 12D-1 -0.09457 -0.73264 0.40719 0.80486 -0.80486
|
|
287 12D+2 0.26955 -0.26119 0.43581 0.04698 0.00000
|
|
288 12D-2 0.39920 0.71896 0.43089 0.80486 -0.60677
|
|
289 13F 0 0.03718 -0.11564 -0.06931 0.02321 0.09356
|
|
290 13F+1 0.05383 -0.08184 0.02270 0.06245 0.09088
|
|
291 13F-1 -0.05135 0.01856 0.08287 -0.05729 -0.09088
|
|
292 13F+2 0.01829 0.01295 -0.02161 0.09698 0.00000
|
|
293 13F-2 0.00000 0.00000 0.00000 0.00256 -0.00256
|
|
294 13F+3 0.03056 0.08567 -0.06526 0.07774 0.04104
|
|
295 13F-3 0.00389 -0.01716 0.10632 -0.07396 0.04104
|
|
296 14F 0 0.22575 -0.07594 -0.04551 -0.00305 -0.26249
|
|
297 14F+1 0.23698 0.10864 0.30707 -0.03949 -0.04323
|
|
298 14F-1 -0.24877 -0.32202 0.04897 0.16074 0.04323
|
|
299 14F+2 0.07710 -0.20885 0.34847 -0.05231 0.00000
|
|
300 14F-2 0.00000 0.00000 0.00000 0.24205 -0.24205
|
|
301 14F+3 0.11591 0.18204 0.18345 -0.03445 -0.02962
|
|
302 14F-3 -0.02521 0.24761 0.07404 0.20752 -0.02962
|
|
303 15G 0 -0.03029 -0.03957 -0.02371 -0.00402 -0.03429
|
|
304 15G+1 0.06922 -0.06499 0.00985 0.01555 0.05399
|
|
305 15G-1 -0.06960 0.02195 0.06196 -0.03115 -0.05399
|
|
306 15G+2 0.01425 -0.03674 0.06130 0.03427 0.00000
|
|
307 15G-2 -0.09660 -0.02648 -0.01587 -0.03230 -0.04398
|
|
308 15G+3 0.05265 0.02402 0.02927 0.04114 0.01413
|
|
309 15G-3 -0.00184 0.03714 0.00739 -0.04631 0.01413
|
|
310 15G+4 0.03584 0.04682 0.02806 0.02250 0.02283
|
|
311 15G-4 -0.01963 -0.03562 0.05944 -0.04551 0.00000
|
|
191 192 193 194 195
|
|
(T2)--V (T1)--V (T1)--V (T1)--V (A1)--V
|
|
Eigenvalues -- 10.47501 10.47831 10.47831 10.47831 10.86685
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.03688
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.61358
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -3.23718
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 4.63161
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 7.57549
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.45515
|
|
7 7PX -0.67050 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 0.78467 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 12.24578 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 5.55700 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 0.27683 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 0.10920 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 0.55050 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 6.77605 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 1.89561 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 -0.60135 -0.58407 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 -0.58407 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 -0.73880 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 -0.23087
|
|
47 16F+3 0.77634 -0.45242 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.45242 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 1.31985 1.28361 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 1.28361 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 1.62366 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 1.58054
|
|
54 17F+3 -1.70392 0.99428 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 -0.99428 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.66327 1.43586 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 1.43586 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 1.81624 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 -0.22224
|
|
61 18F+3 -0.85627 1.11221 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 -1.11221 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 -0.95043
|
|
64 19G+1 0.00000 0.00000 -0.88286 0.00000 0.00000
|
|
65 19G-1 -0.22100 -0.88286 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 0.33369 0.00000 0.00000
|
|
69 19G-3 0.58472 -0.33369 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 -0.80326
|
|
71 19G-4 0.00000 0.00000 0.00000 -0.94381 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.49860
|
|
73 20G+1 0.00000 0.00000 1.99872 0.00000 0.00000
|
|
74 20G-1 0.11413 1.99872 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 -0.75544 0.00000 0.00000
|
|
78 20G-3 -0.30195 0.75544 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.42139
|
|
80 20G-4 0.00000 0.00000 0.00000 2.13672 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.24591 0.31014 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.31014 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 -0.46889 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.12677 -0.14357 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.14357 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 0.18087 -0.32103 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 -0.32103 0.00000 0.00000
|
|
92 2 H 1S -0.08899 0.00000 0.00000 0.00000 -0.18874
|
|
93 2S 1.02570 0.00000 0.00000 0.00000 0.55430
|
|
94 3S -8.18467 0.00000 0.00000 0.00000 -2.76990
|
|
95 4S -4.32713 0.00000 0.00000 0.00000 -0.64051
|
|
96 5S -0.02867 0.00000 0.00000 0.00000 -0.03395
|
|
97 6PX -0.01036 0.00000 -0.00828 0.00828 -0.04897
|
|
98 6PY 0.01414 -0.00828 0.00000 -0.00828 -0.04897
|
|
99 6PZ 0.01414 0.00828 0.00828 0.00000 -0.04897
|
|
100 7PX -0.18527 0.00000 0.00776 -0.00776 0.19962
|
|
101 7PY -0.22647 0.00776 0.00000 0.00776 0.19962
|
|
102 7PZ -0.22647 -0.00776 -0.00776 0.00000 0.19962
|
|
103 8PX 2.91387 0.00000 1.14171 -1.14171 0.82156
|
|
104 8PY 2.39558 1.14171 0.00000 1.14171 0.82156
|
|
105 8PZ 2.39558 -1.14171 -1.14171 0.00000 0.82156
|
|
106 9PX 1.54831 0.00000 0.33758 -0.33758 0.32237
|
|
107 9PY 1.38759 0.33758 0.00000 0.33758 0.32237
|
|
108 9PZ 1.38759 -0.33758 -0.33758 0.00000 0.32237
|
|
109 10D 0 0.02349 0.03500 0.03500 0.00000 0.00000
|
|
110 10D+1 0.02111 0.02010 0.00000 0.02010 0.09692
|
|
111 10D-1 0.04601 0.00000 0.02010 -0.02010 0.09692
|
|
112 10D+2 -0.04069 0.02021 -0.02021 0.04042 0.00000
|
|
113 10D-2 0.02111 -0.02010 -0.02010 0.00000 0.09692
|
|
114 11D 0 -0.03104 0.11656 0.11656 0.00000 0.00000
|
|
115 11D+1 -0.39876 0.29182 0.00000 0.29182 -0.37235
|
|
116 11D-1 -0.30675 0.00000 0.29182 -0.29182 -0.37235
|
|
117 11D+2 0.05376 0.06730 -0.06730 0.13460 0.00000
|
|
118 11D-2 -0.39876 -0.29182 -0.29182 0.00000 -0.37235
|
|
119 12D 0 0.02712 0.37916 0.37916 0.00000 0.00000
|
|
120 12D+1 -0.80486 0.26410 0.00000 0.26410 -0.06214
|
|
121 12D-1 -0.60677 0.00000 0.26410 -0.26410 -0.06214
|
|
122 12D+2 -0.04698 0.21891 -0.21891 0.43782 0.00000
|
|
123 12D-2 -0.80486 -0.26410 -0.26410 0.00000 -0.06214
|
|
124 13F 0 -0.02321 -0.04563 -0.04563 0.00000 -0.01460
|
|
125 13F+1 -0.05729 -0.08338 -0.09376 -0.03787 0.00894
|
|
126 13F-1 -0.06245 -0.09376 -0.08338 0.03787 0.00894
|
|
127 13F+2 0.09698 -0.08325 0.08325 -0.10547 0.00000
|
|
128 13F-2 0.00256 0.00000 0.00000 0.00000 -0.03077
|
|
129 13F+3 0.07396 -0.06459 -0.01490 -0.08705 -0.01154
|
|
130 13F-3 0.07774 0.01490 0.06459 -0.08705 0.01154
|
|
131 14F 0 0.00305 0.13471 0.13471 0.00000 -0.05735
|
|
132 14F+1 0.16074 -0.02862 0.03611 -0.12887 0.03512
|
|
133 14F-1 0.03949 0.03611 -0.02862 0.12887 0.03512
|
|
134 14F+2 -0.05231 -0.05867 0.05867 -0.03620 0.00000
|
|
135 14F-2 0.24205 0.00000 0.00000 0.00000 0.00540
|
|
136 14F+3 -0.20752 -0.02217 -0.14242 0.07057 -0.04534
|
|
137 14F-3 -0.03445 0.14242 0.02217 0.07057 0.04534
|
|
138 15G 0 -0.00402 -0.06071 -0.06071 0.00000 0.04451
|
|
139 15G+1 0.03115 0.01411 0.04540 0.01742 0.00701
|
|
140 15G-1 0.01555 0.04540 0.01411 -0.01742 0.00701
|
|
141 15G+2 -0.03427 0.05430 -0.05430 0.10860 0.00000
|
|
142 15G-2 0.03230 0.04459 0.04459 0.00000 -0.01982
|
|
143 15G+3 -0.04631 0.04234 -0.01716 0.04109 0.01854
|
|
144 15G-3 -0.04114 0.01716 -0.04234 0.04109 -0.01854
|
|
145 15G+4 0.02250 0.07183 0.07183 0.00000 0.03761
|
|
146 15G-4 -0.04551 -0.00177 0.00177 0.04853 0.00000
|
|
147 3 H 1S 0.08899 0.00000 0.00000 0.00000 -0.18874
|
|
148 2S -1.02570 0.00000 0.00000 0.00000 0.55430
|
|
149 3S 8.18467 0.00000 0.00000 0.00000 -2.76990
|
|
150 4S 4.32713 0.00000 0.00000 0.00000 -0.64051
|
|
151 5S 0.02867 0.00000 0.00000 0.00000 -0.03395
|
|
152 6PX -0.01036 0.00000 -0.00828 -0.00828 0.04897
|
|
153 6PY 0.01414 -0.00828 0.00000 0.00828 0.04897
|
|
154 6PZ -0.01414 -0.00828 -0.00828 0.00000 -0.04897
|
|
155 7PX -0.18527 0.00000 0.00776 0.00776 -0.19962
|
|
156 7PY -0.22647 0.00776 0.00000 -0.00776 -0.19962
|
|
157 7PZ 0.22647 0.00776 0.00776 0.00000 0.19962
|
|
158 8PX 2.91387 0.00000 1.14171 1.14171 -0.82156
|
|
159 8PY 2.39558 1.14171 0.00000 -1.14171 -0.82156
|
|
160 8PZ -2.39558 1.14171 1.14171 0.00000 0.82156
|
|
161 9PX 1.54831 0.00000 0.33758 0.33758 -0.32237
|
|
162 9PY 1.38759 0.33758 0.00000 -0.33758 -0.32237
|
|
163 9PZ -1.38759 0.33758 0.33758 0.00000 0.32237
|
|
164 10D 0 -0.02349 -0.03500 -0.03500 0.00000 0.00000
|
|
165 10D+1 0.02111 0.02010 0.00000 -0.02010 -0.09692
|
|
166 10D-1 0.04601 0.00000 0.02010 0.02010 -0.09692
|
|
167 10D+2 0.04069 -0.02021 0.02021 0.04042 0.00000
|
|
168 10D-2 -0.02111 0.02010 0.02010 0.00000 0.09692
|
|
169 11D 0 0.03104 -0.11656 -0.11656 0.00000 0.00000
|
|
170 11D+1 -0.39876 0.29182 0.00000 -0.29182 0.37235
|
|
171 11D-1 -0.30675 0.00000 0.29182 0.29182 0.37235
|
|
172 11D+2 -0.05376 -0.06730 0.06730 0.13460 0.00000
|
|
173 11D-2 0.39876 0.29182 0.29182 0.00000 -0.37235
|
|
174 12D 0 -0.02712 -0.37916 -0.37916 0.00000 0.00000
|
|
175 12D+1 -0.80486 0.26410 0.00000 -0.26410 0.06214
|
|
176 12D-1 -0.60677 0.00000 0.26410 0.26410 0.06214
|
|
177 12D+2 0.04698 -0.21891 0.21891 0.43782 0.00000
|
|
178 12D-2 0.80486 0.26410 0.26410 0.00000 -0.06214
|
|
179 13F 0 0.02321 0.04563 0.04563 0.00000 -0.01460
|
|
180 13F+1 -0.05729 -0.08338 -0.09376 0.03787 -0.00894
|
|
181 13F-1 -0.06245 -0.09376 -0.08338 -0.03787 -0.00894
|
|
182 13F+2 -0.09698 0.08325 -0.08325 -0.10547 0.00000
|
|
183 13F-2 -0.00256 0.00000 0.00000 0.00000 -0.03077
|
|
184 13F+3 0.07396 -0.06459 -0.01490 0.08705 0.01154
|
|
185 13F-3 0.07774 0.01490 0.06459 0.08705 -0.01154
|
|
186 14F 0 -0.00305 -0.13471 -0.13471 0.00000 -0.05735
|
|
187 14F+1 0.16074 -0.02862 0.03611 0.12887 -0.03512
|
|
188 14F-1 0.03949 0.03611 -0.02862 -0.12887 -0.03512
|
|
189 14F+2 0.05231 0.05867 -0.05867 -0.03620 0.00000
|
|
190 14F-2 -0.24205 0.00000 0.00000 0.00000 0.00540
|
|
191 14F+3 -0.20752 -0.02217 -0.14242 -0.07057 0.04534
|
|
192 14F-3 -0.03445 0.14242 0.02217 -0.07057 -0.04534
|
|
193 15G 0 0.00402 0.06071 0.06071 0.00000 0.04451
|
|
194 15G+1 0.03115 0.01411 0.04540 -0.01742 -0.00701
|
|
195 15G-1 0.01555 0.04540 0.01411 0.01742 -0.00701
|
|
196 15G+2 0.03427 -0.05430 0.05430 0.10860 0.00000
|
|
197 15G-2 -0.03230 -0.04459 -0.04459 0.00000 -0.01982
|
|
198 15G+3 -0.04631 0.04234 -0.01716 -0.04109 -0.01854
|
|
199 15G-3 -0.04114 0.01716 -0.04234 -0.04109 0.01854
|
|
200 15G+4 -0.02250 -0.07183 -0.07183 0.00000 0.03761
|
|
201 15G-4 0.04551 0.00177 -0.00177 0.04853 0.00000
|
|
202 4 H 1S -0.08899 0.00000 0.00000 0.00000 -0.18874
|
|
203 2S 1.02570 0.00000 0.00000 0.00000 0.55430
|
|
204 3S -8.18467 0.00000 0.00000 0.00000 -2.76990
|
|
205 4S -4.32713 0.00000 0.00000 0.00000 -0.64051
|
|
206 5S -0.02867 0.00000 0.00000 0.00000 -0.03395
|
|
207 6PX -0.01036 0.00000 0.00828 -0.00828 -0.04897
|
|
208 6PY -0.01414 0.00828 0.00000 -0.00828 0.04897
|
|
209 6PZ -0.01414 -0.00828 0.00828 0.00000 0.04897
|
|
210 7PX -0.18527 0.00000 -0.00776 0.00776 0.19962
|
|
211 7PY 0.22647 -0.00776 0.00000 0.00776 -0.19962
|
|
212 7PZ 0.22647 0.00776 -0.00776 0.00000 -0.19962
|
|
213 8PX 2.91387 0.00000 -1.14171 1.14171 0.82156
|
|
214 8PY -2.39558 -1.14171 0.00000 1.14171 -0.82156
|
|
215 8PZ -2.39558 1.14171 -1.14171 0.00000 -0.82156
|
|
216 9PX 1.54831 0.00000 -0.33758 0.33758 0.32237
|
|
217 9PY -1.38759 -0.33758 0.00000 0.33758 -0.32237
|
|
218 9PZ -1.38759 0.33758 -0.33758 0.00000 -0.32237
|
|
219 10D 0 0.02349 0.03500 -0.03500 0.00000 0.00000
|
|
220 10D+1 -0.02111 -0.02010 0.00000 0.02010 -0.09692
|
|
221 10D-1 0.04601 0.00000 -0.02010 0.02010 0.09692
|
|
222 10D+2 -0.04069 0.02021 0.02021 -0.04042 0.00000
|
|
223 10D-2 -0.02111 0.02010 -0.02010 0.00000 -0.09692
|
|
224 11D 0 -0.03104 0.11656 -0.11656 0.00000 0.00000
|
|
225 11D+1 0.39876 -0.29182 0.00000 0.29182 0.37235
|
|
226 11D-1 -0.30675 0.00000 -0.29182 0.29182 -0.37235
|
|
227 11D+2 0.05376 0.06730 0.06730 -0.13460 0.00000
|
|
228 11D-2 0.39876 0.29182 -0.29182 0.00000 0.37235
|
|
229 12D 0 0.02712 0.37916 -0.37916 0.00000 0.00000
|
|
230 12D+1 0.80486 -0.26410 0.00000 0.26410 0.06214
|
|
231 12D-1 -0.60677 0.00000 -0.26410 0.26410 -0.06214
|
|
232 12D+2 -0.04698 0.21891 0.21891 -0.43782 0.00000
|
|
233 12D-2 0.80486 0.26410 -0.26410 0.00000 0.06214
|
|
234 13F 0 0.02321 0.04563 -0.04563 0.00000 0.01460
|
|
235 13F+1 -0.05729 -0.08338 0.09376 0.03787 0.00894
|
|
236 13F-1 0.06245 0.09376 -0.08338 0.03787 -0.00894
|
|
237 13F+2 -0.09698 0.08325 0.08325 -0.10547 0.00000
|
|
238 13F-2 0.00256 0.00000 0.00000 0.00000 -0.03077
|
|
239 13F+3 0.07396 -0.06459 0.01490 0.08705 -0.01154
|
|
240 13F-3 -0.07774 -0.01490 0.06459 -0.08705 -0.01154
|
|
241 14F 0 -0.00305 -0.13471 0.13471 0.00000 0.05735
|
|
242 14F+1 0.16074 -0.02862 -0.03611 0.12887 0.03512
|
|
243 14F-1 -0.03949 -0.03611 -0.02862 0.12887 -0.03512
|
|
244 14F+2 0.05231 0.05867 0.05867 -0.03620 0.00000
|
|
245 14F-2 0.24205 0.00000 0.00000 0.00000 0.00540
|
|
246 14F+3 -0.20752 -0.02217 0.14242 -0.07057 -0.04534
|
|
247 14F-3 0.03445 -0.14242 0.02217 0.07057 -0.04534
|
|
248 15G 0 -0.00402 -0.06071 0.06071 0.00000 0.04451
|
|
249 15G+1 -0.03115 -0.01411 0.04540 0.01742 -0.00701
|
|
250 15G-1 0.01555 0.04540 -0.01411 0.01742 0.00701
|
|
251 15G+2 -0.03427 0.05430 0.05430 -0.10860 0.00000
|
|
252 15G-2 -0.03230 -0.04459 0.04459 0.00000 0.01982
|
|
253 15G+3 0.04631 -0.04234 -0.01716 0.04109 -0.01854
|
|
254 15G-3 -0.04114 0.01716 0.04234 -0.04109 -0.01854
|
|
255 15G+4 0.02250 0.07183 -0.07183 0.00000 0.03761
|
|
256 15G-4 0.04551 0.00177 0.00177 0.04853 0.00000
|
|
257 5 H 1S 0.08899 0.00000 0.00000 0.00000 -0.18874
|
|
258 2S -1.02570 0.00000 0.00000 0.00000 0.55430
|
|
259 3S 8.18467 0.00000 0.00000 0.00000 -2.76990
|
|
260 4S 4.32713 0.00000 0.00000 0.00000 -0.64051
|
|
261 5S 0.02867 0.00000 0.00000 0.00000 -0.03395
|
|
262 6PX -0.01036 0.00000 0.00828 0.00828 0.04897
|
|
263 6PY -0.01414 0.00828 0.00000 0.00828 -0.04897
|
|
264 6PZ 0.01414 0.00828 -0.00828 0.00000 0.04897
|
|
265 7PX -0.18527 0.00000 -0.00776 -0.00776 -0.19962
|
|
266 7PY 0.22647 -0.00776 0.00000 -0.00776 0.19962
|
|
267 7PZ -0.22647 -0.00776 0.00776 0.00000 -0.19962
|
|
268 8PX 2.91387 0.00000 -1.14171 -1.14171 -0.82156
|
|
269 8PY -2.39558 -1.14171 0.00000 -1.14171 0.82156
|
|
270 8PZ 2.39558 -1.14171 1.14171 0.00000 -0.82156
|
|
271 9PX 1.54831 0.00000 -0.33758 -0.33758 -0.32237
|
|
272 9PY -1.38759 -0.33758 0.00000 -0.33758 0.32237
|
|
273 9PZ 1.38759 -0.33758 0.33758 0.00000 -0.32237
|
|
274 10D 0 -0.02349 -0.03500 0.03500 0.00000 0.00000
|
|
275 10D+1 -0.02111 -0.02010 0.00000 -0.02010 0.09692
|
|
276 10D-1 0.04601 0.00000 -0.02010 -0.02010 -0.09692
|
|
277 10D+2 0.04069 -0.02021 -0.02021 -0.04042 0.00000
|
|
278 10D-2 0.02111 -0.02010 0.02010 0.00000 -0.09692
|
|
279 11D 0 0.03104 -0.11656 0.11656 0.00000 0.00000
|
|
280 11D+1 0.39876 -0.29182 0.00000 -0.29182 -0.37235
|
|
281 11D-1 -0.30675 0.00000 -0.29182 -0.29182 0.37235
|
|
282 11D+2 -0.05376 -0.06730 -0.06730 -0.13460 0.00000
|
|
283 11D-2 -0.39876 -0.29182 0.29182 0.00000 0.37235
|
|
284 12D 0 -0.02712 -0.37916 0.37916 0.00000 0.00000
|
|
285 12D+1 0.80486 -0.26410 0.00000 -0.26410 -0.06214
|
|
286 12D-1 -0.60677 0.00000 -0.26410 -0.26410 0.06214
|
|
287 12D+2 0.04698 -0.21891 -0.21891 -0.43782 0.00000
|
|
288 12D-2 -0.80486 -0.26410 0.26410 0.00000 0.06214
|
|
289 13F 0 -0.02321 -0.04563 0.04563 0.00000 0.01460
|
|
290 13F+1 -0.05729 -0.08338 0.09376 -0.03787 -0.00894
|
|
291 13F-1 0.06245 0.09376 -0.08338 -0.03787 0.00894
|
|
292 13F+2 0.09698 -0.08325 -0.08325 -0.10547 0.00000
|
|
293 13F-2 -0.00256 0.00000 0.00000 0.00000 -0.03077
|
|
294 13F+3 0.07396 -0.06459 0.01490 -0.08705 0.01154
|
|
295 13F-3 -0.07774 -0.01490 0.06459 0.08705 0.01154
|
|
296 14F 0 0.00305 0.13471 -0.13471 0.00000 0.05735
|
|
297 14F+1 0.16074 -0.02862 -0.03611 -0.12887 -0.03512
|
|
298 14F-1 -0.03949 -0.03611 -0.02862 -0.12887 0.03512
|
|
299 14F+2 -0.05231 -0.05867 -0.05867 -0.03620 0.00000
|
|
300 14F-2 -0.24205 0.00000 0.00000 0.00000 0.00540
|
|
301 14F+3 -0.20752 -0.02217 0.14242 0.07057 0.04534
|
|
302 14F-3 0.03445 -0.14242 0.02217 -0.07057 0.04534
|
|
303 15G 0 0.00402 0.06071 -0.06071 0.00000 0.04451
|
|
304 15G+1 -0.03115 -0.01411 0.04540 -0.01742 0.00701
|
|
305 15G-1 0.01555 0.04540 -0.01411 -0.01742 -0.00701
|
|
306 15G+2 0.03427 -0.05430 -0.05430 -0.10860 0.00000
|
|
307 15G-2 0.03230 0.04459 -0.04459 0.00000 0.01982
|
|
308 15G+3 0.04631 -0.04234 -0.01716 -0.04109 0.01854
|
|
309 15G-3 -0.04114 0.01716 0.04234 0.04109 0.01854
|
|
310 15G+4 -0.02250 -0.07183 0.07183 0.00000 0.03761
|
|
311 15G-4 -0.04551 -0.00177 -0.00177 0.04853 0.00000
|
|
196 197 198 199 200
|
|
(T2)--V (T2)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 11.12814 11.12814 11.12814 11.44366 11.44366
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.12420 0.00000 0.00000
|
|
8 7PY 0.00000 0.12420 0.00000 0.98675 0.00000
|
|
9 7PZ 0.12420 0.00000 0.00000 0.00000 0.98675
|
|
10 8PX 0.00000 0.00000 -2.14837 0.00000 0.00000
|
|
11 8PY 0.00000 -2.14837 0.00000 -4.49007 0.00000
|
|
12 8PZ -2.14837 0.00000 0.00000 0.00000 -4.49007
|
|
13 9PX 0.00000 0.00000 13.16867 0.00000 0.00000
|
|
14 9PY 0.00000 13.16867 0.00000 13.36513 0.00000
|
|
15 9PZ 13.16867 0.00000 0.00000 0.00000 13.36513
|
|
16 10PX 0.00000 0.00000 4.57125 0.00000 0.00000
|
|
17 10PY 0.00000 4.57125 0.00000 9.21536 0.00000
|
|
18 10PZ 4.57125 0.00000 0.00000 0.00000 9.21536
|
|
19 11PX 0.00000 0.00000 0.52330 0.00000 0.00000
|
|
20 11PY 0.00000 0.52330 0.00000 0.06217 0.00000
|
|
21 11PZ 0.52330 0.00000 0.00000 0.00000 0.06217
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 -0.19106 0.00000 -0.38307 0.00000
|
|
24 12D-1 0.00000 0.00000 -0.19106 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 -0.19106 0.00000 0.00000 0.00000 -0.38307
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.20740 0.00000 -0.28351 0.00000
|
|
29 13D-1 0.00000 0.00000 0.20740 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.20740 0.00000 0.00000 0.00000 -0.28351
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 -2.26905 0.00000 7.50979 0.00000
|
|
34 14D-1 0.00000 0.00000 -2.26905 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 -2.26905 0.00000 0.00000 0.00000 7.50979
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.54597 0.00000 2.32963 0.00000
|
|
39 15D-1 0.00000 0.00000 0.54597 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.54597 0.00000 0.00000 0.00000 2.32963
|
|
42 16F 0 -0.84655 0.00000 0.00000 0.00000 0.88912
|
|
43 16F+1 0.00000 0.00000 0.51841 0.00000 0.00000
|
|
44 16F-1 0.00000 0.51841 0.00000 -0.54447 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 -0.66926 0.00000 0.00000
|
|
48 16F-3 0.00000 0.66926 0.00000 -0.70291 0.00000
|
|
49 17F 0 1.88718 0.00000 0.00000 0.00000 -2.20065
|
|
50 17F+1 0.00000 0.00000 -1.15566 0.00000 0.00000
|
|
51 17F-1 0.00000 -1.15566 0.00000 1.34762 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 1.49195 0.00000 0.00000
|
|
55 17F-3 0.00000 -1.49195 0.00000 1.73977 0.00000
|
|
56 18F 0 0.76431 0.00000 0.00000 0.00000 -0.56330
|
|
57 18F+1 0.00000 0.00000 -0.46804 0.00000 0.00000
|
|
58 18F-1 0.00000 -0.46804 0.00000 0.34495 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 0.60424 0.00000 0.00000
|
|
62 18F-3 0.00000 -0.60424 0.00000 0.44533 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 -0.28354 0.00000 -0.06877 0.00000
|
|
65 19G-1 0.00000 0.00000 -0.28354 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.80196 0.00000 0.00000 0.00000 0.19450
|
|
68 19G+3 0.00000 -0.75016 0.00000 -0.18194 0.00000
|
|
69 19G-3 0.00000 0.00000 0.75016 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 -0.75954 0.00000 -0.45128 0.00000
|
|
74 20G-1 0.00000 0.00000 -0.75954 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 2.14831 0.00000 0.00000 0.00000 1.27642
|
|
77 20G+3 0.00000 -2.00956 0.00000 -1.19399 0.00000
|
|
78 20G-3 0.00000 0.00000 2.00956 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 -0.93136 0.00000 0.00000 0.00000 -0.15876
|
|
82 21H+1 0.00000 0.00000 -0.53224 0.00000 0.00000
|
|
83 21H-1 0.00000 -0.53224 0.00000 -0.50856 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 0.37404 0.00000 0.00000
|
|
87 21H-3 0.00000 -0.37404 0.00000 0.51650 0.00000
|
|
88 21H+4 -0.14202 0.00000 0.00000 0.00000 -0.75364
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 -0.68147 0.00000 0.00000
|
|
91 21H-5 0.00000 -0.68147 0.00000 -0.26033 0.00000
|
|
92 2 H 1S -0.13801 -0.13801 -0.13801 -0.20351 -0.20351
|
|
93 2S -0.12140 -0.12140 -0.12140 -0.63432 -0.63432
|
|
94 3S -2.55369 -2.55369 -2.55369 -6.50060 -6.50060
|
|
95 4S -1.81159 -1.81159 -1.81159 -5.18342 -5.18342
|
|
96 5S -0.19998 -0.19998 -0.19998 0.19926 0.19926
|
|
97 6PX -0.04757 -0.04757 -0.03568 -0.09001 -0.09001
|
|
98 6PY -0.04757 -0.03568 -0.04757 -0.08782 -0.09001
|
|
99 6PZ -0.03568 -0.04757 -0.04757 -0.09001 -0.08782
|
|
100 7PX 0.16448 0.16448 0.31926 0.47148 0.47148
|
|
101 7PY 0.16448 0.31926 0.16448 0.45860 0.47148
|
|
102 7PZ 0.31926 0.16448 0.16448 0.47148 0.45860
|
|
103 8PX 1.79393 1.79393 -1.85296 1.33926 1.33926
|
|
104 8PY 1.79393 -1.85296 1.79393 1.16186 1.33926
|
|
105 8PZ -1.85296 1.79393 1.79393 1.33926 1.16186
|
|
106 9PX 0.87599 0.87599 -0.48473 1.43351 1.43351
|
|
107 9PY 0.87599 -0.48473 0.87599 1.01504 1.43351
|
|
108 9PZ -0.48473 0.87599 0.87599 1.43351 1.01504
|
|
109 10D 0 -0.09858 0.04929 0.04929 -0.00026 0.00052
|
|
110 10D+1 0.06370 0.15641 0.06370 0.03645 -0.03109
|
|
111 10D-1 0.06370 0.06370 0.15641 -0.03109 -0.03109
|
|
112 10D+2 0.00000 0.08537 -0.08537 -0.00045 0.00000
|
|
113 10D-2 0.15641 0.06370 0.06370 -0.03109 0.03645
|
|
114 11D 0 0.90865 -0.45433 -0.45433 0.00871 -0.01741
|
|
115 11D+1 0.04098 -0.80272 0.04098 -0.12732 -0.09765
|
|
116 11D-1 0.04098 0.04098 -0.80272 -0.09765 -0.09765
|
|
117 11D+2 0.00000 -0.78692 0.78692 0.01508 0.00000
|
|
118 11D-2 -0.80272 0.04098 0.04098 -0.09765 -0.12732
|
|
119 12D 0 1.25619 -0.62809 -0.62809 -0.01061 0.02121
|
|
120 12D+1 0.41771 -0.91492 0.41771 -0.27884 -0.04980
|
|
121 12D-1 0.41771 0.41771 -0.91492 -0.04980 -0.04980
|
|
122 12D+2 0.00000 -1.08789 1.08789 -0.01837 0.00000
|
|
123 12D-2 -0.91492 0.41771 0.41771 -0.04980 -0.27884
|
|
124 13F 0 0.03536 -0.00504 -0.00504 -0.09099 -0.14415
|
|
125 13F+1 0.06078 -0.05461 -0.02166 0.03500 0.07644
|
|
126 13F-1 0.06078 -0.02166 -0.05461 0.08828 0.07644
|
|
127 13F+2 0.00000 -0.07298 0.07298 -0.02621 0.00000
|
|
128 13F-2 -0.07628 -0.07628 -0.07628 0.20144 0.20144
|
|
129 13F+3 0.04071 -0.04868 0.02796 -0.08798 -0.05588
|
|
130 13F-3 -0.04071 -0.02796 0.04868 0.11396 0.05588
|
|
131 14F 0 -0.21323 0.05067 0.05067 0.07801 0.18192
|
|
132 14F+1 -0.47659 0.41453 0.13058 -0.04869 -0.04686
|
|
133 14F-1 -0.47659 0.13058 0.41453 -0.11140 -0.04686
|
|
134 14F+2 0.00000 0.56359 -0.56359 -0.00116 0.00000
|
|
135 14F-2 0.04721 0.04721 0.04721 -0.24691 -0.24691
|
|
136 14F+3 -0.30507 0.38519 -0.16858 0.06097 0.06238
|
|
137 14F-3 0.30507 0.16858 -0.38519 -0.14382 -0.06238
|
|
138 15G 0 -0.00784 0.02746 0.02746 0.02234 0.02890
|
|
139 15G+1 0.04754 -0.00886 -0.02643 0.02689 0.04583
|
|
140 15G-1 0.04754 -0.02643 -0.00886 -0.01009 0.04583
|
|
141 15G+2 0.00000 -0.03158 0.03158 0.00587 0.00000
|
|
142 15G-2 0.02507 -0.02986 -0.02986 -0.05055 -0.07606
|
|
143 15G+3 0.01395 -0.02345 0.04191 0.07115 0.03671
|
|
144 15G-3 -0.01395 -0.04191 0.02345 -0.05785 -0.03671
|
|
145 15G+4 0.04111 -0.00066 -0.00066 0.02332 0.01555
|
|
146 15G-4 0.00000 -0.03954 0.03954 -0.02989 0.00000
|
|
147 3 H 1S -0.13801 0.13801 0.13801 0.20351 -0.20351
|
|
148 2S -0.12140 0.12140 0.12140 0.63432 -0.63432
|
|
149 3S -2.55369 2.55369 2.55369 6.50060 -6.50060
|
|
150 4S -1.81159 1.81159 1.81159 5.18342 -5.18342
|
|
151 5S -0.19998 0.19998 0.19998 -0.19926 0.19926
|
|
152 6PX 0.04757 -0.04757 -0.03568 -0.09001 0.09001
|
|
153 6PY 0.04757 -0.03568 -0.04757 -0.08782 0.09001
|
|
154 6PZ -0.03568 0.04757 0.04757 0.09001 -0.08782
|
|
155 7PX -0.16448 0.16448 0.31926 0.47148 -0.47148
|
|
156 7PY -0.16448 0.31926 0.16448 0.45860 -0.47148
|
|
157 7PZ 0.31926 -0.16448 -0.16448 -0.47148 0.45860
|
|
158 8PX -1.79393 1.79393 -1.85296 1.33926 -1.33926
|
|
159 8PY -1.79393 -1.85296 1.79393 1.16186 -1.33926
|
|
160 8PZ -1.85296 -1.79393 -1.79393 -1.33926 1.16186
|
|
161 9PX -0.87599 0.87599 -0.48473 1.43351 -1.43351
|
|
162 9PY -0.87599 -0.48473 0.87599 1.01504 -1.43351
|
|
163 9PZ -0.48473 -0.87599 -0.87599 -1.43351 1.01504
|
|
164 10D 0 -0.09858 -0.04929 -0.04929 0.00026 0.00052
|
|
165 10D+1 -0.06370 0.15641 0.06370 0.03645 0.03109
|
|
166 10D-1 -0.06370 0.06370 0.15641 -0.03109 0.03109
|
|
167 10D+2 0.00000 -0.08537 0.08537 0.00045 0.00000
|
|
168 10D-2 0.15641 -0.06370 -0.06370 0.03109 0.03645
|
|
169 11D 0 0.90865 0.45433 0.45433 -0.00871 -0.01741
|
|
170 11D+1 -0.04098 -0.80272 0.04098 -0.12732 0.09765
|
|
171 11D-1 -0.04098 0.04098 -0.80272 -0.09765 0.09765
|
|
172 11D+2 0.00000 0.78692 -0.78692 -0.01508 0.00000
|
|
173 11D-2 -0.80272 -0.04098 -0.04098 0.09765 -0.12732
|
|
174 12D 0 1.25619 0.62809 0.62809 0.01061 0.02121
|
|
175 12D+1 -0.41771 -0.91492 0.41771 -0.27884 0.04980
|
|
176 12D-1 -0.41771 0.41771 -0.91492 -0.04980 0.04980
|
|
177 12D+2 0.00000 1.08789 -1.08789 0.01837 0.00000
|
|
178 12D-2 -0.91492 -0.41771 -0.41771 0.04980 -0.27884
|
|
179 13F 0 0.03536 0.00504 0.00504 0.09099 -0.14415
|
|
180 13F+1 -0.06078 -0.05461 -0.02166 0.03500 -0.07644
|
|
181 13F-1 -0.06078 -0.02166 -0.05461 0.08828 -0.07644
|
|
182 13F+2 0.00000 0.07298 -0.07298 0.02621 0.00000
|
|
183 13F-2 -0.07628 0.07628 0.07628 -0.20144 0.20144
|
|
184 13F+3 -0.04071 -0.04868 0.02796 -0.08798 0.05588
|
|
185 13F-3 0.04071 -0.02796 0.04868 0.11396 -0.05588
|
|
186 14F 0 -0.21323 -0.05067 -0.05067 -0.07801 0.18192
|
|
187 14F+1 0.47659 0.41453 0.13058 -0.04869 0.04686
|
|
188 14F-1 0.47659 0.13058 0.41453 -0.11140 0.04686
|
|
189 14F+2 0.00000 -0.56359 0.56359 0.00116 0.00000
|
|
190 14F-2 0.04721 -0.04721 -0.04721 0.24691 -0.24691
|
|
191 14F+3 0.30507 0.38519 -0.16858 0.06097 -0.06238
|
|
192 14F-3 -0.30507 0.16858 -0.38519 -0.14382 0.06238
|
|
193 15G 0 -0.00784 -0.02746 -0.02746 -0.02234 0.02890
|
|
194 15G+1 -0.04754 -0.00886 -0.02643 0.02689 -0.04583
|
|
195 15G-1 -0.04754 -0.02643 -0.00886 -0.01009 -0.04583
|
|
196 15G+2 0.00000 0.03158 -0.03158 -0.00587 0.00000
|
|
197 15G-2 0.02507 0.02986 0.02986 0.05055 -0.07606
|
|
198 15G+3 -0.01395 -0.02345 0.04191 0.07115 -0.03671
|
|
199 15G-3 0.01395 -0.04191 0.02345 -0.05785 0.03671
|
|
200 15G+4 0.04111 0.00066 0.00066 -0.02332 0.01555
|
|
201 15G-4 0.00000 0.03954 -0.03954 0.02989 0.00000
|
|
202 4 H 1S 0.13801 0.13801 -0.13801 0.20351 0.20351
|
|
203 2S 0.12140 0.12140 -0.12140 0.63432 0.63432
|
|
204 3S 2.55369 2.55369 -2.55369 6.50060 6.50060
|
|
205 4S 1.81159 1.81159 -1.81159 5.18342 5.18342
|
|
206 5S 0.19998 0.19998 -0.19998 -0.19926 -0.19926
|
|
207 6PX 0.04757 0.04757 -0.03568 0.09001 0.09001
|
|
208 6PY -0.04757 -0.03568 0.04757 -0.08782 -0.09001
|
|
209 6PZ -0.03568 -0.04757 0.04757 -0.09001 -0.08782
|
|
210 7PX -0.16448 -0.16448 0.31926 -0.47148 -0.47148
|
|
211 7PY 0.16448 0.31926 -0.16448 0.45860 0.47148
|
|
212 7PZ 0.31926 0.16448 -0.16448 0.47148 0.45860
|
|
213 8PX -1.79393 -1.79393 -1.85296 -1.33926 -1.33926
|
|
214 8PY 1.79393 -1.85296 -1.79393 1.16186 1.33926
|
|
215 8PZ -1.85296 1.79393 -1.79393 1.33926 1.16186
|
|
216 9PX -0.87599 -0.87599 -0.48473 -1.43351 -1.43351
|
|
217 9PY 0.87599 -0.48473 -0.87599 1.01504 1.43351
|
|
218 9PZ -0.48473 0.87599 -0.87599 1.43351 1.01504
|
|
219 10D 0 0.09858 -0.04929 0.04929 0.00026 -0.00052
|
|
220 10D+1 0.06370 0.15641 -0.06370 0.03645 -0.03109
|
|
221 10D-1 -0.06370 -0.06370 0.15641 0.03109 0.03109
|
|
222 10D+2 0.00000 -0.08537 -0.08537 0.00045 0.00000
|
|
223 10D-2 0.15641 0.06370 -0.06370 -0.03109 0.03645
|
|
224 11D 0 -0.90865 0.45433 -0.45433 -0.00871 0.01741
|
|
225 11D+1 0.04098 -0.80272 -0.04098 -0.12732 -0.09765
|
|
226 11D-1 -0.04098 -0.04098 -0.80272 0.09765 0.09765
|
|
227 11D+2 0.00000 0.78692 0.78692 -0.01508 0.00000
|
|
228 11D-2 -0.80272 0.04098 -0.04098 -0.09765 -0.12732
|
|
229 12D 0 -1.25619 0.62809 -0.62809 0.01061 -0.02121
|
|
230 12D+1 0.41771 -0.91492 -0.41771 -0.27884 -0.04980
|
|
231 12D-1 -0.41771 -0.41771 -0.91492 0.04980 0.04980
|
|
232 12D+2 0.00000 1.08789 1.08789 0.01837 0.00000
|
|
233 12D-2 -0.91492 0.41771 -0.41771 -0.04980 -0.27884
|
|
234 13F 0 0.03536 -0.00504 0.00504 -0.09099 -0.14415
|
|
235 13F+1 -0.06078 0.05461 -0.02166 -0.03500 -0.07644
|
|
236 13F-1 0.06078 -0.02166 0.05461 0.08828 0.07644
|
|
237 13F+2 0.00000 -0.07298 -0.07298 -0.02621 0.00000
|
|
238 13F-2 0.07628 0.07628 -0.07628 -0.20144 -0.20144
|
|
239 13F+3 -0.04071 0.04868 0.02796 0.08798 0.05588
|
|
240 13F-3 -0.04071 -0.02796 -0.04868 0.11396 0.05588
|
|
241 14F 0 -0.21323 0.05067 -0.05067 0.07801 0.18192
|
|
242 14F+1 0.47659 -0.41453 0.13058 0.04869 0.04686
|
|
243 14F-1 -0.47659 0.13058 -0.41453 -0.11140 -0.04686
|
|
244 14F+2 0.00000 0.56359 0.56359 -0.00116 0.00000
|
|
245 14F-2 -0.04721 -0.04721 0.04721 0.24691 0.24691
|
|
246 14F+3 0.30507 -0.38519 -0.16858 -0.06097 -0.06238
|
|
247 14F-3 0.30507 0.16858 0.38519 -0.14382 -0.06238
|
|
248 15G 0 0.00784 -0.02746 0.02746 -0.02234 -0.02890
|
|
249 15G+1 0.04754 -0.00886 0.02643 0.02689 0.04583
|
|
250 15G-1 -0.04754 0.02643 -0.00886 0.01009 -0.04583
|
|
251 15G+2 0.00000 0.03158 0.03158 -0.00587 0.00000
|
|
252 15G-2 0.02507 -0.02986 0.02986 -0.05055 -0.07606
|
|
253 15G+3 0.01395 -0.02345 -0.04191 0.07115 0.03671
|
|
254 15G-3 0.01395 0.04191 0.02345 0.05785 0.03671
|
|
255 15G+4 -0.04111 0.00066 -0.00066 -0.02332 -0.01555
|
|
256 15G-4 0.00000 -0.03954 -0.03954 -0.02989 0.00000
|
|
257 5 H 1S 0.13801 -0.13801 0.13801 -0.20351 0.20351
|
|
258 2S 0.12140 -0.12140 0.12140 -0.63432 0.63432
|
|
259 3S 2.55369 -2.55369 2.55369 -6.50060 6.50060
|
|
260 4S 1.81159 -1.81159 1.81159 -5.18342 5.18342
|
|
261 5S 0.19998 -0.19998 0.19998 0.19926 -0.19926
|
|
262 6PX -0.04757 0.04757 -0.03568 0.09001 -0.09001
|
|
263 6PY 0.04757 -0.03568 0.04757 -0.08782 0.09001
|
|
264 6PZ -0.03568 0.04757 -0.04757 0.09001 -0.08782
|
|
265 7PX 0.16448 -0.16448 0.31926 -0.47148 0.47148
|
|
266 7PY -0.16448 0.31926 -0.16448 0.45860 -0.47148
|
|
267 7PZ 0.31926 -0.16448 0.16448 -0.47148 0.45860
|
|
268 8PX 1.79393 -1.79393 -1.85296 -1.33926 1.33926
|
|
269 8PY -1.79393 -1.85296 -1.79393 1.16186 -1.33926
|
|
270 8PZ -1.85296 -1.79393 1.79393 -1.33926 1.16186
|
|
271 9PX 0.87599 -0.87599 -0.48473 -1.43351 1.43351
|
|
272 9PY -0.87599 -0.48473 -0.87599 1.01504 -1.43351
|
|
273 9PZ -0.48473 -0.87599 0.87599 -1.43351 1.01504
|
|
274 10D 0 0.09858 0.04929 -0.04929 -0.00026 -0.00052
|
|
275 10D+1 -0.06370 0.15641 -0.06370 0.03645 0.03109
|
|
276 10D-1 0.06370 -0.06370 0.15641 0.03109 -0.03109
|
|
277 10D+2 0.00000 0.08537 0.08537 -0.00045 0.00000
|
|
278 10D-2 0.15641 -0.06370 0.06370 0.03109 0.03645
|
|
279 11D 0 -0.90865 -0.45433 0.45433 0.00871 0.01741
|
|
280 11D+1 -0.04098 -0.80272 -0.04098 -0.12732 0.09765
|
|
281 11D-1 0.04098 -0.04098 -0.80272 0.09765 -0.09765
|
|
282 11D+2 0.00000 -0.78692 -0.78692 0.01508 0.00000
|
|
283 11D-2 -0.80272 -0.04098 0.04098 0.09765 -0.12732
|
|
284 12D 0 -1.25619 -0.62809 0.62809 -0.01061 -0.02121
|
|
285 12D+1 -0.41771 -0.91492 -0.41771 -0.27884 0.04980
|
|
286 12D-1 0.41771 -0.41771 -0.91492 0.04980 -0.04980
|
|
287 12D+2 0.00000 -1.08789 -1.08789 -0.01837 0.00000
|
|
288 12D-2 -0.91492 -0.41771 0.41771 0.04980 -0.27884
|
|
289 13F 0 0.03536 0.00504 -0.00504 0.09099 -0.14415
|
|
290 13F+1 0.06078 0.05461 -0.02166 -0.03500 0.07644
|
|
291 13F-1 -0.06078 -0.02166 0.05461 0.08828 -0.07644
|
|
292 13F+2 0.00000 0.07298 0.07298 0.02621 0.00000
|
|
293 13F-2 0.07628 -0.07628 0.07628 0.20144 -0.20144
|
|
294 13F+3 0.04071 0.04868 0.02796 0.08798 -0.05588
|
|
295 13F-3 0.04071 -0.02796 -0.04868 0.11396 -0.05588
|
|
296 14F 0 -0.21323 -0.05067 0.05067 -0.07801 0.18192
|
|
297 14F+1 -0.47659 -0.41453 0.13058 0.04869 -0.04686
|
|
298 14F-1 0.47659 0.13058 -0.41453 -0.11140 0.04686
|
|
299 14F+2 0.00000 -0.56359 -0.56359 0.00116 0.00000
|
|
300 14F-2 -0.04721 0.04721 -0.04721 -0.24691 0.24691
|
|
301 14F+3 -0.30507 -0.38519 -0.16858 -0.06097 0.06238
|
|
302 14F-3 -0.30507 0.16858 0.38519 -0.14382 0.06238
|
|
303 15G 0 0.00784 0.02746 -0.02746 0.02234 -0.02890
|
|
304 15G+1 -0.04754 -0.00886 0.02643 0.02689 -0.04583
|
|
305 15G-1 0.04754 0.02643 -0.00886 0.01009 0.04583
|
|
306 15G+2 0.00000 -0.03158 -0.03158 0.00587 0.00000
|
|
307 15G-2 0.02507 0.02986 -0.02986 0.05055 -0.07606
|
|
308 15G+3 -0.01395 -0.02345 -0.04191 0.07115 -0.03671
|
|
309 15G-3 -0.01395 0.04191 0.02345 0.05785 -0.03671
|
|
310 15G+4 -0.04111 -0.00066 0.00066 0.02332 -0.01555
|
|
311 15G-4 0.00000 0.03954 0.03954 0.02989 0.00000
|
|
201 202 203 204 205
|
|
(T2)--V (A1)--V (T1)--V (T1)--V (T1)--V
|
|
Eigenvalues -- 11.44366 11.56346 11.82486 11.82486 11.82486
|
|
1 1 C 1S 0.00000 0.03405 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.69764 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -5.23394 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 20.07877 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 -8.09098 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.48169 0.00000 0.00000 0.00000
|
|
7 7PX 0.98675 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 -4.49007 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 13.36513 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 9.21536 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 0.06217 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 -0.38307 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 -0.28351 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 7.50979 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 2.32963 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 -0.54447 0.00000 -1.27489 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 -1.27489 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 -1.61262
|
|
46 16F-2 0.00000 1.37360 0.00000 0.00000 0.00000
|
|
47 16F+3 0.70291 0.00000 -0.98752 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.98752 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 1.34762 0.00000 4.37919 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 4.37919 0.00000
|
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302 14F-3 0.06097 0.27120 -0.00522 0.44186 0.46020
|
|
303 15G 0 -0.02234 -0.04367 0.01765 -0.01765 0.00000
|
|
304 15G+1 0.01009 -0.00022 -0.10213 0.10578 0.07335
|
|
305 15G-1 0.02689 0.00022 0.10578 -0.10213 0.07335
|
|
306 15G+2 0.00587 0.00000 -0.01578 -0.01578 -0.03157
|
|
307 15G-2 -0.05055 -0.00064 0.04070 -0.04070 0.00000
|
|
308 15G+3 -0.05785 -0.00059 -0.00491 -0.03998 -0.07123
|
|
309 15G-3 -0.07115 -0.00059 0.03998 0.00491 0.07123
|
|
310 15G+4 -0.02332 -0.03691 -0.02088 0.02088 0.00000
|
|
311 15G-4 0.02989 0.00000 0.09380 0.09380 0.11308
|
|
206 207 208 209 210
|
|
(E)--V (E)--V (A2)--V (T1)--V (T1)--V
|
|
Eigenvalues -- 12.40062 12.40062 12.57411 12.73205 12.73205
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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 -1.10263 -0.26883 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 0.26883 -1.10263 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 1.17870 0.28737 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 -0.28737 1.17870 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 1.74897 0.42641 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 -0.42641 1.74897 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.04829 0.01177 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 -0.01177 0.04829 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 -0.09001
|
|
44 16F-1 0.00000 0.00000 0.00000 -0.09001 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 -0.06972
|
|
48 16F-3 0.00000 0.00000 0.00000 0.06972 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 0.41910
|
|
51 17F-1 0.00000 0.00000 0.00000 0.41910 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 0.32463
|
|
55 17F-3 0.00000 0.00000 0.00000 -0.32463 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 0.04477
|
|
58 18F-1 0.00000 0.00000 0.00000 0.04477 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 0.03468
|
|
62 18F-3 0.00000 0.00000 0.00000 -0.03468 0.00000
|
|
63 19G 0 -0.04671 -0.01139 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 -0.05833 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 -0.05833
|
|
66 19G+2 -0.01764 0.07237 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 0.02205 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 -0.02205
|
|
70 19G+4 0.05527 0.01348 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 -0.19755 -0.04816 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.34675 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.34675
|
|
75 20G+2 -0.07461 0.30604 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 -0.13106 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.13106
|
|
79 20G+4 0.23374 0.05699 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 0.04484
|
|
83 21H-1 0.00000 0.00000 0.00000 0.04484 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.10500 0.02560 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 -0.02075
|
|
87 21H-3 0.00000 0.00000 0.00000 0.02075 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 -0.02560 0.10500 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 -0.04641
|
|
91 21H-5 0.00000 0.00000 0.00000 -0.04641 0.00000
|
|
92 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 6PX 0.00349 -0.00365 0.00000 0.01161 0.00000
|
|
98 6PY 0.00142 0.00484 0.00000 0.00000 0.01161
|
|
99 6PZ -0.00490 -0.00119 0.00000 -0.01161 -0.01161
|
|
100 7PX -0.05485 0.05739 0.00000 -0.00077 0.00000
|
|
101 7PY -0.02228 -0.07620 0.00000 0.00000 -0.00077
|
|
102 7PZ 0.07713 0.01880 0.00000 0.00077 0.00077
|
|
103 8PX 0.42715 -0.44696 0.00000 0.20909 0.00000
|
|
104 8PY 0.17351 0.59341 0.00000 0.00000 0.20909
|
|
105 8PZ -0.60066 -0.14644 0.00000 -0.20909 -0.20909
|
|
106 9PX 0.10412 -0.10895 0.00000 0.03987 0.00000
|
|
107 9PY 0.04229 0.14465 0.00000 0.00000 0.03987
|
|
108 9PZ -0.14642 -0.03570 0.00000 -0.03987 -0.03987
|
|
109 10D 0 -0.04942 -0.01205 0.00000 0.04225 0.04225
|
|
110 10D+1 -0.01377 -0.04708 0.00000 0.00000 0.02737
|
|
111 10D-1 -0.03389 0.03546 0.00000 0.02737 0.00000
|
|
112 10D+2 0.01205 -0.04942 0.00000 -0.02439 0.02439
|
|
113 10D-2 0.04766 0.01162 0.00000 -0.02737 -0.02737
|
|
114 11D 0 0.24308 0.05926 0.00000 0.04435 0.04435
|
|
115 11D+1 0.04169 0.14260 0.00000 0.00000 0.04686
|
|
116 11D-1 0.10265 -0.10741 0.00000 0.04686 0.00000
|
|
117 11D+2 -0.05926 0.24308 0.00000 -0.02561 0.02561
|
|
118 11D-2 -0.14434 -0.03519 0.00000 -0.04686 -0.04686
|
|
119 12D 0 0.40916 0.09976 0.00000 0.08691 0.08691
|
|
120 12D+1 0.05585 0.19102 0.00000 0.00000 0.10257
|
|
121 12D-1 0.13750 -0.14388 0.00000 0.10257 0.00000
|
|
122 12D+2 -0.09976 0.40916 0.00000 -0.05018 0.05018
|
|
123 12D-2 -0.19335 -0.04714 0.00000 -0.10257 -0.10257
|
|
124 13F 0 0.00713 0.00174 0.00000 -0.04095 -0.04095
|
|
125 13F+1 0.16827 0.15460 -0.16327 0.04868 -0.04843
|
|
126 13F-1 0.22054 -0.05980 0.16327 -0.04843 0.04868
|
|
127 13F+2 -0.06845 0.28076 0.20652 -0.09330 0.09330
|
|
128 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 13F+3 0.12393 0.12646 -0.12647 0.08950 -0.03751
|
|
130 13F-3 -0.16823 0.05523 -0.12647 0.03751 -0.08950
|
|
131 14F 0 -0.12124 -0.02956 0.00000 0.02461 0.02461
|
|
132 14F+1 -0.25367 -0.13672 0.07543 -0.05967 -0.03641
|
|
133 14F-1 -0.28814 0.00463 -0.07543 -0.03641 -0.05967
|
|
134 14F+2 0.08325 -0.34146 -0.09541 0.09454 -0.09454
|
|
135 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 14F+3 -0.08743 -0.22003 0.05843 -0.07735 -0.02820
|
|
137 14F-3 0.17889 -0.15509 0.05843 0.02820 0.07735
|
|
138 15G 0 0.01990 0.00485 0.00000 0.12875 0.12875
|
|
139 15G+1 -0.00138 -0.03819 0.21538 -0.19768 0.07132
|
|
140 15G-1 -0.01880 0.03327 -0.21538 0.07132 -0.19768
|
|
141 15G+2 0.00752 -0.03083 0.00000 0.11515 -0.11515
|
|
142 15G-2 -0.10178 -0.02482 0.00000 0.25597 0.25597
|
|
143 15G+3 -0.03091 -0.09306 -0.08140 0.07472 0.24669
|
|
144 15G-3 0.07027 -0.06839 -0.08140 -0.24669 -0.07472
|
|
145 15G+4 -0.02355 -0.00574 0.00000 -0.15233 -0.15233
|
|
146 15G-4 -0.00238 0.00976 0.23025 0.02051 -0.02051
|
|
147 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
151 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 6PX -0.00349 0.00365 0.00000 0.01161 0.00000
|
|
153 6PY -0.00142 -0.00484 0.00000 0.00000 0.01161
|
|
154 6PZ -0.00490 -0.00119 0.00000 0.01161 0.01161
|
|
155 7PX 0.05485 -0.05739 0.00000 -0.00077 0.00000
|
|
156 7PY 0.02228 0.07620 0.00000 0.00000 -0.00077
|
|
157 7PZ 0.07713 0.01880 0.00000 -0.00077 -0.00077
|
|
158 8PX -0.42715 0.44696 0.00000 0.20909 0.00000
|
|
159 8PY -0.17351 -0.59341 0.00000 0.00000 0.20909
|
|
160 8PZ -0.60066 -0.14644 0.00000 0.20909 0.20909
|
|
161 9PX -0.10412 0.10895 0.00000 0.03987 0.00000
|
|
162 9PY -0.04229 -0.14465 0.00000 0.00000 0.03987
|
|
163 9PZ -0.14642 -0.03570 0.00000 0.03987 0.03987
|
|
164 10D 0 -0.04942 -0.01205 0.00000 -0.04225 -0.04225
|
|
165 10D+1 0.01377 0.04708 0.00000 0.00000 0.02737
|
|
166 10D-1 0.03389 -0.03546 0.00000 0.02737 0.00000
|
|
167 10D+2 0.01205 -0.04942 0.00000 0.02439 -0.02439
|
|
168 10D-2 0.04766 0.01162 0.00000 0.02737 0.02737
|
|
169 11D 0 0.24308 0.05926 0.00000 -0.04435 -0.04435
|
|
170 11D+1 -0.04169 -0.14260 0.00000 0.00000 0.04686
|
|
171 11D-1 -0.10265 0.10741 0.00000 0.04686 0.00000
|
|
172 11D+2 -0.05926 0.24308 0.00000 0.02561 -0.02561
|
|
173 11D-2 -0.14434 -0.03519 0.00000 0.04686 0.04686
|
|
174 12D 0 0.40916 0.09976 0.00000 -0.08691 -0.08691
|
|
175 12D+1 -0.05585 -0.19102 0.00000 0.00000 0.10257
|
|
176 12D-1 -0.13750 0.14388 0.00000 0.10257 0.00000
|
|
177 12D+2 -0.09976 0.40916 0.00000 0.05018 -0.05018
|
|
178 12D-2 -0.19335 -0.04714 0.00000 0.10257 0.10257
|
|
179 13F 0 0.00713 0.00174 0.00000 0.04095 0.04095
|
|
180 13F+1 -0.16827 -0.15460 0.16327 0.04868 -0.04843
|
|
181 13F-1 -0.22054 0.05980 -0.16327 -0.04843 0.04868
|
|
182 13F+2 -0.06845 0.28076 0.20652 0.09330 -0.09330
|
|
183 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
184 13F+3 -0.12393 -0.12646 0.12647 0.08950 -0.03751
|
|
185 13F-3 0.16823 -0.05523 0.12647 0.03751 -0.08950
|
|
186 14F 0 -0.12124 -0.02956 0.00000 -0.02461 -0.02461
|
|
187 14F+1 0.25367 0.13672 -0.07543 -0.05967 -0.03641
|
|
188 14F-1 0.28814 -0.00463 0.07543 -0.03641 -0.05967
|
|
189 14F+2 0.08325 -0.34146 -0.09541 -0.09454 0.09454
|
|
190 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
191 14F+3 0.08743 0.22003 -0.05843 -0.07735 -0.02820
|
|
192 14F-3 -0.17889 0.15509 -0.05843 0.02820 0.07735
|
|
193 15G 0 0.01990 0.00485 0.00000 -0.12875 -0.12875
|
|
194 15G+1 0.00138 0.03819 -0.21538 -0.19768 0.07132
|
|
195 15G-1 0.01880 -0.03327 0.21538 0.07132 -0.19768
|
|
196 15G+2 0.00752 -0.03083 0.00000 -0.11515 0.11515
|
|
197 15G-2 -0.10178 -0.02482 0.00000 -0.25597 -0.25597
|
|
198 15G+3 0.03091 0.09306 0.08140 0.07472 0.24669
|
|
199 15G-3 -0.07027 0.06839 0.08140 -0.24669 -0.07472
|
|
200 15G+4 -0.02355 -0.00574 0.00000 0.15233 0.15233
|
|
201 15G-4 -0.00238 0.00976 0.23025 -0.02051 0.02051
|
|
202 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
203 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
204 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
205 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
206 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
207 6PX 0.00349 -0.00365 0.00000 -0.01161 0.00000
|
|
208 6PY -0.00142 -0.00484 0.00000 0.00000 -0.01161
|
|
209 6PZ 0.00490 0.00119 0.00000 -0.01161 0.01161
|
|
210 7PX -0.05485 0.05739 0.00000 0.00077 0.00000
|
|
211 7PY 0.02228 0.07620 0.00000 0.00000 0.00077
|
|
212 7PZ -0.07713 -0.01880 0.00000 0.00077 -0.00077
|
|
213 8PX 0.42715 -0.44696 0.00000 -0.20909 0.00000
|
|
214 8PY -0.17351 -0.59341 0.00000 0.00000 -0.20909
|
|
215 8PZ 0.60066 0.14644 0.00000 -0.20909 0.20909
|
|
216 9PX 0.10412 -0.10895 0.00000 -0.03987 0.00000
|
|
217 9PY -0.04229 -0.14465 0.00000 0.00000 -0.03987
|
|
218 9PZ 0.14642 0.03570 0.00000 -0.03987 0.03987
|
|
219 10D 0 -0.04942 -0.01205 0.00000 -0.04225 0.04225
|
|
220 10D+1 0.01377 0.04708 0.00000 0.00000 -0.02737
|
|
221 10D-1 -0.03389 0.03546 0.00000 -0.02737 0.00000
|
|
222 10D+2 0.01205 -0.04942 0.00000 0.02439 0.02439
|
|
223 10D-2 -0.04766 -0.01162 0.00000 -0.02737 0.02737
|
|
224 11D 0 0.24308 0.05926 0.00000 -0.04435 0.04435
|
|
225 11D+1 -0.04169 -0.14260 0.00000 0.00000 -0.04686
|
|
226 11D-1 0.10265 -0.10741 0.00000 -0.04686 0.00000
|
|
227 11D+2 -0.05926 0.24308 0.00000 0.02561 0.02561
|
|
228 11D-2 0.14434 0.03519 0.00000 -0.04686 0.04686
|
|
229 12D 0 0.40916 0.09976 0.00000 -0.08691 0.08691
|
|
230 12D+1 -0.05585 -0.19102 0.00000 0.00000 -0.10257
|
|
231 12D-1 0.13750 -0.14388 0.00000 -0.10257 0.00000
|
|
232 12D+2 -0.09976 0.40916 0.00000 0.05018 0.05018
|
|
233 12D-2 0.19335 0.04714 0.00000 -0.10257 0.10257
|
|
234 13F 0 -0.00713 -0.00174 0.00000 -0.04095 0.04095
|
|
235 13F+1 0.16827 0.15460 -0.16327 -0.04868 -0.04843
|
|
236 13F-1 -0.22054 0.05980 -0.16327 -0.04843 -0.04868
|
|
237 13F+2 0.06845 -0.28076 -0.20652 -0.09330 -0.09330
|
|
238 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 13F+3 0.12393 0.12646 -0.12647 -0.08950 -0.03751
|
|
240 13F-3 0.16823 -0.05523 0.12647 0.03751 0.08950
|
|
241 14F 0 0.12124 0.02956 0.00000 0.02461 -0.02461
|
|
242 14F+1 -0.25367 -0.13672 0.07543 0.05967 -0.03641
|
|
243 14F-1 0.28814 -0.00463 0.07543 -0.03641 0.05967
|
|
244 14F+2 -0.08325 0.34146 0.09541 0.09454 0.09454
|
|
245 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
246 14F+3 -0.08743 -0.22003 0.05843 0.07735 -0.02820
|
|
247 14F-3 -0.17889 0.15509 -0.05843 0.02820 -0.07735
|
|
248 15G 0 0.01990 0.00485 0.00000 -0.12875 0.12875
|
|
249 15G+1 0.00138 0.03819 -0.21538 -0.19768 -0.07132
|
|
250 15G-1 -0.01880 0.03327 -0.21538 -0.07132 -0.19768
|
|
251 15G+2 0.00752 -0.03083 0.00000 -0.11515 -0.11515
|
|
252 15G-2 0.10178 0.02482 0.00000 0.25597 -0.25597
|
|
253 15G+3 0.03091 0.09306 0.08140 0.07472 -0.24669
|
|
254 15G-3 0.07027 -0.06839 -0.08140 0.24669 -0.07472
|
|
255 15G+4 -0.02355 -0.00574 0.00000 0.15233 -0.15233
|
|
256 15G-4 0.00238 -0.00976 -0.23025 0.02051 0.02051
|
|
257 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
260 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
261 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
262 6PX -0.00349 0.00365 0.00000 -0.01161 0.00000
|
|
263 6PY 0.00142 0.00484 0.00000 0.00000 -0.01161
|
|
264 6PZ 0.00490 0.00119 0.00000 0.01161 -0.01161
|
|
265 7PX 0.05485 -0.05739 0.00000 0.00077 0.00000
|
|
266 7PY -0.02228 -0.07620 0.00000 0.00000 0.00077
|
|
267 7PZ -0.07713 -0.01880 0.00000 -0.00077 0.00077
|
|
268 8PX -0.42715 0.44696 0.00000 -0.20909 0.00000
|
|
269 8PY 0.17351 0.59341 0.00000 0.00000 -0.20909
|
|
270 8PZ 0.60066 0.14644 0.00000 0.20909 -0.20909
|
|
271 9PX -0.10412 0.10895 0.00000 -0.03987 0.00000
|
|
272 9PY 0.04229 0.14465 0.00000 0.00000 -0.03987
|
|
273 9PZ 0.14642 0.03570 0.00000 0.03987 -0.03987
|
|
274 10D 0 -0.04942 -0.01205 0.00000 0.04225 -0.04225
|
|
275 10D+1 -0.01377 -0.04708 0.00000 0.00000 -0.02737
|
|
276 10D-1 0.03389 -0.03546 0.00000 -0.02737 0.00000
|
|
277 10D+2 0.01205 -0.04942 0.00000 -0.02439 -0.02439
|
|
278 10D-2 -0.04766 -0.01162 0.00000 0.02737 -0.02737
|
|
279 11D 0 0.24308 0.05926 0.00000 0.04435 -0.04435
|
|
280 11D+1 0.04169 0.14260 0.00000 0.00000 -0.04686
|
|
281 11D-1 -0.10265 0.10741 0.00000 -0.04686 0.00000
|
|
282 11D+2 -0.05926 0.24308 0.00000 -0.02561 -0.02561
|
|
283 11D-2 0.14434 0.03519 0.00000 0.04686 -0.04686
|
|
284 12D 0 0.40916 0.09976 0.00000 0.08691 -0.08691
|
|
285 12D+1 0.05585 0.19102 0.00000 0.00000 -0.10257
|
|
286 12D-1 -0.13750 0.14388 0.00000 -0.10257 0.00000
|
|
287 12D+2 -0.09976 0.40916 0.00000 -0.05018 -0.05018
|
|
288 12D-2 0.19335 0.04714 0.00000 0.10257 -0.10257
|
|
289 13F 0 -0.00713 -0.00174 0.00000 0.04095 -0.04095
|
|
290 13F+1 -0.16827 -0.15460 0.16327 -0.04868 -0.04843
|
|
291 13F-1 0.22054 -0.05980 0.16327 -0.04843 -0.04868
|
|
292 13F+2 0.06845 -0.28076 -0.20652 0.09330 0.09330
|
|
293 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
294 13F+3 -0.12393 -0.12646 0.12647 -0.08950 -0.03751
|
|
295 13F-3 -0.16823 0.05523 -0.12647 0.03751 0.08950
|
|
296 14F 0 0.12124 0.02956 0.00000 -0.02461 0.02461
|
|
297 14F+1 0.25367 0.13672 -0.07543 0.05967 -0.03641
|
|
298 14F-1 -0.28814 0.00463 -0.07543 -0.03641 0.05967
|
|
299 14F+2 -0.08325 0.34146 0.09541 -0.09454 -0.09454
|
|
300 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
301 14F+3 0.08743 0.22003 -0.05843 0.07735 -0.02820
|
|
302 14F-3 0.17889 -0.15509 0.05843 0.02820 -0.07735
|
|
303 15G 0 0.01990 0.00485 0.00000 0.12875 -0.12875
|
|
304 15G+1 -0.00138 -0.03819 0.21538 -0.19768 -0.07132
|
|
305 15G-1 0.01880 -0.03327 0.21538 -0.07132 -0.19768
|
|
306 15G+2 0.00752 -0.03083 0.00000 0.11515 0.11515
|
|
307 15G-2 0.10178 0.02482 0.00000 -0.25597 0.25597
|
|
308 15G+3 -0.03091 -0.09306 -0.08140 0.07472 -0.24669
|
|
309 15G-3 -0.07027 0.06839 0.08140 0.24669 -0.07472
|
|
310 15G+4 -0.02355 -0.00574 0.00000 -0.15233 0.15233
|
|
311 15G-4 0.00238 -0.00976 -0.23025 -0.02051 -0.02051
|
|
211 212 213 214 215
|
|
(T1)--V (T2)--V (T2)--V (T2)--V (E)--V
|
|
Eigenvalues -- 12.73205 12.76250 12.76250 12.76250 12.81222
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 -0.07438 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 -0.07438 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 -0.07438 0.00000
|
|
10 8PX 0.00000 0.52336 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.52336 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.52336 0.00000
|
|
13 9PX 0.00000 -0.77300 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 -0.77300 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 -0.77300 0.00000
|
|
16 10PX 0.00000 -0.33103 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 -0.33103 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 -0.33103 0.00000
|
|
19 11PX 0.00000 0.00318 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00318 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00318 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.27457
|
|
23 12D+1 0.00000 0.00000 -0.29178 0.00000 0.00000
|
|
24 12D-1 0.00000 -0.29178 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.17567
|
|
26 12D-2 0.00000 0.00000 0.00000 -0.29178 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.28790
|
|
28 13D+1 0.00000 0.00000 0.43375 0.00000 0.00000
|
|
29 13D-1 0.00000 0.43375 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 -0.18420
|
|
31 13D-2 0.00000 0.00000 0.00000 0.43375 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.44379
|
|
33 14D+1 0.00000 0.00000 1.68393 0.00000 0.00000
|
|
34 14D-1 0.00000 1.68393 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 -0.28394
|
|
36 14D-2 0.00000 0.00000 0.00000 1.68393 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.03745
|
|
38 15D+1 0.00000 0.00000 -0.00857 0.00000 0.00000
|
|
39 15D-1 0.00000 -0.00857 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 -0.02396
|
|
41 15D-2 0.00000 0.00000 0.00000 -0.00857 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.15177 0.00000
|
|
43 16F+1 0.00000 -0.09294 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 -0.09294 0.00000 0.00000
|
|
45 16F+2 -0.11386 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 0.11998 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 -0.11998 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 -0.64672 0.00000
|
|
50 17F+1 0.00000 0.39603 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.39603 0.00000 0.00000
|
|
52 17F+2 0.53012 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 -0.51128 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.51128 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.08587 0.00000
|
|
57 18F+1 0.00000 -0.05258 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 -0.05258 0.00000 0.00000
|
|
59 18F+2 0.05663 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 0.06789 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 -0.06789 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.05726
|
|
64 19G+1 0.00000 0.00000 -0.02010 0.00000 0.00000
|
|
65 19G-1 0.00000 -0.02010 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.05675
|
|
67 19G-2 0.00000 0.00000 0.00000 0.05684 0.00000
|
|
68 19G+3 0.00000 0.00000 -0.05317 0.00000 0.00000
|
|
69 19G-3 0.00000 0.05317 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 -0.06775
|
|
71 19G-4 -0.06236 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 -0.27060
|
|
73 20G+1 0.00000 0.00000 0.19030 0.00000 0.00000
|
|
74 20G-1 0.00000 0.19030 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 -0.26822
|
|
76 20G-2 0.00000 0.00000 0.00000 -0.53826 0.00000
|
|
77 20G+3 0.00000 0.00000 0.50350 0.00000 0.00000
|
|
78 20G-3 0.00000 -0.50350 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.32018
|
|
80 20G-4 0.37070 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.18794 0.00000
|
|
82 21H+1 0.00000 0.03686 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.03686 0.00000 0.00000
|
|
84 21H+2 -0.06778 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 -0.01095
|
|
86 21H+3 0.00000 -0.17344 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.17344 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 -0.09449 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00701
|
|
90 21H+5 0.00000 0.11318 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.11318 0.00000 0.00000
|
|
92 2 H 1S 0.00000 -0.01125 -0.01125 -0.01125 0.00000
|
|
93 2S 0.00000 0.17420 0.17420 0.17420 0.00000
|
|
94 3S 0.00000 -0.74693 -0.74693 -0.74693 0.00000
|
|
95 4S 0.00000 0.02361 0.02361 0.02361 0.00000
|
|
96 5S 0.00000 -0.04180 -0.04180 -0.04180 0.00000
|
|
97 6PX -0.01161 -0.01661 -0.01814 -0.01814 0.00550
|
|
98 6PY 0.01161 -0.01814 -0.01661 -0.01814 -0.00028
|
|
99 6PZ 0.00000 -0.01814 -0.01814 -0.01661 -0.00522
|
|
100 7PX 0.00077 -0.01272 0.00541 0.00541 -0.02080
|
|
101 7PY -0.00077 0.00541 -0.01272 0.00541 0.00107
|
|
102 7PZ 0.00000 0.00541 0.00541 -0.01272 0.01974
|
|
103 8PX -0.20909 0.82144 0.01519 0.01519 0.21312
|
|
104 8PY 0.20909 0.01519 0.82144 0.01519 -0.01094
|
|
105 8PZ 0.00000 0.01519 0.01519 0.82144 -0.20219
|
|
106 9PX -0.03987 0.21568 0.00288 0.00288 0.05344
|
|
107 9PY 0.03987 0.00288 0.21568 0.00288 -0.00274
|
|
108 9PZ 0.00000 0.00288 0.00288 0.21568 -0.05070
|
|
109 10D 0 0.00000 0.00412 0.00412 -0.00823 0.12569
|
|
110 10D+1 0.02737 0.02627 0.06450 0.02627 0.00193
|
|
111 10D-1 -0.02737 0.06450 0.02627 0.02627 -0.03761
|
|
112 10D+2 0.04878 -0.00713 0.00713 0.00000 -0.08042
|
|
113 10D-2 0.00000 0.02627 0.02627 0.06450 0.03568
|
|
114 11D 0 0.00000 0.09167 0.09167 -0.18333 -0.00773
|
|
115 11D+1 0.04686 -0.13715 0.00151 -0.13715 -0.00132
|
|
116 11D-1 -0.04686 0.00151 -0.13715 -0.13715 0.02568
|
|
117 11D+2 0.05122 -0.15877 0.15877 0.00000 0.00495
|
|
118 11D-2 0.00000 -0.13715 -0.13715 0.00151 -0.02436
|
|
119 12D 0 0.00000 0.18423 0.18423 -0.36845 0.20070
|
|
120 12D+1 0.10257 -0.12525 0.04664 -0.12525 -0.00020
|
|
121 12D-1 -0.10257 0.04664 -0.12525 -0.12525 0.00381
|
|
122 12D+2 0.10036 -0.31909 0.31909 0.00000 -0.12841
|
|
123 12D-2 0.00000 -0.12525 -0.12525 0.04664 -0.00362
|
|
124 13F 0 0.00000 0.11811 0.11811 -0.08069 0.00926
|
|
125 13F+1 0.09883 0.04941 -0.06658 -0.07808 0.01010
|
|
126 13F-1 -0.09883 -0.06658 0.04941 -0.07808 0.00865
|
|
127 13F+2 -0.06126 -0.00727 0.00727 0.00000 -0.00611
|
|
128 13F-2 0.00000 -0.07315 -0.07315 -0.07315 0.00000
|
|
129 13F+3 0.02476 -0.06379 0.09783 0.08892 -0.00452
|
|
130 13F-3 0.02476 -0.09783 0.06379 -0.08892 -0.00733
|
|
131 14F 0 0.00000 -0.11597 -0.11597 0.11141 -0.08848
|
|
132 14F+1 -0.08981 -0.06822 -0.01864 0.16068 -0.07141
|
|
133 14F-1 0.08981 -0.01864 -0.06822 0.16068 -0.02811
|
|
134 14F+2 -0.04605 0.11341 -0.11341 0.00000 0.02118
|
|
135 14F-2 0.00000 0.07208 0.07208 0.07208 0.00000
|
|
136 14F+3 -0.03843 0.08807 -0.16114 -0.02223 0.06266
|
|
137 14F-3 -0.03843 0.16114 -0.08807 0.02223 0.02783
|
|
138 15G 0 0.00000 0.01101 0.01101 0.29533 0.12859
|
|
139 15G+1 0.10968 0.14466 -0.08479 -0.07846 -0.18921
|
|
140 15G-1 -0.10968 -0.08479 0.14466 -0.07846 0.00084
|
|
141 15G+2 -0.23031 -0.25431 0.25431 0.00000 0.12746
|
|
142 15G-2 0.00000 -0.09362 -0.09362 0.23981 0.23059
|
|
143 15G+3 0.23219 0.04540 -0.22433 0.12974 0.05818
|
|
144 15G-3 0.23219 0.22433 -0.04540 -0.12974 -0.25953
|
|
145 15G+4 0.00000 0.20154 0.20154 -0.13488 -0.15215
|
|
146 15G-4 -0.21133 -0.11927 0.11927 0.00000 0.10658
|
|
147 3 H 1S 0.00000 0.01125 0.01125 -0.01125 0.00000
|
|
148 2S 0.00000 -0.17420 -0.17420 0.17420 0.00000
|
|
149 3S 0.00000 0.74693 0.74693 -0.74693 0.00000
|
|
150 4S 0.00000 -0.02361 -0.02361 0.02361 0.00000
|
|
151 5S 0.00000 0.04180 0.04180 -0.04180 0.00000
|
|
152 6PX 0.01161 -0.01661 -0.01814 0.01814 -0.00550
|
|
153 6PY -0.01161 -0.01814 -0.01661 0.01814 0.00028
|
|
154 6PZ 0.00000 0.01814 0.01814 -0.01661 -0.00522
|
|
155 7PX -0.00077 -0.01272 0.00541 -0.00541 0.02080
|
|
156 7PY 0.00077 0.00541 -0.01272 -0.00541 -0.00107
|
|
157 7PZ 0.00000 -0.00541 -0.00541 -0.01272 0.01974
|
|
158 8PX 0.20909 0.82144 0.01519 -0.01519 -0.21312
|
|
159 8PY -0.20909 0.01519 0.82144 -0.01519 0.01094
|
|
160 8PZ 0.00000 -0.01519 -0.01519 0.82144 -0.20219
|
|
161 9PX 0.03987 0.21568 0.00288 -0.00288 -0.05344
|
|
162 9PY -0.03987 0.00288 0.21568 -0.00288 0.00274
|
|
163 9PZ 0.00000 -0.00288 -0.00288 0.21568 -0.05070
|
|
164 10D 0 0.00000 -0.00412 -0.00412 -0.00823 0.12569
|
|
165 10D+1 -0.02737 0.02627 0.06450 -0.02627 -0.00193
|
|
166 10D-1 0.02737 0.06450 0.02627 -0.02627 0.03761
|
|
167 10D+2 0.04878 0.00713 -0.00713 0.00000 -0.08042
|
|
168 10D-2 0.00000 -0.02627 -0.02627 0.06450 0.03568
|
|
169 11D 0 0.00000 -0.09167 -0.09167 -0.18333 -0.00773
|
|
170 11D+1 -0.04686 -0.13715 0.00151 0.13715 0.00132
|
|
171 11D-1 0.04686 0.00151 -0.13715 0.13715 -0.02568
|
|
172 11D+2 0.05122 0.15877 -0.15877 0.00000 0.00495
|
|
173 11D-2 0.00000 0.13715 0.13715 0.00151 -0.02436
|
|
174 12D 0 0.00000 -0.18423 -0.18423 -0.36845 0.20070
|
|
175 12D+1 -0.10257 -0.12525 0.04664 0.12525 0.00020
|
|
176 12D-1 0.10257 0.04664 -0.12525 0.12525 -0.00381
|
|
177 12D+2 0.10036 0.31909 -0.31909 0.00000 -0.12841
|
|
178 12D-2 0.00000 0.12525 0.12525 0.04664 -0.00362
|
|
179 13F 0 0.00000 -0.11811 -0.11811 -0.08069 0.00926
|
|
180 13F+1 -0.09883 0.04941 -0.06658 0.07808 -0.01010
|
|
181 13F-1 0.09883 -0.06658 0.04941 0.07808 -0.00865
|
|
182 13F+2 -0.06126 0.00727 -0.00727 0.00000 -0.00611
|
|
183 13F-2 0.00000 0.07315 0.07315 -0.07315 0.00000
|
|
184 13F+3 -0.02476 -0.06379 0.09783 -0.08892 0.00452
|
|
185 13F-3 -0.02476 -0.09783 0.06379 0.08892 0.00733
|
|
186 14F 0 0.00000 0.11597 0.11597 0.11141 -0.08848
|
|
187 14F+1 0.08981 -0.06822 -0.01864 -0.16068 0.07141
|
|
188 14F-1 -0.08981 -0.01864 -0.06822 -0.16068 0.02811
|
|
189 14F+2 -0.04605 -0.11341 0.11341 0.00000 0.02118
|
|
190 14F-2 0.00000 -0.07208 -0.07208 0.07208 0.00000
|
|
191 14F+3 0.03843 0.08807 -0.16114 0.02223 -0.06266
|
|
192 14F-3 0.03843 0.16114 -0.08807 -0.02223 -0.02783
|
|
193 15G 0 0.00000 -0.01101 -0.01101 0.29533 0.12859
|
|
194 15G+1 -0.10968 0.14466 -0.08479 0.07846 0.18921
|
|
195 15G-1 0.10968 -0.08479 0.14466 0.07846 -0.00084
|
|
196 15G+2 -0.23031 0.25431 -0.25431 0.00000 0.12746
|
|
197 15G-2 0.00000 0.09362 0.09362 0.23981 0.23059
|
|
198 15G+3 -0.23219 0.04540 -0.22433 -0.12974 -0.05818
|
|
199 15G-3 -0.23219 0.22433 -0.04540 0.12974 0.25953
|
|
200 15G+4 0.00000 -0.20154 -0.20154 -0.13488 -0.15215
|
|
201 15G-4 -0.21133 0.11927 -0.11927 0.00000 0.10658
|
|
202 4 H 1S 0.00000 -0.01125 0.01125 0.01125 0.00000
|
|
203 2S 0.00000 0.17420 -0.17420 -0.17420 0.00000
|
|
204 3S 0.00000 -0.74693 0.74693 0.74693 0.00000
|
|
205 4S 0.00000 0.02361 -0.02361 -0.02361 0.00000
|
|
206 5S 0.00000 -0.04180 0.04180 0.04180 0.00000
|
|
207 6PX 0.01161 -0.01661 0.01814 0.01814 0.00550
|
|
208 6PY 0.01161 0.01814 -0.01661 -0.01814 0.00028
|
|
209 6PZ 0.00000 0.01814 -0.01814 -0.01661 0.00522
|
|
210 7PX -0.00077 -0.01272 -0.00541 -0.00541 -0.02080
|
|
211 7PY -0.00077 -0.00541 -0.01272 0.00541 -0.00107
|
|
212 7PZ 0.00000 -0.00541 0.00541 -0.01272 -0.01974
|
|
213 8PX 0.20909 0.82144 -0.01519 -0.01519 0.21312
|
|
214 8PY 0.20909 -0.01519 0.82144 0.01519 0.01094
|
|
215 8PZ 0.00000 -0.01519 0.01519 0.82144 0.20219
|
|
216 9PX 0.03987 0.21568 -0.00288 -0.00288 0.05344
|
|
217 9PY 0.03987 -0.00288 0.21568 0.00288 0.00274
|
|
218 9PZ 0.00000 -0.00288 0.00288 0.21568 0.05070
|
|
219 10D 0 0.00000 0.00412 -0.00412 0.00823 0.12569
|
|
220 10D+1 0.02737 -0.02627 0.06450 0.02627 -0.00193
|
|
221 10D-1 0.02737 0.06450 -0.02627 -0.02627 -0.03761
|
|
222 10D+2 -0.04878 -0.00713 -0.00713 0.00000 -0.08042
|
|
223 10D-2 0.00000 -0.02627 0.02627 0.06450 -0.03568
|
|
224 11D 0 0.00000 0.09167 -0.09167 0.18333 -0.00773
|
|
225 11D+1 0.04686 0.13715 0.00151 -0.13715 0.00132
|
|
226 11D-1 0.04686 0.00151 0.13715 0.13715 0.02568
|
|
227 11D+2 -0.05122 -0.15877 -0.15877 0.00000 0.00495
|
|
228 11D-2 0.00000 0.13715 -0.13715 0.00151 0.02436
|
|
229 12D 0 0.00000 0.18423 -0.18423 0.36845 0.20070
|
|
230 12D+1 0.10257 0.12525 0.04664 -0.12525 0.00020
|
|
231 12D-1 0.10257 0.04664 0.12525 0.12525 0.00381
|
|
232 12D+2 -0.10036 -0.31909 -0.31909 0.00000 -0.12841
|
|
233 12D-2 0.00000 0.12525 -0.12525 0.04664 0.00362
|
|
234 13F 0 0.00000 -0.11811 0.11811 -0.08069 -0.00926
|
|
235 13F+1 -0.09883 0.04941 0.06658 0.07808 0.01010
|
|
236 13F-1 -0.09883 0.06658 0.04941 -0.07808 -0.00865
|
|
237 13F+2 -0.06126 0.00727 0.00727 0.00000 0.00611
|
|
238 13F-2 0.00000 -0.07315 0.07315 0.07315 0.00000
|
|
239 13F+3 -0.02476 -0.06379 -0.09783 -0.08892 -0.00452
|
|
240 13F-3 0.02476 0.09783 0.06379 -0.08892 0.00733
|
|
241 14F 0 0.00000 0.11597 -0.11597 0.11141 0.08848
|
|
242 14F+1 0.08981 -0.06822 0.01864 -0.16068 -0.07141
|
|
243 14F-1 0.08981 0.01864 -0.06822 0.16068 0.02811
|
|
244 14F+2 -0.04605 -0.11341 -0.11341 0.00000 -0.02118
|
|
245 14F-2 0.00000 0.07208 -0.07208 -0.07208 0.00000
|
|
246 14F+3 0.03843 0.08807 0.16114 0.02223 0.06266
|
|
247 14F-3 -0.03843 -0.16114 -0.08807 0.02223 -0.02783
|
|
248 15G 0 0.00000 0.01101 -0.01101 -0.29533 0.12859
|
|
249 15G+1 0.10968 -0.14466 -0.08479 -0.07846 0.18921
|
|
250 15G-1 0.10968 -0.08479 -0.14466 0.07846 0.00084
|
|
251 15G+2 0.23031 -0.25431 -0.25431 0.00000 0.12746
|
|
252 15G-2 0.00000 0.09362 -0.09362 0.23981 -0.23059
|
|
253 15G+3 0.23219 -0.04540 -0.22433 0.12974 -0.05818
|
|
254 15G-3 -0.23219 0.22433 0.04540 0.12974 -0.25953
|
|
255 15G+4 0.00000 0.20154 -0.20154 0.13488 -0.15215
|
|
256 15G-4 -0.21133 0.11927 0.11927 0.00000 -0.10658
|
|
257 5 H 1S 0.00000 0.01125 -0.01125 0.01125 0.00000
|
|
258 2S 0.00000 -0.17420 0.17420 -0.17420 0.00000
|
|
259 3S 0.00000 0.74693 -0.74693 0.74693 0.00000
|
|
260 4S 0.00000 -0.02361 0.02361 -0.02361 0.00000
|
|
261 5S 0.00000 0.04180 -0.04180 0.04180 0.00000
|
|
262 6PX -0.01161 -0.01661 0.01814 -0.01814 -0.00550
|
|
263 6PY -0.01161 0.01814 -0.01661 0.01814 -0.00028
|
|
264 6PZ 0.00000 -0.01814 0.01814 -0.01661 0.00522
|
|
265 7PX 0.00077 -0.01272 -0.00541 0.00541 0.02080
|
|
266 7PY 0.00077 -0.00541 -0.01272 -0.00541 0.00107
|
|
267 7PZ 0.00000 0.00541 -0.00541 -0.01272 -0.01974
|
|
268 8PX -0.20909 0.82144 -0.01519 0.01519 -0.21312
|
|
269 8PY -0.20909 -0.01519 0.82144 -0.01519 -0.01094
|
|
270 8PZ 0.00000 0.01519 -0.01519 0.82144 0.20219
|
|
271 9PX -0.03987 0.21568 -0.00288 0.00288 -0.05344
|
|
272 9PY -0.03987 -0.00288 0.21568 -0.00288 -0.00274
|
|
273 9PZ 0.00000 0.00288 -0.00288 0.21568 0.05070
|
|
274 10D 0 0.00000 -0.00412 0.00412 0.00823 0.12569
|
|
275 10D+1 -0.02737 -0.02627 0.06450 -0.02627 0.00193
|
|
276 10D-1 -0.02737 0.06450 -0.02627 0.02627 0.03761
|
|
277 10D+2 -0.04878 0.00713 0.00713 0.00000 -0.08042
|
|
278 10D-2 0.00000 0.02627 -0.02627 0.06450 -0.03568
|
|
279 11D 0 0.00000 -0.09167 0.09167 0.18333 -0.00773
|
|
280 11D+1 -0.04686 0.13715 0.00151 0.13715 -0.00132
|
|
281 11D-1 -0.04686 0.00151 0.13715 -0.13715 -0.02568
|
|
282 11D+2 -0.05122 0.15877 0.15877 0.00000 0.00495
|
|
283 11D-2 0.00000 -0.13715 0.13715 0.00151 0.02436
|
|
284 12D 0 0.00000 -0.18423 0.18423 0.36845 0.20070
|
|
285 12D+1 -0.10257 0.12525 0.04664 0.12525 -0.00020
|
|
286 12D-1 -0.10257 0.04664 0.12525 -0.12525 -0.00381
|
|
287 12D+2 -0.10036 0.31909 0.31909 0.00000 -0.12841
|
|
288 12D-2 0.00000 -0.12525 0.12525 0.04664 0.00362
|
|
289 13F 0 0.00000 0.11811 -0.11811 -0.08069 -0.00926
|
|
290 13F+1 0.09883 0.04941 0.06658 -0.07808 -0.01010
|
|
291 13F-1 0.09883 0.06658 0.04941 0.07808 0.00865
|
|
292 13F+2 -0.06126 -0.00727 -0.00727 0.00000 0.00611
|
|
293 13F-2 0.00000 0.07315 -0.07315 0.07315 0.00000
|
|
294 13F+3 0.02476 -0.06379 -0.09783 0.08892 0.00452
|
|
295 13F-3 -0.02476 0.09783 0.06379 0.08892 -0.00733
|
|
296 14F 0 0.00000 -0.11597 0.11597 0.11141 0.08848
|
|
297 14F+1 -0.08981 -0.06822 0.01864 0.16068 0.07141
|
|
298 14F-1 -0.08981 0.01864 -0.06822 -0.16068 -0.02811
|
|
299 14F+2 -0.04605 0.11341 0.11341 0.00000 -0.02118
|
|
300 14F-2 0.00000 -0.07208 0.07208 -0.07208 0.00000
|
|
301 14F+3 -0.03843 0.08807 0.16114 -0.02223 -0.06266
|
|
302 14F-3 0.03843 -0.16114 -0.08807 -0.02223 0.02783
|
|
303 15G 0 0.00000 -0.01101 0.01101 -0.29533 0.12859
|
|
304 15G+1 -0.10968 -0.14466 -0.08479 0.07846 -0.18921
|
|
305 15G-1 -0.10968 -0.08479 -0.14466 -0.07846 -0.00084
|
|
306 15G+2 0.23031 0.25431 0.25431 0.00000 0.12746
|
|
307 15G-2 0.00000 -0.09362 0.09362 0.23981 -0.23059
|
|
308 15G+3 -0.23219 -0.04540 -0.22433 -0.12974 0.05818
|
|
309 15G-3 0.23219 0.22433 0.04540 -0.12974 0.25953
|
|
310 15G+4 0.00000 -0.20154 0.20154 0.13488 -0.15215
|
|
311 15G-4 -0.21133 -0.11927 -0.11927 0.00000 -0.10658
|
|
216 217 218 219 220
|
|
(E)--V (T1)--V (T1)--V (T1)--V (T2)--V
|
|
Eigenvalues -- 12.81222 12.86299 12.86299 12.86299 12.95448
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.30375
|
|
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 -1.22719
|
|
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 -0.67943
|
|
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 -1.87098
|
|
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 -0.06816
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 -0.17567 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.46318
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 -0.27457 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.18420 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 -0.94909
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.28790 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.28394 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 -2.53066
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.44379 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.02396 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 -0.97404
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.03745 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 -0.09940 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 -0.09940 0.00000 0.08901
|
|
45 16F+2 0.00000 0.00000 0.00000 -0.12573 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 -0.07699 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.07699 0.00000 0.11492
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.23593 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.23593 0.00000 -0.50675
|
|
52 17F+2 0.00000 0.00000 0.00000 0.29843 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.18275 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 -0.18275 0.00000 -0.65421
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.72490 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.72490 0.00000 -0.50406
|
|
59 18F+2 0.00000 0.00000 0.00000 0.91693 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.56150 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 -0.56150 0.00000 -0.65073
|
|
63 19G 0 0.03663 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.08272 0.00000 0.04154
|
|
65 19G-1 0.00000 0.08272 0.00000 0.00000 0.00000
|
|
66 19G+2 -0.08870 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 -0.03127 0.00000 0.10991
|
|
69 19G-3 0.00000 0.03127 0.00000 0.00000 0.00000
|
|
70 19G+4 -0.04334 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.08843 0.00000
|
|
72 20G 0 -0.17313 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 -0.02296 0.00000 -0.24208
|
|
74 20G-1 0.00000 -0.02296 0.00000 0.00000 0.00000
|
|
75 20G+2 0.41922 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 0.00868 0.00000 -0.64047
|
|
78 20G-3 0.00000 -0.00868 0.00000 0.00000 0.00000
|
|
79 20G+4 0.20486 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 -0.02454 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 -0.05102 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 -0.05102 0.00000 -0.15480
|
|
84 21H+2 0.00000 0.00000 0.00000 0.07714 0.00000
|
|
85 21H-2 -0.00701 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.02362 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 -0.02362 0.00000 -0.12424
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 -0.01095 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.05281 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.05281 0.00000 -0.20511
|
|
92 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.09284
|
|
93 2S 0.00000 0.00000 0.00000 0.00000 -0.65445
|
|
94 3S 0.00000 0.00000 0.00000 0.00000 2.63120
|
|
95 4S 0.00000 0.00000 0.00000 0.00000 1.52862
|
|
96 5S 0.00000 0.00000 0.00000 0.00000 0.00546
|
|
97 6PX -0.00285 0.00000 -0.02368 0.02368 -0.00010
|
|
98 6PY 0.00619 -0.02368 0.00000 -0.02368 0.00736
|
|
99 6PZ -0.00334 0.02368 0.02368 0.00000 -0.00010
|
|
100 7PX 0.01078 0.00000 -0.05443 0.05443 0.09122
|
|
101 7PY -0.02341 -0.05443 0.00000 -0.05443 0.11737
|
|
102 7PZ 0.01263 0.05443 0.05443 0.00000 0.09122
|
|
103 8PX -0.11042 0.00000 0.34830 -0.34830 -0.43505
|
|
104 8PY 0.23978 0.34830 0.00000 0.34830 -1.54199
|
|
105 8PZ -0.12936 -0.34830 -0.34830 0.00000 -0.43505
|
|
106 9PX -0.02769 0.00000 0.20721 -0.20721 -0.37050
|
|
107 9PY 0.06013 0.20721 0.00000 0.20721 -0.70163
|
|
108 9PZ -0.03244 -0.20721 -0.20721 0.00000 -0.37050
|
|
109 10D 0 0.08042 -0.04928 -0.04928 0.00000 0.00090
|
|
110 10D+1 -0.04232 0.01329 0.00000 0.01329 -0.01894
|
|
111 10D-1 0.01949 0.00000 0.01329 -0.01329 -0.04804
|
|
112 10D+2 0.12569 -0.02845 0.02845 -0.05690 0.00155
|
|
113 10D-2 0.02283 -0.01329 -0.01329 0.00000 -0.04804
|
|
114 11D 0 -0.00495 0.06781 0.06781 0.00000 -0.11484
|
|
115 11D+1 0.02889 0.00273 0.00000 0.00273 0.01671
|
|
116 11D-1 -0.01331 0.00000 0.00273 -0.00273 0.24507
|
|
117 11D+2 -0.00773 0.03915 -0.03915 0.07830 -0.19891
|
|
118 11D-2 -0.01559 -0.00273 -0.00273 0.00000 0.24507
|
|
119 12D 0 0.12841 0.25129 0.25129 0.00000 -0.15565
|
|
120 12D+1 0.00429 0.03657 0.00000 0.03657 0.01728
|
|
121 12D-1 -0.00198 0.00000 0.03657 -0.03657 0.41958
|
|
122 12D+2 0.20070 0.14508 -0.14508 0.29016 -0.26960
|
|
123 12D-2 -0.00232 -0.03657 -0.03657 0.00000 0.41958
|
|
124 13F 0 0.00592 0.13395 0.13395 0.00000 0.17502
|
|
125 13F+1 0.00487 0.29899 -0.12478 -0.28884 -0.21984
|
|
126 13F-1 0.00713 -0.12478 0.29899 0.28884 -0.11485
|
|
127 13F+2 0.00955 -0.26160 0.26160 0.37820 -0.14251
|
|
128 13F-2 0.00000 0.00000 0.00000 0.00000 0.41722
|
|
129 13F+3 0.01016 0.23160 -0.26609 -0.05430 0.05109
|
|
130 13F-3 0.00836 0.26609 -0.23160 -0.05430 -0.14827
|
|
131 14F 0 -0.05661 -0.12063 -0.12063 0.00000 -0.00659
|
|
132 14F+1 0.00200 -0.17573 0.02885 0.17659 0.17402
|
|
133 14F-1 -0.06567 0.02885 -0.17573 -0.17659 0.04299
|
|
134 14F+2 -0.03311 0.12993 -0.12993 -0.22229 0.21502
|
|
135 14F-2 0.00000 0.00000 0.00000 0.00000 -0.36562
|
|
136 14F+3 -0.05957 -0.13612 0.17494 -0.01580 0.12646
|
|
137 14F-3 -0.08186 -0.17494 0.13612 -0.01580 0.05550
|
|
138 15G 0 0.08227 0.00190 0.00190 0.00000 -0.00045
|
|
139 15G+1 0.08826 -0.02974 -0.01118 0.10219 -0.03760
|
|
140 15G-1 -0.20878 -0.01118 -0.02974 -0.10219 0.01101
|
|
141 15G+2 -0.19921 -0.00170 0.00170 -0.00340 -0.02038
|
|
142 15G-2 0.14754 0.10245 0.10245 0.00000 -0.01901
|
|
143 15G+3 0.25899 0.12077 0.00423 0.07090 -0.09947
|
|
144 15G-3 0.05572 -0.00423 -0.12077 0.07090 -0.01616
|
|
145 15G+4 -0.09735 -0.00225 -0.00225 0.00000 -0.01578
|
|
146 15G-4 -0.16658 -0.07052 0.07052 -0.01195 0.00458
|
|
147 3 H 1S 0.00000 0.00000 0.00000 0.00000 -0.09284
|
|
148 2S 0.00000 0.00000 0.00000 0.00000 0.65445
|
|
149 3S 0.00000 0.00000 0.00000 0.00000 -2.63120
|
|
150 4S 0.00000 0.00000 0.00000 0.00000 -1.52862
|
|
151 5S 0.00000 0.00000 0.00000 0.00000 -0.00546
|
|
152 6PX 0.00285 0.00000 -0.02368 -0.02368 -0.00010
|
|
153 6PY -0.00619 -0.02368 0.00000 0.02368 0.00736
|
|
154 6PZ -0.00334 -0.02368 -0.02368 0.00000 0.00010
|
|
155 7PX -0.01078 0.00000 -0.05443 -0.05443 0.09122
|
|
156 7PY 0.02341 -0.05443 0.00000 0.05443 0.11737
|
|
157 7PZ 0.01263 -0.05443 -0.05443 0.00000 -0.09122
|
|
158 8PX 0.11042 0.00000 0.34830 0.34830 -0.43505
|
|
159 8PY -0.23978 0.34830 0.00000 -0.34830 -1.54199
|
|
160 8PZ -0.12936 0.34830 0.34830 0.00000 0.43505
|
|
161 9PX 0.02769 0.00000 0.20721 0.20721 -0.37050
|
|
162 9PY -0.06013 0.20721 0.00000 -0.20721 -0.70163
|
|
163 9PZ -0.03244 0.20721 0.20721 0.00000 0.37050
|
|
164 10D 0 0.08042 0.04928 0.04928 0.00000 -0.00090
|
|
165 10D+1 0.04232 0.01329 0.00000 -0.01329 -0.01894
|
|
166 10D-1 -0.01949 0.00000 0.01329 0.01329 -0.04804
|
|
167 10D+2 0.12569 0.02845 -0.02845 -0.05690 -0.00155
|
|
168 10D-2 0.02283 0.01329 0.01329 0.00000 0.04804
|
|
169 11D 0 -0.00495 -0.06781 -0.06781 0.00000 0.11484
|
|
170 11D+1 -0.02889 0.00273 0.00000 -0.00273 0.01671
|
|
171 11D-1 0.01331 0.00000 0.00273 0.00273 0.24507
|
|
172 11D+2 -0.00773 -0.03915 0.03915 0.07830 0.19891
|
|
173 11D-2 -0.01559 0.00273 0.00273 0.00000 -0.24507
|
|
174 12D 0 0.12841 -0.25129 -0.25129 0.00000 0.15565
|
|
175 12D+1 -0.00429 0.03657 0.00000 -0.03657 0.01728
|
|
176 12D-1 0.00198 0.00000 0.03657 0.03657 0.41958
|
|
177 12D+2 0.20070 -0.14508 0.14508 0.29016 0.26960
|
|
178 12D-2 -0.00232 0.03657 0.03657 0.00000 -0.41958
|
|
179 13F 0 0.00592 -0.13395 -0.13395 0.00000 -0.17502
|
|
180 13F+1 -0.00487 0.29899 -0.12478 0.28884 -0.21984
|
|
181 13F-1 -0.00713 -0.12478 0.29899 -0.28884 -0.11485
|
|
182 13F+2 0.00955 0.26160 -0.26160 0.37820 0.14251
|
|
183 13F-2 0.00000 0.00000 0.00000 0.00000 -0.41722
|
|
184 13F+3 -0.01016 0.23160 -0.26609 0.05430 0.05109
|
|
185 13F-3 -0.00836 0.26609 -0.23160 0.05430 -0.14827
|
|
186 14F 0 -0.05661 0.12063 0.12063 0.00000 0.00659
|
|
187 14F+1 -0.00200 -0.17573 0.02885 -0.17659 0.17402
|
|
188 14F-1 0.06567 0.02885 -0.17573 0.17659 0.04299
|
|
189 14F+2 -0.03311 -0.12993 0.12993 -0.22229 -0.21502
|
|
190 14F-2 0.00000 0.00000 0.00000 0.00000 0.36562
|
|
191 14F+3 0.05957 -0.13612 0.17494 0.01580 0.12646
|
|
192 14F-3 0.08186 -0.17494 0.13612 0.01580 0.05550
|
|
193 15G 0 0.08227 -0.00190 -0.00190 0.00000 0.00045
|
|
194 15G+1 -0.08826 -0.02974 -0.01118 -0.10219 -0.03760
|
|
195 15G-1 0.20878 -0.01118 -0.02974 0.10219 0.01101
|
|
196 15G+2 -0.19921 0.00170 -0.00170 -0.00340 0.02038
|
|
197 15G-2 0.14754 -0.10245 -0.10245 0.00000 0.01901
|
|
198 15G+3 -0.25899 0.12077 0.00423 -0.07090 -0.09947
|
|
199 15G-3 -0.05572 -0.00423 -0.12077 -0.07090 -0.01616
|
|
200 15G+4 -0.09735 0.00225 0.00225 0.00000 0.01578
|
|
201 15G-4 -0.16658 0.07052 -0.07052 -0.01195 -0.00458
|
|
202 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.09284
|
|
203 2S 0.00000 0.00000 0.00000 0.00000 0.65445
|
|
204 3S 0.00000 0.00000 0.00000 0.00000 -2.63120
|
|
205 4S 0.00000 0.00000 0.00000 0.00000 -1.52862
|
|
206 5S 0.00000 0.00000 0.00000 0.00000 -0.00546
|
|
207 6PX -0.00285 0.00000 0.02368 -0.02368 0.00010
|
|
208 6PY -0.00619 0.02368 0.00000 -0.02368 0.00736
|
|
209 6PZ 0.00334 -0.02368 0.02368 0.00000 -0.00010
|
|
210 7PX 0.01078 0.00000 0.05443 -0.05443 -0.09122
|
|
211 7PY 0.02341 0.05443 0.00000 -0.05443 0.11737
|
|
212 7PZ -0.01263 -0.05443 0.05443 0.00000 0.09122
|
|
213 8PX -0.11042 0.00000 -0.34830 0.34830 0.43505
|
|
214 8PY -0.23978 -0.34830 0.00000 0.34830 -1.54199
|
|
215 8PZ 0.12936 0.34830 -0.34830 0.00000 -0.43505
|
|
216 9PX -0.02769 0.00000 -0.20721 0.20721 0.37050
|
|
217 9PY -0.06013 -0.20721 0.00000 0.20721 -0.70163
|
|
218 9PZ 0.03244 0.20721 -0.20721 0.00000 -0.37050
|
|
219 10D 0 0.08042 -0.04928 0.04928 0.00000 -0.00090
|
|
220 10D+1 0.04232 -0.01329 0.00000 0.01329 -0.01894
|
|
221 10D-1 0.01949 0.00000 -0.01329 0.01329 0.04804
|
|
222 10D+2 0.12569 -0.02845 -0.02845 0.05690 -0.00155
|
|
223 10D-2 -0.02283 0.01329 -0.01329 0.00000 -0.04804
|
|
224 11D 0 -0.00495 0.06781 -0.06781 0.00000 0.11484
|
|
225 11D+1 -0.02889 -0.00273 0.00000 0.00273 0.01671
|
|
226 11D-1 -0.01331 0.00000 -0.00273 0.00273 -0.24507
|
|
227 11D+2 -0.00773 0.03915 0.03915 -0.07830 0.19891
|
|
228 11D-2 0.01559 0.00273 -0.00273 0.00000 0.24507
|
|
229 12D 0 0.12841 0.25129 -0.25129 0.00000 0.15565
|
|
230 12D+1 -0.00429 -0.03657 0.00000 0.03657 0.01728
|
|
231 12D-1 -0.00198 0.00000 -0.03657 0.03657 -0.41958
|
|
232 12D+2 0.20070 0.14508 0.14508 -0.29016 0.26960
|
|
233 12D-2 0.00232 0.03657 -0.03657 0.00000 0.41958
|
|
234 13F 0 -0.00592 -0.13395 0.13395 0.00000 0.17502
|
|
235 13F+1 0.00487 0.29899 0.12478 0.28884 0.21984
|
|
236 13F-1 -0.00713 0.12478 0.29899 0.28884 -0.11485
|
|
237 13F+2 -0.00955 0.26160 0.26160 0.37820 -0.14251
|
|
238 13F-2 0.00000 0.00000 0.00000 0.00000 -0.41722
|
|
239 13F+3 0.01016 0.23160 0.26609 0.05430 -0.05109
|
|
240 13F-3 -0.00836 -0.26609 -0.23160 -0.05430 -0.14827
|
|
241 14F 0 0.05661 0.12063 -0.12063 0.00000 -0.00659
|
|
242 14F+1 0.00200 -0.17573 -0.02885 -0.17659 -0.17402
|
|
243 14F-1 0.06567 -0.02885 -0.17573 -0.17659 0.04299
|
|
244 14F+2 0.03311 -0.12993 -0.12993 -0.22229 0.21502
|
|
245 14F-2 0.00000 0.00000 0.00000 0.00000 0.36562
|
|
246 14F+3 -0.05957 -0.13612 -0.17494 0.01580 -0.12646
|
|
247 14F-3 0.08186 0.17494 0.13612 -0.01580 0.05550
|
|
248 15G 0 0.08227 0.00190 -0.00190 0.00000 0.00045
|
|
249 15G+1 -0.08826 0.02974 -0.01118 0.10219 -0.03760
|
|
250 15G-1 -0.20878 -0.01118 0.02974 0.10219 -0.01101
|
|
251 15G+2 -0.19921 -0.00170 -0.00170 0.00340 0.02038
|
|
252 15G-2 -0.14754 -0.10245 0.10245 0.00000 -0.01901
|
|
253 15G+3 -0.25899 -0.12077 0.00423 0.07090 -0.09947
|
|
254 15G-3 0.05572 -0.00423 0.12077 -0.07090 0.01616
|
|
255 15G+4 -0.09735 -0.00225 0.00225 0.00000 0.01578
|
|
256 15G-4 0.16658 0.07052 0.07052 -0.01195 0.00458
|
|
257 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.09284
|
|
258 2S 0.00000 0.00000 0.00000 0.00000 -0.65445
|
|
259 3S 0.00000 0.00000 0.00000 0.00000 2.63120
|
|
260 4S 0.00000 0.00000 0.00000 0.00000 1.52862
|
|
261 5S 0.00000 0.00000 0.00000 0.00000 0.00546
|
|
262 6PX 0.00285 0.00000 0.02368 0.02368 0.00010
|
|
263 6PY 0.00619 0.02368 0.00000 0.02368 0.00736
|
|
264 6PZ 0.00334 0.02368 -0.02368 0.00000 0.00010
|
|
265 7PX -0.01078 0.00000 0.05443 0.05443 -0.09122
|
|
266 7PY -0.02341 0.05443 0.00000 0.05443 0.11737
|
|
267 7PZ -0.01263 0.05443 -0.05443 0.00000 -0.09122
|
|
268 8PX 0.11042 0.00000 -0.34830 -0.34830 0.43505
|
|
269 8PY 0.23978 -0.34830 0.00000 -0.34830 -1.54199
|
|
270 8PZ 0.12936 -0.34830 0.34830 0.00000 0.43505
|
|
271 9PX 0.02769 0.00000 -0.20721 -0.20721 0.37050
|
|
272 9PY 0.06013 -0.20721 0.00000 -0.20721 -0.70163
|
|
273 9PZ 0.03244 -0.20721 0.20721 0.00000 0.37050
|
|
274 10D 0 0.08042 0.04928 -0.04928 0.00000 0.00090
|
|
275 10D+1 -0.04232 -0.01329 0.00000 -0.01329 -0.01894
|
|
276 10D-1 -0.01949 0.00000 -0.01329 -0.01329 0.04804
|
|
277 10D+2 0.12569 0.02845 0.02845 0.05690 0.00155
|
|
278 10D-2 -0.02283 -0.01329 0.01329 0.00000 0.04804
|
|
279 11D 0 -0.00495 -0.06781 0.06781 0.00000 -0.11484
|
|
280 11D+1 0.02889 -0.00273 0.00000 -0.00273 0.01671
|
|
281 11D-1 0.01331 0.00000 -0.00273 -0.00273 -0.24507
|
|
282 11D+2 -0.00773 -0.03915 -0.03915 -0.07830 -0.19891
|
|
283 11D-2 0.01559 -0.00273 0.00273 0.00000 -0.24507
|
|
284 12D 0 0.12841 -0.25129 0.25129 0.00000 -0.15565
|
|
285 12D+1 0.00429 -0.03657 0.00000 -0.03657 0.01728
|
|
286 12D-1 0.00198 0.00000 -0.03657 -0.03657 -0.41958
|
|
287 12D+2 0.20070 -0.14508 -0.14508 -0.29016 -0.26960
|
|
288 12D-2 0.00232 -0.03657 0.03657 0.00000 -0.41958
|
|
289 13F 0 -0.00592 0.13395 -0.13395 0.00000 -0.17502
|
|
290 13F+1 -0.00487 0.29899 0.12478 -0.28884 0.21984
|
|
291 13F-1 0.00713 0.12478 0.29899 -0.28884 -0.11485
|
|
292 13F+2 -0.00955 -0.26160 -0.26160 0.37820 0.14251
|
|
293 13F-2 0.00000 0.00000 0.00000 0.00000 0.41722
|
|
294 13F+3 -0.01016 0.23160 0.26609 -0.05430 -0.05109
|
|
295 13F-3 0.00836 -0.26609 -0.23160 0.05430 -0.14827
|
|
296 14F 0 0.05661 -0.12063 0.12063 0.00000 0.00659
|
|
297 14F+1 -0.00200 -0.17573 -0.02885 0.17659 -0.17402
|
|
298 14F-1 -0.06567 -0.02885 -0.17573 0.17659 0.04299
|
|
299 14F+2 0.03311 0.12993 0.12993 -0.22229 -0.21502
|
|
300 14F-2 0.00000 0.00000 0.00000 0.00000 -0.36562
|
|
301 14F+3 0.05957 -0.13612 -0.17494 -0.01580 -0.12646
|
|
302 14F-3 -0.08186 0.17494 0.13612 0.01580 0.05550
|
|
303 15G 0 0.08227 -0.00190 0.00190 0.00000 -0.00045
|
|
304 15G+1 0.08826 0.02974 -0.01118 -0.10219 -0.03760
|
|
305 15G-1 0.20878 -0.01118 0.02974 -0.10219 -0.01101
|
|
306 15G+2 -0.19921 0.00170 0.00170 0.00340 -0.02038
|
|
307 15G-2 -0.14754 0.10245 -0.10245 0.00000 0.01901
|
|
308 15G+3 0.25899 -0.12077 0.00423 -0.07090 -0.09947
|
|
309 15G-3 -0.05572 -0.00423 0.12077 0.07090 0.01616
|
|
310 15G+4 -0.09735 0.00225 -0.00225 0.00000 -0.01578
|
|
311 15G-4 0.16658 -0.07052 -0.07052 -0.01195 -0.00458
|
|
221 222 223 224 225
|
|
(T2)--V (T2)--V (A2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 12.95448 12.95448 13.00076 13.02189 13.02189
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.30375 0.00000 0.00000 0.00000 -0.56595
|
|
8 7PY 0.00000 0.00000 0.00000 -0.56595 0.00000
|
|
9 7PZ 0.00000 0.30375 0.00000 0.00000 0.00000
|
|
10 8PX -1.22719 0.00000 0.00000 0.00000 2.15675
|
|
11 8PY 0.00000 0.00000 0.00000 2.15675 0.00000
|
|
12 8PZ 0.00000 -1.22719 0.00000 0.00000 0.00000
|
|
13 9PX -0.67943 0.00000 0.00000 0.00000 2.26822
|
|
14 9PY 0.00000 0.00000 0.00000 2.26822 0.00000
|
|
15 9PZ 0.00000 -0.67943 0.00000 0.00000 0.00000
|
|
16 10PX -1.87098 0.00000 0.00000 0.00000 1.02509
|
|
17 10PY 0.00000 0.00000 0.00000 1.02509 0.00000
|
|
18 10PZ 0.00000 -1.87098 0.00000 0.00000 0.00000
|
|
19 11PX -0.06816 0.00000 0.00000 0.00000 0.15811
|
|
20 11PY 0.00000 0.00000 0.00000 0.15811 0.00000
|
|
21 11PZ 0.00000 -0.06816 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 -1.08284 0.00000
|
|
24 12D-1 0.46318 0.00000 0.00000 0.00000 -1.08284
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.46318 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 2.17346 0.00000
|
|
29 13D-1 -0.94909 0.00000 0.00000 0.00000 2.17346
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 -0.94909 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 0.04081 0.00000
|
|
34 14D-1 -2.53066 0.00000 0.00000 0.00000 0.04081
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 -2.53066 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 0.09085 0.00000
|
|
39 15D-1 -0.97404 0.00000 0.00000 0.00000 0.09085
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 -0.97404 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 -0.14536 0.00000 0.00000 0.00000
|
|
43 16F+1 0.08901 0.00000 0.00000 0.00000 -0.09091
|
|
44 16F-1 0.00000 0.00000 0.00000 -0.09091 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 -0.11492 0.00000 0.00000 0.00000 0.11736
|
|
48 16F-3 0.00000 0.00000 0.00000 -0.11736 0.00000
|
|
49 17F 0 0.00000 0.82752 0.00000 0.00000 0.00000
|
|
50 17F+1 -0.50675 0.00000 0.00000 0.00000 0.34859
|
|
51 17F-1 0.00000 0.00000 0.00000 0.34859 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 0.65421 0.00000 0.00000 0.00000 -0.45003
|
|
55 17F-3 0.00000 0.00000 0.00000 0.45003 0.00000
|
|
56 18F 0 0.00000 0.82312 0.00000 0.00000 0.00000
|
|
57 18F+1 -0.50406 0.00000 0.00000 0.00000 -0.17718
|
|
58 18F-1 0.00000 0.00000 0.00000 -0.17718 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 0.65073 0.00000 0.00000 0.00000 0.22874
|
|
62 18F-3 0.00000 0.00000 0.00000 -0.22874 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.01100 0.00000
|
|
65 19G-1 0.04154 0.00000 0.00000 0.00000 0.01100
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 -0.11750 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.02911 0.00000
|
|
69 19G-3 -0.10991 0.00000 0.00000 0.00000 -0.02911
|
|
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 -0.06948 0.00000
|
|
74 20G-1 -0.24208 0.00000 0.00000 0.00000 -0.06948
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.68469 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 -0.18383 0.00000
|
|
78 20G-3 0.64047 0.00000 0.00000 0.00000 0.18383
|
|
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 -0.28381 0.00000 0.00000 0.00000
|
|
82 21H+1 -0.15480 0.00000 0.00000 0.00000 0.06261
|
|
83 21H-1 0.00000 0.00000 0.00000 0.06261 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 0.12424 0.00000 0.00000 0.00000 0.19028
|
|
87 21H-3 0.00000 0.00000 0.00000 -0.19028 0.00000
|
|
88 21H+4 0.00000 -0.03038 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 -0.20511 0.00000 0.00000 0.00000 -0.02461
|
|
91 21H-5 0.00000 0.00000 0.00000 -0.02461 0.00000
|
|
92 2 H 1S 0.09284 0.09284 0.00000 -0.14602 -0.14602
|
|
93 2S -0.65445 -0.65445 0.00000 0.80987 0.80987
|
|
94 3S 2.63120 2.63120 0.00000 -1.98017 -1.98017
|
|
95 4S 1.52862 1.52862 0.00000 -1.63389 -1.63389
|
|
96 5S 0.00546 0.00546 0.00000 -0.06649 -0.06649
|
|
97 6PX 0.00736 -0.00010 0.00000 -0.00343 -0.00409
|
|
98 6PY -0.00010 -0.00010 0.00000 -0.00409 -0.00343
|
|
99 6PZ -0.00010 0.00736 0.00000 -0.00343 -0.00343
|
|
100 7PX 0.11737 0.09122 0.00000 -0.12488 -0.19538
|
|
101 7PY 0.09122 0.09122 0.00000 -0.19538 -0.12488
|
|
102 7PZ 0.09122 0.11737 0.00000 -0.12488 -0.12488
|
|
103 8PX -1.54199 -0.43505 0.00000 0.94417 0.90885
|
|
104 8PY -0.43505 -0.43505 0.00000 0.90885 0.94417
|
|
105 8PZ -0.43505 -1.54199 0.00000 0.94417 0.94417
|
|
106 9PX -0.70163 -0.37050 0.00000 0.69601 0.78729
|
|
107 9PY -0.37050 -0.37050 0.00000 0.78729 0.69601
|
|
108 9PZ -0.37050 -0.70163 0.00000 0.69601 0.69601
|
|
109 10D 0 0.00090 -0.00179 0.00000 -0.01225 -0.01225
|
|
110 10D+1 -0.04804 -0.04804 0.00000 0.08144 0.03803
|
|
111 10D-1 -0.01894 -0.04804 0.00000 0.03803 0.08144
|
|
112 10D+2 -0.00155 0.00000 0.00000 -0.02122 0.02122
|
|
113 10D-2 -0.04804 -0.01894 0.00000 0.03803 0.03803
|
|
114 11D 0 -0.11484 0.22968 0.00000 -0.01230 -0.01230
|
|
115 11D+1 0.24507 0.24507 0.00000 -0.24687 -0.23522
|
|
116 11D-1 0.01671 0.24507 0.00000 -0.23522 -0.24687
|
|
117 11D+2 0.19891 0.00000 0.00000 -0.02130 0.02130
|
|
118 11D-2 0.24507 0.01671 0.00000 -0.23522 -0.23522
|
|
119 12D 0 -0.15565 0.31131 0.00000 0.03897 0.03897
|
|
120 12D+1 0.41958 0.41958 0.00000 -0.42115 -0.58714
|
|
121 12D-1 0.01728 0.41958 0.00000 -0.58714 -0.42115
|
|
122 12D+2 0.26960 0.00000 0.00000 0.06750 -0.06750
|
|
123 12D-2 0.41958 0.01728 0.00000 -0.58714 -0.58714
|
|
124 13F 0 0.17502 0.18754 0.00000 0.23748 0.23748
|
|
125 13F+1 -0.11485 0.00549 -0.22415 -0.07155 -0.10225
|
|
126 13F-1 -0.21984 0.00549 0.22415 -0.10225 -0.07155
|
|
127 13F+2 0.14251 0.00000 0.28353 0.09345 -0.09345
|
|
128 13F-2 0.41722 0.41722 0.00000 0.00074 0.00074
|
|
129 13F+3 0.14827 0.22563 -0.17362 0.24497 0.13201
|
|
130 13F-3 -0.05109 -0.22563 -0.17362 -0.13201 -0.24497
|
|
131 14F 0 -0.00659 -0.07021 0.00000 -0.26725 -0.26725
|
|
132 14F+1 0.04299 -0.16595 0.12011 0.05841 0.16696
|
|
133 14F-1 0.17402 -0.16595 -0.12011 0.16696 0.05841
|
|
134 14F+2 -0.21502 0.00000 -0.15193 -0.13313 0.13313
|
|
135 14F-2 -0.36562 -0.36562 0.00000 0.29353 0.29353
|
|
136 14F+3 -0.05550 -0.13688 0.09304 -0.29281 -0.21554
|
|
137 14F-3 -0.12646 0.13688 0.09304 0.21554 0.29281
|
|
138 15G 0 -0.00045 -0.02323 0.00000 0.06108 0.06108
|
|
139 15G+1 0.01101 0.00243 -0.16356 0.04389 -0.06238
|
|
140 15G-1 -0.03760 0.00243 0.16356 -0.06238 0.04389
|
|
141 15G+2 0.02038 0.00000 0.00000 -0.07303 0.07303
|
|
142 15G-2 -0.01901 0.10634 0.00000 -0.03521 -0.03521
|
|
143 15G+3 0.01616 0.01940 0.06182 0.11613 0.06122
|
|
144 15G-3 0.09947 -0.01940 0.06182 -0.06122 -0.11613
|
|
145 15G+4 -0.01578 0.01118 0.00000 -0.00358 -0.00358
|
|
146 15G-4 -0.00458 0.00000 -0.17485 -0.08000 0.08000
|
|
147 3 H 1S -0.09284 0.09284 0.00000 0.14602 0.14602
|
|
148 2S 0.65445 -0.65445 0.00000 -0.80987 -0.80987
|
|
149 3S -2.63120 2.63120 0.00000 1.98017 1.98017
|
|
150 4S -1.52862 1.52862 0.00000 1.63389 1.63389
|
|
151 5S -0.00546 0.00546 0.00000 0.06649 0.06649
|
|
152 6PX 0.00736 0.00010 0.00000 -0.00343 -0.00409
|
|
153 6PY -0.00010 0.00010 0.00000 -0.00409 -0.00343
|
|
154 6PZ 0.00010 0.00736 0.00000 0.00343 0.00343
|
|
155 7PX 0.11737 -0.09122 0.00000 -0.12488 -0.19538
|
|
156 7PY 0.09122 -0.09122 0.00000 -0.19538 -0.12488
|
|
157 7PZ -0.09122 0.11737 0.00000 0.12488 0.12488
|
|
158 8PX -1.54199 0.43505 0.00000 0.94417 0.90885
|
|
159 8PY -0.43505 0.43505 0.00000 0.90885 0.94417
|
|
160 8PZ 0.43505 -1.54199 0.00000 -0.94417 -0.94417
|
|
161 9PX -0.70163 0.37050 0.00000 0.69601 0.78729
|
|
162 9PY -0.37050 0.37050 0.00000 0.78729 0.69601
|
|
163 9PZ 0.37050 -0.70163 0.00000 -0.69601 -0.69601
|
|
164 10D 0 -0.00090 -0.00179 0.00000 0.01225 0.01225
|
|
165 10D+1 -0.04804 0.04804 0.00000 0.08144 0.03803
|
|
166 10D-1 -0.01894 0.04804 0.00000 0.03803 0.08144
|
|
167 10D+2 0.00155 0.00000 0.00000 0.02122 -0.02122
|
|
168 10D-2 0.04804 -0.01894 0.00000 -0.03803 -0.03803
|
|
169 11D 0 0.11484 0.22968 0.00000 0.01230 0.01230
|
|
170 11D+1 0.24507 -0.24507 0.00000 -0.24687 -0.23522
|
|
171 11D-1 0.01671 -0.24507 0.00000 -0.23522 -0.24687
|
|
172 11D+2 -0.19891 0.00000 0.00000 0.02130 -0.02130
|
|
173 11D-2 -0.24507 0.01671 0.00000 0.23522 0.23522
|
|
174 12D 0 0.15565 0.31131 0.00000 -0.03897 -0.03897
|
|
175 12D+1 0.41958 -0.41958 0.00000 -0.42115 -0.58714
|
|
176 12D-1 0.01728 -0.41958 0.00000 -0.58714 -0.42115
|
|
177 12D+2 -0.26960 0.00000 0.00000 -0.06750 0.06750
|
|
178 12D-2 -0.41958 0.01728 0.00000 0.58714 0.58714
|
|
179 13F 0 -0.17502 0.18754 0.00000 -0.23748 -0.23748
|
|
180 13F+1 -0.11485 -0.00549 0.22415 -0.07155 -0.10225
|
|
181 13F-1 -0.21984 -0.00549 -0.22415 -0.10225 -0.07155
|
|
182 13F+2 -0.14251 0.00000 0.28353 -0.09345 0.09345
|
|
183 13F-2 -0.41722 0.41722 0.00000 -0.00074 -0.00074
|
|
184 13F+3 0.14827 -0.22563 0.17362 0.24497 0.13201
|
|
185 13F-3 -0.05109 0.22563 0.17362 -0.13201 -0.24497
|
|
186 14F 0 0.00659 -0.07021 0.00000 0.26725 0.26725
|
|
187 14F+1 0.04299 0.16595 -0.12011 0.05841 0.16696
|
|
188 14F-1 0.17402 0.16595 0.12011 0.16696 0.05841
|
|
189 14F+2 0.21502 0.00000 -0.15193 0.13313 -0.13313
|
|
190 14F-2 0.36562 -0.36562 0.00000 -0.29353 -0.29353
|
|
191 14F+3 -0.05550 0.13688 -0.09304 -0.29281 -0.21554
|
|
192 14F-3 -0.12646 -0.13688 -0.09304 0.21554 0.29281
|
|
193 15G 0 0.00045 -0.02323 0.00000 -0.06108 -0.06108
|
|
194 15G+1 0.01101 -0.00243 0.16356 0.04389 -0.06238
|
|
195 15G-1 -0.03760 -0.00243 -0.16356 -0.06238 0.04389
|
|
196 15G+2 -0.02038 0.00000 0.00000 0.07303 -0.07303
|
|
197 15G-2 0.01901 0.10634 0.00000 0.03521 0.03521
|
|
198 15G+3 0.01616 -0.01940 -0.06182 0.11613 0.06122
|
|
199 15G-3 0.09947 0.01940 -0.06182 -0.06122 -0.11613
|
|
200 15G+4 0.01578 0.01118 0.00000 0.00358 0.00358
|
|
201 15G-4 0.00458 0.00000 -0.17485 0.08000 -0.08000
|
|
202 4 H 1S 0.09284 -0.09284 0.00000 0.14602 -0.14602
|
|
203 2S -0.65445 0.65445 0.00000 -0.80987 0.80987
|
|
204 3S 2.63120 -2.63120 0.00000 1.98017 -1.98017
|
|
205 4S 1.52862 -1.52862 0.00000 1.63389 -1.63389
|
|
206 5S 0.00546 -0.00546 0.00000 0.06649 -0.06649
|
|
207 6PX 0.00736 0.00010 0.00000 0.00343 -0.00409
|
|
208 6PY 0.00010 -0.00010 0.00000 -0.00409 0.00343
|
|
209 6PZ 0.00010 0.00736 0.00000 -0.00343 0.00343
|
|
210 7PX 0.11737 -0.09122 0.00000 0.12488 -0.19538
|
|
211 7PY -0.09122 0.09122 0.00000 -0.19538 0.12488
|
|
212 7PZ -0.09122 0.11737 0.00000 -0.12488 0.12488
|
|
213 8PX -1.54199 0.43505 0.00000 -0.94417 0.90885
|
|
214 8PY 0.43505 -0.43505 0.00000 0.90885 -0.94417
|
|
215 8PZ 0.43505 -1.54199 0.00000 0.94417 -0.94417
|
|
216 9PX -0.70163 0.37050 0.00000 -0.69601 0.78729
|
|
217 9PY 0.37050 -0.37050 0.00000 0.78729 -0.69601
|
|
218 9PZ 0.37050 -0.70163 0.00000 0.69601 -0.69601
|
|
219 10D 0 0.00090 0.00179 0.00000 0.01225 -0.01225
|
|
220 10D+1 0.04804 -0.04804 0.00000 0.08144 -0.03803
|
|
221 10D-1 -0.01894 0.04804 0.00000 -0.03803 0.08144
|
|
222 10D+2 -0.00155 0.00000 0.00000 0.02122 0.02122
|
|
223 10D-2 0.04804 -0.01894 0.00000 0.03803 -0.03803
|
|
224 11D 0 -0.11484 -0.22968 0.00000 0.01230 -0.01230
|
|
225 11D+1 -0.24507 0.24507 0.00000 -0.24687 0.23522
|
|
226 11D-1 0.01671 -0.24507 0.00000 0.23522 -0.24687
|
|
227 11D+2 0.19891 0.00000 0.00000 0.02130 0.02130
|
|
228 11D-2 -0.24507 0.01671 0.00000 -0.23522 0.23522
|
|
229 12D 0 -0.15565 -0.31131 0.00000 -0.03897 0.03897
|
|
230 12D+1 -0.41958 0.41958 0.00000 -0.42115 0.58714
|
|
231 12D-1 0.01728 -0.41958 0.00000 0.58714 -0.42115
|
|
232 12D+2 0.26960 0.00000 0.00000 -0.06750 -0.06750
|
|
233 12D-2 -0.41958 0.01728 0.00000 -0.58714 0.58714
|
|
234 13F 0 -0.17502 0.18754 0.00000 0.23748 -0.23748
|
|
235 13F+1 -0.11485 -0.00549 -0.22415 0.07155 -0.10225
|
|
236 13F-1 0.21984 0.00549 -0.22415 -0.10225 0.07155
|
|
237 13F+2 -0.14251 0.00000 -0.28353 0.09345 0.09345
|
|
238 13F-2 0.41722 -0.41722 0.00000 -0.00074 0.00074
|
|
239 13F+3 0.14827 -0.22563 -0.17362 -0.24497 0.13201
|
|
240 13F-3 0.05109 -0.22563 0.17362 -0.13201 0.24497
|
|
241 14F 0 0.00659 -0.07021 0.00000 -0.26725 0.26725
|
|
242 14F+1 0.04299 0.16595 0.12011 -0.05841 0.16696
|
|
243 14F-1 -0.17402 -0.16595 0.12011 0.16696 -0.05841
|
|
244 14F+2 0.21502 0.00000 0.15193 -0.13313 -0.13313
|
|
245 14F-2 -0.36562 0.36562 0.00000 -0.29353 0.29353
|
|
246 14F+3 -0.05550 0.13688 0.09304 0.29281 -0.21554
|
|
247 14F-3 0.12646 0.13688 -0.09304 0.21554 -0.29281
|
|
248 15G 0 -0.00045 0.02323 0.00000 -0.06108 0.06108
|
|
249 15G+1 -0.01101 0.00243 0.16356 0.04389 0.06238
|
|
250 15G-1 -0.03760 -0.00243 0.16356 0.06238 0.04389
|
|
251 15G+2 0.02038 0.00000 0.00000 0.07303 0.07303
|
|
252 15G-2 0.01901 0.10634 0.00000 -0.03521 0.03521
|
|
253 15G+3 -0.01616 0.01940 -0.06182 0.11613 -0.06122
|
|
254 15G-3 0.09947 0.01940 0.06182 0.06122 -0.11613
|
|
255 15G+4 -0.01578 -0.01118 0.00000 0.00358 -0.00358
|
|
256 15G-4 0.00458 0.00000 0.17485 -0.08000 -0.08000
|
|
257 5 H 1S -0.09284 -0.09284 0.00000 -0.14602 0.14602
|
|
258 2S 0.65445 0.65445 0.00000 0.80987 -0.80987
|
|
259 3S -2.63120 -2.63120 0.00000 -1.98017 1.98017
|
|
260 4S -1.52862 -1.52862 0.00000 -1.63389 1.63389
|
|
261 5S -0.00546 -0.00546 0.00000 -0.06649 0.06649
|
|
262 6PX 0.00736 -0.00010 0.00000 0.00343 -0.00409
|
|
263 6PY 0.00010 0.00010 0.00000 -0.00409 0.00343
|
|
264 6PZ -0.00010 0.00736 0.00000 0.00343 -0.00343
|
|
265 7PX 0.11737 0.09122 0.00000 0.12488 -0.19538
|
|
266 7PY -0.09122 -0.09122 0.00000 -0.19538 0.12488
|
|
267 7PZ 0.09122 0.11737 0.00000 0.12488 -0.12488
|
|
268 8PX -1.54199 -0.43505 0.00000 -0.94417 0.90885
|
|
269 8PY 0.43505 0.43505 0.00000 0.90885 -0.94417
|
|
270 8PZ -0.43505 -1.54199 0.00000 -0.94417 0.94417
|
|
271 9PX -0.70163 -0.37050 0.00000 -0.69601 0.78729
|
|
272 9PY 0.37050 0.37050 0.00000 0.78729 -0.69601
|
|
273 9PZ -0.37050 -0.70163 0.00000 -0.69601 0.69601
|
|
274 10D 0 -0.00090 0.00179 0.00000 -0.01225 0.01225
|
|
275 10D+1 0.04804 0.04804 0.00000 0.08144 -0.03803
|
|
276 10D-1 -0.01894 -0.04804 0.00000 -0.03803 0.08144
|
|
277 10D+2 0.00155 0.00000 0.00000 -0.02122 -0.02122
|
|
278 10D-2 -0.04804 -0.01894 0.00000 -0.03803 0.03803
|
|
279 11D 0 0.11484 -0.22968 0.00000 -0.01230 0.01230
|
|
280 11D+1 -0.24507 -0.24507 0.00000 -0.24687 0.23522
|
|
281 11D-1 0.01671 0.24507 0.00000 0.23522 -0.24687
|
|
282 11D+2 -0.19891 0.00000 0.00000 -0.02130 -0.02130
|
|
283 11D-2 0.24507 0.01671 0.00000 0.23522 -0.23522
|
|
284 12D 0 0.15565 -0.31131 0.00000 0.03897 -0.03897
|
|
285 12D+1 -0.41958 -0.41958 0.00000 -0.42115 0.58714
|
|
286 12D-1 0.01728 0.41958 0.00000 0.58714 -0.42115
|
|
287 12D+2 -0.26960 0.00000 0.00000 0.06750 0.06750
|
|
288 12D-2 0.41958 0.01728 0.00000 0.58714 -0.58714
|
|
289 13F 0 0.17502 0.18754 0.00000 -0.23748 0.23748
|
|
290 13F+1 -0.11485 0.00549 0.22415 0.07155 -0.10225
|
|
291 13F-1 0.21984 -0.00549 0.22415 -0.10225 0.07155
|
|
292 13F+2 0.14251 0.00000 -0.28353 -0.09345 -0.09345
|
|
293 13F-2 -0.41722 -0.41722 0.00000 0.00074 -0.00074
|
|
294 13F+3 0.14827 0.22563 0.17362 -0.24497 0.13201
|
|
295 13F-3 0.05109 0.22563 -0.17362 -0.13201 0.24497
|
|
296 14F 0 -0.00659 -0.07021 0.00000 0.26725 -0.26725
|
|
297 14F+1 0.04299 -0.16595 -0.12011 -0.05841 0.16696
|
|
298 14F-1 -0.17402 0.16595 -0.12011 0.16696 -0.05841
|
|
299 14F+2 -0.21502 0.00000 0.15193 0.13313 0.13313
|
|
300 14F-2 0.36562 0.36562 0.00000 0.29353 -0.29353
|
|
301 14F+3 -0.05550 -0.13688 -0.09304 0.29281 -0.21554
|
|
302 14F-3 0.12646 -0.13688 0.09304 0.21554 -0.29281
|
|
303 15G 0 0.00045 0.02323 0.00000 0.06108 -0.06108
|
|
304 15G+1 -0.01101 -0.00243 -0.16356 0.04389 0.06238
|
|
305 15G-1 -0.03760 0.00243 -0.16356 0.06238 0.04389
|
|
306 15G+2 -0.02038 0.00000 0.00000 -0.07303 -0.07303
|
|
307 15G-2 -0.01901 0.10634 0.00000 0.03521 -0.03521
|
|
308 15G+3 -0.01616 -0.01940 0.06182 0.11613 -0.06122
|
|
309 15G-3 0.09947 -0.01940 -0.06182 0.06122 -0.11613
|
|
310 15G+4 0.01578 -0.01118 0.00000 -0.00358 0.00358
|
|
311 15G-4 -0.00458 0.00000 0.17485 0.08000 0.08000
|
|
226 227 228 229 230
|
|
(T2)--V (A1)--V (T1)--V (T1)--V (T1)--V
|
|
Eigenvalues -- 13.02189 13.02748 13.26315 13.26315 13.26315
|
|
1 1 C 1S 0.00000 -0.01820 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.11334 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.94958 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -6.93970 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 13.91451 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.60329 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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267 7PZ -0.19538 -0.08913 0.00000 -0.01148 0.01148
|
|
268 8PX 0.94417 -0.37549 -0.19135 0.00000 -0.19135
|
|
269 8PY -0.94417 0.37549 -0.19135 -0.19135 0.00000
|
|
270 8PZ 0.90885 -0.37549 0.00000 -0.19135 0.19135
|
|
271 9PX 0.69601 -0.08686 -0.03264 0.00000 -0.03264
|
|
272 9PY -0.69601 0.08686 -0.03264 -0.03264 0.00000
|
|
273 9PZ 0.78729 -0.08686 0.00000 -0.03264 0.03264
|
|
274 10D 0 -0.02450 0.00000 0.00000 0.20282 -0.20282
|
|
275 10D+1 -0.03803 0.00476 -0.12561 -0.12561 0.00000
|
|
276 10D-1 0.03803 -0.00476 -0.12561 0.00000 -0.12561
|
|
277 10D+2 0.00000 0.00000 0.23420 0.11710 0.11710
|
|
278 10D-2 0.08144 -0.00476 0.00000 -0.12561 0.12561
|
|
279 11D 0 -0.02460 0.00000 0.00000 -0.21587 0.21587
|
|
280 11D+1 0.23522 -0.02772 0.01449 0.01449 0.00000
|
|
281 11D-1 -0.23522 0.02772 0.01449 0.00000 0.01449
|
|
282 11D+2 0.00000 0.00000 -0.24926 -0.12463 -0.12463
|
|
283 11D-2 -0.24687 0.02772 0.00000 0.01449 -0.01449
|
|
284 12D 0 0.07794 0.00000 0.00000 -0.04816 0.04816
|
|
285 12D+1 0.58714 0.20559 -0.09780 -0.09780 0.00000
|
|
286 12D-1 -0.58714 -0.20559 -0.09780 0.00000 -0.09780
|
|
287 12D+2 0.00000 0.00000 -0.05561 -0.02781 -0.02781
|
|
288 12D-2 -0.42115 -0.20559 0.00000 -0.09780 0.09780
|
|
289 13F 0 0.16698 -0.21550 0.00000 0.26243 -0.26243
|
|
290 13F+1 -0.21930 0.13197 -0.05189 -0.10696 -0.26952
|
|
291 13F-1 0.21930 -0.13197 -0.05189 -0.26952 -0.10696
|
|
292 13F+2 0.00000 0.00000 -0.13529 0.13765 0.13765
|
|
293 13F-2 -0.00074 0.42863 0.00000 0.00000 0.00000
|
|
294 13F+3 0.13052 -0.17037 0.29176 -0.08285 0.12318
|
|
295 13F-3 0.13052 -0.17037 -0.29176 -0.12318 0.08285
|
|
296 14F 0 -0.27264 0.07119 0.00000 -0.14192 0.14192
|
|
297 14F+1 0.26891 -0.04360 -0.02411 0.01274 0.19793
|
|
298 14F-1 -0.26891 0.04360 -0.02411 0.19793 0.01274
|
|
299 14F+2 0.00000 0.00000 0.01611 -0.14043 -0.14043
|
|
300 14F-2 -0.29353 -0.35869 0.00000 0.00000 0.00000
|
|
301 14F+3 -0.12976 0.05628 -0.19819 0.00987 -0.02621
|
|
302 14F-3 -0.12976 0.05628 0.19819 0.02621 -0.00987
|
|
303 15G 0 0.02057 -0.10632 0.00000 -0.01587 0.01587
|
|
304 15G+1 -0.08728 0.01954 -0.15466 0.12488 0.18642
|
|
305 15G-1 0.08728 -0.01954 -0.15466 0.18642 0.12488
|
|
306 15G+2 0.00000 0.00000 0.02839 0.01419 0.01419
|
|
307 15G-2 -0.12415 0.05526 0.00000 0.04210 -0.04210
|
|
308 15G+3 -0.00465 0.05169 0.01344 -0.09221 -0.07046
|
|
309 15G-3 -0.00465 0.05169 -0.01344 0.07046 0.09221
|
|
310 15G+4 -0.09303 -0.08985 0.00000 0.01878 -0.01878
|
|
311 15G-4 0.00000 0.00000 0.19929 -0.14942 -0.14942
|
|
231 232 233 234 235
|
|
(E)--V (E)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 13.42937 13.42937 13.43401 13.43401 13.43401
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.04036 0.00000
|
|
8 7PY 0.00000 0.00000 0.04036 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.04036
|
|
10 8PX 0.00000 0.00000 0.00000 0.02782 0.00000
|
|
11 8PY 0.00000 0.00000 0.02782 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.02782
|
|
13 9PX 0.00000 0.00000 0.00000 -0.48731 0.00000
|
|
14 9PY 0.00000 0.00000 -0.48731 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 -0.48731
|
|
16 10PX 0.00000 0.00000 0.00000 0.63985 0.00000
|
|
17 10PY 0.00000 0.00000 0.63985 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.63985
|
|
19 11PX 0.00000 0.00000 0.00000 -0.11726 0.00000
|
|
20 11PY 0.00000 0.00000 -0.11726 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.11726
|
|
22 12D 0 -0.11705 0.32416 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.15646 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.15646 0.00000
|
|
25 12D+2 -0.32416 -0.11705 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.15646
|
|
27 13D 0 0.14646 -0.40560 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 -0.24442 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 -0.24442 0.00000
|
|
30 13D+2 0.40560 0.14646 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 -0.24442
|
|
32 14D 0 -0.21989 0.60894 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 1.12055 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 1.12055 0.00000
|
|
35 14D+2 -0.60894 -0.21989 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 1.12055
|
|
37 15D 0 -0.29024 0.80378 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 -0.17038 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 -0.17038 0.00000
|
|
40 15D+2 -0.80378 -0.29024 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 -0.17038
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00694
|
|
43 16F+1 0.00000 0.00000 0.00000 -0.00425 0.00000
|
|
44 16F-1 0.00000 0.00000 -0.00425 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 0.00548 0.00000
|
|
48 16F-3 0.00000 0.00000 -0.00548 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 -0.14150
|
|
50 17F+1 0.00000 0.00000 0.00000 0.08665 0.00000
|
|
51 17F-1 0.00000 0.00000 0.08665 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 -0.11186 0.00000
|
|
55 17F-3 0.00000 0.00000 0.11186 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.44862
|
|
57 18F+1 0.00000 0.00000 0.00000 -0.27472 0.00000
|
|
58 18F-1 0.00000 0.00000 -0.27472 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 0.35466 0.00000
|
|
62 18F-3 0.00000 0.00000 -0.35466 0.00000 0.00000
|
|
63 19G 0 0.05825 -0.16131 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 -0.04087 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 -0.04087 0.00000
|
|
66 19G+2 -0.24991 -0.09024 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.11560
|
|
68 19G+3 0.00000 0.00000 -0.10814 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.10814 0.00000
|
|
70 19G+4 -0.06892 0.19087 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 -0.20596 0.57038 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.16577 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.16577 0.00000
|
|
75 20G+2 0.88363 0.31908 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 -0.46888
|
|
77 20G+3 0.00000 0.00000 0.43860 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 -0.43860 0.00000
|
|
79 20G+4 0.24370 -0.67488 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 0.47207
|
|
82 21H+1 0.00000 0.00000 0.00000 0.30820 0.00000
|
|
83 21H-1 0.00000 0.00000 0.30820 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.04754 -0.13165 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 -0.13622 0.00000
|
|
87 21H-3 0.00000 0.00000 0.13622 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.13907
|
|
89 21H-4 0.13165 0.04754 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.35867 0.00000
|
|
91 21H-5 0.00000 0.00000 0.35867 0.00000 0.00000
|
|
92 2 H 1S 0.00000 0.00000 0.02045 0.02045 0.02045
|
|
93 2S 0.00000 0.00000 0.18134 0.18134 0.18134
|
|
94 3S 0.00000 0.00000 -0.29948 -0.29948 -0.29948
|
|
95 4S 0.00000 0.00000 -0.19005 -0.19005 -0.19005
|
|
96 5S 0.00000 0.00000 0.08180 0.08180 0.08180
|
|
97 6PX -0.00549 -0.00651 0.01900 0.00418 0.01900
|
|
98 6PY 0.00838 -0.00150 0.00418 0.01900 0.01900
|
|
99 6PZ -0.00289 0.00801 0.01900 0.01900 0.00418
|
|
100 7PX -0.04161 -0.04934 -0.09664 0.00423 -0.09664
|
|
101 7PY 0.06353 -0.01137 0.00423 -0.09664 -0.09664
|
|
102 7PZ -0.02192 0.06070 -0.09664 -0.09664 0.00423
|
|
103 8PX -0.03396 -0.04027 -0.00503 0.37365 -0.00503
|
|
104 8PY 0.05186 -0.00928 0.37365 -0.00503 -0.00503
|
|
105 8PZ -0.01789 0.04955 -0.00503 -0.00503 0.37365
|
|
106 9PX 0.21668 0.25690 0.10017 -0.05329 0.10017
|
|
107 9PY -0.33082 0.05920 -0.05329 0.10017 0.10017
|
|
108 9PZ 0.11414 -0.31610 0.10017 0.10017 -0.05329
|
|
109 10D 0 0.01962 -0.05434 -0.11613 -0.11613 0.23227
|
|
110 10D+1 -0.08885 0.01590 -0.05264 0.03099 0.03099
|
|
111 10D-1 0.05820 0.06900 0.03099 -0.05264 0.03099
|
|
112 10D+2 0.05434 0.01962 -0.20115 0.20115 0.00000
|
|
113 10D-2 0.03066 -0.08490 0.03099 0.03099 -0.05264
|
|
114 11D 0 0.02481 -0.06870 0.16487 0.16487 -0.32975
|
|
115 11D+1 0.09455 -0.01692 0.16539 -0.07467 -0.07467
|
|
116 11D-1 -0.06192 -0.07342 -0.07467 0.16539 -0.07467
|
|
117 11D+2 0.06870 0.02481 0.28557 -0.28557 0.00000
|
|
118 11D-2 -0.03262 0.09034 -0.07467 -0.07467 0.16539
|
|
119 12D 0 0.05837 -0.16165 0.06474 0.06474 -0.12947
|
|
120 12D+1 -0.32269 0.05774 -0.11763 0.06999 0.06999
|
|
121 12D-1 0.21135 0.25059 0.06999 -0.11763 0.06999
|
|
122 12D+2 0.16165 0.05837 0.11213 -0.11213 0.00000
|
|
123 12D-2 0.11134 -0.30833 0.06999 0.06999 -0.11763
|
|
124 13F 0 0.14604 -0.40444 0.09828 0.09828 -0.23301
|
|
125 13F+1 -0.28742 -0.10205 -0.13382 0.14269 0.01345
|
|
126 13F-1 0.28631 0.10513 0.14269 -0.13382 0.01345
|
|
127 13F+2 -0.18312 -0.06612 -0.09314 0.09314 0.00000
|
|
128 13F-2 0.00000 0.00000 -0.01118 -0.01118 -0.01118
|
|
129 13F+3 0.12804 0.33672 0.02066 -0.18421 0.13473
|
|
130 13F-3 0.31363 -0.17724 0.18421 -0.02066 -0.13473
|
|
131 14F 0 -0.14464 0.40055 -0.08794 -0.08794 0.20085
|
|
132 14F+1 0.26357 0.11886 0.06881 -0.12299 0.03889
|
|
133 14F-1 -0.27870 -0.07695 -0.12299 0.06881 0.03889
|
|
134 14F+2 0.14852 0.05363 0.01892 -0.01892 0.00000
|
|
135 14F-2 0.00000 0.00000 -0.06359 -0.06359 -0.06359
|
|
136 14F+3 -0.14315 -0.31970 -0.05793 0.15878 -0.08111
|
|
137 14F-3 -0.31438 0.15449 -0.15878 0.05793 0.08111
|
|
138 15G 0 0.02393 -0.06627 0.26432 0.26432 0.21460
|
|
139 15G+1 -0.03176 -0.07390 -0.00633 -0.14637 0.03067
|
|
140 15G-1 0.07165 -0.03656 -0.14637 -0.00633 0.03067
|
|
141 15G+2 -0.10267 -0.03707 -0.04447 0.04447 0.00000
|
|
142 15G-2 -0.01753 0.04854 0.16363 0.16363 0.01789
|
|
143 15G+3 -0.04230 0.03765 -0.01674 -0.11960 -0.18652
|
|
144 15G-3 -0.00849 -0.05599 0.11960 0.01674 0.18652
|
|
145 15G+4 -0.02832 0.07842 0.18978 0.18978 0.24860
|
|
146 15G-4 0.07877 0.02844 -0.09463 0.09463 0.00000
|
|
147 3 H 1S 0.00000 0.00000 -0.02045 -0.02045 0.02045
|
|
148 2S 0.00000 0.00000 -0.18134 -0.18134 0.18134
|
|
149 3S 0.00000 0.00000 0.29948 0.29948 -0.29948
|
|
150 4S 0.00000 0.00000 0.19005 0.19005 -0.19005
|
|
151 5S 0.00000 0.00000 -0.08180 -0.08180 0.08180
|
|
152 6PX 0.00549 0.00651 0.01900 0.00418 -0.01900
|
|
153 6PY -0.00838 0.00150 0.00418 0.01900 -0.01900
|
|
154 6PZ -0.00289 0.00801 -0.01900 -0.01900 0.00418
|
|
155 7PX 0.04161 0.04934 -0.09664 0.00423 0.09664
|
|
156 7PY -0.06353 0.01137 0.00423 -0.09664 0.09664
|
|
157 7PZ -0.02192 0.06070 0.09664 0.09664 0.00423
|
|
158 8PX 0.03396 0.04027 -0.00503 0.37365 0.00503
|
|
159 8PY -0.05186 0.00928 0.37365 -0.00503 0.00503
|
|
160 8PZ -0.01789 0.04955 0.00503 0.00503 0.37365
|
|
161 9PX -0.21668 -0.25690 0.10017 -0.05329 -0.10017
|
|
162 9PY 0.33082 -0.05920 -0.05329 0.10017 -0.10017
|
|
163 9PZ 0.11414 -0.31610 -0.10017 -0.10017 -0.05329
|
|
164 10D 0 0.01962 -0.05434 0.11613 0.11613 0.23227
|
|
165 10D+1 0.08885 -0.01590 -0.05264 0.03099 -0.03099
|
|
166 10D-1 -0.05820 -0.06900 0.03099 -0.05264 -0.03099
|
|
167 10D+2 0.05434 0.01962 0.20115 -0.20115 0.00000
|
|
168 10D-2 0.03066 -0.08490 -0.03099 -0.03099 -0.05264
|
|
169 11D 0 0.02481 -0.06870 -0.16487 -0.16487 -0.32975
|
|
170 11D+1 -0.09455 0.01692 0.16539 -0.07467 0.07467
|
|
171 11D-1 0.06192 0.07342 -0.07467 0.16539 0.07467
|
|
172 11D+2 0.06870 0.02481 -0.28557 0.28557 0.00000
|
|
173 11D-2 -0.03262 0.09034 0.07467 0.07467 0.16539
|
|
174 12D 0 0.05837 -0.16165 -0.06474 -0.06474 -0.12947
|
|
175 12D+1 0.32269 -0.05774 -0.11763 0.06999 -0.06999
|
|
176 12D-1 -0.21135 -0.25059 0.06999 -0.11763 -0.06999
|
|
177 12D+2 0.16165 0.05837 -0.11213 0.11213 0.00000
|
|
178 12D-2 0.11134 -0.30833 -0.06999 -0.06999 -0.11763
|
|
179 13F 0 0.14604 -0.40444 -0.09828 -0.09828 -0.23301
|
|
180 13F+1 0.28742 0.10205 -0.13382 0.14269 -0.01345
|
|
181 13F-1 -0.28631 -0.10513 0.14269 -0.13382 -0.01345
|
|
182 13F+2 -0.18312 -0.06612 0.09314 -0.09314 0.00000
|
|
183 13F-2 0.00000 0.00000 0.01118 0.01118 -0.01118
|
|
184 13F+3 -0.12804 -0.33672 0.02066 -0.18421 -0.13473
|
|
185 13F-3 -0.31363 0.17724 0.18421 -0.02066 0.13473
|
|
186 14F 0 -0.14464 0.40055 0.08794 0.08794 0.20085
|
|
187 14F+1 -0.26357 -0.11886 0.06881 -0.12299 -0.03889
|
|
188 14F-1 0.27870 0.07695 -0.12299 0.06881 -0.03889
|
|
189 14F+2 0.14852 0.05363 -0.01892 0.01892 0.00000
|
|
190 14F-2 0.00000 0.00000 0.06359 0.06359 -0.06359
|
|
191 14F+3 0.14315 0.31970 -0.05793 0.15878 0.08111
|
|
192 14F-3 0.31438 -0.15449 -0.15878 0.05793 -0.08111
|
|
193 15G 0 0.02393 -0.06627 -0.26432 -0.26432 0.21460
|
|
194 15G+1 0.03176 0.07390 -0.00633 -0.14637 -0.03067
|
|
195 15G-1 -0.07165 0.03656 -0.14637 -0.00633 -0.03067
|
|
196 15G+2 -0.10267 -0.03707 0.04447 -0.04447 0.00000
|
|
197 15G-2 -0.01753 0.04854 -0.16363 -0.16363 0.01789
|
|
198 15G+3 0.04230 -0.03765 -0.01674 -0.11960 0.18652
|
|
199 15G-3 0.00849 0.05599 0.11960 0.01674 -0.18652
|
|
200 15G+4 -0.02832 0.07842 -0.18978 -0.18978 0.24860
|
|
201 15G-4 0.07877 0.02844 0.09463 -0.09463 0.00000
|
|
202 4 H 1S 0.00000 0.00000 -0.02045 0.02045 -0.02045
|
|
203 2S 0.00000 0.00000 -0.18134 0.18134 -0.18134
|
|
204 3S 0.00000 0.00000 0.29948 -0.29948 0.29948
|
|
205 4S 0.00000 0.00000 0.19005 -0.19005 0.19005
|
|
206 5S 0.00000 0.00000 -0.08180 0.08180 -0.08180
|
|
207 6PX -0.00549 -0.00651 -0.01900 0.00418 -0.01900
|
|
208 6PY -0.00838 0.00150 0.00418 -0.01900 0.01900
|
|
209 6PZ 0.00289 -0.00801 0.01900 -0.01900 0.00418
|
|
210 7PX -0.04161 -0.04934 0.09664 0.00423 0.09664
|
|
211 7PY -0.06353 0.01137 0.00423 0.09664 -0.09664
|
|
212 7PZ 0.02192 -0.06070 -0.09664 0.09664 0.00423
|
|
213 8PX -0.03396 -0.04027 0.00503 0.37365 0.00503
|
|
214 8PY -0.05186 0.00928 0.37365 0.00503 -0.00503
|
|
215 8PZ 0.01789 -0.04955 -0.00503 0.00503 0.37365
|
|
216 9PX 0.21668 0.25690 -0.10017 -0.05329 -0.10017
|
|
217 9PY 0.33082 -0.05920 -0.05329 -0.10017 0.10017
|
|
218 9PZ -0.11414 0.31610 0.10017 -0.10017 -0.05329
|
|
219 10D 0 0.01962 -0.05434 0.11613 -0.11613 -0.23227
|
|
220 10D+1 0.08885 -0.01590 -0.05264 -0.03099 0.03099
|
|
221 10D-1 0.05820 0.06900 -0.03099 -0.05264 -0.03099
|
|
222 10D+2 0.05434 0.01962 0.20115 0.20115 0.00000
|
|
223 10D-2 -0.03066 0.08490 0.03099 -0.03099 -0.05264
|
|
224 11D 0 0.02481 -0.06870 -0.16487 0.16487 0.32975
|
|
225 11D+1 -0.09455 0.01692 0.16539 0.07467 -0.07467
|
|
226 11D-1 -0.06192 -0.07342 0.07467 0.16539 0.07467
|
|
227 11D+2 0.06870 0.02481 -0.28557 -0.28557 0.00000
|
|
228 11D-2 0.03262 -0.09034 -0.07467 0.07467 0.16539
|
|
229 12D 0 0.05837 -0.16165 -0.06474 0.06474 0.12947
|
|
230 12D+1 0.32269 -0.05774 -0.11763 -0.06999 0.06999
|
|
231 12D-1 0.21135 0.25059 -0.06999 -0.11763 -0.06999
|
|
232 12D+2 0.16165 0.05837 -0.11213 -0.11213 0.00000
|
|
233 12D-2 -0.11134 0.30833 0.06999 -0.06999 -0.11763
|
|
234 13F 0 -0.14604 0.40444 0.09828 -0.09828 -0.23301
|
|
235 13F+1 -0.28742 -0.10205 0.13382 0.14269 -0.01345
|
|
236 13F-1 -0.28631 -0.10513 0.14269 0.13382 0.01345
|
|
237 13F+2 0.18312 0.06612 -0.09314 -0.09314 0.00000
|
|
238 13F-2 0.00000 0.00000 0.01118 -0.01118 0.01118
|
|
239 13F+3 0.12804 0.33672 -0.02066 -0.18421 -0.13473
|
|
240 13F-3 -0.31363 0.17724 0.18421 0.02066 -0.13473
|
|
241 14F 0 0.14464 -0.40055 -0.08794 0.08794 0.20085
|
|
242 14F+1 0.26357 0.11886 -0.06881 -0.12299 -0.03889
|
|
243 14F-1 0.27870 0.07695 -0.12299 -0.06881 0.03889
|
|
244 14F+2 -0.14852 -0.05363 0.01892 0.01892 0.00000
|
|
245 14F-2 0.00000 0.00000 0.06359 -0.06359 0.06359
|
|
246 14F+3 -0.14315 -0.31970 0.05793 0.15878 0.08111
|
|
247 14F-3 0.31438 -0.15449 -0.15878 -0.05793 0.08111
|
|
248 15G 0 0.02393 -0.06627 -0.26432 0.26432 -0.21460
|
|
249 15G+1 0.03176 0.07390 -0.00633 0.14637 0.03067
|
|
250 15G-1 0.07165 -0.03656 0.14637 -0.00633 -0.03067
|
|
251 15G+2 -0.10267 -0.03707 0.04447 0.04447 0.00000
|
|
252 15G-2 0.01753 -0.04854 0.16363 -0.16363 0.01789
|
|
253 15G+3 0.04230 -0.03765 -0.01674 0.11960 -0.18652
|
|
254 15G-3 -0.00849 -0.05599 -0.11960 0.01674 -0.18652
|
|
255 15G+4 -0.02832 0.07842 -0.18978 0.18978 -0.24860
|
|
256 15G-4 -0.07877 -0.02844 -0.09463 -0.09463 0.00000
|
|
257 5 H 1S 0.00000 0.00000 0.02045 -0.02045 -0.02045
|
|
258 2S 0.00000 0.00000 0.18134 -0.18134 -0.18134
|
|
259 3S 0.00000 0.00000 -0.29948 0.29948 0.29948
|
|
260 4S 0.00000 0.00000 -0.19005 0.19005 0.19005
|
|
261 5S 0.00000 0.00000 0.08180 -0.08180 -0.08180
|
|
262 6PX 0.00549 0.00651 -0.01900 0.00418 0.01900
|
|
263 6PY 0.00838 -0.00150 0.00418 -0.01900 -0.01900
|
|
264 6PZ 0.00289 -0.00801 -0.01900 0.01900 0.00418
|
|
265 7PX 0.04161 0.04934 0.09664 0.00423 -0.09664
|
|
266 7PY 0.06353 -0.01137 0.00423 0.09664 0.09664
|
|
267 7PZ 0.02192 -0.06070 0.09664 -0.09664 0.00423
|
|
268 8PX 0.03396 0.04027 0.00503 0.37365 -0.00503
|
|
269 8PY 0.05186 -0.00928 0.37365 0.00503 0.00503
|
|
270 8PZ 0.01789 -0.04955 0.00503 -0.00503 0.37365
|
|
271 9PX -0.21668 -0.25690 -0.10017 -0.05329 0.10017
|
|
272 9PY -0.33082 0.05920 -0.05329 -0.10017 -0.10017
|
|
273 9PZ -0.11414 0.31610 -0.10017 0.10017 -0.05329
|
|
274 10D 0 0.01962 -0.05434 -0.11613 0.11613 -0.23227
|
|
275 10D+1 -0.08885 0.01590 -0.05264 -0.03099 -0.03099
|
|
276 10D-1 -0.05820 -0.06900 -0.03099 -0.05264 0.03099
|
|
277 10D+2 0.05434 0.01962 -0.20115 -0.20115 0.00000
|
|
278 10D-2 -0.03066 0.08490 -0.03099 0.03099 -0.05264
|
|
279 11D 0 0.02481 -0.06870 0.16487 -0.16487 0.32975
|
|
280 11D+1 0.09455 -0.01692 0.16539 0.07467 0.07467
|
|
281 11D-1 0.06192 0.07342 0.07467 0.16539 -0.07467
|
|
282 11D+2 0.06870 0.02481 0.28557 0.28557 0.00000
|
|
283 11D-2 0.03262 -0.09034 0.07467 -0.07467 0.16539
|
|
284 12D 0 0.05837 -0.16165 0.06474 -0.06474 0.12947
|
|
285 12D+1 -0.32269 0.05774 -0.11763 -0.06999 -0.06999
|
|
286 12D-1 -0.21135 -0.25059 -0.06999 -0.11763 0.06999
|
|
287 12D+2 0.16165 0.05837 0.11213 0.11213 0.00000
|
|
288 12D-2 -0.11134 0.30833 -0.06999 0.06999 -0.11763
|
|
289 13F 0 -0.14604 0.40444 -0.09828 0.09828 -0.23301
|
|
290 13F+1 0.28742 0.10205 0.13382 0.14269 0.01345
|
|
291 13F-1 0.28631 0.10513 0.14269 0.13382 -0.01345
|
|
292 13F+2 0.18312 0.06612 0.09314 0.09314 0.00000
|
|
293 13F-2 0.00000 0.00000 -0.01118 0.01118 0.01118
|
|
294 13F+3 -0.12804 -0.33672 -0.02066 -0.18421 0.13473
|
|
295 13F-3 0.31363 -0.17724 0.18421 0.02066 0.13473
|
|
296 14F 0 0.14464 -0.40055 0.08794 -0.08794 0.20085
|
|
297 14F+1 -0.26357 -0.11886 -0.06881 -0.12299 0.03889
|
|
298 14F-1 -0.27870 -0.07695 -0.12299 -0.06881 -0.03889
|
|
299 14F+2 -0.14852 -0.05363 -0.01892 -0.01892 0.00000
|
|
300 14F-2 0.00000 0.00000 -0.06359 0.06359 0.06359
|
|
301 14F+3 0.14315 0.31970 0.05793 0.15878 -0.08111
|
|
302 14F-3 -0.31438 0.15449 -0.15878 -0.05793 -0.08111
|
|
303 15G 0 0.02393 -0.06627 0.26432 -0.26432 -0.21460
|
|
304 15G+1 -0.03176 -0.07390 -0.00633 0.14637 -0.03067
|
|
305 15G-1 -0.07165 0.03656 0.14637 -0.00633 0.03067
|
|
306 15G+2 -0.10267 -0.03707 -0.04447 -0.04447 0.00000
|
|
307 15G-2 0.01753 -0.04854 -0.16363 0.16363 0.01789
|
|
308 15G+3 -0.04230 0.03765 -0.01674 0.11960 0.18652
|
|
309 15G-3 0.00849 0.05599 -0.11960 0.01674 0.18652
|
|
310 15G+4 -0.02832 0.07842 0.18978 -0.18978 -0.24860
|
|
311 15G-4 -0.07877 -0.02844 0.09463 0.09463 0.00000
|
|
236 237 238 239 240
|
|
(T2)--V (T2)--V (T2)--V (A1)--V (T1)--V
|
|
Eigenvalues -- 13.56129 13.56129 13.56129 13.64170 13.99825
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00033 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.04147 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.06450 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.55089 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 1.59549 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00629 0.00000
|
|
7 7PX 0.00000 0.00000 -0.07720 0.00000 0.00000
|
|
8 7PY -0.07720 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 -0.07720 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.36501 0.00000 0.00000
|
|
11 8PY 0.36501 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.36501 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 3.84289 0.00000 0.00000
|
|
14 9PY 3.84289 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 3.84289 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.91813 0.00000 0.00000
|
|
17 10PY 0.91813 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.91813 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.16758 0.00000 0.00000
|
|
20 11PY 0.16758 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.16758 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.02190 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.02190 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.02190 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.28288 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.28288 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.28288 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 1.98169 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 1.98169 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 1.98169 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.07869 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.07869 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.07869 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 -0.16198 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.09919 0.00000 -0.24975
|
|
44 16F-1 0.09919 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 -0.07640 0.00000
|
|
47 16F+3 0.00000 0.00000 -0.12805 0.00000 -0.19345
|
|
48 16F-3 0.12805 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 -0.06370 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.03901 0.00000 0.52516
|
|
51 17F-1 0.03901 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 0.42331 0.00000
|
|
54 17F+3 0.00000 0.00000 -0.05036 0.00000 0.40679
|
|
55 17F-3 0.05036 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.40508 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 -0.24806 0.00000 -0.29174
|
|
58 18F-1 -0.24806 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 0.30972 0.00000
|
|
61 18F+3 0.00000 0.00000 0.32024 0.00000 -0.22598
|
|
62 18F-3 -0.32024 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 -0.03500 0.00000
|
|
64 19G+1 0.00033 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00033 0.00000 0.22467
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 -0.00094 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00088 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 -0.00088 0.00000 0.08492
|
|
70 19G+4 0.00000 0.00000 0.00000 -0.02958 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.25275 0.00000
|
|
73 20G+1 0.08439 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.08439 0.00000 0.12609
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 -0.23869 0.00000 0.00000 0.00000
|
|
77 20G+3 0.22328 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 -0.22328 0.00000 0.04766
|
|
79 20G+4 0.00000 0.00000 0.00000 0.21362 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00852 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.12856 0.00000 -0.01399
|
|
83 21H-1 0.12856 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 0.16835 0.00000 0.00647
|
|
87 21H-3 -0.16835 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.21724 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 0.04891 0.00000 0.01448
|
|
91 21H-5 0.04891 0.00000 0.00000 0.00000 0.00000
|
|
92 2 H 1S 0.02988 0.02988 0.02988 0.21167 0.00000
|
|
93 2S 0.49677 0.49677 0.49677 -0.22748 0.00000
|
|
94 3S -2.22896 -2.22896 -2.22896 -0.51033 0.00000
|
|
95 4S -1.21985 -1.21985 -1.21985 -0.11808 0.00000
|
|
96 5S -0.05803 -0.05803 -0.05803 0.02380 0.00000
|
|
97 6PX 0.01760 0.01760 0.06700 0.01990 0.00000
|
|
98 6PY 0.06700 0.01760 0.01760 0.01990 0.04296
|
|
99 6PZ 0.01760 0.06700 0.01760 0.01990 -0.04296
|
|
100 7PX -0.18718 -0.18718 -0.20236 -0.01679 0.00000
|
|
101 7PY -0.20236 -0.18718 -0.18718 -0.01679 -0.00054
|
|
102 7PZ -0.18718 -0.20236 -0.18718 -0.01679 0.00054
|
|
103 8PX 0.87178 0.87178 0.92913 0.21125 0.00000
|
|
104 8PY 0.92913 0.87178 0.87178 0.21125 0.08204
|
|
105 8PZ 0.87178 0.92913 0.87178 0.21125 -0.08204
|
|
106 9PX 0.54839 0.54839 0.50630 0.00990 0.00000
|
|
107 9PY 0.50630 0.54839 0.54839 0.00990 -0.05806
|
|
108 9PZ 0.54839 0.50630 0.54839 0.00990 0.05806
|
|
109 10D 0 0.04480 -0.08959 0.04480 0.00000 -0.35450
|
|
110 10D+1 0.12590 -0.21364 -0.21364 -0.01590 0.34127
|
|
111 10D-1 -0.21364 -0.21364 0.12590 -0.01590 0.00000
|
|
112 10D+2 0.07759 0.00000 -0.07759 0.00000 -0.20467
|
|
113 10D-2 -0.21364 0.12590 -0.21364 -0.01590 -0.34127
|
|
114 11D 0 -0.03791 0.07582 -0.03791 0.00000 0.47013
|
|
115 11D+1 -0.12754 0.08506 0.08506 -0.02488 -0.27113
|
|
116 11D-1 0.08506 0.08506 -0.12754 -0.02488 0.00000
|
|
117 11D+2 -0.06567 0.00000 0.06567 0.00000 0.27143
|
|
118 11D-2 0.08506 -0.12754 0.08506 -0.02488 0.27113
|
|
119 12D 0 0.08806 -0.17613 0.08806 0.00000 -0.22160
|
|
120 12D+1 -0.49365 -0.33909 -0.33909 -0.04789 0.23205
|
|
121 12D-1 -0.33909 -0.33909 -0.49365 -0.04789 0.00000
|
|
122 12D+2 0.15253 0.00000 -0.15253 0.00000 -0.12794
|
|
123 12D-2 -0.33909 -0.49365 -0.33909 -0.04789 -0.23205
|
|
124 13F 0 0.13968 -0.29195 0.13968 0.15738 -0.19398
|
|
125 13F+1 -0.24071 0.06964 0.17879 -0.09637 -0.03587
|
|
126 13F-1 0.17879 0.06964 -0.24071 -0.09637 -0.17065
|
|
127 13F+2 -0.19628 0.00000 0.19628 0.00000 -0.06560
|
|
128 13F-2 -0.11032 -0.11032 -0.11032 0.04765 0.00000
|
|
129 13F+3 -0.00977 0.23062 -0.23081 0.12442 -0.02778
|
|
130 13F-3 0.23081 -0.23062 0.00977 -0.12442 -0.11319
|
|
131 14F 0 -0.15257 0.18483 -0.15257 -0.15743 0.14864
|
|
132 14F+1 0.19358 -0.00672 -0.11318 0.09641 -0.03872
|
|
133 14F-1 -0.11318 -0.00672 0.19358 0.09641 0.09075
|
|
134 14F+2 0.12668 0.00000 -0.12668 0.00000 -0.00034
|
|
135 14F-2 0.18173 0.18173 0.18173 -0.05963 0.00000
|
|
136 14F+3 -0.04305 -0.19819 0.14612 -0.12446 -0.02999
|
|
137 14F-3 -0.14612 0.19819 0.04305 0.12446 0.11772
|
|
138 15G 0 -0.08503 -0.06399 -0.08503 0.34872 -0.04143
|
|
139 15G+1 0.06472 0.04099 0.03310 -0.01840 -0.09130
|
|
140 15G-1 0.03310 0.04099 0.06472 -0.01840 -0.14471
|
|
141 15G+2 0.01882 0.00000 -0.01882 0.00000 0.03706
|
|
142 15G-2 -0.10479 -0.18306 -0.10479 0.05206 -0.04587
|
|
143 15G+3 0.17124 0.09653 0.09951 -0.04869 -0.01453
|
|
144 15G-3 -0.09951 -0.09653 -0.17124 0.04869 -0.05470
|
|
145 15G+4 -0.05764 -0.08254 -0.05764 0.29472 0.04902
|
|
146 15G-4 -0.00422 0.00000 0.00422 0.00000 -0.08026
|
|
147 3 H 1S -0.02988 0.02988 -0.02988 0.21167 0.00000
|
|
148 2S -0.49677 0.49677 -0.49677 -0.22748 0.00000
|
|
149 3S 2.22896 -2.22896 2.22896 -0.51033 0.00000
|
|
150 4S 1.21985 -1.21985 1.21985 -0.11808 0.00000
|
|
151 5S 0.05803 -0.05803 0.05803 0.02380 0.00000
|
|
152 6PX 0.01760 -0.01760 0.06700 -0.01990 0.00000
|
|
153 6PY 0.06700 -0.01760 0.01760 -0.01990 0.04296
|
|
154 6PZ -0.01760 0.06700 -0.01760 0.01990 0.04296
|
|
155 7PX -0.18718 0.18718 -0.20236 0.01679 0.00000
|
|
156 7PY -0.20236 0.18718 -0.18718 0.01679 -0.00054
|
|
157 7PZ 0.18718 -0.20236 0.18718 -0.01679 -0.00054
|
|
158 8PX 0.87178 -0.87178 0.92913 -0.21125 0.00000
|
|
159 8PY 0.92913 -0.87178 0.87178 -0.21125 0.08204
|
|
160 8PZ -0.87178 0.92913 -0.87178 0.21125 0.08204
|
|
161 9PX 0.54839 -0.54839 0.50630 -0.00990 0.00000
|
|
162 9PY 0.50630 -0.54839 0.54839 -0.00990 -0.05806
|
|
163 9PZ -0.54839 0.50630 -0.54839 0.00990 -0.05806
|
|
164 10D 0 -0.04480 -0.08959 -0.04480 0.00000 0.35450
|
|
165 10D+1 0.12590 0.21364 -0.21364 0.01590 0.34127
|
|
166 10D-1 -0.21364 0.21364 0.12590 0.01590 0.00000
|
|
167 10D+2 -0.07759 0.00000 0.07759 0.00000 0.20467
|
|
168 10D-2 0.21364 0.12590 0.21364 -0.01590 0.34127
|
|
169 11D 0 0.03791 0.07582 0.03791 0.00000 -0.47013
|
|
170 11D+1 -0.12754 -0.08506 0.08506 0.02488 -0.27113
|
|
171 11D-1 0.08506 -0.08506 -0.12754 0.02488 0.00000
|
|
172 11D+2 0.06567 0.00000 -0.06567 0.00000 -0.27143
|
|
173 11D-2 -0.08506 -0.12754 -0.08506 -0.02488 -0.27113
|
|
174 12D 0 -0.08806 -0.17613 -0.08806 0.00000 0.22160
|
|
175 12D+1 -0.49365 0.33909 -0.33909 0.04789 0.23205
|
|
176 12D-1 -0.33909 0.33909 -0.49365 0.04789 0.00000
|
|
177 12D+2 -0.15253 0.00000 0.15253 0.00000 0.12794
|
|
178 12D-2 0.33909 -0.49365 0.33909 -0.04789 0.23205
|
|
179 13F 0 -0.13968 -0.29195 -0.13968 0.15738 0.19398
|
|
180 13F+1 -0.24071 -0.06964 0.17879 0.09637 -0.03587
|
|
181 13F-1 0.17879 -0.06964 -0.24071 0.09637 -0.17065
|
|
182 13F+2 0.19628 0.00000 -0.19628 0.00000 0.06560
|
|
183 13F-2 0.11032 -0.11032 0.11032 0.04765 0.00000
|
|
184 13F+3 -0.00977 -0.23062 -0.23081 -0.12442 -0.02778
|
|
185 13F-3 0.23081 0.23062 0.00977 0.12442 -0.11319
|
|
186 14F 0 0.15257 0.18483 0.15257 -0.15743 -0.14864
|
|
187 14F+1 0.19358 0.00672 -0.11318 -0.09641 -0.03872
|
|
188 14F-1 -0.11318 0.00672 0.19358 -0.09641 0.09075
|
|
189 14F+2 -0.12668 0.00000 0.12668 0.00000 0.00034
|
|
190 14F-2 -0.18173 0.18173 -0.18173 -0.05963 0.00000
|
|
191 14F+3 -0.04305 0.19819 0.14612 0.12446 -0.02999
|
|
192 14F-3 -0.14612 -0.19819 0.04305 -0.12446 0.11772
|
|
193 15G 0 0.08503 -0.06399 0.08503 0.34872 0.04143
|
|
194 15G+1 0.06472 -0.04099 0.03310 0.01840 -0.09130
|
|
195 15G-1 0.03310 -0.04099 0.06472 0.01840 -0.14471
|
|
196 15G+2 -0.01882 0.00000 0.01882 0.00000 -0.03706
|
|
197 15G-2 0.10479 -0.18306 0.10479 0.05206 0.04587
|
|
198 15G+3 0.17124 -0.09653 0.09951 0.04869 -0.01453
|
|
199 15G-3 -0.09951 0.09653 -0.17124 -0.04869 -0.05470
|
|
200 15G+4 0.05764 -0.08254 0.05764 0.29472 -0.04902
|
|
201 15G-4 0.00422 0.00000 -0.00422 0.00000 0.08026
|
|
202 4 H 1S -0.02988 -0.02988 0.02988 0.21167 0.00000
|
|
203 2S -0.49677 -0.49677 0.49677 -0.22748 0.00000
|
|
204 3S 2.22896 2.22896 -2.22896 -0.51033 0.00000
|
|
205 4S 1.21985 1.21985 -1.21985 -0.11808 0.00000
|
|
206 5S 0.05803 0.05803 -0.05803 0.02380 0.00000
|
|
207 6PX -0.01760 -0.01760 0.06700 0.01990 0.00000
|
|
208 6PY 0.06700 0.01760 -0.01760 -0.01990 -0.04296
|
|
209 6PZ 0.01760 0.06700 -0.01760 -0.01990 0.04296
|
|
210 7PX 0.18718 0.18718 -0.20236 -0.01679 0.00000
|
|
211 7PY -0.20236 -0.18718 0.18718 0.01679 0.00054
|
|
212 7PZ -0.18718 -0.20236 0.18718 0.01679 -0.00054
|
|
213 8PX -0.87178 -0.87178 0.92913 0.21125 0.00000
|
|
214 8PY 0.92913 0.87178 -0.87178 -0.21125 -0.08204
|
|
215 8PZ 0.87178 0.92913 -0.87178 -0.21125 0.08204
|
|
216 9PX -0.54839 -0.54839 0.50630 0.00990 0.00000
|
|
217 9PY 0.50630 0.54839 -0.54839 -0.00990 0.05806
|
|
218 9PZ 0.54839 0.50630 -0.54839 -0.00990 -0.05806
|
|
219 10D 0 -0.04480 0.08959 0.04480 0.00000 -0.35450
|
|
220 10D+1 0.12590 -0.21364 0.21364 0.01590 -0.34127
|
|
221 10D-1 0.21364 0.21364 0.12590 -0.01590 0.00000
|
|
222 10D+2 -0.07759 0.00000 -0.07759 0.00000 -0.20467
|
|
223 10D-2 -0.21364 0.12590 0.21364 0.01590 0.34127
|
|
224 11D 0 0.03791 -0.07582 -0.03791 0.00000 0.47013
|
|
225 11D+1 -0.12754 0.08506 -0.08506 0.02488 0.27113
|
|
226 11D-1 -0.08506 -0.08506 -0.12754 -0.02488 0.00000
|
|
227 11D+2 0.06567 0.00000 0.06567 0.00000 0.27143
|
|
228 11D-2 0.08506 -0.12754 -0.08506 0.02488 -0.27113
|
|
229 12D 0 -0.08806 0.17613 0.08806 0.00000 -0.22160
|
|
230 12D+1 -0.49365 -0.33909 0.33909 0.04789 -0.23205
|
|
231 12D-1 0.33909 0.33909 -0.49365 -0.04789 0.00000
|
|
232 12D+2 -0.15253 0.00000 -0.15253 0.00000 -0.12794
|
|
233 12D-2 -0.33909 -0.49365 0.33909 0.04789 0.23205
|
|
234 13F 0 0.13968 -0.29195 -0.13968 -0.15738 0.19398
|
|
235 13F+1 0.24071 -0.06964 0.17879 -0.09637 -0.03587
|
|
236 13F-1 0.17879 0.06964 0.24071 0.09637 0.17065
|
|
237 13F+2 -0.19628 0.00000 -0.19628 0.00000 0.06560
|
|
238 13F-2 0.11032 0.11032 -0.11032 0.04765 0.00000
|
|
239 13F+3 0.00977 -0.23062 -0.23081 0.12442 -0.02778
|
|
240 13F-3 0.23081 -0.23062 -0.00977 0.12442 0.11319
|
|
241 14F 0 -0.15257 0.18483 0.15257 0.15743 -0.14864
|
|
242 14F+1 -0.19358 0.00672 -0.11318 0.09641 -0.03872
|
|
243 14F-1 -0.11318 -0.00672 -0.19358 -0.09641 -0.09075
|
|
244 14F+2 0.12668 0.00000 0.12668 0.00000 0.00034
|
|
245 14F-2 -0.18173 -0.18173 0.18173 -0.05963 0.00000
|
|
246 14F+3 0.04305 0.19819 0.14612 -0.12446 -0.02999
|
|
247 14F-3 -0.14612 0.19819 -0.04305 -0.12446 -0.11772
|
|
248 15G 0 0.08503 0.06399 -0.08503 0.34872 -0.04143
|
|
249 15G+1 0.06472 0.04099 -0.03310 0.01840 0.09130
|
|
250 15G-1 -0.03310 -0.04099 0.06472 -0.01840 -0.14471
|
|
251 15G+2 -0.01882 0.00000 -0.01882 0.00000 0.03706
|
|
252 15G-2 -0.10479 -0.18306 0.10479 -0.05206 0.04587
|
|
253 15G+3 0.17124 0.09653 -0.09951 0.04869 0.01453
|
|
254 15G-3 0.09951 0.09653 -0.17124 0.04869 -0.05470
|
|
255 15G+4 0.05764 0.08254 -0.05764 0.29472 0.04902
|
|
256 15G-4 -0.00422 0.00000 -0.00422 0.00000 0.08026
|
|
257 5 H 1S 0.02988 -0.02988 -0.02988 0.21167 0.00000
|
|
258 2S 0.49677 -0.49677 -0.49677 -0.22748 0.00000
|
|
259 3S -2.22896 2.22896 2.22896 -0.51033 0.00000
|
|
260 4S -1.21985 1.21985 1.21985 -0.11808 0.00000
|
|
261 5S -0.05803 0.05803 0.05803 0.02380 0.00000
|
|
262 6PX -0.01760 0.01760 0.06700 -0.01990 0.00000
|
|
263 6PY 0.06700 -0.01760 -0.01760 0.01990 -0.04296
|
|
264 6PZ -0.01760 0.06700 0.01760 -0.01990 -0.04296
|
|
265 7PX 0.18718 -0.18718 -0.20236 0.01679 0.00000
|
|
266 7PY -0.20236 0.18718 0.18718 -0.01679 0.00054
|
|
267 7PZ 0.18718 -0.20236 -0.18718 0.01679 0.00054
|
|
268 8PX -0.87178 0.87178 0.92913 -0.21125 0.00000
|
|
269 8PY 0.92913 -0.87178 -0.87178 0.21125 -0.08204
|
|
270 8PZ -0.87178 0.92913 0.87178 -0.21125 -0.08204
|
|
271 9PX -0.54839 0.54839 0.50630 -0.00990 0.00000
|
|
272 9PY 0.50630 -0.54839 -0.54839 0.00990 0.05806
|
|
273 9PZ -0.54839 0.50630 0.54839 -0.00990 0.05806
|
|
274 10D 0 0.04480 0.08959 -0.04480 0.00000 0.35450
|
|
275 10D+1 0.12590 0.21364 0.21364 -0.01590 -0.34127
|
|
276 10D-1 0.21364 -0.21364 0.12590 0.01590 0.00000
|
|
277 10D+2 0.07759 0.00000 0.07759 0.00000 0.20467
|
|
278 10D-2 0.21364 0.12590 -0.21364 0.01590 -0.34127
|
|
279 11D 0 -0.03791 -0.07582 0.03791 0.00000 -0.47013
|
|
280 11D+1 -0.12754 -0.08506 -0.08506 -0.02488 0.27113
|
|
281 11D-1 -0.08506 0.08506 -0.12754 0.02488 0.00000
|
|
282 11D+2 -0.06567 0.00000 -0.06567 0.00000 -0.27143
|
|
283 11D-2 -0.08506 -0.12754 0.08506 0.02488 0.27113
|
|
284 12D 0 0.08806 0.17613 -0.08806 0.00000 0.22160
|
|
285 12D+1 -0.49365 0.33909 0.33909 -0.04789 -0.23205
|
|
286 12D-1 0.33909 -0.33909 -0.49365 0.04789 0.00000
|
|
287 12D+2 0.15253 0.00000 0.15253 0.00000 0.12794
|
|
288 12D-2 0.33909 -0.49365 -0.33909 0.04789 -0.23205
|
|
289 13F 0 -0.13968 -0.29195 0.13968 -0.15738 -0.19398
|
|
290 13F+1 0.24071 0.06964 0.17879 0.09637 -0.03587
|
|
291 13F-1 0.17879 -0.06964 0.24071 -0.09637 0.17065
|
|
292 13F+2 0.19628 0.00000 0.19628 0.00000 -0.06560
|
|
293 13F-2 -0.11032 0.11032 0.11032 0.04765 0.00000
|
|
294 13F+3 0.00977 0.23062 -0.23081 -0.12442 -0.02778
|
|
295 13F-3 0.23081 0.23062 -0.00977 -0.12442 0.11319
|
|
296 14F 0 0.15257 0.18483 -0.15257 0.15743 0.14864
|
|
297 14F+1 -0.19358 -0.00672 -0.11318 -0.09641 -0.03872
|
|
298 14F-1 -0.11318 0.00672 -0.19358 0.09641 -0.09075
|
|
299 14F+2 -0.12668 0.00000 -0.12668 0.00000 -0.00034
|
|
300 14F-2 0.18173 -0.18173 -0.18173 -0.05963 0.00000
|
|
301 14F+3 0.04305 -0.19819 0.14612 0.12446 -0.02999
|
|
302 14F-3 -0.14612 -0.19819 -0.04305 0.12446 -0.11772
|
|
303 15G 0 -0.08503 0.06399 0.08503 0.34872 0.04143
|
|
304 15G+1 0.06472 -0.04099 -0.03310 -0.01840 0.09130
|
|
305 15G-1 -0.03310 0.04099 0.06472 0.01840 -0.14471
|
|
306 15G+2 0.01882 0.00000 0.01882 0.00000 -0.03706
|
|
307 15G-2 0.10479 -0.18306 -0.10479 -0.05206 -0.04587
|
|
308 15G+3 0.17124 -0.09653 -0.09951 -0.04869 0.01453
|
|
309 15G-3 0.09951 -0.09653 -0.17124 -0.04869 -0.05470
|
|
310 15G+4 -0.05764 0.08254 0.05764 0.29472 -0.04902
|
|
311 15G-4 0.00422 0.00000 0.00422 0.00000 -0.08026
|
|
241 242 243 244 245
|
|
(T1)--V (T1)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 13.99825 13.99825 14.07913 14.07913 14.07913
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.01806
|
|
8 7PY 0.00000 0.00000 0.01806 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.01806 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 -0.20130
|
|
11 8PY 0.00000 0.00000 -0.20130 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 -0.20130 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.98736
|
|
14 9PY 0.00000 0.00000 0.98736 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.98736 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 2.92285
|
|
17 10PY 0.00000 0.00000 2.92285 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 2.92285 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.10032
|
|
20 11PY 0.00000 0.00000 0.10032 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.10032 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 -0.12549 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 -0.12549
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 -0.12549 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.17294 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.17294
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.17294 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.94733 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.94733
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.94733 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 1.13841 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 1.13841
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 1.13841 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.06089 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 -0.03729
|
|
44 16F-1 0.00000 -0.24975 -0.03729 0.00000 0.00000
|
|
45 16F+2 -0.31591 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 0.04814
|
|
48 16F-3 0.00000 0.19345 -0.04814 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.05201 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 -0.03185
|
|
51 17F-1 0.00000 0.52516 -0.03185 0.00000 0.00000
|
|
52 17F+2 0.66428 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 0.04112
|
|
55 17F-3 0.00000 -0.40679 -0.04112 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.80806 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 -0.49483
|
|
58 18F-1 0.00000 -0.29174 -0.49483 0.00000 0.00000
|
|
59 18F+2 -0.36903 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 0.63883
|
|
62 18F-3 0.00000 0.22598 -0.63883 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.22467 -0.00017 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 -0.00017
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00047 0.00000
|
|
68 19G+3 0.00000 -0.08492 -0.00044 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00044
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.24018 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 0.12609 -0.03694 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 -0.03694
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.10449 0.00000
|
|
77 20G+3 0.00000 -0.04766 -0.09774 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.09774
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.13480 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 -0.01992 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 -0.09104
|
|
83 21H-1 0.00000 -0.01399 -0.09104 0.00000 0.00000
|
|
84 21H+2 0.02114 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 -0.10262
|
|
87 21H-3 0.00000 -0.00647 0.10262 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 -0.14210 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 -0.04206
|
|
91 21H-5 0.00000 0.01448 -0.04206 0.00000 0.00000
|
|
92 2 H 1S 0.00000 0.00000 -0.03297 -0.03297 -0.03297
|
|
93 2S 0.00000 0.00000 0.05160 0.05160 0.05160
|
|
94 3S 0.00000 0.00000 -0.80048 -0.80048 -0.80048
|
|
95 4S 0.00000 0.00000 -1.62472 -1.62472 -1.62472
|
|
96 5S 0.00000 0.00000 0.10639 0.10639 0.10639
|
|
97 6PX -0.04296 0.04296 -0.01010 -0.01010 0.01701
|
|
98 6PY 0.04296 0.00000 0.01701 -0.01010 -0.01010
|
|
99 6PZ 0.00000 -0.04296 -0.01010 0.01701 -0.01010
|
|
100 7PX 0.00054 -0.00054 0.04085 0.04085 0.05062
|
|
101 7PY -0.00054 0.00000 0.05062 0.04085 0.04085
|
|
102 7PZ 0.00000 0.00054 0.04085 0.05062 0.04085
|
|
103 8PX -0.08204 0.08204 0.19659 0.19659 0.02713
|
|
104 8PY 0.08204 0.00000 0.02713 0.19659 0.19659
|
|
105 8PZ 0.00000 -0.08204 0.19659 0.02713 0.19659
|
|
106 9PX 0.05806 -0.05806 0.28196 0.28196 0.13611
|
|
107 9PY -0.05806 0.00000 0.13611 0.28196 0.28196
|
|
108 9PZ 0.00000 0.05806 0.28196 0.13611 0.28196
|
|
109 10D 0 0.00000 -0.35450 0.20885 -0.41771 0.20885
|
|
110 10D+1 0.34127 0.00000 -0.44441 0.23935 0.23935
|
|
111 10D-1 -0.34127 0.34127 0.23935 0.23935 -0.44441
|
|
112 10D+2 -0.40935 0.20467 0.36175 0.00000 -0.36175
|
|
113 10D-2 0.00000 -0.34127 0.23935 -0.44441 0.23935
|
|
114 11D 0 0.00000 0.47013 -0.20664 0.41328 -0.20664
|
|
115 11D+1 -0.27113 0.00000 0.40518 -0.28125 -0.28125
|
|
116 11D-1 0.27113 -0.27113 -0.28125 -0.28125 0.40518
|
|
117 11D+2 0.54286 -0.27143 -0.35792 0.00000 0.35792
|
|
118 11D-2 0.00000 0.27113 -0.28125 0.40518 -0.28125
|
|
119 12D 0 0.00000 -0.22160 0.19295 -0.38589 0.19295
|
|
120 12D+1 0.23205 0.00000 -0.48470 0.28241 0.28241
|
|
121 12D-1 -0.23205 0.23205 0.28241 0.28241 -0.48470
|
|
122 12D+2 -0.25589 0.12794 0.33419 0.00000 -0.33419
|
|
123 12D-2 0.00000 -0.23205 0.28241 -0.48470 0.28241
|
|
124 13F 0 0.00000 -0.19398 0.08729 -0.17666 0.08729
|
|
125 13F+1 0.06693 -0.17065 -0.09758 -0.00932 0.10818
|
|
126 13F-1 -0.06693 -0.03587 0.10818 -0.00932 -0.09758
|
|
127 13F+2 -0.04537 0.06560 -0.05582 0.00000 0.05582
|
|
128 13F-2 0.00000 0.00000 -0.00445 -0.00445 -0.00445
|
|
129 13F+3 -0.19352 0.11319 0.03482 0.10319 -0.13966
|
|
130 13F-3 -0.19352 0.02778 0.13966 -0.10319 -0.03482
|
|
131 14F 0 0.00000 0.14864 -0.13183 0.24506 -0.13183
|
|
132 14F+1 -0.09129 0.09075 0.14269 0.01877 -0.15007
|
|
133 14F-1 0.09129 -0.03872 -0.15007 0.01877 0.14269
|
|
134 14F+2 -0.04898 0.00034 0.07837 0.00000 -0.07837
|
|
135 14F-2 0.00000 0.00000 0.00181 0.00181 0.00181
|
|
136 14F+3 0.11730 -0.11772 -0.05623 -0.15221 0.19374
|
|
137 14F-3 0.11730 0.02999 -0.19374 0.15221 0.05623
|
|
138 15G 0 0.00000 -0.04143 0.06088 -0.10274 0.06088
|
|
139 15G+1 0.05886 -0.14471 -0.00143 -0.08409 0.09777
|
|
140 15G-1 -0.05886 -0.09130 0.09777 -0.08409 -0.00143
|
|
141 15G+2 0.07412 -0.03706 -0.14634 0.00000 0.14634
|
|
142 15G-2 0.00000 -0.04587 -0.01935 0.00406 -0.01935
|
|
143 15G+3 -0.07129 0.05470 -0.00380 0.05247 -0.01627
|
|
144 15G-3 -0.07129 0.01453 0.01627 -0.05247 0.00380
|
|
145 15G+4 0.00000 0.04902 -0.05917 0.13442 -0.05917
|
|
146 15G-4 -0.15471 0.08026 0.09721 0.00000 -0.09721
|
|
147 3 H 1S 0.00000 0.00000 0.03297 -0.03297 0.03297
|
|
148 2S 0.00000 0.00000 -0.05160 0.05160 -0.05160
|
|
149 3S 0.00000 0.00000 0.80048 -0.80048 0.80048
|
|
150 4S 0.00000 0.00000 1.62472 -1.62472 1.62472
|
|
151 5S 0.00000 0.00000 -0.10639 0.10639 -0.10639
|
|
152 6PX 0.04296 0.04296 -0.01010 0.01010 0.01701
|
|
153 6PY -0.04296 0.00000 0.01701 0.01010 -0.01010
|
|
154 6PZ 0.00000 0.04296 0.01010 0.01701 0.01010
|
|
155 7PX -0.00054 -0.00054 0.04085 -0.04085 0.05062
|
|
156 7PY 0.00054 0.00000 0.05062 -0.04085 0.04085
|
|
157 7PZ 0.00000 -0.00054 -0.04085 0.05062 -0.04085
|
|
158 8PX 0.08204 0.08204 0.19659 -0.19659 0.02713
|
|
159 8PY -0.08204 0.00000 0.02713 -0.19659 0.19659
|
|
160 8PZ 0.00000 0.08204 -0.19659 0.02713 -0.19659
|
|
161 9PX -0.05806 -0.05806 0.28196 -0.28196 0.13611
|
|
162 9PY 0.05806 0.00000 0.13611 -0.28196 0.28196
|
|
163 9PZ 0.00000 -0.05806 -0.28196 0.13611 -0.28196
|
|
164 10D 0 0.00000 0.35450 -0.20885 -0.41771 -0.20885
|
|
165 10D+1 -0.34127 0.00000 -0.44441 -0.23935 0.23935
|
|
166 10D-1 0.34127 0.34127 0.23935 -0.23935 -0.44441
|
|
167 10D+2 -0.40935 -0.20467 -0.36175 0.00000 0.36175
|
|
168 10D-2 0.00000 0.34127 -0.23935 -0.44441 -0.23935
|
|
169 11D 0 0.00000 -0.47013 0.20664 0.41328 0.20664
|
|
170 11D+1 0.27113 0.00000 0.40518 0.28125 -0.28125
|
|
171 11D-1 -0.27113 -0.27113 -0.28125 0.28125 0.40518
|
|
172 11D+2 0.54286 0.27143 0.35792 0.00000 -0.35792
|
|
173 11D-2 0.00000 -0.27113 0.28125 0.40518 0.28125
|
|
174 12D 0 0.00000 0.22160 -0.19295 -0.38589 -0.19295
|
|
175 12D+1 -0.23205 0.00000 -0.48470 -0.28241 0.28241
|
|
176 12D-1 0.23205 0.23205 0.28241 -0.28241 -0.48470
|
|
177 12D+2 -0.25589 -0.12794 -0.33419 0.00000 0.33419
|
|
178 12D-2 0.00000 0.23205 -0.28241 -0.48470 -0.28241
|
|
179 13F 0 0.00000 0.19398 -0.08729 -0.17666 -0.08729
|
|
180 13F+1 -0.06693 -0.17065 -0.09758 0.00932 0.10818
|
|
181 13F-1 0.06693 -0.03587 0.10818 0.00932 -0.09758
|
|
182 13F+2 -0.04537 -0.06560 0.05582 0.00000 -0.05582
|
|
183 13F-2 0.00000 0.00000 0.00445 -0.00445 0.00445
|
|
184 13F+3 0.19352 0.11319 0.03482 -0.10319 -0.13966
|
|
185 13F-3 0.19352 0.02778 0.13966 0.10319 -0.03482
|
|
186 14F 0 0.00000 -0.14864 0.13183 0.24506 0.13183
|
|
187 14F+1 0.09129 0.09075 0.14269 -0.01877 -0.15007
|
|
188 14F-1 -0.09129 -0.03872 -0.15007 -0.01877 0.14269
|
|
189 14F+2 -0.04898 -0.00034 -0.07837 0.00000 0.07837
|
|
190 14F-2 0.00000 0.00000 -0.00181 0.00181 -0.00181
|
|
191 14F+3 -0.11730 -0.11772 -0.05623 0.15221 0.19374
|
|
192 14F-3 -0.11730 0.02999 -0.19374 -0.15221 0.05623
|
|
193 15G 0 0.00000 0.04143 -0.06088 -0.10274 -0.06088
|
|
194 15G+1 -0.05886 -0.14471 -0.00143 0.08409 0.09777
|
|
195 15G-1 0.05886 -0.09130 0.09777 0.08409 -0.00143
|
|
196 15G+2 0.07412 0.03706 0.14634 0.00000 -0.14634
|
|
197 15G-2 0.00000 0.04587 0.01935 0.00406 0.01935
|
|
198 15G+3 0.07129 0.05470 -0.00380 -0.05247 -0.01627
|
|
199 15G-3 0.07129 0.01453 0.01627 0.05247 0.00380
|
|
200 15G+4 0.00000 -0.04902 0.05917 0.13442 0.05917
|
|
201 15G-4 -0.15471 -0.08026 -0.09721 0.00000 0.09721
|
|
202 4 H 1S 0.00000 0.00000 0.03297 0.03297 -0.03297
|
|
203 2S 0.00000 0.00000 -0.05160 -0.05160 0.05160
|
|
204 3S 0.00000 0.00000 0.80048 0.80048 -0.80048
|
|
205 4S 0.00000 0.00000 1.62472 1.62472 -1.62472
|
|
206 5S 0.00000 0.00000 -0.10639 -0.10639 0.10639
|
|
207 6PX 0.04296 -0.04296 0.01010 0.01010 0.01701
|
|
208 6PY 0.04296 0.00000 0.01701 -0.01010 0.01010
|
|
209 6PZ 0.00000 -0.04296 -0.01010 0.01701 0.01010
|
|
210 7PX -0.00054 0.00054 -0.04085 -0.04085 0.05062
|
|
211 7PY -0.00054 0.00000 0.05062 0.04085 -0.04085
|
|
212 7PZ 0.00000 0.00054 0.04085 0.05062 -0.04085
|
|
213 8PX 0.08204 -0.08204 -0.19659 -0.19659 0.02713
|
|
214 8PY 0.08204 0.00000 0.02713 0.19659 -0.19659
|
|
215 8PZ 0.00000 -0.08204 0.19659 0.02713 -0.19659
|
|
216 9PX -0.05806 0.05806 -0.28196 -0.28196 0.13611
|
|
217 9PY -0.05806 0.00000 0.13611 0.28196 -0.28196
|
|
218 9PZ 0.00000 0.05806 0.28196 0.13611 -0.28196
|
|
219 10D 0 0.00000 0.35450 -0.20885 0.41771 0.20885
|
|
220 10D+1 0.34127 0.00000 -0.44441 0.23935 -0.23935
|
|
221 10D-1 0.34127 -0.34127 -0.23935 -0.23935 -0.44441
|
|
222 10D+2 0.40935 -0.20467 -0.36175 0.00000 -0.36175
|
|
223 10D-2 0.00000 -0.34127 0.23935 -0.44441 -0.23935
|
|
224 11D 0 0.00000 -0.47013 0.20664 -0.41328 -0.20664
|
|
225 11D+1 -0.27113 0.00000 0.40518 -0.28125 0.28125
|
|
226 11D-1 -0.27113 0.27113 0.28125 0.28125 0.40518
|
|
227 11D+2 -0.54286 0.27143 0.35792 0.00000 0.35792
|
|
228 11D-2 0.00000 0.27113 -0.28125 0.40518 0.28125
|
|
229 12D 0 0.00000 0.22160 -0.19295 0.38589 0.19295
|
|
230 12D+1 0.23205 0.00000 -0.48470 0.28241 -0.28241
|
|
231 12D-1 0.23205 -0.23205 -0.28241 -0.28241 -0.48470
|
|
232 12D+2 0.25589 -0.12794 -0.33419 0.00000 -0.33419
|
|
233 12D-2 0.00000 -0.23205 0.28241 -0.48470 -0.28241
|
|
234 13F 0 0.00000 -0.19398 0.08729 -0.17666 -0.08729
|
|
235 13F+1 -0.06693 0.17065 0.09758 0.00932 0.10818
|
|
236 13F-1 -0.06693 -0.03587 0.10818 -0.00932 0.09758
|
|
237 13F+2 -0.04537 0.06560 -0.05582 0.00000 -0.05582
|
|
238 13F-2 0.00000 0.00000 0.00445 0.00445 -0.00445
|
|
239 13F+3 0.19352 -0.11319 -0.03482 -0.10319 -0.13966
|
|
240 13F-3 -0.19352 0.02778 0.13966 -0.10319 0.03482
|
|
241 14F 0 0.00000 0.14864 -0.13183 0.24506 0.13183
|
|
242 14F+1 0.09129 -0.09075 -0.14269 -0.01877 -0.15007
|
|
243 14F-1 0.09129 -0.03872 -0.15007 0.01877 -0.14269
|
|
244 14F+2 -0.04898 0.00034 0.07837 0.00000 0.07837
|
|
245 14F-2 0.00000 0.00000 -0.00181 -0.00181 0.00181
|
|
246 14F+3 -0.11730 0.11772 0.05623 0.15221 0.19374
|
|
247 14F-3 0.11730 0.02999 -0.19374 0.15221 -0.05623
|
|
248 15G 0 0.00000 0.04143 -0.06088 0.10274 0.06088
|
|
249 15G+1 0.05886 -0.14471 -0.00143 -0.08409 -0.09777
|
|
250 15G-1 0.05886 0.09130 -0.09777 0.08409 -0.00143
|
|
251 15G+2 -0.07412 0.03706 0.14634 0.00000 0.14634
|
|
252 15G-2 0.00000 -0.04587 -0.01935 0.00406 0.01935
|
|
253 15G+3 -0.07129 0.05470 -0.00380 0.05247 0.01627
|
|
254 15G-3 0.07129 -0.01453 -0.01627 0.05247 0.00380
|
|
255 15G+4 0.00000 -0.04902 0.05917 -0.13442 -0.05917
|
|
256 15G-4 -0.15471 0.08026 0.09721 0.00000 0.09721
|
|
257 5 H 1S 0.00000 0.00000 -0.03297 0.03297 0.03297
|
|
258 2S 0.00000 0.00000 0.05160 -0.05160 -0.05160
|
|
259 3S 0.00000 0.00000 -0.80048 0.80048 0.80048
|
|
260 4S 0.00000 0.00000 -1.62472 1.62472 1.62472
|
|
261 5S 0.00000 0.00000 0.10639 -0.10639 -0.10639
|
|
262 6PX -0.04296 -0.04296 0.01010 -0.01010 0.01701
|
|
263 6PY -0.04296 0.00000 0.01701 0.01010 0.01010
|
|
264 6PZ 0.00000 0.04296 0.01010 0.01701 -0.01010
|
|
265 7PX 0.00054 0.00054 -0.04085 0.04085 0.05062
|
|
266 7PY 0.00054 0.00000 0.05062 -0.04085 -0.04085
|
|
267 7PZ 0.00000 -0.00054 -0.04085 0.05062 0.04085
|
|
268 8PX -0.08204 -0.08204 -0.19659 0.19659 0.02713
|
|
269 8PY -0.08204 0.00000 0.02713 -0.19659 -0.19659
|
|
270 8PZ 0.00000 0.08204 -0.19659 0.02713 0.19659
|
|
271 9PX 0.05806 0.05806 -0.28196 0.28196 0.13611
|
|
272 9PY 0.05806 0.00000 0.13611 -0.28196 -0.28196
|
|
273 9PZ 0.00000 -0.05806 -0.28196 0.13611 0.28196
|
|
274 10D 0 0.00000 -0.35450 0.20885 0.41771 -0.20885
|
|
275 10D+1 -0.34127 0.00000 -0.44441 -0.23935 -0.23935
|
|
276 10D-1 -0.34127 -0.34127 -0.23935 0.23935 -0.44441
|
|
277 10D+2 0.40935 0.20467 0.36175 0.00000 0.36175
|
|
278 10D-2 0.00000 0.34127 -0.23935 -0.44441 0.23935
|
|
279 11D 0 0.00000 0.47013 -0.20664 -0.41328 0.20664
|
|
280 11D+1 0.27113 0.00000 0.40518 0.28125 0.28125
|
|
281 11D-1 0.27113 0.27113 0.28125 -0.28125 0.40518
|
|
282 11D+2 -0.54286 -0.27143 -0.35792 0.00000 -0.35792
|
|
283 11D-2 0.00000 -0.27113 0.28125 0.40518 -0.28125
|
|
284 12D 0 0.00000 -0.22160 0.19295 0.38589 -0.19295
|
|
285 12D+1 -0.23205 0.00000 -0.48470 -0.28241 -0.28241
|
|
286 12D-1 -0.23205 -0.23205 -0.28241 0.28241 -0.48470
|
|
287 12D+2 0.25589 0.12794 0.33419 0.00000 0.33419
|
|
288 12D-2 0.00000 0.23205 -0.28241 -0.48470 0.28241
|
|
289 13F 0 0.00000 0.19398 -0.08729 -0.17666 0.08729
|
|
290 13F+1 0.06693 0.17065 0.09758 -0.00932 0.10818
|
|
291 13F-1 0.06693 -0.03587 0.10818 0.00932 0.09758
|
|
292 13F+2 -0.04537 -0.06560 0.05582 0.00000 0.05582
|
|
293 13F-2 0.00000 0.00000 -0.00445 0.00445 0.00445
|
|
294 13F+3 -0.19352 -0.11319 -0.03482 0.10319 -0.13966
|
|
295 13F-3 0.19352 0.02778 0.13966 0.10319 0.03482
|
|
296 14F 0 0.00000 -0.14864 0.13183 0.24506 -0.13183
|
|
297 14F+1 -0.09129 -0.09075 -0.14269 0.01877 -0.15007
|
|
298 14F-1 -0.09129 -0.03872 -0.15007 -0.01877 -0.14269
|
|
299 14F+2 -0.04898 -0.00034 -0.07837 0.00000 -0.07837
|
|
300 14F-2 0.00000 0.00000 0.00181 -0.00181 -0.00181
|
|
301 14F+3 0.11730 0.11772 0.05623 -0.15221 0.19374
|
|
302 14F-3 -0.11730 0.02999 -0.19374 -0.15221 -0.05623
|
|
303 15G 0 0.00000 -0.04143 0.06088 0.10274 -0.06088
|
|
304 15G+1 -0.05886 -0.14471 -0.00143 0.08409 -0.09777
|
|
305 15G-1 -0.05886 0.09130 -0.09777 -0.08409 -0.00143
|
|
306 15G+2 -0.07412 -0.03706 -0.14634 0.00000 -0.14634
|
|
307 15G-2 0.00000 0.04587 0.01935 0.00406 -0.01935
|
|
308 15G+3 0.07129 0.05470 -0.00380 -0.05247 0.01627
|
|
309 15G-3 -0.07129 -0.01453 -0.01627 -0.05247 0.00380
|
|
310 15G+4 0.00000 0.04902 -0.05917 -0.13442 0.05917
|
|
311 15G-4 -0.15471 -0.08026 -0.09721 0.00000 -0.09721
|
|
246 247 248 249 250
|
|
(T1)--V (T1)--V (T1)--V (E)--V (E)--V
|
|
Eigenvalues -- 14.22870 14.22870 14.22870 14.26544 14.26544
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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
|
|
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|
|
276 10D-1 0.00000 -0.20638 -0.20638 -0.23352 0.32124
|
|
277 10D+2 -0.20338 -0.20338 -0.40677 -0.01301 0.12349
|
|
278 10D-2 -0.20638 0.20638 0.00000 0.39496 0.04161
|
|
279 11D 0 0.31687 -0.31687 0.00000 -0.15773 -0.01662
|
|
280 11D+1 0.20610 0.00000 0.20610 -0.16803 -0.37765
|
|
281 11D-1 0.00000 0.20610 0.20610 0.24304 -0.33434
|
|
282 11D+2 0.18294 0.18294 0.36589 0.01662 -0.15773
|
|
283 11D-2 0.20610 -0.20610 0.00000 -0.41107 -0.04331
|
|
284 12D 0 -0.09743 0.09743 0.00000 0.47105 0.04963
|
|
285 12D+1 0.17832 0.00000 0.17832 0.15125 0.33994
|
|
286 12D-1 0.00000 0.17832 0.17832 -0.21877 0.30095
|
|
287 12D+2 -0.05625 -0.05625 -0.11250 -0.04963 0.47105
|
|
288 12D-2 0.17832 -0.17832 0.00000 0.37002 0.03898
|
|
289 13F 0 0.00203 -0.00203 0.00000 -0.16756 -0.01765
|
|
290 13F+1 -0.21465 0.17968 -0.18217 -0.16548 0.00727
|
|
291 13F-1 0.17968 -0.21465 -0.18217 0.16033 0.04159
|
|
292 13F+2 -0.22886 -0.22886 -0.27151 0.01717 -0.16300
|
|
293 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
294 13F+3 -0.16627 0.14175 -0.13854 -0.00287 -0.16676
|
|
295 13F-3 -0.14175 0.16627 0.13854 -0.03756 0.16250
|
|
296 14F 0 -0.09316 0.09316 0.00000 0.18212 0.01919
|
|
297 14F+1 0.25128 -0.12382 0.23791 0.22299 0.02345
|
|
298 14F-1 -0.12382 0.25128 0.23791 -0.22298 -0.02353
|
|
299 14F+2 0.22878 0.22878 0.31784 -0.02573 0.24424
|
|
300 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
301 14F+3 0.19464 -0.21375 0.06645 0.03652 0.20553
|
|
302 14F-3 0.21375 -0.19464 -0.06645 0.07855 -0.19341
|
|
303 15G 0 -0.10283 0.10283 0.00000 -0.16573 -0.01746
|
|
304 15G+1 0.03310 0.12958 -0.01486 0.09798 0.03202
|
|
305 15G-1 0.12958 0.03310 -0.01486 -0.10250 0.01090
|
|
306 15G+2 0.09198 0.09198 0.18395 -0.02705 0.25675
|
|
307 15G-2 -0.02580 0.02580 0.00000 -0.19433 -0.02047
|
|
308 15G+3 0.01507 -0.04898 0.03319 0.04789 0.17876
|
|
309 15G-3 0.04898 -0.01507 -0.03319 0.08409 -0.16485
|
|
310 15G+4 0.12167 -0.12167 0.00000 0.19609 0.02066
|
|
311 15G-4 -0.02564 -0.02564 0.13853 0.00857 -0.08133
|
|
251 252 253 254 255
|
|
(E)--V (E)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 14.28900 14.28900 14.35428 14.35428 14.35428
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.74451 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.74451 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.74451
|
|
10 8PX 0.00000 0.00000 -2.84581 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 -2.84581 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 -2.84581
|
|
13 9PX 0.00000 0.00000 4.17626 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 4.17626 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 4.17626
|
|
16 10PX 0.00000 0.00000 -1.35013 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 -1.35013 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 -1.35013
|
|
19 11PX 0.00000 0.00000 -0.28392 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 -0.28392 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.28392
|
|
22 12D 0 -0.22691 0.12873 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.53974 0.00000
|
|
24 12D-1 0.00000 0.00000 0.53974 0.00000 0.00000
|
|
25 12D+2 -0.12873 -0.22691 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.53974
|
|
27 13D 0 -0.01252 0.00711 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 -1.00437 0.00000
|
|
29 13D-1 0.00000 0.00000 -1.00437 0.00000 0.00000
|
|
30 13D+2 -0.00711 -0.01252 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 -1.00437
|
|
32 14D 0 1.51591 -0.86005 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 1.53627 0.00000
|
|
34 14D-1 0.00000 0.00000 1.53627 0.00000 0.00000
|
|
35 14D+2 0.86005 1.51591 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 1.53627
|
|
37 15D 0 0.01815 -0.01030 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 -0.20824 0.00000
|
|
39 15D-1 0.00000 0.00000 -0.20824 0.00000 0.00000
|
|
40 15D+2 0.01030 0.01815 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 -0.20824
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.15307
|
|
43 16F+1 0.00000 0.00000 -0.09374 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 -0.09374 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 0.12102 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 -0.12102 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.05268
|
|
50 17F+1 0.00000 0.00000 -0.03226 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 -0.03226 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 0.04165 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 -0.04165 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 -0.51424
|
|
57 18F+1 0.00000 0.00000 0.31491 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.31491 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 -0.40654 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.40654 0.00000
|
|
63 19G 0 0.26287 -0.14914 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.05159 0.00000
|
|
65 19G-1 0.00000 0.00000 0.05159 0.00000 0.00000
|
|
66 19G+2 -0.23104 -0.40723 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 -0.14593
|
|
68 19G+3 0.00000 0.00000 0.00000 0.13650 0.00000
|
|
69 19G-3 0.00000 0.00000 -0.13650 0.00000 0.00000
|
|
70 19G+4 -0.31103 0.17646 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 -0.77967 0.44234 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 -0.58744 0.00000
|
|
74 20G-1 0.00000 0.00000 -0.58744 0.00000 0.00000
|
|
75 20G+2 0.68527 1.20786 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 1.66153
|
|
77 20G+3 0.00000 0.00000 0.00000 -1.55422 0.00000
|
|
78 20G-3 0.00000 0.00000 1.55422 0.00000 0.00000
|
|
79 20G+4 0.92252 -0.52339 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 -0.43859
|
|
82 21H+1 0.00000 0.00000 -0.39440 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 -0.39440 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.34050 -0.19318 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 -0.02349 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.02349 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 -0.31783
|
|
89 21H-4 0.19318 0.34050 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 -0.37052 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 -0.37052 0.00000
|
|
92 2 H 1S 0.00000 0.00000 0.40714 0.40714 0.40714
|
|
93 2S 0.00000 0.00000 -1.63666 -1.63666 -1.63666
|
|
94 3S 0.00000 0.00000 -0.23363 -0.23363 -0.23363
|
|
95 4S 0.00000 0.00000 1.55325 1.55325 1.55325
|
|
96 5S 0.00000 0.00000 0.05270 0.05270 0.05270
|
|
97 6PX 0.00014 -0.01813 -0.11421 -0.01897 -0.01897
|
|
98 6PY 0.01563 0.00918 -0.01897 -0.11421 -0.01897
|
|
99 6PZ -0.01577 0.00895 -0.01897 -0.01897 -0.11421
|
|
100 7PX 0.00025 -0.03296 0.23034 0.28732 0.28732
|
|
101 7PY 0.02842 0.01670 0.28732 0.23034 0.28732
|
|
102 7PZ -0.02867 0.01627 0.28732 0.28732 0.23034
|
|
103 8PX 0.00517 -0.68643 -0.63889 0.25912 0.25912
|
|
104 8PY 0.59188 0.34770 0.25912 -0.63889 0.25912
|
|
105 8PZ -0.59705 0.33873 0.25912 0.25912 -0.63889
|
|
106 9PX -0.00020 0.02648 -0.36875 -0.55952 -0.55952
|
|
107 9PY -0.02284 -0.01342 -0.55952 -0.36875 -0.55952
|
|
108 9PZ 0.02304 -0.01307 -0.55952 -0.55952 -0.36875
|
|
109 10D 0 -0.49938 0.28332 -0.00536 -0.00536 0.01073
|
|
110 10D+1 0.22060 0.12959 0.06973 0.22317 0.06973
|
|
111 10D-1 0.00193 -0.25584 0.22317 0.06973 0.06973
|
|
112 10D+2 -0.28332 -0.49938 0.00929 -0.00929 0.00000
|
|
113 10D-2 -0.22253 0.12625 0.06973 0.06973 0.22317
|
|
114 11D 0 0.79481 -0.45093 -0.14470 -0.14470 0.28940
|
|
115 11D+1 -0.13571 -0.07972 0.08415 -0.35476 0.08415
|
|
116 11D-1 -0.00119 0.15739 -0.35476 0.08415 0.08415
|
|
117 11D+2 0.45093 0.79481 0.25063 -0.25063 0.00000
|
|
118 11D-2 0.13690 -0.07767 0.08415 0.08415 -0.35476
|
|
119 12D 0 0.01080 -0.00613 -0.04896 -0.04896 0.09791
|
|
120 12D+1 0.03867 0.02272 0.22343 0.25668 0.22343
|
|
121 12D-1 0.00034 -0.04485 0.25668 0.22343 0.22343
|
|
122 12D+2 0.00613 0.01080 0.08480 -0.08480 0.00000
|
|
123 12D-2 -0.03901 0.02213 0.22343 0.22343 0.25668
|
|
124 13F 0 0.00188 -0.00107 0.13927 0.13927 0.05623
|
|
125 13F+1 -0.13449 -0.00234 -0.03444 0.02431 -0.19488
|
|
126 13F-1 -0.06699 0.11665 0.02431 -0.03444 -0.19488
|
|
127 13F+2 -0.08396 -0.14798 -0.13863 0.13863 0.00000
|
|
128 13F-2 0.00000 0.00000 -0.13638 -0.13638 -0.13638
|
|
129 13F+3 -0.10420 0.00092 0.04446 0.19499 0.02521
|
|
130 13F-3 0.05425 -0.08897 -0.19499 -0.04446 -0.02521
|
|
131 14F 0 -0.11430 0.06485 -0.07352 -0.07352 0.01202
|
|
132 14F+1 0.08152 0.08109 -0.00736 0.02865 0.06139
|
|
133 14F-1 -0.02779 -0.11158 0.02865 -0.00736 0.06139
|
|
134 14F+2 0.05126 0.09036 0.02071 -0.02071 0.00000
|
|
135 14F-2 0.00000 0.00000 -0.01408 -0.01408 -0.01408
|
|
136 14F+3 0.06440 -0.10341 0.00951 -0.07080 -0.04544
|
|
137 14F-3 -0.12180 0.00223 0.07080 -0.00951 0.04544
|
|
138 15G 0 -0.01705 0.00968 0.09769 0.09769 0.02191
|
|
139 15G+1 -0.11466 0.16143 0.13865 0.06677 -0.13085
|
|
140 15G-1 -0.19739 0.01561 0.06677 0.13865 -0.13085
|
|
141 15G+2 0.01499 0.02642 0.06778 -0.06778 0.00000
|
|
142 15G-2 -0.04205 0.02386 -0.01103 -0.01103 -0.18884
|
|
143 15G+3 -0.00123 -0.08720 -0.04061 0.17665 0.06125
|
|
144 15G-3 -0.07422 -0.04579 -0.17665 0.04061 -0.06125
|
|
145 15G+4 0.02018 -0.01145 0.03132 0.03132 0.12099
|
|
146 15G-4 -0.10406 -0.18342 -0.14406 0.14406 0.00000
|
|
147 3 H 1S 0.00000 0.00000 -0.40714 -0.40714 0.40714
|
|
148 2S 0.00000 0.00000 1.63666 1.63666 -1.63666
|
|
149 3S 0.00000 0.00000 0.23363 0.23363 -0.23363
|
|
150 4S 0.00000 0.00000 -1.55325 -1.55325 1.55325
|
|
151 5S 0.00000 0.00000 -0.05270 -0.05270 0.05270
|
|
152 6PX -0.00014 0.01813 -0.11421 -0.01897 0.01897
|
|
153 6PY -0.01563 -0.00918 -0.01897 -0.11421 0.01897
|
|
154 6PZ -0.01577 0.00895 0.01897 0.01897 -0.11421
|
|
155 7PX -0.00025 0.03296 0.23034 0.28732 -0.28732
|
|
156 7PY -0.02842 -0.01670 0.28732 0.23034 -0.28732
|
|
157 7PZ -0.02867 0.01627 -0.28732 -0.28732 0.23034
|
|
158 8PX -0.00517 0.68643 -0.63889 0.25912 -0.25912
|
|
159 8PY -0.59188 -0.34770 0.25912 -0.63889 -0.25912
|
|
160 8PZ -0.59705 0.33873 -0.25912 -0.25912 -0.63889
|
|
161 9PX 0.00020 -0.02648 -0.36875 -0.55952 0.55952
|
|
162 9PY 0.02284 0.01342 -0.55952 -0.36875 0.55952
|
|
163 9PZ 0.02304 -0.01307 0.55952 0.55952 -0.36875
|
|
164 10D 0 -0.49938 0.28332 0.00536 0.00536 0.01073
|
|
165 10D+1 -0.22060 -0.12959 0.06973 0.22317 -0.06973
|
|
166 10D-1 -0.00193 0.25584 0.22317 0.06973 -0.06973
|
|
167 10D+2 -0.28332 -0.49938 -0.00929 0.00929 0.00000
|
|
168 10D-2 -0.22253 0.12625 -0.06973 -0.06973 0.22317
|
|
169 11D 0 0.79481 -0.45093 0.14470 0.14470 0.28940
|
|
170 11D+1 0.13571 0.07972 0.08415 -0.35476 -0.08415
|
|
171 11D-1 0.00119 -0.15739 -0.35476 0.08415 -0.08415
|
|
172 11D+2 0.45093 0.79481 -0.25063 0.25063 0.00000
|
|
173 11D-2 0.13690 -0.07767 -0.08415 -0.08415 -0.35476
|
|
174 12D 0 0.01080 -0.00613 0.04896 0.04896 0.09791
|
|
175 12D+1 -0.03867 -0.02272 0.22343 0.25668 -0.22343
|
|
176 12D-1 -0.00034 0.04485 0.25668 0.22343 -0.22343
|
|
177 12D+2 0.00613 0.01080 -0.08480 0.08480 0.00000
|
|
178 12D-2 -0.03901 0.02213 -0.22343 -0.22343 0.25668
|
|
179 13F 0 0.00188 -0.00107 -0.13927 -0.13927 0.05623
|
|
180 13F+1 0.13449 0.00234 -0.03444 0.02431 0.19488
|
|
181 13F-1 0.06699 -0.11665 0.02431 -0.03444 0.19488
|
|
182 13F+2 -0.08396 -0.14798 0.13863 -0.13863 0.00000
|
|
183 13F-2 0.00000 0.00000 0.13638 0.13638 -0.13638
|
|
184 13F+3 0.10420 -0.00092 0.04446 0.19499 -0.02521
|
|
185 13F-3 -0.05425 0.08897 -0.19499 -0.04446 0.02521
|
|
186 14F 0 -0.11430 0.06485 0.07352 0.07352 0.01202
|
|
187 14F+1 -0.08152 -0.08109 -0.00736 0.02865 -0.06139
|
|
188 14F-1 0.02779 0.11158 0.02865 -0.00736 -0.06139
|
|
189 14F+2 0.05126 0.09036 -0.02071 0.02071 0.00000
|
|
190 14F-2 0.00000 0.00000 0.01408 0.01408 -0.01408
|
|
191 14F+3 -0.06440 0.10341 0.00951 -0.07080 0.04544
|
|
192 14F-3 0.12180 -0.00223 0.07080 -0.00951 -0.04544
|
|
193 15G 0 -0.01705 0.00968 -0.09769 -0.09769 0.02191
|
|
194 15G+1 0.11466 -0.16143 0.13865 0.06677 0.13085
|
|
195 15G-1 0.19739 -0.01561 0.06677 0.13865 0.13085
|
|
196 15G+2 0.01499 0.02642 -0.06778 0.06778 0.00000
|
|
197 15G-2 -0.04205 0.02386 0.01103 0.01103 -0.18884
|
|
198 15G+3 0.00123 0.08720 -0.04061 0.17665 -0.06125
|
|
199 15G-3 0.07422 0.04579 -0.17665 0.04061 0.06125
|
|
200 15G+4 0.02018 -0.01145 -0.03132 -0.03132 0.12099
|
|
201 15G-4 -0.10406 -0.18342 0.14406 -0.14406 0.00000
|
|
202 4 H 1S 0.00000 0.00000 0.40714 -0.40714 -0.40714
|
|
203 2S 0.00000 0.00000 -1.63666 1.63666 1.63666
|
|
204 3S 0.00000 0.00000 -0.23363 0.23363 0.23363
|
|
205 4S 0.00000 0.00000 1.55325 -1.55325 -1.55325
|
|
206 5S 0.00000 0.00000 0.05270 -0.05270 -0.05270
|
|
207 6PX 0.00014 -0.01813 -0.11421 0.01897 0.01897
|
|
208 6PY -0.01563 -0.00918 0.01897 -0.11421 -0.01897
|
|
209 6PZ 0.01577 -0.00895 0.01897 -0.01897 -0.11421
|
|
210 7PX 0.00025 -0.03296 0.23034 -0.28732 -0.28732
|
|
211 7PY -0.02842 -0.01670 -0.28732 0.23034 0.28732
|
|
212 7PZ 0.02867 -0.01627 -0.28732 0.28732 0.23034
|
|
213 8PX 0.00517 -0.68643 -0.63889 -0.25912 -0.25912
|
|
214 8PY -0.59188 -0.34770 -0.25912 -0.63889 0.25912
|
|
215 8PZ 0.59705 -0.33873 -0.25912 0.25912 -0.63889
|
|
216 9PX -0.00020 0.02648 -0.36875 0.55952 0.55952
|
|
217 9PY 0.02284 0.01342 0.55952 -0.36875 -0.55952
|
|
218 9PZ -0.02304 0.01307 0.55952 -0.55952 -0.36875
|
|
219 10D 0 -0.49938 0.28332 -0.00536 0.00536 -0.01073
|
|
220 10D+1 -0.22060 -0.12959 -0.06973 0.22317 0.06973
|
|
221 10D-1 0.00193 -0.25584 0.22317 -0.06973 -0.06973
|
|
222 10D+2 -0.28332 -0.49938 0.00929 0.00929 0.00000
|
|
223 10D-2 0.22253 -0.12625 -0.06973 0.06973 0.22317
|
|
224 11D 0 0.79481 -0.45093 -0.14470 0.14470 -0.28940
|
|
225 11D+1 0.13571 0.07972 -0.08415 -0.35476 0.08415
|
|
226 11D-1 -0.00119 0.15739 -0.35476 -0.08415 -0.08415
|
|
227 11D+2 0.45093 0.79481 0.25063 0.25063 0.00000
|
|
228 11D-2 -0.13690 0.07767 -0.08415 0.08415 -0.35476
|
|
229 12D 0 0.01080 -0.00613 -0.04896 0.04896 -0.09791
|
|
230 12D+1 -0.03867 -0.02272 -0.22343 0.25668 0.22343
|
|
231 12D-1 0.00034 -0.04485 0.25668 -0.22343 -0.22343
|
|
232 12D+2 0.00613 0.01080 0.08480 0.08480 0.00000
|
|
233 12D-2 0.03901 -0.02213 -0.22343 0.22343 0.25668
|
|
234 13F 0 -0.00188 0.00107 -0.13927 0.13927 0.05623
|
|
235 13F+1 -0.13449 -0.00234 -0.03444 -0.02431 0.19488
|
|
236 13F-1 0.06699 -0.11665 -0.02431 -0.03444 -0.19488
|
|
237 13F+2 0.08396 0.14798 0.13863 0.13863 0.00000
|
|
238 13F-2 0.00000 0.00000 -0.13638 0.13638 0.13638
|
|
239 13F+3 -0.10420 0.00092 0.04446 -0.19499 -0.02521
|
|
240 13F-3 -0.05425 0.08897 0.19499 -0.04446 -0.02521
|
|
241 14F 0 0.11430 -0.06485 0.07352 -0.07352 0.01202
|
|
242 14F+1 0.08152 0.08109 -0.00736 -0.02865 -0.06139
|
|
243 14F-1 0.02779 0.11158 -0.02865 -0.00736 0.06139
|
|
244 14F+2 -0.05126 -0.09036 -0.02071 -0.02071 0.00000
|
|
245 14F-2 0.00000 0.00000 -0.01408 0.01408 0.01408
|
|
246 14F+3 0.06440 -0.10341 0.00951 0.07080 0.04544
|
|
247 14F-3 0.12180 -0.00223 -0.07080 -0.00951 0.04544
|
|
248 15G 0 -0.01705 0.00968 0.09769 -0.09769 -0.02191
|
|
249 15G+1 0.11466 -0.16143 -0.13865 0.06677 -0.13085
|
|
250 15G-1 -0.19739 0.01561 0.06677 -0.13865 0.13085
|
|
251 15G+2 0.01499 0.02642 0.06778 0.06778 0.00000
|
|
252 15G-2 0.04205 -0.02386 0.01103 -0.01103 -0.18884
|
|
253 15G+3 0.00123 0.08720 0.04061 0.17665 0.06125
|
|
254 15G-3 -0.07422 -0.04579 -0.17665 -0.04061 0.06125
|
|
255 15G+4 0.02018 -0.01145 0.03132 -0.03132 -0.12099
|
|
256 15G-4 0.10406 0.18342 0.14406 0.14406 0.00000
|
|
257 5 H 1S 0.00000 0.00000 -0.40714 0.40714 -0.40714
|
|
258 2S 0.00000 0.00000 1.63666 -1.63666 1.63666
|
|
259 3S 0.00000 0.00000 0.23363 -0.23363 0.23363
|
|
260 4S 0.00000 0.00000 -1.55325 1.55325 -1.55325
|
|
261 5S 0.00000 0.00000 -0.05270 0.05270 -0.05270
|
|
262 6PX -0.00014 0.01813 -0.11421 0.01897 -0.01897
|
|
263 6PY 0.01563 0.00918 0.01897 -0.11421 0.01897
|
|
264 6PZ 0.01577 -0.00895 -0.01897 0.01897 -0.11421
|
|
265 7PX -0.00025 0.03296 0.23034 -0.28732 0.28732
|
|
266 7PY 0.02842 0.01670 -0.28732 0.23034 -0.28732
|
|
267 7PZ 0.02867 -0.01627 0.28732 -0.28732 0.23034
|
|
268 8PX -0.00517 0.68643 -0.63889 -0.25912 0.25912
|
|
269 8PY 0.59188 0.34770 -0.25912 -0.63889 -0.25912
|
|
270 8PZ 0.59705 -0.33873 0.25912 -0.25912 -0.63889
|
|
271 9PX 0.00020 -0.02648 -0.36875 0.55952 -0.55952
|
|
272 9PY -0.02284 -0.01342 0.55952 -0.36875 0.55952
|
|
273 9PZ -0.02304 0.01307 -0.55952 0.55952 -0.36875
|
|
274 10D 0 -0.49938 0.28332 0.00536 -0.00536 -0.01073
|
|
275 10D+1 0.22060 0.12959 -0.06973 0.22317 -0.06973
|
|
276 10D-1 -0.00193 0.25584 0.22317 -0.06973 0.06973
|
|
277 10D+2 -0.28332 -0.49938 -0.00929 -0.00929 0.00000
|
|
278 10D-2 0.22253 -0.12625 0.06973 -0.06973 0.22317
|
|
279 11D 0 0.79481 -0.45093 0.14470 -0.14470 -0.28940
|
|
280 11D+1 -0.13571 -0.07972 -0.08415 -0.35476 -0.08415
|
|
281 11D-1 0.00119 -0.15739 -0.35476 -0.08415 0.08415
|
|
282 11D+2 0.45093 0.79481 -0.25063 -0.25063 0.00000
|
|
283 11D-2 -0.13690 0.07767 0.08415 -0.08415 -0.35476
|
|
284 12D 0 0.01080 -0.00613 0.04896 -0.04896 -0.09791
|
|
285 12D+1 0.03867 0.02272 -0.22343 0.25668 -0.22343
|
|
286 12D-1 -0.00034 0.04485 0.25668 -0.22343 0.22343
|
|
287 12D+2 0.00613 0.01080 -0.08480 -0.08480 0.00000
|
|
288 12D-2 0.03901 -0.02213 0.22343 -0.22343 0.25668
|
|
289 13F 0 -0.00188 0.00107 0.13927 -0.13927 0.05623
|
|
290 13F+1 0.13449 0.00234 -0.03444 -0.02431 -0.19488
|
|
291 13F-1 -0.06699 0.11665 -0.02431 -0.03444 0.19488
|
|
292 13F+2 0.08396 0.14798 -0.13863 -0.13863 0.00000
|
|
293 13F-2 0.00000 0.00000 0.13638 -0.13638 0.13638
|
|
294 13F+3 0.10420 -0.00092 0.04446 -0.19499 0.02521
|
|
295 13F-3 0.05425 -0.08897 0.19499 -0.04446 0.02521
|
|
296 14F 0 0.11430 -0.06485 -0.07352 0.07352 0.01202
|
|
297 14F+1 -0.08152 -0.08109 -0.00736 -0.02865 0.06139
|
|
298 14F-1 -0.02779 -0.11158 -0.02865 -0.00736 -0.06139
|
|
299 14F+2 -0.05126 -0.09036 0.02071 0.02071 0.00000
|
|
300 14F-2 0.00000 0.00000 0.01408 -0.01408 0.01408
|
|
301 14F+3 -0.06440 0.10341 0.00951 0.07080 -0.04544
|
|
302 14F-3 -0.12180 0.00223 -0.07080 -0.00951 -0.04544
|
|
303 15G 0 -0.01705 0.00968 -0.09769 0.09769 -0.02191
|
|
304 15G+1 -0.11466 0.16143 -0.13865 0.06677 0.13085
|
|
305 15G-1 0.19739 -0.01561 0.06677 -0.13865 -0.13085
|
|
306 15G+2 0.01499 0.02642 -0.06778 -0.06778 0.00000
|
|
307 15G-2 0.04205 -0.02386 -0.01103 0.01103 -0.18884
|
|
308 15G+3 -0.00123 -0.08720 0.04061 0.17665 -0.06125
|
|
309 15G-3 0.07422 0.04579 -0.17665 -0.04061 -0.06125
|
|
310 15G+4 0.02018 -0.01145 -0.03132 0.03132 -0.12099
|
|
311 15G-4 0.10406 0.18342 -0.14406 -0.14406 0.00000
|
|
256 257 258 259 260
|
|
(A1)--V (T1)--V (T1)--V (T1)--V (T2)--V
|
|
Eigenvalues -- 14.35899 14.47305 14.47305 14.47305 14.57177
|
|
1 1 C 1S 0.11164 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.22763 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.77030 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -5.71091 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 8.04619 0.00000 0.00000 0.00000 0.00000
|
|
6 6S -1.51541 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 -0.10064
|
|
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 0.31985
|
|
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 2.35419
|
|
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 2.20654
|
|
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 0.02494
|
|
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 0.00636
|
|
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 -0.40054
|
|
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 3.84742
|
|
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 0.70576
|
|
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 -0.22786 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 -0.22786 0.00000 -0.27583
|
|
45 16F+2 0.00000 0.00000 0.00000 -0.28822 0.00000
|
|
46 16F-2 -0.61385 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 -0.17650 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.17650 0.00000 -0.35609
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.59964 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.59964 0.00000 0.42819
|
|
52 17F+2 0.00000 0.00000 0.00000 0.75850 0.00000
|
|
53 17F-2 1.57357 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.46448 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 -0.46448 0.00000 0.55279
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.25647 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.25647 0.00000 0.60249
|
|
59 18F+2 0.00000 0.00000 0.00000 0.32441 0.00000
|
|
60 18F-2 1.80855 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.19866 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 -0.19866 0.00000 0.77781
|
|
63 19G 0 0.09920 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.07781 0.00000 -0.01611
|
|
65 19G-1 0.00000 0.07781 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 -0.02941 0.00000 -0.04262
|
|
69 19G-3 0.00000 0.02941 0.00000 0.00000 0.00000
|
|
70 19G+4 0.08384 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.08318 0.00000
|
|
72 20G 0 -0.49900 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 1.05738 0.00000 0.21205
|
|
74 20G-1 0.00000 1.05738 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 -0.39965 0.00000 0.56104
|
|
78 20G-3 0.00000 0.39965 0.00000 0.00000 0.00000
|
|
79 20G+4 -0.42173 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 1.13039 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 -0.13585 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 -0.13585 0.00000 -0.05475
|
|
84 21H+2 0.00000 0.00000 0.00000 0.20539 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.06289 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 -0.06289 0.00000 0.25010
|
|
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 0.14062 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.14062 0.00000 0.05895
|
|
92 2 H 1S 0.55084 0.00000 0.00000 0.00000 0.17181
|
|
93 2S -1.37887 0.00000 0.00000 0.00000 -0.21242
|
|
94 3S -2.31179 0.00000 0.00000 0.00000 -2.50876
|
|
95 4S 0.74513 0.00000 0.00000 0.00000 -0.76741
|
|
96 5S 0.15131 0.00000 0.00000 0.00000 0.02197
|
|
97 6PX 0.05147 0.00000 0.05444 -0.05444 -0.01187
|
|
98 6PY 0.05147 0.05444 0.00000 0.05444 -0.01500
|
|
99 6PZ 0.05147 -0.05444 -0.05444 0.00000 -0.01187
|
|
100 7PX 0.16729 0.00000 -0.00625 0.00625 0.02975
|
|
101 7PY 0.16729 -0.00625 0.00000 -0.00625 0.02120
|
|
102 7PZ 0.16729 0.00625 0.00625 0.00000 0.02975
|
|
103 8PX 0.36814 0.00000 0.47781 -0.47781 0.28499
|
|
104 8PY 0.36814 0.47781 0.00000 0.47781 1.35496
|
|
105 8PZ 0.36814 -0.47781 -0.47781 0.00000 0.28499
|
|
106 9PX -0.48654 0.00000 0.01893 -0.01893 0.19884
|
|
107 9PY -0.48654 0.01893 0.00000 0.01893 -0.00960
|
|
108 9PZ -0.48654 -0.01893 -0.01893 0.00000 0.19884
|
|
109 10D 0 0.00000 0.12264 0.12264 0.00000 -0.20749
|
|
110 10D+1 0.28201 -0.23201 0.00000 -0.23201 0.03181
|
|
111 10D-1 0.28201 0.00000 -0.23201 0.23201 0.13887
|
|
112 10D+2 0.00000 0.07081 -0.07081 0.14162 -0.35939
|
|
113 10D-2 0.28201 0.23201 0.23201 0.00000 0.13887
|
|
114 11D 0 0.00000 0.08245 0.08245 0.00000 0.34192
|
|
115 11D+1 -0.39804 0.34623 0.00000 0.34623 0.04325
|
|
116 11D-1 -0.39804 0.00000 0.34623 -0.34623 -0.26664
|
|
117 11D+2 0.00000 0.04760 -0.04760 0.09520 0.59223
|
|
118 11D-2 -0.39804 -0.34623 -0.34623 0.00000 -0.26664
|
|
119 12D 0 0.00000 0.04783 0.04783 0.00000 -0.06459
|
|
120 12D+1 0.55967 0.10812 0.00000 0.10812 -0.07627
|
|
121 12D-1 0.55967 0.00000 0.10812 -0.10812 -0.01568
|
|
122 12D+2 0.00000 0.02762 -0.02762 0.05523 -0.11188
|
|
123 12D-2 0.55967 -0.10812 -0.10812 0.00000 -0.01568
|
|
124 13F 0 -0.00273 -0.19644 -0.19644 0.00000 -0.03114
|
|
125 13F+1 0.00167 -0.01659 -0.09631 0.14428 -0.11338
|
|
126 13F-1 0.00167 -0.09631 -0.01659 -0.14428 -0.00409
|
|
127 13F+2 0.00000 0.03034 -0.03034 -0.02098 -0.16753
|
|
128 13F-2 0.10359 0.00000 0.00000 0.00000 -0.16853
|
|
129 13F+3 -0.00216 -0.01285 0.17388 -0.13672 -0.12721
|
|
130 13F-3 0.00216 -0.17388 0.01285 -0.13672 -0.00528
|
|
131 14F 0 0.09035 0.20339 0.20339 0.00000 0.00776
|
|
132 14F+1 -0.05533 -0.03174 -0.01101 -0.26011 0.12014
|
|
133 14F-1 -0.05533 -0.01101 -0.03174 0.26011 -0.06228
|
|
134 14F+2 0.00000 -0.17147 0.17147 -0.04015 0.15798
|
|
135 14F-2 -0.26135 0.00000 0.00000 0.00000 0.16926
|
|
136 14F+3 0.07143 -0.02459 -0.26580 0.05579 0.10287
|
|
137 14F-3 -0.07143 0.26580 0.02459 0.05579 -0.08041
|
|
138 15G 0 -0.10599 -0.04545 -0.04545 0.00000 0.01952
|
|
139 15G+1 -0.05209 -0.27506 0.06904 0.29027 -0.06743
|
|
140 15G-1 -0.05209 0.06904 -0.27506 -0.29027 0.04245
|
|
141 15G+2 0.00000 0.04065 -0.04065 0.08129 -0.21577
|
|
142 15G-2 0.14734 0.02150 0.02150 0.00000 -0.15743
|
|
143 15G+3 -0.13783 0.12695 -0.02610 -0.08672 -0.17841
|
|
144 15G-3 0.13783 0.02610 -0.12695 -0.08672 -0.15226
|
|
145 15G+4 -0.08958 0.05377 0.05377 0.00000 -0.14661
|
|
146 15G-4 0.00000 -0.30218 0.30218 0.07381 -0.01412
|
|
147 3 H 1S 0.55084 0.00000 0.00000 0.00000 -0.17181
|
|
148 2S -1.37887 0.00000 0.00000 0.00000 0.21242
|
|
149 3S -2.31179 0.00000 0.00000 0.00000 2.50876
|
|
150 4S 0.74513 0.00000 0.00000 0.00000 0.76741
|
|
151 5S 0.15131 0.00000 0.00000 0.00000 -0.02197
|
|
152 6PX -0.05147 0.00000 0.05444 0.05444 -0.01187
|
|
153 6PY -0.05147 0.05444 0.00000 -0.05444 -0.01500
|
|
154 6PZ 0.05147 0.05444 0.05444 0.00000 0.01187
|
|
155 7PX -0.16729 0.00000 -0.00625 -0.00625 0.02975
|
|
156 7PY -0.16729 -0.00625 0.00000 0.00625 0.02120
|
|
157 7PZ 0.16729 -0.00625 -0.00625 0.00000 -0.02975
|
|
158 8PX -0.36814 0.00000 0.47781 0.47781 0.28499
|
|
159 8PY -0.36814 0.47781 0.00000 -0.47781 1.35496
|
|
160 8PZ 0.36814 0.47781 0.47781 0.00000 -0.28499
|
|
161 9PX 0.48654 0.00000 0.01893 0.01893 0.19884
|
|
162 9PY 0.48654 0.01893 0.00000 -0.01893 -0.00960
|
|
163 9PZ -0.48654 0.01893 0.01893 0.00000 -0.19884
|
|
164 10D 0 0.00000 -0.12264 -0.12264 0.00000 0.20749
|
|
165 10D+1 -0.28201 -0.23201 0.00000 0.23201 0.03181
|
|
166 10D-1 -0.28201 0.00000 -0.23201 -0.23201 0.13887
|
|
167 10D+2 0.00000 -0.07081 0.07081 0.14162 0.35939
|
|
168 10D-2 0.28201 -0.23201 -0.23201 0.00000 -0.13887
|
|
169 11D 0 0.00000 -0.08245 -0.08245 0.00000 -0.34192
|
|
170 11D+1 0.39804 0.34623 0.00000 -0.34623 0.04325
|
|
171 11D-1 0.39804 0.00000 0.34623 0.34623 -0.26664
|
|
172 11D+2 0.00000 -0.04760 0.04760 0.09520 -0.59223
|
|
173 11D-2 -0.39804 0.34623 0.34623 0.00000 0.26664
|
|
174 12D 0 0.00000 -0.04783 -0.04783 0.00000 0.06459
|
|
175 12D+1 -0.55967 0.10812 0.00000 -0.10812 -0.07627
|
|
176 12D-1 -0.55967 0.00000 0.10812 0.10812 -0.01568
|
|
177 12D+2 0.00000 -0.02762 0.02762 0.05523 0.11188
|
|
178 12D-2 0.55967 0.10812 0.10812 0.00000 0.01568
|
|
179 13F 0 -0.00273 0.19644 0.19644 0.00000 0.03114
|
|
180 13F+1 -0.00167 -0.01659 -0.09631 -0.14428 -0.11338
|
|
181 13F-1 -0.00167 -0.09631 -0.01659 0.14428 -0.00409
|
|
182 13F+2 0.00000 -0.03034 0.03034 -0.02098 0.16753
|
|
183 13F-2 0.10359 0.00000 0.00000 0.00000 0.16853
|
|
184 13F+3 0.00216 -0.01285 0.17388 0.13672 -0.12721
|
|
185 13F-3 -0.00216 -0.17388 0.01285 0.13672 -0.00528
|
|
186 14F 0 0.09035 -0.20339 -0.20339 0.00000 -0.00776
|
|
187 14F+1 0.05533 -0.03174 -0.01101 0.26011 0.12014
|
|
188 14F-1 0.05533 -0.01101 -0.03174 -0.26011 -0.06228
|
|
189 14F+2 0.00000 0.17147 -0.17147 -0.04015 -0.15798
|
|
190 14F-2 -0.26135 0.00000 0.00000 0.00000 -0.16926
|
|
191 14F+3 -0.07143 -0.02459 -0.26580 -0.05579 0.10287
|
|
192 14F-3 0.07143 0.26580 0.02459 -0.05579 -0.08041
|
|
193 15G 0 -0.10599 0.04545 0.04545 0.00000 -0.01952
|
|
194 15G+1 0.05209 -0.27506 0.06904 -0.29027 -0.06743
|
|
195 15G-1 0.05209 0.06904 -0.27506 0.29027 0.04245
|
|
196 15G+2 0.00000 -0.04065 0.04065 0.08129 0.21577
|
|
197 15G-2 0.14734 -0.02150 -0.02150 0.00000 0.15743
|
|
198 15G+3 0.13783 0.12695 -0.02610 0.08672 -0.17841
|
|
199 15G-3 -0.13783 0.02610 -0.12695 0.08672 -0.15226
|
|
200 15G+4 -0.08958 -0.05377 -0.05377 0.00000 0.14661
|
|
201 15G-4 0.00000 0.30218 -0.30218 0.07381 0.01412
|
|
202 4 H 1S 0.55084 0.00000 0.00000 0.00000 -0.17181
|
|
203 2S -1.37887 0.00000 0.00000 0.00000 0.21242
|
|
204 3S -2.31179 0.00000 0.00000 0.00000 2.50876
|
|
205 4S 0.74513 0.00000 0.00000 0.00000 0.76741
|
|
206 5S 0.15131 0.00000 0.00000 0.00000 -0.02197
|
|
207 6PX 0.05147 0.00000 -0.05444 0.05444 0.01187
|
|
208 6PY -0.05147 -0.05444 0.00000 0.05444 -0.01500
|
|
209 6PZ -0.05147 0.05444 -0.05444 0.00000 -0.01187
|
|
210 7PX 0.16729 0.00000 0.00625 -0.00625 -0.02975
|
|
211 7PY -0.16729 0.00625 0.00000 -0.00625 0.02120
|
|
212 7PZ -0.16729 -0.00625 0.00625 0.00000 0.02975
|
|
213 8PX 0.36814 0.00000 -0.47781 0.47781 -0.28499
|
|
214 8PY -0.36814 -0.47781 0.00000 0.47781 1.35496
|
|
215 8PZ -0.36814 0.47781 -0.47781 0.00000 0.28499
|
|
216 9PX -0.48654 0.00000 -0.01893 0.01893 -0.19884
|
|
217 9PY 0.48654 -0.01893 0.00000 0.01893 -0.00960
|
|
218 9PZ 0.48654 0.01893 -0.01893 0.00000 0.19884
|
|
219 10D 0 0.00000 0.12264 -0.12264 0.00000 0.20749
|
|
220 10D+1 -0.28201 0.23201 0.00000 -0.23201 0.03181
|
|
221 10D-1 0.28201 0.00000 0.23201 -0.23201 -0.13887
|
|
222 10D+2 0.00000 0.07081 0.07081 -0.14162 0.35939
|
|
223 10D-2 -0.28201 -0.23201 0.23201 0.00000 0.13887
|
|
224 11D 0 0.00000 0.08245 -0.08245 0.00000 -0.34192
|
|
225 11D+1 0.39804 -0.34623 0.00000 0.34623 0.04325
|
|
226 11D-1 -0.39804 0.00000 -0.34623 0.34623 0.26664
|
|
227 11D+2 0.00000 0.04760 0.04760 -0.09520 -0.59223
|
|
228 11D-2 0.39804 0.34623 -0.34623 0.00000 -0.26664
|
|
229 12D 0 0.00000 0.04783 -0.04783 0.00000 0.06459
|
|
230 12D+1 -0.55967 -0.10812 0.00000 0.10812 -0.07627
|
|
231 12D-1 0.55967 0.00000 -0.10812 0.10812 0.01568
|
|
232 12D+2 0.00000 0.02762 0.02762 -0.05523 0.11188
|
|
233 12D-2 -0.55967 0.10812 -0.10812 0.00000 -0.01568
|
|
234 13F 0 0.00273 0.19644 -0.19644 0.00000 -0.03114
|
|
235 13F+1 0.00167 -0.01659 0.09631 -0.14428 0.11338
|
|
236 13F-1 -0.00167 0.09631 -0.01659 -0.14428 -0.00409
|
|
237 13F+2 0.00000 -0.03034 -0.03034 -0.02098 -0.16753
|
|
238 13F-2 0.10359 0.00000 0.00000 0.00000 0.16853
|
|
239 13F+3 -0.00216 -0.01285 -0.17388 0.13672 0.12721
|
|
240 13F-3 -0.00216 0.17388 0.01285 -0.13672 -0.00528
|
|
241 14F 0 -0.09035 -0.20339 0.20339 0.00000 0.00776
|
|
242 14F+1 -0.05533 -0.03174 0.01101 0.26011 -0.12014
|
|
243 14F-1 0.05533 0.01101 -0.03174 0.26011 -0.06228
|
|
244 14F+2 0.00000 0.17147 0.17147 -0.04015 0.15798
|
|
245 14F-2 -0.26135 0.00000 0.00000 0.00000 -0.16926
|
|
246 14F+3 0.07143 -0.02459 0.26580 -0.05579 -0.10287
|
|
247 14F-3 0.07143 -0.26580 0.02459 0.05579 -0.08041
|
|
248 15G 0 -0.10599 -0.04545 0.04545 0.00000 -0.01952
|
|
249 15G+1 0.05209 0.27506 0.06904 0.29027 -0.06743
|
|
250 15G-1 -0.05209 0.06904 0.27506 0.29027 -0.04245
|
|
251 15G+2 0.00000 0.04065 0.04065 -0.08129 0.21577
|
|
252 15G-2 -0.14734 -0.02150 0.02150 0.00000 -0.15743
|
|
253 15G+3 0.13783 -0.12695 -0.02610 -0.08672 -0.17841
|
|
254 15G-3 0.13783 0.02610 0.12695 0.08672 0.15226
|
|
255 15G+4 -0.08958 0.05377 -0.05377 0.00000 0.14661
|
|
256 15G-4 0.00000 0.30218 0.30218 0.07381 -0.01412
|
|
257 5 H 1S 0.55084 0.00000 0.00000 0.00000 0.17181
|
|
258 2S -1.37887 0.00000 0.00000 0.00000 -0.21242
|
|
259 3S -2.31179 0.00000 0.00000 0.00000 -2.50876
|
|
260 4S 0.74513 0.00000 0.00000 0.00000 -0.76741
|
|
261 5S 0.15131 0.00000 0.00000 0.00000 0.02197
|
|
262 6PX -0.05147 0.00000 -0.05444 -0.05444 0.01187
|
|
263 6PY 0.05147 -0.05444 0.00000 -0.05444 -0.01500
|
|
264 6PZ -0.05147 -0.05444 0.05444 0.00000 0.01187
|
|
265 7PX -0.16729 0.00000 0.00625 0.00625 -0.02975
|
|
266 7PY 0.16729 0.00625 0.00000 0.00625 0.02120
|
|
267 7PZ -0.16729 0.00625 -0.00625 0.00000 -0.02975
|
|
268 8PX -0.36814 0.00000 -0.47781 -0.47781 -0.28499
|
|
269 8PY 0.36814 -0.47781 0.00000 -0.47781 1.35496
|
|
270 8PZ -0.36814 -0.47781 0.47781 0.00000 -0.28499
|
|
271 9PX 0.48654 0.00000 -0.01893 -0.01893 -0.19884
|
|
272 9PY -0.48654 -0.01893 0.00000 -0.01893 -0.00960
|
|
273 9PZ 0.48654 -0.01893 0.01893 0.00000 -0.19884
|
|
274 10D 0 0.00000 -0.12264 0.12264 0.00000 -0.20749
|
|
275 10D+1 0.28201 0.23201 0.00000 0.23201 0.03181
|
|
276 10D-1 -0.28201 0.00000 0.23201 0.23201 -0.13887
|
|
277 10D+2 0.00000 -0.07081 -0.07081 -0.14162 -0.35939
|
|
278 10D-2 -0.28201 0.23201 -0.23201 0.00000 -0.13887
|
|
279 11D 0 0.00000 -0.08245 0.08245 0.00000 0.34192
|
|
280 11D+1 -0.39804 -0.34623 0.00000 -0.34623 0.04325
|
|
281 11D-1 0.39804 0.00000 -0.34623 -0.34623 0.26664
|
|
282 11D+2 0.00000 -0.04760 -0.04760 -0.09520 0.59223
|
|
283 11D-2 0.39804 -0.34623 0.34623 0.00000 0.26664
|
|
284 12D 0 0.00000 -0.04783 0.04783 0.00000 -0.06459
|
|
285 12D+1 0.55967 -0.10812 0.00000 -0.10812 -0.07627
|
|
286 12D-1 -0.55967 0.00000 -0.10812 -0.10812 0.01568
|
|
287 12D+2 0.00000 -0.02762 -0.02762 -0.05523 -0.11188
|
|
288 12D-2 -0.55967 -0.10812 0.10812 0.00000 0.01568
|
|
289 13F 0 0.00273 -0.19644 0.19644 0.00000 0.03114
|
|
290 13F+1 -0.00167 -0.01659 0.09631 0.14428 0.11338
|
|
291 13F-1 0.00167 0.09631 -0.01659 0.14428 -0.00409
|
|
292 13F+2 0.00000 0.03034 0.03034 -0.02098 0.16753
|
|
293 13F-2 0.10359 0.00000 0.00000 0.00000 -0.16853
|
|
294 13F+3 0.00216 -0.01285 -0.17388 -0.13672 0.12721
|
|
295 13F-3 0.00216 0.17388 0.01285 0.13672 -0.00528
|
|
296 14F 0 -0.09035 0.20339 -0.20339 0.00000 -0.00776
|
|
297 14F+1 0.05533 -0.03174 0.01101 -0.26011 -0.12014
|
|
298 14F-1 -0.05533 0.01101 -0.03174 -0.26011 -0.06228
|
|
299 14F+2 0.00000 -0.17147 -0.17147 -0.04015 -0.15798
|
|
300 14F-2 -0.26135 0.00000 0.00000 0.00000 0.16926
|
|
301 14F+3 -0.07143 -0.02459 0.26580 0.05579 -0.10287
|
|
302 14F-3 -0.07143 -0.26580 0.02459 -0.05579 -0.08041
|
|
303 15G 0 -0.10599 0.04545 -0.04545 0.00000 0.01952
|
|
304 15G+1 -0.05209 0.27506 0.06904 -0.29027 -0.06743
|
|
305 15G-1 0.05209 0.06904 0.27506 -0.29027 -0.04245
|
|
306 15G+2 0.00000 -0.04065 -0.04065 -0.08129 -0.21577
|
|
307 15G-2 -0.14734 0.02150 -0.02150 0.00000 0.15743
|
|
308 15G+3 -0.13783 -0.12695 -0.02610 0.08672 -0.17841
|
|
309 15G-3 -0.13783 0.02610 0.12695 -0.08672 0.15226
|
|
310 15G+4 -0.08958 -0.05377 0.05377 0.00000 -0.14661
|
|
311 15G-4 0.00000 -0.30218 -0.30218 0.07381 0.01412
|
|
261 262 263 264 265
|
|
(T2)--V (T2)--V (T1)--V (T1)--V (T1)--V
|
|
Eigenvalues -- 14.57177 14.57177 14.78492 14.78492 14.78492
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 -0.10064 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ -0.10064 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.31985 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.31985 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 2.35419 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 2.35419 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 2.20654 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 2.20654 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.02494 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.02494 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 0.00636 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00636 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 -0.40054 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 -0.40054 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 3.84742 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 3.84742 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 0.70576 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.70576 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.45043 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 -0.27583 -0.73982 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 -0.73982 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 -0.93581
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.35609 -0.57307 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.57307 0.00000
|
|
49 17F 0 -0.69923 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.42819 2.03085 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 2.03085 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 2.56885
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 -0.55279 1.57309 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 -1.57309 0.00000
|
|
56 18F 0 -0.98386 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.60249 1.41871 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 1.41871 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 1.79455
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 -0.77781 1.09893 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 -1.09893 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 -0.10615 0.00000
|
|
65 19G-1 0.00000 -0.01611 -0.10615 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.04556 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.04012 0.00000
|
|
69 19G-3 0.00000 0.04262 -0.04012 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 -0.11348
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 1.17212 0.00000
|
|
74 20G-1 0.00000 0.21205 1.17212 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 -0.59978 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 -0.44302 0.00000
|
|
78 20G-3 0.00000 -0.56104 0.44302 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 1.25305
|
|
81 21H 0 0.14564 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 -0.05475 0.07738 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.07738 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 -0.11698
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 -0.25010 -0.03582 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.03582 0.00000
|
|
88 21H+4 -0.21867 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 0.05895 -0.08009 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 -0.08009 0.00000
|
|
92 2 H 1S 0.17181 0.17181 0.00000 0.00000 0.00000
|
|
93 2S -0.21242 -0.21242 0.00000 0.00000 0.00000
|
|
94 3S -2.50876 -2.50876 0.00000 0.00000 0.00000
|
|
95 4S -0.76741 -0.76741 0.00000 0.00000 0.00000
|
|
96 5S 0.02197 0.02197 0.00000 0.00000 0.00000
|
|
97 6PX -0.01187 -0.01500 0.00000 0.08152 -0.08152
|
|
98 6PY -0.01187 -0.01187 0.08152 0.00000 0.08152
|
|
99 6PZ -0.01500 -0.01187 -0.08152 -0.08152 0.00000
|
|
100 7PX 0.02975 0.02120 0.00000 -0.07889 0.07889
|
|
101 7PY 0.02975 0.02975 -0.07889 0.00000 -0.07889
|
|
102 7PZ 0.02120 0.02975 0.07889 0.07889 0.00000
|
|
103 8PX 0.28499 1.35496 0.00000 1.28320 -1.28320
|
|
104 8PY 0.28499 0.28499 1.28320 0.00000 1.28320
|
|
105 8PZ 1.35496 0.28499 -1.28320 -1.28320 0.00000
|
|
106 9PX 0.19884 -0.00960 0.00000 0.03193 -0.03193
|
|
107 9PY 0.19884 0.19884 0.03193 0.00000 0.03193
|
|
108 9PZ -0.00960 0.19884 -0.03193 -0.03193 0.00000
|
|
109 10D 0 0.41498 -0.20749 -0.29737 -0.29737 0.00000
|
|
110 10D+1 0.13887 0.13887 -0.31901 0.00000 -0.31901
|
|
111 10D-1 0.13887 0.03181 0.00000 -0.31901 0.31901
|
|
112 10D+2 0.00000 0.35939 -0.17168 0.17168 -0.34337
|
|
113 10D-2 0.03181 0.13887 0.31901 0.31901 0.00000
|
|
114 11D 0 -0.68385 0.34192 0.69336 0.69336 0.00000
|
|
115 11D+1 -0.26664 -0.26664 0.67089 0.00000 0.67089
|
|
116 11D-1 -0.26664 0.04325 0.00000 0.67089 -0.67089
|
|
117 11D+2 0.00000 -0.59223 0.40031 -0.40031 0.80062
|
|
118 11D-2 0.04325 -0.26664 -0.67089 -0.67089 0.00000
|
|
119 12D 0 0.12919 -0.06459 0.22132 0.22132 0.00000
|
|
120 12D+1 -0.01568 -0.01568 -0.19972 0.00000 -0.19972
|
|
121 12D-1 -0.01568 -0.07627 0.00000 -0.19972 0.19972
|
|
122 12D+2 0.00000 0.11188 0.12778 -0.12778 0.25556
|
|
123 12D-2 -0.07627 -0.01568 0.19972 0.19972 0.00000
|
|
124 13F 0 0.00668 -0.03114 0.07258 0.07258 0.00000
|
|
125 13F+1 0.15151 -0.00409 -0.19355 -0.09224 -0.18113
|
|
126 13F-1 0.15151 -0.11338 -0.09224 -0.19355 0.18113
|
|
127 13F+2 0.00000 0.16753 -0.17289 0.17289 -0.24482
|
|
128 13F-2 -0.16853 -0.16853 0.00000 0.00000 0.00000
|
|
129 13F+3 0.07797 0.00528 -0.14992 -0.16325 -0.04850
|
|
130 13F-3 -0.07797 0.12721 0.16325 0.14992 -0.04850
|
|
131 14F 0 0.10171 0.00776 -0.14627 -0.14627 0.00000
|
|
132 14F+1 -0.12964 -0.06228 0.04185 -0.02721 0.15193
|
|
133 14F-1 -0.12964 0.12014 -0.02721 0.04185 -0.15193
|
|
134 14F+2 0.00000 -0.15798 0.07888 -0.07888 0.05294
|
|
135 14F-2 0.16926 0.16926 0.00000 0.00000 0.00000
|
|
136 14F+3 -0.09061 0.08041 0.03242 0.16394 -0.06733
|
|
137 14F-3 0.09061 -0.10287 -0.16394 -0.03242 -0.06733
|
|
138 15G 0 -0.22172 0.01952 0.12665 0.12665 0.00000
|
|
139 15G+1 0.06887 0.04245 -0.04941 -0.11712 -0.02840
|
|
140 15G-1 0.06887 -0.06743 -0.11712 -0.04941 0.02840
|
|
141 15G+2 0.00000 0.21577 -0.11328 0.11328 -0.22656
|
|
142 15G-2 0.19073 -0.15743 -0.11003 -0.11003 0.00000
|
|
143 15G+3 0.14227 0.15226 -0.09895 0.04427 -0.10690
|
|
144 15G-3 -0.14227 0.17841 -0.04427 0.09895 -0.10690
|
|
145 15G+4 0.13883 -0.14661 -0.14985 -0.14985 0.00000
|
|
146 15G-4 0.00000 0.01412 -0.01123 0.01123 -0.12521
|
|
147 3 H 1S 0.17181 -0.17181 0.00000 0.00000 0.00000
|
|
148 2S -0.21242 0.21242 0.00000 0.00000 0.00000
|
|
149 3S -2.50876 2.50876 0.00000 0.00000 0.00000
|
|
150 4S -0.76741 0.76741 0.00000 0.00000 0.00000
|
|
151 5S 0.02197 -0.02197 0.00000 0.00000 0.00000
|
|
152 6PX 0.01187 -0.01500 0.00000 0.08152 0.08152
|
|
153 6PY 0.01187 -0.01187 0.08152 0.00000 -0.08152
|
|
154 6PZ -0.01500 0.01187 0.08152 0.08152 0.00000
|
|
155 7PX -0.02975 0.02120 0.00000 -0.07889 -0.07889
|
|
156 7PY -0.02975 0.02975 -0.07889 0.00000 0.07889
|
|
157 7PZ 0.02120 -0.02975 -0.07889 -0.07889 0.00000
|
|
158 8PX -0.28499 1.35496 0.00000 1.28320 1.28320
|
|
159 8PY -0.28499 0.28499 1.28320 0.00000 -1.28320
|
|
160 8PZ 1.35496 -0.28499 1.28320 1.28320 0.00000
|
|
161 9PX -0.19884 -0.00960 0.00000 0.03193 0.03193
|
|
162 9PY -0.19884 0.19884 0.03193 0.00000 -0.03193
|
|
163 9PZ -0.00960 -0.19884 0.03193 0.03193 0.00000
|
|
164 10D 0 0.41498 0.20749 0.29737 0.29737 0.00000
|
|
165 10D+1 -0.13887 0.13887 -0.31901 0.00000 0.31901
|
|
166 10D-1 -0.13887 0.03181 0.00000 -0.31901 -0.31901
|
|
167 10D+2 0.00000 -0.35939 0.17168 -0.17168 -0.34337
|
|
168 10D-2 0.03181 -0.13887 -0.31901 -0.31901 0.00000
|
|
169 11D 0 -0.68385 -0.34192 -0.69336 -0.69336 0.00000
|
|
170 11D+1 0.26664 -0.26664 0.67089 0.00000 -0.67089
|
|
171 11D-1 0.26664 0.04325 0.00000 0.67089 0.67089
|
|
172 11D+2 0.00000 0.59223 -0.40031 0.40031 0.80062
|
|
173 11D-2 0.04325 0.26664 0.67089 0.67089 0.00000
|
|
174 12D 0 0.12919 0.06459 -0.22132 -0.22132 0.00000
|
|
175 12D+1 0.01568 -0.01568 -0.19972 0.00000 0.19972
|
|
176 12D-1 0.01568 -0.07627 0.00000 -0.19972 -0.19972
|
|
177 12D+2 0.00000 -0.11188 -0.12778 0.12778 0.25556
|
|
178 12D-2 -0.07627 0.01568 -0.19972 -0.19972 0.00000
|
|
179 13F 0 0.00668 0.03114 -0.07258 -0.07258 0.00000
|
|
180 13F+1 -0.15151 -0.00409 -0.19355 -0.09224 0.18113
|
|
181 13F-1 -0.15151 -0.11338 -0.09224 -0.19355 -0.18113
|
|
182 13F+2 0.00000 -0.16753 0.17289 -0.17289 -0.24482
|
|
183 13F-2 -0.16853 0.16853 0.00000 0.00000 0.00000
|
|
184 13F+3 -0.07797 0.00528 -0.14992 -0.16325 0.04850
|
|
185 13F-3 0.07797 0.12721 0.16325 0.14992 0.04850
|
|
186 14F 0 0.10171 -0.00776 0.14627 0.14627 0.00000
|
|
187 14F+1 0.12964 -0.06228 0.04185 -0.02721 -0.15193
|
|
188 14F-1 0.12964 0.12014 -0.02721 0.04185 0.15193
|
|
189 14F+2 0.00000 0.15798 -0.07888 0.07888 0.05294
|
|
190 14F-2 0.16926 -0.16926 0.00000 0.00000 0.00000
|
|
191 14F+3 0.09061 0.08041 0.03242 0.16394 0.06733
|
|
192 14F-3 -0.09061 -0.10287 -0.16394 -0.03242 0.06733
|
|
193 15G 0 -0.22172 -0.01952 -0.12665 -0.12665 0.00000
|
|
194 15G+1 -0.06887 0.04245 -0.04941 -0.11712 0.02840
|
|
195 15G-1 -0.06887 -0.06743 -0.11712 -0.04941 -0.02840
|
|
196 15G+2 0.00000 -0.21577 0.11328 -0.11328 -0.22656
|
|
197 15G-2 0.19073 0.15743 0.11003 0.11003 0.00000
|
|
198 15G+3 -0.14227 0.15226 -0.09895 0.04427 0.10690
|
|
199 15G-3 0.14227 0.17841 -0.04427 0.09895 0.10690
|
|
200 15G+4 0.13883 0.14661 0.14985 0.14985 0.00000
|
|
201 15G-4 0.00000 -0.01412 0.01123 -0.01123 -0.12521
|
|
202 4 H 1S -0.17181 0.17181 0.00000 0.00000 0.00000
|
|
203 2S 0.21242 -0.21242 0.00000 0.00000 0.00000
|
|
204 3S 2.50876 -2.50876 0.00000 0.00000 0.00000
|
|
205 4S 0.76741 -0.76741 0.00000 0.00000 0.00000
|
|
206 5S -0.02197 0.02197 0.00000 0.00000 0.00000
|
|
207 6PX 0.01187 -0.01500 0.00000 -0.08152 0.08152
|
|
208 6PY -0.01187 0.01187 -0.08152 0.00000 0.08152
|
|
209 6PZ -0.01500 0.01187 0.08152 -0.08152 0.00000
|
|
210 7PX -0.02975 0.02120 0.00000 0.07889 -0.07889
|
|
211 7PY 0.02975 -0.02975 0.07889 0.00000 -0.07889
|
|
212 7PZ 0.02120 -0.02975 -0.07889 0.07889 0.00000
|
|
213 8PX -0.28499 1.35496 0.00000 -1.28320 1.28320
|
|
214 8PY 0.28499 -0.28499 -1.28320 0.00000 1.28320
|
|
215 8PZ 1.35496 -0.28499 1.28320 -1.28320 0.00000
|
|
216 9PX -0.19884 -0.00960 0.00000 -0.03193 0.03193
|
|
217 9PY 0.19884 -0.19884 -0.03193 0.00000 0.03193
|
|
218 9PZ -0.00960 -0.19884 0.03193 -0.03193 0.00000
|
|
219 10D 0 -0.41498 -0.20749 -0.29737 0.29737 0.00000
|
|
220 10D+1 0.13887 -0.13887 0.31901 0.00000 -0.31901
|
|
221 10D-1 -0.13887 0.03181 0.00000 0.31901 -0.31901
|
|
222 10D+2 0.00000 0.35939 -0.17168 -0.17168 0.34337
|
|
223 10D-2 0.03181 -0.13887 -0.31901 0.31901 0.00000
|
|
224 11D 0 0.68385 0.34192 0.69336 -0.69336 0.00000
|
|
225 11D+1 -0.26664 0.26664 -0.67089 0.00000 0.67089
|
|
226 11D-1 0.26664 0.04325 0.00000 -0.67089 0.67089
|
|
227 11D+2 0.00000 -0.59223 0.40031 0.40031 -0.80062
|
|
228 11D-2 0.04325 0.26664 0.67089 -0.67089 0.00000
|
|
229 12D 0 -0.12919 -0.06459 0.22132 -0.22132 0.00000
|
|
230 12D+1 -0.01568 0.01568 0.19972 0.00000 -0.19972
|
|
231 12D-1 0.01568 -0.07627 0.00000 0.19972 -0.19972
|
|
232 12D+2 0.00000 0.11188 0.12778 0.12778 -0.25556
|
|
233 12D-2 -0.07627 0.01568 -0.19972 0.19972 0.00000
|
|
234 13F 0 0.00668 0.03114 -0.07258 0.07258 0.00000
|
|
235 13F+1 -0.15151 -0.00409 -0.19355 0.09224 0.18113
|
|
236 13F-1 0.15151 0.11338 0.09224 -0.19355 0.18113
|
|
237 13F+2 0.00000 -0.16753 0.17289 0.17289 -0.24482
|
|
238 13F-2 0.16853 -0.16853 0.00000 0.00000 0.00000
|
|
239 13F+3 -0.07797 0.00528 -0.14992 0.16325 0.04850
|
|
240 13F-3 -0.07797 -0.12721 -0.16325 0.14992 -0.04850
|
|
241 14F 0 0.10171 -0.00776 0.14627 -0.14627 0.00000
|
|
242 14F+1 0.12964 -0.06228 0.04185 0.02721 -0.15193
|
|
243 14F-1 -0.12964 -0.12014 0.02721 0.04185 -0.15193
|
|
244 14F+2 0.00000 0.15798 -0.07888 -0.07888 0.05294
|
|
245 14F-2 -0.16926 0.16926 0.00000 0.00000 0.00000
|
|
246 14F+3 0.09061 0.08041 0.03242 -0.16394 0.06733
|
|
247 14F-3 0.09061 0.10287 0.16394 -0.03242 -0.06733
|
|
248 15G 0 0.22172 0.01952 0.12665 -0.12665 0.00000
|
|
249 15G+1 0.06887 -0.04245 0.04941 -0.11712 -0.02840
|
|
250 15G-1 -0.06887 -0.06743 -0.11712 0.04941 -0.02840
|
|
251 15G+2 0.00000 0.21577 -0.11328 -0.11328 0.22656
|
|
252 15G-2 0.19073 0.15743 0.11003 -0.11003 0.00000
|
|
253 15G+3 0.14227 -0.15226 0.09895 0.04427 -0.10690
|
|
254 15G-3 0.14227 0.17841 -0.04427 -0.09895 0.10690
|
|
255 15G+4 -0.13883 -0.14661 -0.14985 0.14985 0.00000
|
|
256 15G-4 0.00000 -0.01412 0.01123 0.01123 -0.12521
|
|
257 5 H 1S -0.17181 -0.17181 0.00000 0.00000 0.00000
|
|
258 2S 0.21242 0.21242 0.00000 0.00000 0.00000
|
|
259 3S 2.50876 2.50876 0.00000 0.00000 0.00000
|
|
260 4S 0.76741 0.76741 0.00000 0.00000 0.00000
|
|
261 5S -0.02197 -0.02197 0.00000 0.00000 0.00000
|
|
262 6PX -0.01187 -0.01500 0.00000 -0.08152 -0.08152
|
|
263 6PY 0.01187 0.01187 -0.08152 0.00000 -0.08152
|
|
264 6PZ -0.01500 -0.01187 -0.08152 0.08152 0.00000
|
|
265 7PX 0.02975 0.02120 0.00000 0.07889 0.07889
|
|
266 7PY -0.02975 -0.02975 0.07889 0.00000 0.07889
|
|
267 7PZ 0.02120 0.02975 0.07889 -0.07889 0.00000
|
|
268 8PX 0.28499 1.35496 0.00000 -1.28320 -1.28320
|
|
269 8PY -0.28499 -0.28499 -1.28320 0.00000 -1.28320
|
|
270 8PZ 1.35496 0.28499 -1.28320 1.28320 0.00000
|
|
271 9PX 0.19884 -0.00960 0.00000 -0.03193 -0.03193
|
|
272 9PY -0.19884 -0.19884 -0.03193 0.00000 -0.03193
|
|
273 9PZ -0.00960 0.19884 -0.03193 0.03193 0.00000
|
|
274 10D 0 -0.41498 0.20749 0.29737 -0.29737 0.00000
|
|
275 10D+1 -0.13887 -0.13887 0.31901 0.00000 0.31901
|
|
276 10D-1 0.13887 0.03181 0.00000 0.31901 0.31901
|
|
277 10D+2 0.00000 -0.35939 0.17168 0.17168 0.34337
|
|
278 10D-2 0.03181 0.13887 0.31901 -0.31901 0.00000
|
|
279 11D 0 0.68385 -0.34192 -0.69336 0.69336 0.00000
|
|
280 11D+1 0.26664 0.26664 -0.67089 0.00000 -0.67089
|
|
281 11D-1 -0.26664 0.04325 0.00000 -0.67089 -0.67089
|
|
282 11D+2 0.00000 0.59223 -0.40031 -0.40031 -0.80062
|
|
283 11D-2 0.04325 -0.26664 -0.67089 0.67089 0.00000
|
|
284 12D 0 -0.12919 0.06459 -0.22132 0.22132 0.00000
|
|
285 12D+1 0.01568 0.01568 0.19972 0.00000 0.19972
|
|
286 12D-1 -0.01568 -0.07627 0.00000 0.19972 0.19972
|
|
287 12D+2 0.00000 -0.11188 -0.12778 -0.12778 -0.25556
|
|
288 12D-2 -0.07627 -0.01568 0.19972 -0.19972 0.00000
|
|
289 13F 0 0.00668 -0.03114 0.07258 -0.07258 0.00000
|
|
290 13F+1 0.15151 -0.00409 -0.19355 0.09224 -0.18113
|
|
291 13F-1 -0.15151 0.11338 0.09224 -0.19355 -0.18113
|
|
292 13F+2 0.00000 0.16753 -0.17289 -0.17289 -0.24482
|
|
293 13F-2 0.16853 0.16853 0.00000 0.00000 0.00000
|
|
294 13F+3 0.07797 0.00528 -0.14992 0.16325 -0.04850
|
|
295 13F-3 0.07797 -0.12721 -0.16325 0.14992 0.04850
|
|
296 14F 0 0.10171 0.00776 -0.14627 0.14627 0.00000
|
|
297 14F+1 -0.12964 -0.06228 0.04185 0.02721 0.15193
|
|
298 14F-1 0.12964 -0.12014 0.02721 0.04185 0.15193
|
|
299 14F+2 0.00000 -0.15798 0.07888 0.07888 0.05294
|
|
300 14F-2 -0.16926 -0.16926 0.00000 0.00000 0.00000
|
|
301 14F+3 -0.09061 0.08041 0.03242 -0.16394 -0.06733
|
|
302 14F-3 -0.09061 0.10287 0.16394 -0.03242 0.06733
|
|
303 15G 0 0.22172 -0.01952 -0.12665 0.12665 0.00000
|
|
304 15G+1 -0.06887 -0.04245 0.04941 -0.11712 0.02840
|
|
305 15G-1 0.06887 -0.06743 -0.11712 0.04941 0.02840
|
|
306 15G+2 0.00000 -0.21577 0.11328 0.11328 0.22656
|
|
307 15G-2 0.19073 -0.15743 -0.11003 0.11003 0.00000
|
|
308 15G+3 -0.14227 -0.15226 0.09895 0.04427 0.10690
|
|
309 15G-3 -0.14227 0.17841 -0.04427 -0.09895 -0.10690
|
|
310 15G+4 -0.13883 0.14661 0.14985 -0.14985 0.00000
|
|
311 15G-4 0.00000 0.01412 -0.01123 -0.01123 -0.12521
|
|
266 267 268 269 270
|
|
(T2)--V (T2)--V (T2)--V (E)--V (E)--V
|
|
Eigenvalues -- 14.88528 14.88528 14.88528 15.10171 15.10171
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 -0.03155 0.00000 0.00000
|
|
8 7PY 0.00000 -0.03155 0.00000 0.00000 0.00000
|
|
9 7PZ -0.03155 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 -1.01153 0.00000 0.00000
|
|
11 8PY 0.00000 -1.01153 0.00000 0.00000 0.00000
|
|
12 8PZ -1.01153 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 4.96071 0.00000 0.00000
|
|
14 9PY 0.00000 4.96071 0.00000 0.00000 0.00000
|
|
15 9PZ 4.96071 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 2.92545 0.00000 0.00000
|
|
17 10PY 0.00000 2.92545 0.00000 0.00000 0.00000
|
|
18 10PZ 2.92545 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 -0.03796 0.00000 0.00000
|
|
20 11PY 0.00000 -0.03796 0.00000 0.00000 0.00000
|
|
21 11PZ -0.03796 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 -0.37649 -0.12618
|
|
23 12D+1 0.00000 -0.23050 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 -0.23050 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.12618 -0.37649
|
|
26 12D-2 -0.23050 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.06265 0.02100
|
|
28 13D+1 0.00000 0.46094 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.46094 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 -0.02100 0.06265
|
|
31 13D-2 0.46094 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 1.33400 0.44709
|
|
33 14D+1 0.00000 1.60373 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 1.60373 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 -0.44709 1.33400
|
|
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282 11D+2 0.00000 -0.02949 -0.02949 0.06974 -0.20808
|
|
283 11D-2 -0.36149 0.07615 -0.07615 0.11023 0.03694
|
|
284 12D 0 0.17941 0.08971 -0.08971 0.05471 0.01834
|
|
285 12D+1 -0.12830 -0.35559 -0.12830 0.03458 0.17041
|
|
286 12D-1 0.12830 -0.12830 -0.35559 -0.13029 0.11516
|
|
287 12D+2 0.00000 0.15538 0.15538 -0.01834 0.05471
|
|
288 12D-2 -0.35559 -0.12830 0.12830 0.16487 0.05526
|
|
289 13F 0 -0.35192 -0.08863 0.08863 0.13718 0.04598
|
|
290 13F+1 -0.17460 -0.06606 0.21551 0.21597 0.11057
|
|
291 13F-1 0.17460 0.21551 -0.06606 -0.23899 -0.04190
|
|
292 13F+2 0.00000 -0.15220 -0.15220 -0.09079 0.27091
|
|
293 13F-2 -0.18685 0.18685 -0.18685 0.00000 0.00000
|
|
294 13F+3 -0.02314 -0.16327 -0.27822 0.03017 0.20685
|
|
295 13F-3 -0.02314 0.27822 0.16327 0.14872 -0.14689
|
|
296 14F 0 0.45955 0.07292 -0.07292 -0.22068 -0.07396
|
|
297 14F+1 0.04925 -0.04006 -0.28141 -0.14090 0.05580
|
|
298 14F-1 -0.04925 -0.28141 -0.04006 0.07882 0.12944
|
|
299 14F+2 0.00000 0.00581 0.00581 0.02070 -0.06177
|
|
300 14F-2 0.21651 -0.21651 0.21651 0.00000 0.00000
|
|
301 14F+3 -0.05409 0.06120 0.36331 0.11145 -0.15175
|
|
302 14F-3 -0.05409 -0.36331 -0.06120 -0.00250 0.18826
|
|
303 15G 0 0.24737 -0.16154 0.16154 -0.10387 -0.03481
|
|
304 15G+1 0.15421 -0.03554 -0.07990 -0.09720 -0.01041
|
|
305 15G-1 -0.15421 -0.07990 -0.03554 0.08384 0.05027
|
|
306 15G+2 0.00000 -0.07677 -0.07677 -0.05393 0.16091
|
|
307 15G-2 0.10053 -0.10510 0.10510 0.07920 0.02654
|
|
308 15G+3 0.05407 -0.09404 0.14256 0.01898 -0.08358
|
|
309 15G-3 0.05407 -0.14256 0.09404 -0.03522 0.07813
|
|
310 15G+4 0.09300 -0.19456 0.19456 0.12290 0.04119
|
|
311 15G-4 0.00000 -0.12514 -0.12514 -0.03166 0.09446
|
|
271 272 273 274 275
|
|
(A1)--V (T2)--V (T2)--V (T2)--V (A1)--V
|
|
Eigenvalues -- 15.53930 15.63466 15.63466 15.63466 15.67923
|
|
1 1 C 1S 0.05504 0.00000 0.00000 0.00000 -0.01936
|
|
2 2S -0.45081 0.00000 0.00000 0.00000 -0.15869
|
|
3 3S -1.83625 0.00000 0.00000 0.00000 -1.93763
|
|
4 4S -5.07030 0.00000 0.00000 0.00000 8.79531
|
|
5 5S 24.40977 0.00000 0.00000 0.00000 -2.11431
|
|
6 6S 2.26218 0.00000 0.00000 0.00000 1.79454
|
|
7 7PX 0.00000 0.00000 0.00000 0.16104 0.00000
|
|
8 7PY 0.00000 0.00000 0.16104 0.00000 0.00000
|
|
9 7PZ 0.00000 0.16104 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 -3.13567 0.00000
|
|
11 8PY 0.00000 0.00000 -3.13567 0.00000 0.00000
|
|
12 8PZ 0.00000 -3.13567 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 24.33261 0.00000
|
|
14 9PY 0.00000 0.00000 24.33261 0.00000 0.00000
|
|
15 9PZ 0.00000 24.33261 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 8.20107 0.00000
|
|
17 10PY 0.00000 0.00000 8.20107 0.00000 0.00000
|
|
18 10PZ 0.00000 8.20107 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.22859 0.00000
|
|
20 11PY 0.00000 0.00000 0.22859 0.00000 0.00000
|
|
21 11PZ 0.00000 0.22859 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 -0.28520 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 -0.28520 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 -0.28520 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 0.34009 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.34009 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.34009 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 11.10847 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 11.10847 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 11.10847 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 2.85154 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 2.85154 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 2.85154 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.52823 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 -0.32347 0.00000
|
|
44 16F-1 0.00000 0.00000 -0.32347 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.35031 0.00000 0.00000 0.00000 0.17123
|
|
47 16F+3 0.00000 0.00000 0.00000 0.41760 0.00000
|
|
48 16F-3 0.00000 0.00000 -0.41760 0.00000 0.00000
|
|
49 17F 0 0.00000 -2.45447 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 1.50305 0.00000
|
|
51 17F-1 0.00000 0.00000 1.50305 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.78949 0.00000 0.00000 0.00000 0.98033
|
|
54 17F+3 0.00000 0.00000 0.00000 -1.94043 0.00000
|
|
55 17F-3 0.00000 0.00000 1.94043 0.00000 0.00000
|
|
56 18F 0 0.00000 -1.85907 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 1.13845 0.00000
|
|
58 18F-1 0.00000 0.00000 1.13845 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 1.81861 0.00000 0.00000 0.00000 -0.60360
|
|
61 18F+3 0.00000 0.00000 0.00000 -1.46973 0.00000
|
|
62 18F-3 0.00000 0.00000 1.46973 0.00000 0.00000
|
|
63 19G 0 -0.40663 0.00000 0.00000 0.00000 -0.21878
|
|
64 19G+1 0.00000 0.00000 0.02841 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.02841 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 -0.08035 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.07516 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 -0.07516 0.00000
|
|
70 19G+4 -0.34366 0.00000 0.00000 0.00000 -0.18490
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.46349 0.00000 0.00000 0.00000 -0.58866
|
|
73 20G+1 0.00000 0.00000 -0.47251 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 -0.47251 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 1.33647 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 -1.25015 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 1.25015 0.00000
|
|
79 20G+4 0.39172 0.00000 0.00000 0.00000 -0.49750
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 -0.01984 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.26325 0.00000
|
|
83 21H-1 0.00000 0.00000 0.26325 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 0.38930 0.00000
|
|
87 21H-3 0.00000 0.00000 -0.38930 0.00000 0.00000
|
|
88 21H+4 0.00000 0.47634 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 0.08023 0.00000
|
|
91 21H-5 0.00000 0.00000 0.08023 0.00000 0.00000
|
|
92 2 H 1S 0.00949 0.39596 0.39596 0.39596 0.51241
|
|
93 2S 0.70483 0.00958 0.00958 0.00958 -1.21221
|
|
94 3S -5.86102 -13.04053 -13.04053 -13.04053 1.03580
|
|
95 4S -2.29892 -4.54201 -4.54201 -4.54201 -1.28989
|
|
96 5S 0.00454 0.00909 0.00909 0.00909 -0.01552
|
|
97 6PX 0.16117 -0.02836 -0.02836 0.10635 0.23576
|
|
98 6PY 0.16117 -0.02836 0.10635 -0.02836 0.23576
|
|
99 6PZ 0.16117 0.10635 -0.02836 -0.02836 0.23576
|
|
100 7PX -0.18240 -0.16895 -0.16895 -0.24691 -0.10892
|
|
101 7PY -0.18240 -0.16895 -0.24691 -0.16895 -0.10892
|
|
102 7PZ -0.18240 -0.24691 -0.16895 -0.16895 -0.10892
|
|
103 8PX 1.28787 4.13413 4.13413 3.61558 0.45867
|
|
104 8PY 1.28787 4.13413 3.61558 4.13413 0.45867
|
|
105 8PZ 1.28787 3.61558 4.13413 4.13413 0.45867
|
|
106 9PX 0.56001 1.34322 1.34322 1.20409 0.32572
|
|
107 9PY 0.56001 1.34322 1.20409 1.34322 0.32572
|
|
108 9PZ 0.56001 1.20409 1.34322 1.34322 0.32572
|
|
109 10D 0 0.00000 -0.25899 0.12950 0.12950 0.00000
|
|
110 10D+1 -0.20788 0.32023 0.38617 0.32023 -0.03042
|
|
111 10D-1 -0.20788 0.32023 0.32023 0.38617 -0.03042
|
|
112 10D+2 0.00000 0.00000 0.22429 -0.22429 0.00000
|
|
113 10D-2 -0.20788 0.38617 0.32023 0.32023 -0.03042
|
|
114 11D 0 0.00000 0.43169 -0.21584 -0.21584 0.00000
|
|
115 11D+1 -0.05689 -0.77526 -0.81201 -0.77526 -0.15442
|
|
116 11D-1 -0.05689 -0.77526 -0.77526 -0.81201 -0.15442
|
|
117 11D+2 0.00000 0.00000 -0.37385 0.37385 0.00000
|
|
118 11D-2 -0.05689 -0.81201 -0.77526 -0.77526 -0.15442
|
|
119 12D 0 0.00000 0.25608 -0.12804 -0.12804 0.00000
|
|
120 12D+1 0.13072 -0.49327 -0.65235 -0.49327 -0.47419
|
|
121 12D-1 0.13072 -0.49327 -0.49327 -0.65235 -0.47419
|
|
122 12D+2 0.00000 0.00000 -0.22177 0.22177 0.00000
|
|
123 12D-2 0.13072 -0.65235 -0.49327 -0.49327 -0.47419
|
|
124 13F 0 -0.15496 -0.07649 0.00950 0.00950 -0.00598
|
|
125 13F+1 0.09490 0.06160 -0.07323 0.04684 0.00366
|
|
126 13F-1 0.09490 0.06160 0.04684 -0.07323 0.00366
|
|
127 13F+2 0.00000 0.00000 -0.08527 0.08527 0.00000
|
|
128 13F-2 0.41977 0.01803 0.01803 0.01803 -0.05610
|
|
129 13F+3 -0.12251 0.05973 -0.04471 -0.06047 -0.00473
|
|
130 13F-3 0.12251 -0.05973 0.06047 0.04471 0.00473
|
|
131 14F 0 0.13783 -0.15563 0.10185 0.10185 -0.14379
|
|
132 14F+1 -0.08440 -0.14020 0.01546 0.09530 0.08805
|
|
133 14F-1 -0.08440 -0.14020 0.09530 0.01546 0.08805
|
|
134 14F+2 0.00000 0.00000 0.09844 -0.09844 0.00000
|
|
135 14F-2 -0.57398 0.02077 0.02077 0.02077 0.54207
|
|
136 14F+3 0.10897 0.02023 0.14080 -0.12303 -0.11367
|
|
137 14F-3 -0.10897 -0.02023 0.12303 -0.14080 0.11367
|
|
138 15G 0 0.01081 -0.04555 -0.18765 -0.18765 0.00327
|
|
139 15G+1 -0.04648 0.08811 -0.02313 -0.19049 0.08619
|
|
140 15G-1 -0.04648 0.08811 -0.19049 -0.02313 0.08619
|
|
141 15G+2 0.00000 0.00000 0.12710 -0.12710 0.00000
|
|
142 15G-2 0.13146 0.06543 0.14478 0.14478 -0.24379
|
|
143 15G+3 -0.12297 -0.18808 -0.06120 -0.08278 0.22805
|
|
144 15G-3 0.12297 0.18808 0.08278 0.06120 -0.22805
|
|
145 15G+4 0.00914 -0.23065 -0.06252 -0.06252 0.00277
|
|
146 15G-4 0.00000 0.00000 -0.14892 0.14892 0.00000
|
|
147 3 H 1S 0.00949 0.39596 -0.39596 -0.39596 0.51241
|
|
148 2S 0.70483 0.00958 -0.00958 -0.00958 -1.21221
|
|
149 3S -5.86102 -13.04053 13.04053 13.04053 1.03580
|
|
150 4S -2.29892 -4.54201 4.54201 4.54201 -1.28989
|
|
151 5S 0.00454 0.00909 -0.00909 -0.00909 -0.01552
|
|
152 6PX -0.16117 0.02836 -0.02836 0.10635 -0.23576
|
|
153 6PY -0.16117 0.02836 0.10635 -0.02836 -0.23576
|
|
154 6PZ 0.16117 0.10635 0.02836 0.02836 0.23576
|
|
155 7PX 0.18240 0.16895 -0.16895 -0.24691 0.10892
|
|
156 7PY 0.18240 0.16895 -0.24691 -0.16895 0.10892
|
|
157 7PZ -0.18240 -0.24691 0.16895 0.16895 -0.10892
|
|
158 8PX -1.28787 -4.13413 4.13413 3.61558 -0.45867
|
|
159 8PY -1.28787 -4.13413 3.61558 4.13413 -0.45867
|
|
160 8PZ 1.28787 3.61558 -4.13413 -4.13413 0.45867
|
|
161 9PX -0.56001 -1.34322 1.34322 1.20409 -0.32572
|
|
162 9PY -0.56001 -1.34322 1.20409 1.34322 -0.32572
|
|
163 9PZ 0.56001 1.20409 -1.34322 -1.34322 0.32572
|
|
164 10D 0 0.00000 -0.25899 -0.12950 -0.12950 0.00000
|
|
165 10D+1 0.20788 -0.32023 0.38617 0.32023 0.03042
|
|
166 10D-1 0.20788 -0.32023 0.32023 0.38617 0.03042
|
|
167 10D+2 0.00000 0.00000 -0.22429 0.22429 0.00000
|
|
168 10D-2 -0.20788 0.38617 -0.32023 -0.32023 -0.03042
|
|
169 11D 0 0.00000 0.43169 0.21584 0.21584 0.00000
|
|
170 11D+1 0.05689 0.77526 -0.81201 -0.77526 0.15442
|
|
171 11D-1 0.05689 0.77526 -0.77526 -0.81201 0.15442
|
|
172 11D+2 0.00000 0.00000 0.37385 -0.37385 0.00000
|
|
173 11D-2 -0.05689 -0.81201 0.77526 0.77526 -0.15442
|
|
174 12D 0 0.00000 0.25608 0.12804 0.12804 0.00000
|
|
175 12D+1 -0.13072 0.49327 -0.65235 -0.49327 0.47419
|
|
176 12D-1 -0.13072 0.49327 -0.49327 -0.65235 0.47419
|
|
177 12D+2 0.00000 0.00000 0.22177 -0.22177 0.00000
|
|
178 12D-2 0.13072 -0.65235 0.49327 0.49327 -0.47419
|
|
179 13F 0 -0.15496 -0.07649 -0.00950 -0.00950 -0.00598
|
|
180 13F+1 -0.09490 -0.06160 -0.07323 0.04684 -0.00366
|
|
181 13F-1 -0.09490 -0.06160 0.04684 -0.07323 -0.00366
|
|
182 13F+2 0.00000 0.00000 0.08527 -0.08527 0.00000
|
|
183 13F-2 0.41977 0.01803 -0.01803 -0.01803 -0.05610
|
|
184 13F+3 0.12251 -0.05973 -0.04471 -0.06047 0.00473
|
|
185 13F-3 -0.12251 0.05973 0.06047 0.04471 -0.00473
|
|
186 14F 0 0.13783 -0.15563 -0.10185 -0.10185 -0.14379
|
|
187 14F+1 0.08440 0.14020 0.01546 0.09530 -0.08805
|
|
188 14F-1 0.08440 0.14020 0.09530 0.01546 -0.08805
|
|
189 14F+2 0.00000 0.00000 -0.09844 0.09844 0.00000
|
|
190 14F-2 -0.57398 0.02077 -0.02077 -0.02077 0.54207
|
|
191 14F+3 -0.10897 -0.02023 0.14080 -0.12303 0.11367
|
|
192 14F-3 0.10897 0.02023 0.12303 -0.14080 -0.11367
|
|
193 15G 0 0.01081 -0.04555 0.18765 0.18765 0.00327
|
|
194 15G+1 0.04648 -0.08811 -0.02313 -0.19049 -0.08619
|
|
195 15G-1 0.04648 -0.08811 -0.19049 -0.02313 -0.08619
|
|
196 15G+2 0.00000 0.00000 -0.12710 0.12710 0.00000
|
|
197 15G-2 0.13146 0.06543 -0.14478 -0.14478 -0.24379
|
|
198 15G+3 0.12297 0.18808 -0.06120 -0.08278 -0.22805
|
|
199 15G-3 -0.12297 -0.18808 0.08278 0.06120 0.22805
|
|
200 15G+4 0.00914 -0.23065 0.06252 0.06252 0.00277
|
|
201 15G-4 0.00000 0.00000 0.14892 -0.14892 0.00000
|
|
202 4 H 1S 0.00949 -0.39596 -0.39596 0.39596 0.51241
|
|
203 2S 0.70483 -0.00958 -0.00958 0.00958 -1.21221
|
|
204 3S -5.86102 13.04053 13.04053 -13.04053 1.03580
|
|
205 4S -2.29892 4.54201 4.54201 -4.54201 -1.28989
|
|
206 5S 0.00454 -0.00909 -0.00909 0.00909 -0.01552
|
|
207 6PX 0.16117 0.02836 0.02836 0.10635 0.23576
|
|
208 6PY -0.16117 -0.02836 0.10635 0.02836 -0.23576
|
|
209 6PZ -0.16117 0.10635 -0.02836 0.02836 -0.23576
|
|
210 7PX -0.18240 0.16895 0.16895 -0.24691 -0.10892
|
|
211 7PY 0.18240 -0.16895 -0.24691 0.16895 0.10892
|
|
212 7PZ 0.18240 -0.24691 -0.16895 0.16895 0.10892
|
|
213 8PX 1.28787 -4.13413 -4.13413 3.61558 0.45867
|
|
214 8PY -1.28787 4.13413 3.61558 -4.13413 -0.45867
|
|
215 8PZ -1.28787 3.61558 4.13413 -4.13413 -0.45867
|
|
216 9PX 0.56001 -1.34322 -1.34322 1.20409 0.32572
|
|
217 9PY -0.56001 1.34322 1.20409 -1.34322 -0.32572
|
|
218 9PZ -0.56001 1.20409 1.34322 -1.34322 -0.32572
|
|
219 10D 0 0.00000 0.25899 -0.12950 0.12950 0.00000
|
|
220 10D+1 0.20788 0.32023 0.38617 -0.32023 0.03042
|
|
221 10D-1 -0.20788 -0.32023 -0.32023 0.38617 -0.03042
|
|
222 10D+2 0.00000 0.00000 -0.22429 -0.22429 0.00000
|
|
223 10D-2 0.20788 0.38617 0.32023 -0.32023 0.03042
|
|
224 11D 0 0.00000 -0.43169 0.21584 -0.21584 0.00000
|
|
225 11D+1 0.05689 -0.77526 -0.81201 0.77526 0.15442
|
|
226 11D-1 -0.05689 0.77526 0.77526 -0.81201 -0.15442
|
|
227 11D+2 0.00000 0.00000 0.37385 0.37385 0.00000
|
|
228 11D-2 0.05689 -0.81201 -0.77526 0.77526 0.15442
|
|
229 12D 0 0.00000 -0.25608 0.12804 -0.12804 0.00000
|
|
230 12D+1 -0.13072 -0.49327 -0.65235 0.49327 0.47419
|
|
231 12D-1 0.13072 0.49327 0.49327 -0.65235 -0.47419
|
|
232 12D+2 0.00000 0.00000 0.22177 0.22177 0.00000
|
|
233 12D-2 -0.13072 -0.65235 -0.49327 0.49327 0.47419
|
|
234 13F 0 0.15496 -0.07649 0.00950 -0.00950 0.00598
|
|
235 13F+1 0.09490 -0.06160 0.07323 0.04684 0.00366
|
|
236 13F-1 -0.09490 0.06160 0.04684 0.07323 -0.00366
|
|
237 13F+2 0.00000 0.00000 -0.08527 -0.08527 0.00000
|
|
238 13F-2 0.41977 -0.01803 -0.01803 0.01803 -0.05610
|
|
239 13F+3 -0.12251 -0.05973 0.04471 -0.06047 -0.00473
|
|
240 13F-3 -0.12251 -0.05973 0.06047 -0.04471 -0.00473
|
|
241 14F 0 -0.13783 -0.15563 0.10185 -0.10185 0.14379
|
|
242 14F+1 -0.08440 0.14020 -0.01546 0.09530 0.08805
|
|
243 14F-1 0.08440 -0.14020 0.09530 -0.01546 -0.08805
|
|
244 14F+2 0.00000 0.00000 0.09844 0.09844 0.00000
|
|
245 14F-2 -0.57398 -0.02077 -0.02077 0.02077 0.54207
|
|
246 14F+3 0.10897 -0.02023 -0.14080 -0.12303 -0.11367
|
|
247 14F-3 0.10897 -0.02023 0.12303 0.14080 -0.11367
|
|
248 15G 0 0.01081 0.04555 0.18765 -0.18765 0.00327
|
|
249 15G+1 0.04648 0.08811 -0.02313 0.19049 -0.08619
|
|
250 15G-1 -0.04648 -0.08811 0.19049 -0.02313 0.08619
|
|
251 15G+2 0.00000 0.00000 -0.12710 -0.12710 0.00000
|
|
252 15G-2 -0.13146 0.06543 0.14478 -0.14478 0.24379
|
|
253 15G+3 0.12297 -0.18808 -0.06120 0.08278 -0.22805
|
|
254 15G-3 0.12297 -0.18808 -0.08278 0.06120 -0.22805
|
|
255 15G+4 0.00914 0.23065 0.06252 -0.06252 0.00277
|
|
256 15G-4 0.00000 0.00000 -0.14892 -0.14892 0.00000
|
|
257 5 H 1S 0.00949 -0.39596 0.39596 -0.39596 0.51241
|
|
258 2S 0.70483 -0.00958 0.00958 -0.00958 -1.21221
|
|
259 3S -5.86102 13.04053 -13.04053 13.04053 1.03580
|
|
260 4S -2.29892 4.54201 -4.54201 4.54201 -1.28989
|
|
261 5S 0.00454 -0.00909 0.00909 -0.00909 -0.01552
|
|
262 6PX -0.16117 -0.02836 0.02836 0.10635 -0.23576
|
|
263 6PY 0.16117 0.02836 0.10635 0.02836 0.23576
|
|
264 6PZ -0.16117 0.10635 0.02836 -0.02836 -0.23576
|
|
265 7PX 0.18240 -0.16895 0.16895 -0.24691 0.10892
|
|
266 7PY -0.18240 0.16895 -0.24691 0.16895 -0.10892
|
|
267 7PZ 0.18240 -0.24691 0.16895 -0.16895 0.10892
|
|
268 8PX -1.28787 4.13413 -4.13413 3.61558 -0.45867
|
|
269 8PY 1.28787 -4.13413 3.61558 -4.13413 0.45867
|
|
270 8PZ -1.28787 3.61558 -4.13413 4.13413 -0.45867
|
|
271 9PX -0.56001 1.34322 -1.34322 1.20409 -0.32572
|
|
272 9PY 0.56001 -1.34322 1.20409 -1.34322 0.32572
|
|
273 9PZ -0.56001 1.20409 -1.34322 1.34322 -0.32572
|
|
274 10D 0 0.00000 0.25899 0.12950 -0.12950 0.00000
|
|
275 10D+1 -0.20788 -0.32023 0.38617 -0.32023 -0.03042
|
|
276 10D-1 0.20788 0.32023 -0.32023 0.38617 0.03042
|
|
277 10D+2 0.00000 0.00000 0.22429 0.22429 0.00000
|
|
278 10D-2 0.20788 0.38617 -0.32023 0.32023 0.03042
|
|
279 11D 0 0.00000 -0.43169 -0.21584 0.21584 0.00000
|
|
280 11D+1 -0.05689 0.77526 -0.81201 0.77526 -0.15442
|
|
281 11D-1 0.05689 -0.77526 0.77526 -0.81201 0.15442
|
|
282 11D+2 0.00000 0.00000 -0.37385 -0.37385 0.00000
|
|
283 11D-2 0.05689 -0.81201 0.77526 -0.77526 0.15442
|
|
284 12D 0 0.00000 -0.25608 -0.12804 0.12804 0.00000
|
|
285 12D+1 0.13072 0.49327 -0.65235 0.49327 -0.47419
|
|
286 12D-1 -0.13072 -0.49327 0.49327 -0.65235 0.47419
|
|
287 12D+2 0.00000 0.00000 -0.22177 -0.22177 0.00000
|
|
288 12D-2 -0.13072 -0.65235 0.49327 -0.49327 0.47419
|
|
289 13F 0 0.15496 -0.07649 -0.00950 0.00950 0.00598
|
|
290 13F+1 -0.09490 0.06160 0.07323 0.04684 -0.00366
|
|
291 13F-1 0.09490 -0.06160 0.04684 0.07323 0.00366
|
|
292 13F+2 0.00000 0.00000 0.08527 0.08527 0.00000
|
|
293 13F-2 0.41977 -0.01803 0.01803 -0.01803 -0.05610
|
|
294 13F+3 0.12251 0.05973 0.04471 -0.06047 0.00473
|
|
295 13F-3 0.12251 0.05973 0.06047 -0.04471 0.00473
|
|
296 14F 0 -0.13783 -0.15563 -0.10185 0.10185 0.14379
|
|
297 14F+1 0.08440 -0.14020 -0.01546 0.09530 -0.08805
|
|
298 14F-1 -0.08440 0.14020 0.09530 -0.01546 0.08805
|
|
299 14F+2 0.00000 0.00000 -0.09844 -0.09844 0.00000
|
|
300 14F-2 -0.57398 -0.02077 0.02077 -0.02077 0.54207
|
|
301 14F+3 -0.10897 0.02023 -0.14080 -0.12303 0.11367
|
|
302 14F-3 -0.10897 0.02023 0.12303 0.14080 0.11367
|
|
303 15G 0 0.01081 0.04555 -0.18765 0.18765 0.00327
|
|
304 15G+1 -0.04648 -0.08811 -0.02313 0.19049 0.08619
|
|
305 15G-1 0.04648 0.08811 0.19049 -0.02313 -0.08619
|
|
306 15G+2 0.00000 0.00000 0.12710 0.12710 0.00000
|
|
307 15G-2 -0.13146 0.06543 -0.14478 0.14478 0.24379
|
|
308 15G+3 -0.12297 0.18808 -0.06120 0.08278 0.22805
|
|
309 15G-3 -0.12297 0.18808 -0.08278 0.06120 0.22805
|
|
310 15G+4 0.00914 0.23065 -0.06252 0.06252 0.00277
|
|
311 15G-4 0.00000 0.00000 0.14892 0.14892 0.00000
|
|
276 277 278 279 280
|
|
(T2)--V (T2)--V (T2)--V (E)--V (E)--V
|
|
Eigenvalues -- 15.79632 15.79632 15.79632 15.94636 15.94636
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.11314 0.00000 0.00000 0.00000
|
|
8 7PY -0.11314 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.11314 0.00000 0.00000
|
|
10 8PX 0.00000 -0.40412 0.00000 0.00000 0.00000
|
|
11 8PY 0.40412 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 -0.40412 0.00000 0.00000
|
|
13 9PX 0.00000 -0.07388 0.00000 0.00000 0.00000
|
|
14 9PY 0.07388 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 -0.07388 0.00000 0.00000
|
|
16 10PX 0.00000 0.64928 0.00000 0.00000 0.00000
|
|
17 10PY -0.64928 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.64928 0.00000 0.00000
|
|
19 11PX 0.00000 0.20868 0.00000 0.00000 0.00000
|
|
20 11PY -0.20868 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.20868 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.18318 0.00681
|
|
23 12D+1 0.12919 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 -0.12919 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 -0.00681 0.18318
|
|
26 12D-2 0.00000 0.00000 -0.12919 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 -0.38843 -0.01444
|
|
28 13D+1 0.14428 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 -0.14428 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.01444 -0.38843
|
|
31 13D-2 0.00000 0.00000 -0.14428 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.67076 0.02494
|
|
33 14D+1 -0.02555 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.02555 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 -0.02494 0.67076
|
|
36 14D-2 0.00000 0.00000 0.02555 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.35874 0.01334
|
|
38 15D+1 -0.20205 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.20205 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 -0.01334 0.35874
|
|
41 15D-2 0.00000 0.00000 0.20205 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 -0.14509 0.00000 0.00000
|
|
43 16F+1 0.00000 0.08885 0.00000 0.00000 0.00000
|
|
44 16F-1 -0.08885 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 -0.11470 0.00000 0.00000 0.00000
|
|
48 16F-3 -0.11470 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 1.01857 0.00000 0.00000
|
|
50 17F+1 0.00000 -0.62375 0.00000 0.00000 0.00000
|
|
51 17F-1 0.62375 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 0.80525 0.00000 0.00000 0.00000
|
|
55 17F-3 0.80525 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.31192 0.00000 0.00000
|
|
57 18F+1 0.00000 -0.19101 0.00000 0.00000 0.00000
|
|
58 18F-1 0.19101 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 0.24660 0.00000 0.00000 0.00000
|
|
62 18F-3 0.24660 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 -0.25312 -0.00941
|
|
64 19G+1 -0.12149 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.12149 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 -0.01458 0.39214
|
|
67 19G-2 0.00000 0.00000 -0.34362 0.00000 0.00000
|
|
68 19G+3 -0.32142 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 -0.32142 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.29950 0.01113
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 -1.00507 -0.03737
|
|
73 20G+1 -0.03786 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.03786 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 -0.05789 1.55705
|
|
76 20G-2 0.00000 0.00000 -0.10709 0.00000 0.00000
|
|
77 20G+3 -0.10017 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 -0.10017 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 1.18922 0.04421
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.44687 0.00000 0.00000
|
|
82 21H+1 0.00000 0.03070 0.00000 0.00000 0.00000
|
|
83 21H-1 -0.03070 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 0.11373 0.00423
|
|
86 21H+3 0.00000 -0.49147 0.00000 0.00000 0.00000
|
|
87 21H-3 -0.49147 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 -0.32408 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 -0.00423 0.11373
|
|
90 21H+5 0.00000 0.24945 0.00000 0.00000 0.00000
|
|
91 21H-5 -0.24945 0.00000 0.00000 0.00000 0.00000
|
|
92 2 H 1S 0.18213 -0.18213 -0.18213 0.00000 0.00000
|
|
93 2S -0.34274 0.34274 0.34274 0.00000 0.00000
|
|
94 3S -0.08762 0.08762 0.08762 0.00000 0.00000
|
|
95 4S 0.41387 -0.41387 -0.41387 0.00000 0.00000
|
|
96 5S 0.11519 -0.11519 -0.11519 0.00000 0.00000
|
|
97 6PX 0.22218 0.13287 -0.22218 0.12845 -0.20453
|
|
98 6PY -0.13287 -0.22218 -0.22218 0.11290 0.21350
|
|
99 6PZ 0.22218 -0.22218 0.13287 -0.24135 -0.00897
|
|
100 7PX -0.13324 -0.02505 0.13324 -0.08629 0.13741
|
|
101 7PY 0.02505 0.13324 0.13324 -0.07585 -0.14344
|
|
102 7PZ -0.13324 0.13324 -0.02505 0.16215 0.00603
|
|
103 8PX 0.18778 -0.25346 -0.18778 0.24406 -0.38863
|
|
104 8PY 0.25346 -0.18778 -0.18778 0.21453 0.40568
|
|
105 8PZ 0.18778 -0.18778 -0.25346 -0.45859 -0.01705
|
|
106 9PX -0.14674 0.04030 0.14674 0.08223 -0.13094
|
|
107 9PY -0.04030 0.14674 0.14674 0.07228 0.13668
|
|
108 9PZ -0.14674 0.14674 0.04030 -0.15451 -0.00574
|
|
109 10D 0 -0.11673 0.11673 -0.23346 -0.08666 -0.00322
|
|
110 10D+1 -0.36396 -0.16794 -0.16794 0.19259 0.36418
|
|
111 10D-1 0.16794 0.36396 -0.16794 0.21909 -0.34887
|
|
112 10D+2 -0.20218 -0.20218 0.00000 0.00322 -0.08666
|
|
113 10D-2 0.16794 -0.16794 0.36396 -0.41168 -0.01531
|
|
114 11D 0 0.04175 -0.04175 0.08350 0.38932 0.01447
|
|
115 11D+1 0.31934 0.24643 0.24643 -0.23531 -0.44498
|
|
116 11D-1 -0.24643 -0.31934 0.24643 -0.26771 0.42628
|
|
117 11D+2 0.07231 0.07231 0.00000 -0.01447 0.38932
|
|
118 11D-2 -0.24643 0.24643 -0.31934 0.50302 0.01870
|
|
119 12D 0 -0.04769 0.04769 -0.09538 0.33348 0.01240
|
|
120 12D+1 0.03541 0.10091 0.10091 0.00204 0.00385
|
|
121 12D-1 -0.10091 -0.03541 0.10091 0.00232 -0.00369
|
|
122 12D+2 -0.08260 -0.08260 0.00000 -0.01240 0.33348
|
|
123 12D-2 -0.10091 0.10091 -0.03541 -0.00436 -0.00016
|
|
124 13F 0 0.04429 -0.04429 0.08181 -0.03747 -0.00139
|
|
125 13F+1 0.05277 -0.05010 0.10701 -0.03644 0.00423
|
|
126 13F-1 0.05010 -0.05277 0.10701 -0.03603 -0.00693
|
|
127 13F+2 0.10106 0.10106 0.00000 0.00134 -0.03617
|
|
128 13F-2 0.03453 -0.03453 -0.03453 0.00000 0.00000
|
|
129 13F+3 0.09690 0.06468 0.02687 -0.00300 -0.03689
|
|
130 13F-3 0.06468 0.09690 -0.02687 0.00573 -0.03657
|
|
131 14F 0 0.07220 -0.07220 0.18029 -0.38748 -0.01441
|
|
132 14F+1 -0.17399 -0.11040 -0.08557 -0.02343 0.26567
|
|
133 14F-1 0.11040 0.17399 -0.08557 -0.00364 -0.26668
|
|
134 14F+2 -0.16416 -0.16416 0.00000 -0.00571 0.15352
|
|
135 14F-2 0.11819 -0.11819 -0.11819 0.00000 0.00000
|
|
136 14F+3 -0.04345 0.14253 -0.15760 0.24270 -0.20956
|
|
137 14F-3 0.14253 -0.04345 0.15760 -0.22647 -0.22701
|
|
138 15G 0 -0.15411 0.15411 -0.07758 0.24497 0.00911
|
|
139 15G+1 0.04210 0.10545 -0.18017 0.16611 -0.09486
|
|
140 15G-1 -0.10545 -0.04210 -0.18017 0.15861 0.10694
|
|
141 15G+2 0.20723 0.20723 0.00000 0.01411 -0.37951
|
|
142 15G-2 -0.10567 0.10567 0.11907 -0.01754 -0.00065
|
|
143 15G+3 0.11138 -0.15282 -0.04486 -0.07156 0.01926
|
|
144 15G-3 -0.15282 0.11138 0.04486 0.06993 0.02452
|
|
145 15G+4 0.02641 -0.02641 0.24773 -0.28985 -0.01078
|
|
146 15G-4 -0.15267 -0.15267 0.00000 -0.00759 0.20425
|
|
147 3 H 1S -0.18213 0.18213 -0.18213 0.00000 0.00000
|
|
148 2S 0.34274 -0.34274 0.34274 0.00000 0.00000
|
|
149 3S 0.08762 -0.08762 0.08762 0.00000 0.00000
|
|
150 4S -0.41387 0.41387 -0.41387 0.00000 0.00000
|
|
151 5S -0.11519 0.11519 -0.11519 0.00000 0.00000
|
|
152 6PX 0.22218 0.13287 0.22218 -0.12845 0.20453
|
|
153 6PY -0.13287 -0.22218 0.22218 -0.11290 -0.21350
|
|
154 6PZ -0.22218 0.22218 0.13287 -0.24135 -0.00897
|
|
155 7PX -0.13324 -0.02505 -0.13324 0.08629 -0.13741
|
|
156 7PY 0.02505 0.13324 -0.13324 0.07585 0.14344
|
|
157 7PZ 0.13324 -0.13324 -0.02505 0.16215 0.00603
|
|
158 8PX 0.18778 -0.25346 0.18778 -0.24406 0.38863
|
|
159 8PY 0.25346 -0.18778 0.18778 -0.21453 -0.40568
|
|
160 8PZ -0.18778 0.18778 -0.25346 -0.45859 -0.01705
|
|
161 9PX -0.14674 0.04030 -0.14674 -0.08223 0.13094
|
|
162 9PY -0.04030 0.14674 -0.14674 -0.07228 -0.13668
|
|
163 9PZ 0.14674 -0.14674 0.04030 -0.15451 -0.00574
|
|
164 10D 0 0.11673 -0.11673 -0.23346 -0.08666 -0.00322
|
|
165 10D+1 -0.36396 -0.16794 0.16794 -0.19259 -0.36418
|
|
166 10D-1 0.16794 0.36396 0.16794 -0.21909 0.34887
|
|
167 10D+2 0.20218 0.20218 0.00000 0.00322 -0.08666
|
|
168 10D-2 -0.16794 0.16794 0.36396 -0.41168 -0.01531
|
|
169 11D 0 -0.04175 0.04175 0.08350 0.38932 0.01447
|
|
170 11D+1 0.31934 0.24643 -0.24643 0.23531 0.44498
|
|
171 11D-1 -0.24643 -0.31934 -0.24643 0.26771 -0.42628
|
|
172 11D+2 -0.07231 -0.07231 0.00000 -0.01447 0.38932
|
|
173 11D-2 0.24643 -0.24643 -0.31934 0.50302 0.01870
|
|
174 12D 0 0.04769 -0.04769 -0.09538 0.33348 0.01240
|
|
175 12D+1 0.03541 0.10091 -0.10091 -0.00204 -0.00385
|
|
176 12D-1 -0.10091 -0.03541 -0.10091 -0.00232 0.00369
|
|
177 12D+2 0.08260 0.08260 0.00000 -0.01240 0.33348
|
|
178 12D-2 0.10091 -0.10091 -0.03541 -0.00436 -0.00016
|
|
179 13F 0 -0.04429 0.04429 0.08181 -0.03747 -0.00139
|
|
180 13F+1 0.05277 -0.05010 -0.10701 0.03644 -0.00423
|
|
181 13F-1 0.05010 -0.05277 -0.10701 0.03603 0.00693
|
|
182 13F+2 -0.10106 -0.10106 0.00000 0.00134 -0.03617
|
|
183 13F-2 -0.03453 0.03453 -0.03453 0.00000 0.00000
|
|
184 13F+3 0.09690 0.06468 -0.02687 0.00300 0.03689
|
|
185 13F-3 0.06468 0.09690 0.02687 -0.00573 0.03657
|
|
186 14F 0 -0.07220 0.07220 0.18029 -0.38748 -0.01441
|
|
187 14F+1 -0.17399 -0.11040 0.08557 0.02343 -0.26567
|
|
188 14F-1 0.11040 0.17399 0.08557 0.00364 0.26668
|
|
189 14F+2 0.16416 0.16416 0.00000 -0.00571 0.15352
|
|
190 14F-2 -0.11819 0.11819 -0.11819 0.00000 0.00000
|
|
191 14F+3 -0.04345 0.14253 0.15760 -0.24270 0.20956
|
|
192 14F-3 0.14253 -0.04345 -0.15760 0.22647 0.22701
|
|
193 15G 0 0.15411 -0.15411 -0.07758 0.24497 0.00911
|
|
194 15G+1 0.04210 0.10545 0.18017 -0.16611 0.09486
|
|
195 15G-1 -0.10545 -0.04210 0.18017 -0.15861 -0.10694
|
|
196 15G+2 -0.20723 -0.20723 0.00000 0.01411 -0.37951
|
|
197 15G-2 0.10567 -0.10567 0.11907 -0.01754 -0.00065
|
|
198 15G+3 0.11138 -0.15282 0.04486 0.07156 -0.01926
|
|
199 15G-3 -0.15282 0.11138 -0.04486 -0.06993 -0.02452
|
|
200 15G+4 -0.02641 0.02641 0.24773 -0.28985 -0.01078
|
|
201 15G-4 0.15267 0.15267 0.00000 -0.00759 0.20425
|
|
202 4 H 1S -0.18213 -0.18213 0.18213 0.00000 0.00000
|
|
203 2S 0.34274 0.34274 -0.34274 0.00000 0.00000
|
|
204 3S 0.08762 0.08762 -0.08762 0.00000 0.00000
|
|
205 4S -0.41387 -0.41387 0.41387 0.00000 0.00000
|
|
206 5S -0.11519 -0.11519 0.11519 0.00000 0.00000
|
|
207 6PX -0.22218 0.13287 0.22218 0.12845 -0.20453
|
|
208 6PY -0.13287 0.22218 -0.22218 -0.11290 -0.21350
|
|
209 6PZ 0.22218 0.22218 0.13287 0.24135 0.00897
|
|
210 7PX 0.13324 -0.02505 -0.13324 -0.08629 0.13741
|
|
211 7PY 0.02505 -0.13324 0.13324 0.07585 0.14344
|
|
212 7PZ -0.13324 -0.13324 -0.02505 -0.16215 -0.00603
|
|
213 8PX -0.18778 -0.25346 0.18778 0.24406 -0.38863
|
|
214 8PY 0.25346 0.18778 -0.18778 -0.21453 -0.40568
|
|
215 8PZ 0.18778 0.18778 -0.25346 0.45859 0.01705
|
|
216 9PX 0.14674 0.04030 -0.14674 0.08223 -0.13094
|
|
217 9PY -0.04030 -0.14674 0.14674 -0.07228 -0.13668
|
|
218 9PZ -0.14674 -0.14674 0.04030 0.15451 0.00574
|
|
219 10D 0 0.11673 0.11673 0.23346 -0.08666 -0.00322
|
|
220 10D+1 -0.36396 0.16794 -0.16794 -0.19259 -0.36418
|
|
221 10D-1 -0.16794 0.36396 0.16794 0.21909 -0.34887
|
|
222 10D+2 0.20218 -0.20218 0.00000 0.00322 -0.08666
|
|
223 10D-2 0.16794 0.16794 0.36396 0.41168 0.01531
|
|
224 11D 0 -0.04175 -0.04175 -0.08350 0.38932 0.01447
|
|
225 11D+1 0.31934 -0.24643 0.24643 0.23531 0.44498
|
|
226 11D-1 0.24643 -0.31934 -0.24643 -0.26771 0.42628
|
|
227 11D+2 -0.07231 0.07231 0.00000 -0.01447 0.38932
|
|
228 11D-2 -0.24643 -0.24643 -0.31934 -0.50302 -0.01870
|
|
229 12D 0 0.04769 0.04769 0.09538 0.33348 0.01240
|
|
230 12D+1 0.03541 -0.10091 0.10091 -0.00204 -0.00385
|
|
231 12D-1 0.10091 -0.03541 -0.10091 0.00232 -0.00369
|
|
232 12D+2 0.08260 -0.08260 0.00000 -0.01240 0.33348
|
|
233 12D-2 -0.10091 -0.10091 -0.03541 0.00436 0.00016
|
|
234 13F 0 0.04429 0.04429 0.08181 0.03747 0.00139
|
|
235 13F+1 -0.05277 -0.05010 -0.10701 -0.03644 0.00423
|
|
236 13F-1 0.05010 0.05277 0.10701 0.03603 0.00693
|
|
237 13F+2 0.10106 -0.10106 0.00000 -0.00134 0.03617
|
|
238 13F-2 -0.03453 -0.03453 0.03453 0.00000 0.00000
|
|
239 13F+3 -0.09690 0.06468 -0.02687 -0.00300 -0.03689
|
|
240 13F-3 0.06468 -0.09690 -0.02687 -0.00573 0.03657
|
|
241 14F 0 0.07220 0.07220 0.18029 0.38748 0.01441
|
|
242 14F+1 0.17399 -0.11040 0.08557 -0.02343 0.26567
|
|
243 14F-1 0.11040 -0.17399 -0.08557 0.00364 0.26668
|
|
244 14F+2 -0.16416 0.16416 0.00000 0.00571 -0.15352
|
|
245 14F-2 -0.11819 -0.11819 0.11819 0.00000 0.00000
|
|
246 14F+3 0.04345 0.14253 0.15760 0.24270 -0.20956
|
|
247 14F-3 0.14253 0.04345 0.15760 0.22647 0.22701
|
|
248 15G 0 0.15411 0.15411 0.07758 0.24497 0.00911
|
|
249 15G+1 0.04210 -0.10545 -0.18017 -0.16611 0.09486
|
|
250 15G-1 0.10545 -0.04210 0.18017 0.15861 0.10694
|
|
251 15G+2 -0.20723 0.20723 0.00000 0.01411 -0.37951
|
|
252 15G-2 -0.10567 -0.10567 0.11907 0.01754 0.00065
|
|
253 15G+3 0.11138 0.15282 -0.04486 0.07156 -0.01926
|
|
254 15G-3 0.15282 0.11138 -0.04486 0.06993 0.02452
|
|
255 15G+4 -0.02641 -0.02641 -0.24773 -0.28985 -0.01078
|
|
256 15G-4 -0.15267 0.15267 0.00000 0.00759 -0.20425
|
|
257 5 H 1S 0.18213 0.18213 0.18213 0.00000 0.00000
|
|
258 2S -0.34274 -0.34274 -0.34274 0.00000 0.00000
|
|
259 3S -0.08762 -0.08762 -0.08762 0.00000 0.00000
|
|
260 4S 0.41387 0.41387 0.41387 0.00000 0.00000
|
|
261 5S 0.11519 0.11519 0.11519 0.00000 0.00000
|
|
262 6PX -0.22218 0.13287 -0.22218 -0.12845 0.20453
|
|
263 6PY -0.13287 0.22218 0.22218 0.11290 0.21350
|
|
264 6PZ -0.22218 -0.22218 0.13287 0.24135 0.00897
|
|
265 7PX 0.13324 -0.02505 0.13324 0.08629 -0.13741
|
|
266 7PY 0.02505 -0.13324 -0.13324 -0.07585 -0.14344
|
|
267 7PZ 0.13324 0.13324 -0.02505 -0.16215 -0.00603
|
|
268 8PX -0.18778 -0.25346 -0.18778 -0.24406 0.38863
|
|
269 8PY 0.25346 0.18778 0.18778 0.21453 0.40568
|
|
270 8PZ -0.18778 -0.18778 -0.25346 0.45859 0.01705
|
|
271 9PX 0.14674 0.04030 0.14674 -0.08223 0.13094
|
|
272 9PY -0.04030 -0.14674 -0.14674 0.07228 0.13668
|
|
273 9PZ 0.14674 0.14674 0.04030 0.15451 0.00574
|
|
274 10D 0 -0.11673 -0.11673 0.23346 -0.08666 -0.00322
|
|
275 10D+1 -0.36396 0.16794 0.16794 0.19259 0.36418
|
|
276 10D-1 -0.16794 0.36396 -0.16794 -0.21909 0.34887
|
|
277 10D+2 -0.20218 0.20218 0.00000 0.00322 -0.08666
|
|
278 10D-2 -0.16794 -0.16794 0.36396 0.41168 0.01531
|
|
279 11D 0 0.04175 0.04175 -0.08350 0.38932 0.01447
|
|
280 11D+1 0.31934 -0.24643 -0.24643 -0.23531 -0.44498
|
|
281 11D-1 0.24643 -0.31934 0.24643 0.26771 -0.42628
|
|
282 11D+2 0.07231 -0.07231 0.00000 -0.01447 0.38932
|
|
283 11D-2 0.24643 0.24643 -0.31934 -0.50302 -0.01870
|
|
284 12D 0 -0.04769 -0.04769 0.09538 0.33348 0.01240
|
|
285 12D+1 0.03541 -0.10091 -0.10091 0.00204 0.00385
|
|
286 12D-1 0.10091 -0.03541 0.10091 -0.00232 0.00369
|
|
287 12D+2 -0.08260 0.08260 0.00000 -0.01240 0.33348
|
|
288 12D-2 0.10091 0.10091 -0.03541 0.00436 0.00016
|
|
289 13F 0 -0.04429 -0.04429 0.08181 0.03747 0.00139
|
|
290 13F+1 -0.05277 -0.05010 0.10701 0.03644 -0.00423
|
|
291 13F-1 0.05010 0.05277 -0.10701 -0.03603 -0.00693
|
|
292 13F+2 -0.10106 0.10106 0.00000 -0.00134 0.03617
|
|
293 13F-2 0.03453 0.03453 0.03453 0.00000 0.00000
|
|
294 13F+3 -0.09690 0.06468 0.02687 0.00300 0.03689
|
|
295 13F-3 0.06468 -0.09690 0.02687 0.00573 -0.03657
|
|
296 14F 0 -0.07220 -0.07220 0.18029 0.38748 0.01441
|
|
297 14F+1 0.17399 -0.11040 -0.08557 0.02343 -0.26567
|
|
298 14F-1 0.11040 -0.17399 0.08557 -0.00364 -0.26668
|
|
299 14F+2 0.16416 -0.16416 0.00000 0.00571 -0.15352
|
|
300 14F-2 0.11819 0.11819 0.11819 0.00000 0.00000
|
|
301 14F+3 0.04345 0.14253 -0.15760 -0.24270 0.20956
|
|
302 14F-3 0.14253 0.04345 -0.15760 -0.22647 -0.22701
|
|
303 15G 0 -0.15411 -0.15411 0.07758 0.24497 0.00911
|
|
304 15G+1 0.04210 -0.10545 0.18017 0.16611 -0.09486
|
|
305 15G-1 0.10545 -0.04210 -0.18017 -0.15861 -0.10694
|
|
306 15G+2 0.20723 -0.20723 0.00000 0.01411 -0.37951
|
|
307 15G-2 0.10567 0.10567 0.11907 0.01754 0.00065
|
|
308 15G+3 0.11138 0.15282 0.04486 -0.07156 0.01926
|
|
309 15G-3 0.15282 0.11138 0.04486 -0.06993 -0.02452
|
|
310 15G+4 0.02641 0.02641 -0.24773 -0.28985 -0.01078
|
|
311 15G-4 0.15267 -0.15267 0.00000 0.00759 -0.20425
|
|
281 282 283 284 285
|
|
(T1)--V (T1)--V (T1)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 16.61415 16.61415 16.61415 16.91564 16.91564
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 -0.12249 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.12249
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 -1.62906 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 -1.62906
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 19.32994 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 19.32994
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 4.96099 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 4.96099
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 -0.06248 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.06248
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 -0.99357 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 -0.99357
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 1.95384 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 1.95384
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 10.63227 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 10.63227
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 1.65652 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 1.65652
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.01566
|
|
43 16F+1 -0.02094 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 -0.02094 0.00000 -0.00959 0.00000
|
|
45 16F+2 0.00000 0.00000 -0.02649 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 -0.01622 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.01622 0.00000 -0.01238 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 -1.84792
|
|
50 17F+1 0.85883 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.85883 0.00000 1.13161 0.00000
|
|
52 17F+2 0.00000 0.00000 1.08635 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.66525 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 -0.66525 0.00000 1.46091 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 -1.25431
|
|
57 18F+1 -0.38206 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 -0.38206 0.00000 0.76810 0.00000
|
|
59 18F+2 0.00000 0.00000 -0.48327 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 -0.29594 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.29594 0.00000 0.99162 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 -0.21036 0.00000 -0.08246 0.00000
|
|
65 19G-1 -0.21036 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 0.23322
|
|
68 19G+3 0.00000 0.07951 0.00000 -0.21816 0.00000
|
|
69 19G-3 -0.07951 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 -0.22488 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 -0.61078 0.00000 -0.39186 0.00000
|
|
74 20G-1 -0.61078 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 1.10836
|
|
77 20G+3 0.00000 0.23085 0.00000 -1.03677 0.00000
|
|
78 20G-3 -0.23085 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 -0.65295 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.02753
|
|
82 21H+1 -0.78839 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 -0.78839 0.00000 -0.49208 0.00000
|
|
84 21H+2 0.00000 0.00000 1.19193 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.36495 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 -0.36495 0.00000 0.71627 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 -0.88231
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.81606 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.81606 0.00000 -0.15507 0.00000
|
|
92 2 H 1S 0.00000 0.00000 0.00000 0.45064 0.45064
|
|
93 2S 0.00000 0.00000 0.00000 -0.70784 -0.70784
|
|
94 3S 0.00000 0.00000 0.00000 -10.39945 -10.39945
|
|
95 4S 0.00000 0.00000 0.00000 -3.28780 -3.28780
|
|
96 5S 0.00000 0.00000 0.00000 0.15374 0.15374
|
|
97 6PX 0.00000 -0.13703 0.13703 0.31005 0.31005
|
|
98 6PY -0.13703 0.00000 -0.13703 0.33485 0.31005
|
|
99 6PZ 0.13703 0.13703 0.00000 0.31005 0.33485
|
|
100 7PX 0.00000 0.10207 -0.10207 -0.23094 -0.23094
|
|
101 7PY 0.10207 0.00000 0.10207 -0.27010 -0.23094
|
|
102 7PZ -0.10207 -0.10207 0.00000 -0.23094 -0.27010
|
|
103 8PX 0.00000 -0.02481 0.02481 3.50074 3.50074
|
|
104 8PY -0.02481 0.00000 -0.02481 3.62449 3.50074
|
|
105 8PZ 0.02481 0.02481 0.00000 3.50074 3.62449
|
|
106 9PX 0.00000 -0.05056 0.05056 1.02019 1.02019
|
|
107 9PY -0.05056 0.00000 -0.05056 1.19977 1.02019
|
|
108 9PZ 0.05056 0.05056 0.00000 1.02019 1.19977
|
|
109 10D 0 -0.28887 -0.28887 0.00000 -0.01904 0.03807
|
|
110 10D+1 0.03214 0.00000 0.03214 0.07295 -0.06473
|
|
111 10D-1 0.00000 0.03214 -0.03214 -0.06473 -0.06473
|
|
112 10D+2 -0.16678 0.16678 -0.33356 -0.03297 0.00000
|
|
113 10D-2 -0.03214 -0.03214 0.00000 -0.06473 0.07295
|
|
114 11D 0 0.55016 0.55016 0.00000 0.08616 -0.17231
|
|
115 11D+1 -0.20515 0.00000 -0.20515 -0.70493 -0.50307
|
|
116 11D-1 0.00000 -0.20515 0.20515 -0.50307 -0.50307
|
|
117 11D+2 0.31763 -0.31763 0.63527 0.14922 0.00000
|
|
118 11D-2 0.20515 0.20515 0.00000 -0.50307 -0.70493
|
|
119 12D 0 0.02162 0.02162 0.00000 0.05756 -0.11511
|
|
120 12D+1 0.00419 0.00000 0.00419 -0.69016 -0.67779
|
|
121 12D-1 0.00000 0.00419 -0.00419 -0.67779 -0.67779
|
|
122 12D+2 0.01248 -0.01248 0.02497 0.09969 0.00000
|
|
123 12D-2 -0.00419 -0.00419 0.00000 -0.67779 -0.69016
|
|
124 13F 0 -0.20324 -0.20324 0.00000 -0.14459 -0.04636
|
|
125 13F+1 0.13099 -0.10355 0.14537 0.05328 0.12380
|
|
126 13F-1 -0.10355 0.13099 -0.14537 0.02839 0.12380
|
|
127 13F+2 0.02645 -0.02645 0.16569 -0.04460 0.00000
|
|
128 13F-2 0.00000 0.00000 0.00000 0.20117 0.20117
|
|
129 13F+3 0.10146 0.17687 -0.14448 -0.14162 -0.08700
|
|
130 13F-3 -0.17687 -0.10146 -0.14448 0.03665 0.08700
|
|
131 14F 0 -0.25658 -0.25658 0.00000 -0.17193 0.09073
|
|
132 14F+1 -0.03593 -0.18315 0.13110 0.11495 0.09563
|
|
133 14F-1 -0.18315 -0.03593 -0.13110 -0.05556 0.09563
|
|
134 14F+2 -0.03292 0.03292 -0.04545 0.01222 0.00000
|
|
135 14F-2 0.00000 0.00000 0.00000 0.11184 0.11184
|
|
136 14F+3 -0.02783 0.18269 -0.22301 -0.12844 -0.14341
|
|
137 14F-3 -0.18269 0.02783 -0.22301 -0.07173 0.14341
|
|
138 15G 0 0.21431 0.21431 0.00000 0.11996 0.05025
|
|
139 15G+1 0.04992 0.36847 -0.05294 0.02508 -0.12834
|
|
140 15G-1 0.36847 0.04992 0.05294 0.13664 -0.12834
|
|
141 15G+2 -0.19168 0.19168 -0.38336 -0.06235 0.00000
|
|
142 15G-2 -0.00427 -0.00427 0.00000 -0.01175 -0.07093
|
|
143 15G+3 -0.02344 -0.13927 0.01544 0.06635 0.06106
|
|
144 15G-3 0.13927 0.02344 0.01544 0.03909 -0.06106
|
|
145 15G+4 -0.25357 -0.25357 0.00000 0.05425 0.13673
|
|
146 15G-4 0.05498 -0.05498 0.39391 0.14164 0.00000
|
|
147 3 H 1S 0.00000 0.00000 0.00000 -0.45064 0.45064
|
|
148 2S 0.00000 0.00000 0.00000 0.70784 -0.70784
|
|
149 3S 0.00000 0.00000 0.00000 10.39945 -10.39945
|
|
150 4S 0.00000 0.00000 0.00000 3.28780 -3.28780
|
|
151 5S 0.00000 0.00000 0.00000 -0.15374 0.15374
|
|
152 6PX 0.00000 -0.13703 -0.13703 0.31005 -0.31005
|
|
153 6PY -0.13703 0.00000 0.13703 0.33485 -0.31005
|
|
154 6PZ -0.13703 -0.13703 0.00000 -0.31005 0.33485
|
|
155 7PX 0.00000 0.10207 0.10207 -0.23094 0.23094
|
|
156 7PY 0.10207 0.00000 -0.10207 -0.27010 0.23094
|
|
157 7PZ 0.10207 0.10207 0.00000 0.23094 -0.27010
|
|
158 8PX 0.00000 -0.02481 -0.02481 3.50074 -3.50074
|
|
159 8PY -0.02481 0.00000 0.02481 3.62449 -3.50074
|
|
160 8PZ -0.02481 -0.02481 0.00000 -3.50074 3.62449
|
|
161 9PX 0.00000 -0.05056 -0.05056 1.02019 -1.02019
|
|
162 9PY -0.05056 0.00000 0.05056 1.19977 -1.02019
|
|
163 9PZ -0.05056 -0.05056 0.00000 -1.02019 1.19977
|
|
164 10D 0 0.28887 0.28887 0.00000 0.01904 0.03807
|
|
165 10D+1 0.03214 0.00000 -0.03214 0.07295 0.06473
|
|
166 10D-1 0.00000 0.03214 0.03214 -0.06473 0.06473
|
|
167 10D+2 0.16678 -0.16678 -0.33356 0.03297 0.00000
|
|
168 10D-2 0.03214 0.03214 0.00000 0.06473 0.07295
|
|
169 11D 0 -0.55016 -0.55016 0.00000 -0.08616 -0.17231
|
|
170 11D+1 -0.20515 0.00000 0.20515 -0.70493 0.50307
|
|
171 11D-1 0.00000 -0.20515 -0.20515 -0.50307 0.50307
|
|
172 11D+2 -0.31763 0.31763 0.63527 -0.14922 0.00000
|
|
173 11D-2 -0.20515 -0.20515 0.00000 0.50307 -0.70493
|
|
174 12D 0 -0.02162 -0.02162 0.00000 -0.05756 -0.11511
|
|
175 12D+1 0.00419 0.00000 -0.00419 -0.69016 0.67779
|
|
176 12D-1 0.00000 0.00419 0.00419 -0.67779 0.67779
|
|
177 12D+2 -0.01248 0.01248 0.02497 -0.09969 0.00000
|
|
178 12D-2 0.00419 0.00419 0.00000 0.67779 -0.69016
|
|
179 13F 0 0.20324 0.20324 0.00000 0.14459 -0.04636
|
|
180 13F+1 0.13099 -0.10355 -0.14537 0.05328 -0.12380
|
|
181 13F-1 -0.10355 0.13099 0.14537 0.02839 -0.12380
|
|
182 13F+2 -0.02645 0.02645 0.16569 0.04460 0.00000
|
|
183 13F-2 0.00000 0.00000 0.00000 -0.20117 0.20117
|
|
184 13F+3 0.10146 0.17687 0.14448 -0.14162 0.08700
|
|
185 13F-3 -0.17687 -0.10146 0.14448 0.03665 -0.08700
|
|
186 14F 0 0.25658 0.25658 0.00000 0.17193 0.09073
|
|
187 14F+1 -0.03593 -0.18315 -0.13110 0.11495 -0.09563
|
|
188 14F-1 -0.18315 -0.03593 0.13110 -0.05556 -0.09563
|
|
189 14F+2 0.03292 -0.03292 -0.04545 -0.01222 0.00000
|
|
190 14F-2 0.00000 0.00000 0.00000 -0.11184 0.11184
|
|
191 14F+3 -0.02783 0.18269 0.22301 -0.12844 0.14341
|
|
192 14F-3 -0.18269 0.02783 0.22301 -0.07173 -0.14341
|
|
193 15G 0 -0.21431 -0.21431 0.00000 -0.11996 0.05025
|
|
194 15G+1 0.04992 0.36847 0.05294 0.02508 0.12834
|
|
195 15G-1 0.36847 0.04992 -0.05294 0.13664 0.12834
|
|
196 15G+2 0.19168 -0.19168 -0.38336 0.06235 0.00000
|
|
197 15G-2 0.00427 0.00427 0.00000 0.01175 -0.07093
|
|
198 15G+3 -0.02344 -0.13927 -0.01544 0.06635 -0.06106
|
|
199 15G-3 0.13927 0.02344 -0.01544 0.03909 0.06106
|
|
200 15G+4 0.25357 0.25357 0.00000 -0.05425 0.13673
|
|
201 15G-4 -0.05498 0.05498 0.39391 -0.14164 0.00000
|
|
202 4 H 1S 0.00000 0.00000 0.00000 -0.45064 -0.45064
|
|
203 2S 0.00000 0.00000 0.00000 0.70784 0.70784
|
|
204 3S 0.00000 0.00000 0.00000 10.39945 10.39945
|
|
205 4S 0.00000 0.00000 0.00000 3.28780 3.28780
|
|
206 5S 0.00000 0.00000 0.00000 -0.15374 -0.15374
|
|
207 6PX 0.00000 0.13703 -0.13703 -0.31005 -0.31005
|
|
208 6PY 0.13703 0.00000 -0.13703 0.33485 0.31005
|
|
209 6PZ -0.13703 0.13703 0.00000 0.31005 0.33485
|
|
210 7PX 0.00000 -0.10207 0.10207 0.23094 0.23094
|
|
211 7PY -0.10207 0.00000 0.10207 -0.27010 -0.23094
|
|
212 7PZ 0.10207 -0.10207 0.00000 -0.23094 -0.27010
|
|
213 8PX 0.00000 0.02481 -0.02481 -3.50074 -3.50074
|
|
214 8PY 0.02481 0.00000 -0.02481 3.62449 3.50074
|
|
215 8PZ -0.02481 0.02481 0.00000 3.50074 3.62449
|
|
216 9PX 0.00000 0.05056 -0.05056 -1.02019 -1.02019
|
|
217 9PY 0.05056 0.00000 -0.05056 1.19977 1.02019
|
|
218 9PZ -0.05056 0.05056 0.00000 1.02019 1.19977
|
|
219 10D 0 -0.28887 0.28887 0.00000 0.01904 -0.03807
|
|
220 10D+1 -0.03214 0.00000 0.03214 0.07295 -0.06473
|
|
221 10D-1 0.00000 -0.03214 0.03214 0.06473 0.06473
|
|
222 10D+2 -0.16678 -0.16678 0.33356 0.03297 0.00000
|
|
223 10D-2 0.03214 -0.03214 0.00000 -0.06473 0.07295
|
|
224 11D 0 0.55016 -0.55016 0.00000 -0.08616 0.17231
|
|
225 11D+1 0.20515 0.00000 -0.20515 -0.70493 -0.50307
|
|
226 11D-1 0.00000 0.20515 -0.20515 0.50307 0.50307
|
|
227 11D+2 0.31763 0.31763 -0.63527 -0.14922 0.00000
|
|
228 11D-2 -0.20515 0.20515 0.00000 -0.50307 -0.70493
|
|
229 12D 0 0.02162 -0.02162 0.00000 -0.05756 0.11511
|
|
230 12D+1 -0.00419 0.00000 0.00419 -0.69016 -0.67779
|
|
231 12D-1 0.00000 -0.00419 0.00419 0.67779 0.67779
|
|
232 12D+2 0.01248 0.01248 -0.02497 -0.09969 0.00000
|
|
233 12D-2 0.00419 -0.00419 0.00000 -0.67779 -0.69016
|
|
234 13F 0 0.20324 -0.20324 0.00000 -0.14459 -0.04636
|
|
235 13F+1 0.13099 0.10355 -0.14537 -0.05328 -0.12380
|
|
236 13F-1 0.10355 0.13099 -0.14537 0.02839 0.12380
|
|
237 13F+2 -0.02645 -0.02645 0.16569 -0.04460 0.00000
|
|
238 13F-2 0.00000 0.00000 0.00000 -0.20117 -0.20117
|
|
239 13F+3 0.10146 -0.17687 0.14448 0.14162 0.08700
|
|
240 13F-3 0.17687 -0.10146 -0.14448 0.03665 0.08700
|
|
241 14F 0 0.25658 -0.25658 0.00000 -0.17193 0.09073
|
|
242 14F+1 -0.03593 0.18315 -0.13110 -0.11495 -0.09563
|
|
243 14F-1 0.18315 -0.03593 -0.13110 -0.05556 0.09563
|
|
244 14F+2 0.03292 0.03292 -0.04545 0.01222 0.00000
|
|
245 14F-2 0.00000 0.00000 0.00000 -0.11184 -0.11184
|
|
246 14F+3 -0.02783 -0.18269 0.22301 0.12844 0.14341
|
|
247 14F-3 0.18269 0.02783 -0.22301 -0.07173 0.14341
|
|
248 15G 0 0.21431 -0.21431 0.00000 -0.11996 -0.05025
|
|
249 15G+1 -0.04992 0.36847 -0.05294 0.02508 -0.12834
|
|
250 15G-1 0.36847 -0.04992 -0.05294 -0.13664 0.12834
|
|
251 15G+2 -0.19168 -0.19168 0.38336 0.06235 0.00000
|
|
252 15G-2 0.00427 -0.00427 0.00000 -0.01175 -0.07093
|
|
253 15G+3 0.02344 -0.13927 0.01544 0.06635 0.06106
|
|
254 15G-3 0.13927 -0.02344 -0.01544 -0.03909 0.06106
|
|
255 15G+4 -0.25357 0.25357 0.00000 -0.05425 -0.13673
|
|
256 15G-4 -0.05498 -0.05498 0.39391 0.14164 0.00000
|
|
257 5 H 1S 0.00000 0.00000 0.00000 0.45064 -0.45064
|
|
258 2S 0.00000 0.00000 0.00000 -0.70784 0.70784
|
|
259 3S 0.00000 0.00000 0.00000 -10.39945 10.39945
|
|
260 4S 0.00000 0.00000 0.00000 -3.28780 3.28780
|
|
261 5S 0.00000 0.00000 0.00000 0.15374 -0.15374
|
|
262 6PX 0.00000 0.13703 0.13703 -0.31005 0.31005
|
|
263 6PY 0.13703 0.00000 0.13703 0.33485 -0.31005
|
|
264 6PZ 0.13703 -0.13703 0.00000 -0.31005 0.33485
|
|
265 7PX 0.00000 -0.10207 -0.10207 0.23094 -0.23094
|
|
266 7PY -0.10207 0.00000 -0.10207 -0.27010 0.23094
|
|
267 7PZ -0.10207 0.10207 0.00000 0.23094 -0.27010
|
|
268 8PX 0.00000 0.02481 0.02481 -3.50074 3.50074
|
|
269 8PY 0.02481 0.00000 0.02481 3.62449 -3.50074
|
|
270 8PZ 0.02481 -0.02481 0.00000 -3.50074 3.62449
|
|
271 9PX 0.00000 0.05056 0.05056 -1.02019 1.02019
|
|
272 9PY 0.05056 0.00000 0.05056 1.19977 -1.02019
|
|
273 9PZ 0.05056 -0.05056 0.00000 -1.02019 1.19977
|
|
274 10D 0 0.28887 -0.28887 0.00000 -0.01904 -0.03807
|
|
275 10D+1 -0.03214 0.00000 -0.03214 0.07295 0.06473
|
|
276 10D-1 0.00000 -0.03214 -0.03214 0.06473 -0.06473
|
|
277 10D+2 0.16678 0.16678 0.33356 -0.03297 0.00000
|
|
278 10D-2 -0.03214 0.03214 0.00000 0.06473 0.07295
|
|
279 11D 0 -0.55016 0.55016 0.00000 0.08616 0.17231
|
|
280 11D+1 0.20515 0.00000 0.20515 -0.70493 0.50307
|
|
281 11D-1 0.00000 0.20515 0.20515 0.50307 -0.50307
|
|
282 11D+2 -0.31763 -0.31763 -0.63527 0.14922 0.00000
|
|
283 11D-2 0.20515 -0.20515 0.00000 0.50307 -0.70493
|
|
284 12D 0 -0.02162 0.02162 0.00000 0.05756 0.11511
|
|
285 12D+1 -0.00419 0.00000 -0.00419 -0.69016 0.67779
|
|
286 12D-1 0.00000 -0.00419 -0.00419 0.67779 -0.67779
|
|
287 12D+2 -0.01248 -0.01248 -0.02497 0.09969 0.00000
|
|
288 12D-2 -0.00419 0.00419 0.00000 0.67779 -0.69016
|
|
289 13F 0 -0.20324 0.20324 0.00000 0.14459 -0.04636
|
|
290 13F+1 0.13099 0.10355 0.14537 -0.05328 0.12380
|
|
291 13F-1 0.10355 0.13099 0.14537 0.02839 -0.12380
|
|
292 13F+2 0.02645 0.02645 0.16569 0.04460 0.00000
|
|
293 13F-2 0.00000 0.00000 0.00000 0.20117 -0.20117
|
|
294 13F+3 0.10146 -0.17687 -0.14448 0.14162 -0.08700
|
|
295 13F-3 0.17687 -0.10146 0.14448 0.03665 -0.08700
|
|
296 14F 0 -0.25658 0.25658 0.00000 0.17193 0.09073
|
|
297 14F+1 -0.03593 0.18315 0.13110 -0.11495 0.09563
|
|
298 14F-1 0.18315 -0.03593 0.13110 -0.05556 -0.09563
|
|
299 14F+2 -0.03292 -0.03292 -0.04545 -0.01222 0.00000
|
|
300 14F-2 0.00000 0.00000 0.00000 0.11184 -0.11184
|
|
301 14F+3 -0.02783 -0.18269 -0.22301 0.12844 -0.14341
|
|
302 14F-3 0.18269 0.02783 0.22301 -0.07173 -0.14341
|
|
303 15G 0 -0.21431 0.21431 0.00000 0.11996 -0.05025
|
|
304 15G+1 -0.04992 0.36847 0.05294 0.02508 0.12834
|
|
305 15G-1 0.36847 -0.04992 0.05294 -0.13664 -0.12834
|
|
306 15G+2 0.19168 0.19168 0.38336 -0.06235 0.00000
|
|
307 15G-2 -0.00427 0.00427 0.00000 0.01175 -0.07093
|
|
308 15G+3 0.02344 -0.13927 -0.01544 0.06635 -0.06106
|
|
309 15G-3 0.13927 -0.02344 0.01544 -0.03909 -0.06106
|
|
310 15G+4 0.25357 -0.25357 0.00000 0.05425 -0.13673
|
|
311 15G-4 0.05498 0.05498 0.39391 -0.14164 0.00000
|
|
286 287 288 289 290
|
|
(T2)--V (T1)--V (T1)--V (T1)--V (T2)--V
|
|
Eigenvalues -- 16.91564 17.44018 17.44018 17.44018 17.89366
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX -0.12249 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 -0.22627
|
|
10 8PX -1.62906 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 -1.76684
|
|
13 9PX 19.32994 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 17.42661
|
|
16 10PX 4.96099 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 5.02556
|
|
19 11PX -0.06248 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 0.06819
|
|
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 -0.99357 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 0.30706
|
|
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 1.95384 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 -0.64829
|
|
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 10.63227 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 -1.24503
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289 13F 0 -0.14459 -0.04950 0.00000 0.04950 -0.10162
|
|
290 13F+1 0.02839 -0.06247 -0.03274 0.09336 -0.05762
|
|
291 13F-1 -0.05328 0.09336 -0.03274 -0.06247 0.05762
|
|
292 13F+2 0.04460 -0.07975 -0.07901 -0.07975 0.00000
|
|
293 13F-2 -0.20117 0.00000 0.00000 0.00000 -0.08427
|
|
294 13F+3 -0.03665 -0.04839 -0.08797 0.00970 -0.06115
|
|
295 13F-3 -0.14162 -0.00970 0.08797 0.04839 -0.06115
|
|
296 14F 0 -0.17193 -0.27909 0.00000 0.27909 -0.23994
|
|
297 14F+1 -0.05556 -0.52206 -0.03389 0.37570 -0.63087
|
|
298 14F-1 -0.11495 0.37570 -0.03389 -0.52206 0.63087
|
|
299 14F+2 -0.01222 -0.25904 -0.66036 -0.25904 0.00000
|
|
300 14F-2 -0.11184 0.00000 0.00000 0.00000 0.08175
|
|
301 14F+3 0.07173 -0.40439 -0.37927 -0.06201 -0.36740
|
|
302 14F-3 -0.12844 0.06201 0.37927 0.40439 -0.36740
|
|
303 15G 0 -0.11996 0.09842 0.00000 -0.09842 0.08693
|
|
304 15G+1 -0.13664 -0.20921 0.05093 0.22310 -0.17970
|
|
305 15G-1 0.02508 0.22310 0.05093 -0.20921 0.17970
|
|
306 15G+2 -0.06235 -0.08803 -0.17605 -0.08803 0.00000
|
|
307 15G-2 -0.01175 0.22385 0.00000 -0.22385 0.22561
|
|
308 15G+3 0.03909 -0.16023 -0.25855 -0.08432 -0.04487
|
|
309 15G-3 -0.06635 0.08432 0.25855 0.16023 -0.04487
|
|
310 15G+4 -0.05425 -0.11645 0.00000 0.11645 -0.21050
|
|
311 15G-4 -0.14164 0.13905 0.23850 0.13905 0.00000
|
|
291 292 293 294 295
|
|
(T2)--V (T2)--V (E)--V (E)--V (T2)--V
|
|
Eigenvalues -- 17.89366 17.89366 17.98079 17.98079 18.37787
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX -0.22627 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 -0.22627 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.65076
|
|
10 8PX -1.76684 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 -1.76684 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 1.03628
|
|
13 9PX 17.42661 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 17.42661 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 10.36737
|
|
16 10PX 5.02556 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 5.02556 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 2.04488
|
|
19 11PX 0.06819 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.06819 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.37801
|
|
22 12D 0 0.00000 0.00000 0.78236 -0.86828 0.00000
|
|
23 12D+1 0.00000 0.30706 0.00000 0.00000 0.00000
|
|
24 12D-1 0.30706 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 -0.86828 -0.78236 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.50284
|
|
27 13D 0 0.00000 0.00000 -1.52598 1.69357 0.00000
|
|
28 13D+1 0.00000 -0.64829 0.00000 0.00000 0.00000
|
|
29 13D-1 -0.64829 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 1.69357 1.52598 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.05656
|
|
32 14D 0 0.00000 0.00000 -6.29289 6.98401 0.00000
|
|
33 14D+1 0.00000 -1.24503 0.00000 0.00000 0.00000
|
|
34 14D-1 -1.24503 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 6.98401 6.29289 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.68987
|
|
37 15D 0 0.00000 0.00000 -1.22970 1.36475 0.00000
|
|
38 15D+1 0.00000 0.04668 0.00000 0.00000 0.00000
|
|
39 15D-1 0.04668 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 1.36475 1.22970 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.61650
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 -0.21057
|
|
43 16F+1 0.04564 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.04564 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 -0.05892 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.05892 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.82886
|
|
50 17F+1 -0.89961 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 -0.89961 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 1.16140 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 -1.16140 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 -0.26896
|
|
57 18F+1 -0.90242 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 -0.90242 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 1.16501 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 -1.16501 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.31124 -0.34542 0.00000
|
|
64 19G+1 0.00000 -0.26363 0.00000 0.00000 0.00000
|
|
65 19G-1 -0.26363 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.53512 0.48217 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.90667
|
|
68 19G+3 0.00000 -0.69749 0.00000 0.00000 0.00000
|
|
69 19G-3 0.69749 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 -0.36826 0.40870 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.31996 -0.35510 0.00000
|
|
73 20G+1 0.00000 -0.70515 0.00000 0.00000 0.00000
|
|
74 20G-1 -0.70515 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.55013 0.49569 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 1.44342
|
|
77 20G+3 0.00000 -1.86566 0.00000 0.00000 0.00000
|
|
78 20G-3 1.86566 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 -0.37859 0.42017 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 -0.86744
|
|
82 21H+1 -0.22543 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 -0.22543 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 -0.58670 0.65113 0.00000
|
|
86 21H+3 0.15895 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 -0.15895 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.14846
|
|
89 21H-4 0.00000 0.00000 0.65113 0.58670 0.00000
|
|
90 21H+5 -0.28887 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 -0.28887 0.00000 0.00000 0.00000
|
|
92 2 H 1S 0.06527 0.06527 0.00000 0.00000 0.01250
|
|
93 2S -0.04707 -0.04707 0.00000 0.00000 0.33455
|
|
94 3S -3.89051 -3.89051 0.00000 0.00000 -4.10960
|
|
95 4S -2.24745 -2.24745 0.00000 0.00000 -1.54081
|
|
96 5S 0.09883 0.09883 0.00000 0.00000 -0.15962
|
|
97 6PX -0.51134 0.28129 -0.28773 -0.06127 -0.17665
|
|
98 6PY 0.28129 -0.51134 0.09081 0.27981 -0.17665
|
|
99 6PZ 0.28129 0.28129 0.19692 -0.21855 0.59526
|
|
100 7PX 1.00049 -0.52471 0.68787 0.14647 0.10856
|
|
101 7PY -0.52471 1.00049 -0.21709 -0.66895 0.10856
|
|
102 7PZ -0.52471 -0.52471 -0.47078 0.52248 -0.88389
|
|
103 8PX -2.08200 2.96930 -3.03879 -0.64703 2.04796
|
|
104 8PY 2.96930 -2.08200 0.95905 2.95519 2.04796
|
|
105 8PZ 2.96930 2.96930 2.07974 -2.30815 0.53627
|
|
106 9PX -0.28365 1.09469 -1.06824 -0.22746 0.65742
|
|
107 9PY 1.09469 -0.28365 0.33714 1.03885 0.65742
|
|
108 9PZ 1.09469 1.09469 0.73110 -0.81140 0.36888
|
|
109 10D 0 0.25595 0.25595 0.29603 -0.32854 -0.16798
|
|
110 10D+1 -0.14175 0.34316 -0.09142 -0.28170 0.06743
|
|
111 10D-1 0.34316 -0.14175 0.28967 0.06168 0.06743
|
|
112 10D+2 -0.44332 0.44332 -0.32854 -0.29603 0.00000
|
|
113 10D-2 -0.14175 -0.14175 -0.19825 0.22002 0.23243
|
|
114 11D 0 -0.66665 -0.66665 -0.91955 1.02054 0.95384
|
|
115 11D+1 0.19711 -1.01909 0.25851 0.79655 -0.12205
|
|
116 11D-1 -1.01909 0.19711 -0.81909 -0.17440 -0.12205
|
|
117 11D+2 1.15467 -1.15467 1.02054 0.91955 0.00000
|
|
118 11D-2 0.19711 0.19711 0.56058 -0.62215 -0.97897
|
|
119 12D 0 -0.70158 -0.70158 -0.95047 1.05486 0.42983
|
|
120 12D+1 0.36081 -1.30388 0.31755 0.97848 -0.34426
|
|
121 12D-1 -1.30388 0.36081 -1.00616 -0.21424 -0.34426
|
|
122 12D+2 1.21518 -1.21518 1.05486 0.95047 0.00000
|
|
123 12D-2 0.36081 0.36081 0.68862 -0.76425 -0.58753
|
|
124 13F 0 -0.01305 -0.01305 0.08728 -0.09687 -0.17141
|
|
125 13F+1 0.06223 0.07361 0.11406 -0.15228 -0.22500
|
|
126 13F-1 0.07361 0.06223 0.13961 -0.12925 -0.22500
|
|
127 13F+2 -0.08300 0.08300 -0.16228 -0.14622 0.00000
|
|
128 13F-2 0.08427 0.08427 0.00000 0.00000 0.14914
|
|
129 13F+3 -0.08034 0.04051 -0.07296 -0.15230 -0.13998
|
|
130 13F-3 -0.04051 0.08034 -0.15906 -0.05675 0.13998
|
|
131 14F 0 0.09587 0.09587 0.16246 -0.18030 -0.27939
|
|
132 14F+1 0.14693 0.51345 0.27766 -0.59040 -0.13021
|
|
133 14F-1 0.51345 0.14693 0.55838 -0.33746 -0.13021
|
|
134 14F+2 -0.72373 0.72373 -0.59698 -0.53791 0.00000
|
|
135 14F-2 -0.08175 -0.08175 0.00000 0.00000 0.21826
|
|
136 14F+3 -0.18969 0.51899 -0.08518 -0.52125 -0.18852
|
|
137 14F-3 -0.51899 0.18969 -0.52728 -0.03060 0.18852
|
|
138 15G 0 0.12307 0.12307 0.09056 -0.10051 -0.00461
|
|
139 15G+1 -0.10510 -0.07977 -0.20227 0.17374 0.21313
|
|
140 15G-1 -0.07977 -0.10510 -0.15180 0.21921 0.21313
|
|
141 15G+2 0.18783 -0.18783 0.15571 0.14030 0.00000
|
|
142 15G-2 -0.10551 -0.10551 -0.19467 0.21604 0.03792
|
|
143 15G+3 0.15252 -0.21104 0.17242 0.23004 0.15301
|
|
144 15G-3 0.21104 -0.15252 0.24670 0.14760 -0.15301
|
|
145 15G+4 -0.03797 -0.03797 -0.10716 0.11893 0.12891
|
|
146 15G-4 0.15223 -0.15223 0.19539 0.17606 0.00000
|
|
147 3 H 1S -0.06527 -0.06527 0.00000 0.00000 0.01250
|
|
148 2S 0.04707 0.04707 0.00000 0.00000 0.33455
|
|
149 3S 3.89051 3.89051 0.00000 0.00000 -4.10960
|
|
150 4S 2.24745 2.24745 0.00000 0.00000 -1.54081
|
|
151 5S -0.09883 -0.09883 0.00000 0.00000 -0.15962
|
|
152 6PX -0.51134 0.28129 0.28773 0.06127 0.17665
|
|
153 6PY 0.28129 -0.51134 -0.09081 -0.27981 0.17665
|
|
154 6PZ -0.28129 -0.28129 0.19692 -0.21855 0.59526
|
|
155 7PX 1.00049 -0.52471 -0.68787 -0.14647 -0.10856
|
|
156 7PY -0.52471 1.00049 0.21709 0.66895 -0.10856
|
|
157 7PZ 0.52471 0.52471 -0.47078 0.52248 -0.88389
|
|
158 8PX -2.08200 2.96930 3.03879 0.64703 -2.04796
|
|
159 8PY 2.96930 -2.08200 -0.95905 -2.95519 -2.04796
|
|
160 8PZ -2.96930 -2.96930 2.07974 -2.30815 0.53627
|
|
161 9PX -0.28365 1.09469 1.06824 0.22746 -0.65742
|
|
162 9PY 1.09469 -0.28365 -0.33714 -1.03885 -0.65742
|
|
163 9PZ -1.09469 -1.09469 0.73110 -0.81140 0.36888
|
|
164 10D 0 -0.25595 -0.25595 0.29603 -0.32854 -0.16798
|
|
165 10D+1 -0.14175 0.34316 0.09142 0.28170 -0.06743
|
|
166 10D-1 0.34316 -0.14175 -0.28967 -0.06168 -0.06743
|
|
167 10D+2 0.44332 -0.44332 -0.32854 -0.29603 0.00000
|
|
168 10D-2 0.14175 0.14175 -0.19825 0.22002 0.23243
|
|
169 11D 0 0.66665 0.66665 -0.91955 1.02054 0.95384
|
|
170 11D+1 0.19711 -1.01909 -0.25851 -0.79655 0.12205
|
|
171 11D-1 -1.01909 0.19711 0.81909 0.17440 0.12205
|
|
172 11D+2 -1.15467 1.15467 1.02054 0.91955 0.00000
|
|
173 11D-2 -0.19711 -0.19711 0.56058 -0.62215 -0.97897
|
|
174 12D 0 0.70158 0.70158 -0.95047 1.05486 0.42983
|
|
175 12D+1 0.36081 -1.30388 -0.31755 -0.97848 0.34426
|
|
176 12D-1 -1.30388 0.36081 1.00616 0.21424 0.34426
|
|
177 12D+2 -1.21518 1.21518 1.05486 0.95047 0.00000
|
|
178 12D-2 -0.36081 -0.36081 0.68862 -0.76425 -0.58753
|
|
179 13F 0 0.01305 0.01305 0.08728 -0.09687 -0.17141
|
|
180 13F+1 0.06223 0.07361 -0.11406 0.15228 0.22500
|
|
181 13F-1 0.07361 0.06223 -0.13961 0.12925 0.22500
|
|
182 13F+2 0.08300 -0.08300 -0.16228 -0.14622 0.00000
|
|
183 13F-2 -0.08427 -0.08427 0.00000 0.00000 0.14914
|
|
184 13F+3 -0.08034 0.04051 0.07296 0.15230 0.13998
|
|
185 13F-3 -0.04051 0.08034 0.15906 0.05675 -0.13998
|
|
186 14F 0 -0.09587 -0.09587 0.16246 -0.18030 -0.27939
|
|
187 14F+1 0.14693 0.51345 -0.27766 0.59040 0.13021
|
|
188 14F-1 0.51345 0.14693 -0.55838 0.33746 0.13021
|
|
189 14F+2 0.72373 -0.72373 -0.59698 -0.53791 0.00000
|
|
190 14F-2 0.08175 0.08175 0.00000 0.00000 0.21826
|
|
191 14F+3 -0.18969 0.51899 0.08518 0.52125 0.18852
|
|
192 14F-3 -0.51899 0.18969 0.52728 0.03060 -0.18852
|
|
193 15G 0 -0.12307 -0.12307 0.09056 -0.10051 -0.00461
|
|
194 15G+1 -0.10510 -0.07977 0.20227 -0.17374 -0.21313
|
|
195 15G-1 -0.07977 -0.10510 0.15180 -0.21921 -0.21313
|
|
196 15G+2 -0.18783 0.18783 0.15571 0.14030 0.00000
|
|
197 15G-2 0.10551 0.10551 -0.19467 0.21604 0.03792
|
|
198 15G+3 0.15252 -0.21104 -0.17242 -0.23004 -0.15301
|
|
199 15G-3 0.21104 -0.15252 -0.24670 -0.14760 0.15301
|
|
200 15G+4 0.03797 0.03797 -0.10716 0.11893 0.12891
|
|
201 15G-4 -0.15223 0.15223 0.19539 0.17606 0.00000
|
|
202 4 H 1S 0.06527 -0.06527 0.00000 0.00000 -0.01250
|
|
203 2S -0.04707 0.04707 0.00000 0.00000 -0.33455
|
|
204 3S -3.89051 3.89051 0.00000 0.00000 4.10960
|
|
205 4S -2.24745 2.24745 0.00000 0.00000 1.54081
|
|
206 5S 0.09883 -0.09883 0.00000 0.00000 0.15962
|
|
207 6PX -0.51134 -0.28129 -0.28773 -0.06127 0.17665
|
|
208 6PY -0.28129 -0.51134 -0.09081 -0.27981 -0.17665
|
|
209 6PZ -0.28129 0.28129 -0.19692 0.21855 0.59526
|
|
210 7PX 1.00049 0.52471 0.68787 0.14647 -0.10856
|
|
211 7PY 0.52471 1.00049 0.21709 0.66895 0.10856
|
|
212 7PZ 0.52471 -0.52471 0.47078 -0.52248 -0.88389
|
|
213 8PX -2.08200 -2.96930 -3.03879 -0.64703 -2.04796
|
|
214 8PY -2.96930 -2.08200 -0.95905 -2.95519 2.04796
|
|
215 8PZ -2.96930 2.96930 -2.07974 2.30815 0.53627
|
|
216 9PX -0.28365 -1.09469 -1.06824 -0.22746 -0.65742
|
|
217 9PY -1.09469 -0.28365 -0.33714 -1.03885 0.65742
|
|
218 9PZ -1.09469 1.09469 -0.73110 0.81140 0.36888
|
|
219 10D 0 0.25595 -0.25595 0.29603 -0.32854 0.16798
|
|
220 10D+1 0.14175 0.34316 0.09142 0.28170 0.06743
|
|
221 10D-1 0.34316 0.14175 0.28967 0.06168 -0.06743
|
|
222 10D+2 -0.44332 -0.44332 -0.32854 -0.29603 0.00000
|
|
223 10D-2 0.14175 -0.14175 0.19825 -0.22002 0.23243
|
|
224 11D 0 -0.66665 0.66665 -0.91955 1.02054 -0.95384
|
|
225 11D+1 -0.19711 -1.01909 -0.25851 -0.79655 -0.12205
|
|
226 11D-1 -1.01909 -0.19711 -0.81909 -0.17440 0.12205
|
|
227 11D+2 1.15467 1.15467 1.02054 0.91955 0.00000
|
|
228 11D-2 -0.19711 0.19711 -0.56058 0.62215 -0.97897
|
|
229 12D 0 -0.70158 0.70158 -0.95047 1.05486 -0.42983
|
|
230 12D+1 -0.36081 -1.30388 -0.31755 -0.97848 -0.34426
|
|
231 12D-1 -1.30388 -0.36081 -1.00616 -0.21424 0.34426
|
|
232 12D+2 1.21518 1.21518 1.05486 0.95047 0.00000
|
|
233 12D-2 -0.36081 0.36081 -0.68862 0.76425 -0.58753
|
|
234 13F 0 0.01305 -0.01305 -0.08728 0.09687 -0.17141
|
|
235 13F+1 0.06223 -0.07361 0.11406 -0.15228 0.22500
|
|
236 13F-1 -0.07361 0.06223 -0.13961 0.12925 -0.22500
|
|
237 13F+2 0.08300 0.08300 0.16228 0.14622 0.00000
|
|
238 13F-2 0.08427 -0.08427 0.00000 0.00000 -0.14914
|
|
239 13F+3 -0.08034 -0.04051 -0.07296 -0.15230 0.13998
|
|
240 13F-3 0.04051 0.08034 0.15906 0.05675 0.13998
|
|
241 14F 0 -0.09587 0.09587 -0.16246 0.18030 -0.27939
|
|
242 14F+1 0.14693 -0.51345 0.27766 -0.59040 0.13021
|
|
243 14F-1 -0.51345 0.14693 -0.55838 0.33746 -0.13021
|
|
244 14F+2 0.72373 0.72373 0.59698 0.53791 0.00000
|
|
245 14F-2 -0.08175 0.08175 0.00000 0.00000 -0.21826
|
|
246 14F+3 -0.18969 -0.51899 -0.08518 -0.52125 0.18852
|
|
247 14F-3 0.51899 0.18969 0.52728 0.03060 0.18852
|
|
248 15G 0 0.12307 -0.12307 0.09056 -0.10051 0.00461
|
|
249 15G+1 0.10510 -0.07977 0.20227 -0.17374 0.21313
|
|
250 15G-1 -0.07977 0.10510 -0.15180 0.21921 -0.21313
|
|
251 15G+2 0.18783 0.18783 0.15571 0.14030 0.00000
|
|
252 15G-2 0.10551 -0.10551 0.19467 -0.21604 0.03792
|
|
253 15G+3 -0.15252 -0.21104 -0.17242 -0.23004 0.15301
|
|
254 15G-3 0.21104 0.15252 0.24670 0.14760 0.15301
|
|
255 15G+4 -0.03797 0.03797 -0.10716 0.11893 -0.12891
|
|
256 15G-4 -0.15223 -0.15223 -0.19539 -0.17606 0.00000
|
|
257 5 H 1S -0.06527 0.06527 0.00000 0.00000 -0.01250
|
|
258 2S 0.04707 -0.04707 0.00000 0.00000 -0.33455
|
|
259 3S 3.89051 -3.89051 0.00000 0.00000 4.10960
|
|
260 4S 2.24745 -2.24745 0.00000 0.00000 1.54081
|
|
261 5S -0.09883 0.09883 0.00000 0.00000 0.15962
|
|
262 6PX -0.51134 -0.28129 0.28773 0.06127 -0.17665
|
|
263 6PY -0.28129 -0.51134 0.09081 0.27981 0.17665
|
|
264 6PZ 0.28129 -0.28129 -0.19692 0.21855 0.59526
|
|
265 7PX 1.00049 0.52471 -0.68787 -0.14647 0.10856
|
|
266 7PY 0.52471 1.00049 -0.21709 -0.66895 -0.10856
|
|
267 7PZ -0.52471 0.52471 0.47078 -0.52248 -0.88389
|
|
268 8PX -2.08200 -2.96930 3.03879 0.64703 2.04796
|
|
269 8PY -2.96930 -2.08200 0.95905 2.95519 -2.04796
|
|
270 8PZ 2.96930 -2.96930 -2.07974 2.30815 0.53627
|
|
271 9PX -0.28365 -1.09469 1.06824 0.22746 0.65742
|
|
272 9PY -1.09469 -0.28365 0.33714 1.03885 -0.65742
|
|
273 9PZ 1.09469 -1.09469 -0.73110 0.81140 0.36888
|
|
274 10D 0 -0.25595 0.25595 0.29603 -0.32854 0.16798
|
|
275 10D+1 0.14175 0.34316 -0.09142 -0.28170 -0.06743
|
|
276 10D-1 0.34316 0.14175 -0.28967 -0.06168 0.06743
|
|
277 10D+2 0.44332 0.44332 -0.32854 -0.29603 0.00000
|
|
278 10D-2 -0.14175 0.14175 0.19825 -0.22002 0.23243
|
|
279 11D 0 0.66665 -0.66665 -0.91955 1.02054 -0.95384
|
|
280 11D+1 -0.19711 -1.01909 0.25851 0.79655 0.12205
|
|
281 11D-1 -1.01909 -0.19711 0.81909 0.17440 -0.12205
|
|
282 11D+2 -1.15467 -1.15467 1.02054 0.91955 0.00000
|
|
283 11D-2 0.19711 -0.19711 -0.56058 0.62215 -0.97897
|
|
284 12D 0 0.70158 -0.70158 -0.95047 1.05486 -0.42983
|
|
285 12D+1 -0.36081 -1.30388 0.31755 0.97848 0.34426
|
|
286 12D-1 -1.30388 -0.36081 1.00616 0.21424 -0.34426
|
|
287 12D+2 -1.21518 -1.21518 1.05486 0.95047 0.00000
|
|
288 12D-2 0.36081 -0.36081 -0.68862 0.76425 -0.58753
|
|
289 13F 0 -0.01305 0.01305 -0.08728 0.09687 -0.17141
|
|
290 13F+1 0.06223 -0.07361 -0.11406 0.15228 -0.22500
|
|
291 13F-1 -0.07361 0.06223 0.13961 -0.12925 0.22500
|
|
292 13F+2 -0.08300 -0.08300 0.16228 0.14622 0.00000
|
|
293 13F-2 -0.08427 0.08427 0.00000 0.00000 -0.14914
|
|
294 13F+3 -0.08034 -0.04051 0.07296 0.15230 -0.13998
|
|
295 13F-3 0.04051 0.08034 -0.15906 -0.05675 -0.13998
|
|
296 14F 0 0.09587 -0.09587 -0.16246 0.18030 -0.27939
|
|
297 14F+1 0.14693 -0.51345 -0.27766 0.59040 -0.13021
|
|
298 14F-1 -0.51345 0.14693 0.55838 -0.33746 0.13021
|
|
299 14F+2 -0.72373 -0.72373 0.59698 0.53791 0.00000
|
|
300 14F-2 0.08175 -0.08175 0.00000 0.00000 -0.21826
|
|
301 14F+3 -0.18969 -0.51899 0.08518 0.52125 -0.18852
|
|
302 14F-3 0.51899 0.18969 -0.52728 -0.03060 -0.18852
|
|
303 15G 0 -0.12307 0.12307 0.09056 -0.10051 0.00461
|
|
304 15G+1 0.10510 -0.07977 -0.20227 0.17374 -0.21313
|
|
305 15G-1 -0.07977 0.10510 0.15180 -0.21921 0.21313
|
|
306 15G+2 -0.18783 -0.18783 0.15571 0.14030 0.00000
|
|
307 15G-2 -0.10551 0.10551 0.19467 -0.21604 0.03792
|
|
308 15G+3 -0.15252 -0.21104 0.17242 0.23004 -0.15301
|
|
309 15G-3 0.21104 0.15252 -0.24670 -0.14760 -0.15301
|
|
310 15G+4 0.03797 -0.03797 -0.10716 0.11893 -0.12891
|
|
311 15G-4 0.15223 0.15223 -0.19539 -0.17606 0.00000
|
|
296 297 298 299 300
|
|
(T2)--V (T2)--V (E)--V (E)--V (T1)--V
|
|
Eigenvalues -- 18.37787 18.37787 18.50054 18.50054 18.63571
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 -0.65076 0.00000 0.00000 0.00000
|
|
8 7PY -0.65076 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 1.03628 0.00000 0.00000 0.00000
|
|
11 8PY 1.03628 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 10.36737 0.00000 0.00000 0.00000
|
|
14 9PY 10.36737 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 2.04488 0.00000 0.00000 0.00000
|
|
17 10PY 2.04488 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.37801 0.00000 0.00000 0.00000
|
|
20 11PY 0.37801 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 0.62090 -0.19762 0.00000
|
|
23 12D+1 0.50284 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.50284 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.19762 0.62090 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 -1.06010 0.33741 0.00000
|
|
28 13D+1 0.05656 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.05656 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 -0.33741 -1.06010 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 1.75564 -0.55878 0.00000
|
|
33 14D+1 0.68987 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.68987 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.55878 1.75564 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 1.37033 -0.43614 0.00000
|
|
38 15D+1 0.61650 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.61650 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.43614 1.37033 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 0.12895 0.00000 0.00000 0.00000
|
|
44 16F-1 0.12895 0.00000 0.00000 0.00000 -0.13159
|
|
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 -0.16647 0.00000 0.00000 0.00000
|
|
48 16F-3 0.16647 0.00000 0.00000 0.00000 0.10193
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 -0.50757 0.00000 0.00000 0.00000
|
|
51 17F-1 -0.50757 0.00000 0.00000 0.00000 2.78780
|
|
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 0.65527 0.00000 0.00000 0.00000
|
|
55 17F-3 -0.65527 0.00000 0.00000 0.00000 -2.15942
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.16471 0.00000 0.00000 0.00000
|
|
58 18F-1 0.16471 0.00000 0.00000 0.00000 0.47316
|
|
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 -0.21263 0.00000 0.00000 0.00000
|
|
62 18F-3 0.21263 0.00000 0.00000 0.00000 -0.36650
|
|
63 19G 0 0.00000 0.00000 0.22726 -0.07233 0.00000
|
|
64 19G+1 -0.32055 0.00000 0.00000 0.00000 0.79793
|
|
65 19G-1 0.00000 -0.32055 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 -0.11206 -0.35207 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 -0.84811 0.00000 0.00000 0.00000 -0.30159
|
|
69 19G-3 0.00000 0.84811 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 -0.26890 0.08558 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.79645 -0.25349 0.00000
|
|
73 20G+1 -0.51032 0.00000 0.00000 0.00000 1.51647
|
|
74 20G-1 0.00000 -0.51032 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 -0.39271 -1.23386 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 -1.35019 0.00000 0.00000 0.00000 -0.57317
|
|
78 20G-3 0.00000 1.35019 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 -0.94237 0.29994 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 -0.33491 0.00000 0.00000 0.00000
|
|
83 21H-1 -0.33491 0.00000 0.00000 0.00000 0.26465
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 -0.69873 0.22239 0.00000
|
|
86 21H+3 0.00000 0.57170 0.00000 0.00000 0.00000
|
|
87 21H-3 -0.57170 0.00000 0.00000 0.00000 0.12251
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 -0.22239 -0.69873 0.00000
|
|
90 21H+5 0.00000 -0.57922 0.00000 0.00000 0.00000
|
|
91 21H-5 -0.57922 0.00000 0.00000 0.00000 -0.27393
|
|
92 2 H 1S 0.01250 0.01250 0.00000 0.00000 0.00000
|
|
93 2S 0.33455 0.33455 0.00000 0.00000 0.00000
|
|
94 3S -4.10960 -4.10960 0.00000 0.00000 0.00000
|
|
95 4S -1.54081 -1.54081 0.00000 0.00000 0.00000
|
|
96 5S -0.15962 -0.15962 0.00000 0.00000 0.00000
|
|
97 6PX -0.17665 0.59526 0.15018 -0.68622 -0.48474
|
|
98 6PY 0.59526 -0.17665 0.51919 0.47317 0.00000
|
|
99 6PZ -0.17665 -0.17665 -0.66937 0.21305 0.48474
|
|
100 7PX 0.10856 -0.88389 -0.24208 1.10612 0.58007
|
|
101 7PY -0.88389 0.10856 -0.83689 -0.76271 0.00000
|
|
102 7PZ 0.10856 0.10856 1.07897 -0.34341 -0.58007
|
|
103 8PX 2.04796 0.53627 0.12649 -0.57796 1.10477
|
|
104 8PY 0.53627 2.04796 0.43728 0.39852 0.00000
|
|
105 8PZ 2.04796 2.04796 -0.56377 0.17944 -1.10477
|
|
106 9PX 0.65742 0.36888 0.13355 -0.61024 0.12749
|
|
107 9PY 0.36888 0.65742 0.46170 0.42078 0.00000
|
|
108 9PZ 0.65742 0.65742 -0.59526 0.18946 -0.12749
|
|
109 10D 0 0.08399 0.08399 0.01661 -0.00529 -0.26754
|
|
110 10D+1 0.23243 0.06743 -0.12792 -0.11658 0.00000
|
|
111 10D-1 0.06743 0.23243 -0.03700 0.16908 -0.21287
|
|
112 10D+2 0.14547 -0.14547 0.00529 0.01661 0.15446
|
|
113 10D-2 0.06743 0.06743 0.16493 -0.05249 0.21287
|
|
114 11D 0 -0.47692 -0.47692 -0.53991 0.17184 0.97789
|
|
115 11D+1 -0.97897 -0.12205 0.03078 0.02805 0.00000
|
|
116 11D-1 -0.12205 -0.97897 0.00890 -0.04068 0.77514
|
|
117 11D+2 -0.82605 0.82605 -0.17184 -0.53991 -0.56459
|
|
118 11D-2 -0.12205 -0.12205 -0.03968 0.01263 -0.77514
|
|
119 12D 0 -0.21492 -0.21492 0.33492 -0.10660 0.26755
|
|
120 12D+1 -0.58753 -0.34426 0.38851 0.35407 0.00000
|
|
121 12D-1 -0.34426 -0.58753 0.11238 -0.51349 0.22809
|
|
122 12D+2 -0.37225 0.37225 0.10660 0.33492 -0.15447
|
|
123 12D-2 -0.34426 -0.34426 -0.50089 0.15942 -0.22809
|
|
124 13F 0 0.02712 0.02712 0.11730 -0.03733 -0.04195
|
|
125 13F+1 0.19178 0.10497 0.23703 -0.02529 -0.13315
|
|
126 13F-1 0.10497 0.19178 0.20804 -0.11637 -0.27049
|
|
127 13F+2 0.26359 -0.26359 0.08676 0.27258 0.13593
|
|
128 13F-2 0.14914 0.14914 0.00000 0.00000 0.00000
|
|
129 13F+3 0.18286 -0.13551 0.15032 0.13252 -0.05008
|
|
130 13F-3 0.13551 -0.18286 -0.04607 0.19502 0.20952
|
|
131 14F 0 -0.06930 -0.06930 0.19733 -0.06281 -0.04480
|
|
132 14F+1 0.21509 0.17109 -0.17347 -0.16778 -0.23218
|
|
133 14F-1 0.17109 0.21509 -0.04458 0.23718 -0.30107
|
|
134 14F+2 0.21839 -0.21839 -0.07877 -0.24749 0.25898
|
|
135 14F-2 0.21826 0.21826 0.00000 0.00000 0.00000
|
|
136 14F+3 0.07895 -0.22088 -0.19037 0.12592 -0.12318
|
|
137 14F-3 0.22088 -0.07895 0.22814 -0.00728 0.23321
|
|
138 15G 0 0.09360 0.09360 -0.03404 0.01083 -0.13298
|
|
139 15G+1 -0.01341 -0.05865 -0.11790 0.09603 0.07235
|
|
140 15G-1 -0.05865 -0.01341 -0.15171 -0.01021 0.09700
|
|
141 15G+2 -0.08785 0.08785 0.01678 0.05273 -0.11894
|
|
142 15G-2 -0.21848 -0.21848 -0.06053 0.01927 0.18711
|
|
143 15G+3 -0.03548 0.25573 -0.00563 -0.08204 -0.02734
|
|
144 15G-3 -0.25573 0.03548 -0.04282 -0.07020 -0.16336
|
|
145 15G+4 0.01270 0.01270 0.04027 -0.01282 0.15734
|
|
146 15G-4 -0.14527 0.14527 -0.04876 -0.15320 -0.03298
|
|
147 3 H 1S -0.01250 -0.01250 0.00000 0.00000 0.00000
|
|
148 2S -0.33455 -0.33455 0.00000 0.00000 0.00000
|
|
149 3S 4.10960 4.10960 0.00000 0.00000 0.00000
|
|
150 4S 1.54081 1.54081 0.00000 0.00000 0.00000
|
|
151 5S 0.15962 0.15962 0.00000 0.00000 0.00000
|
|
152 6PX -0.17665 0.59526 -0.15018 0.68622 -0.48474
|
|
153 6PY 0.59526 -0.17665 -0.51919 -0.47317 0.00000
|
|
154 6PZ 0.17665 0.17665 -0.66937 0.21305 -0.48474
|
|
155 7PX 0.10856 -0.88389 0.24208 -1.10612 0.58007
|
|
156 7PY -0.88389 0.10856 0.83689 0.76271 0.00000
|
|
157 7PZ -0.10856 -0.10856 1.07897 -0.34341 0.58007
|
|
158 8PX 2.04796 0.53627 -0.12649 0.57796 1.10477
|
|
159 8PY 0.53627 2.04796 -0.43728 -0.39852 0.00000
|
|
160 8PZ -2.04796 -2.04796 -0.56377 0.17944 1.10477
|
|
161 9PX 0.65742 0.36888 -0.13355 0.61024 0.12749
|
|
162 9PY 0.36888 0.65742 -0.46170 -0.42078 0.00000
|
|
163 9PZ -0.65742 -0.65742 -0.59526 0.18946 0.12749
|
|
164 10D 0 -0.08399 -0.08399 0.01661 -0.00529 0.26754
|
|
165 10D+1 0.23243 0.06743 0.12792 0.11658 0.00000
|
|
166 10D-1 0.06743 0.23243 0.03700 -0.16908 -0.21287
|
|
167 10D+2 -0.14547 0.14547 0.00529 0.01661 -0.15446
|
|
168 10D-2 -0.06743 -0.06743 0.16493 -0.05249 -0.21287
|
|
169 11D 0 0.47692 0.47692 -0.53991 0.17184 -0.97789
|
|
170 11D+1 -0.97897 -0.12205 -0.03078 -0.02805 0.00000
|
|
171 11D-1 -0.12205 -0.97897 -0.00890 0.04068 0.77514
|
|
172 11D+2 0.82605 -0.82605 -0.17184 -0.53991 0.56459
|
|
173 11D-2 0.12205 0.12205 -0.03968 0.01263 0.77514
|
|
174 12D 0 0.21492 0.21492 0.33492 -0.10660 -0.26755
|
|
175 12D+1 -0.58753 -0.34426 -0.38851 -0.35407 0.00000
|
|
176 12D-1 -0.34426 -0.58753 -0.11238 0.51349 0.22809
|
|
177 12D+2 0.37225 -0.37225 0.10660 0.33492 0.15447
|
|
178 12D-2 0.34426 0.34426 -0.50089 0.15942 0.22809
|
|
179 13F 0 -0.02712 -0.02712 0.11730 -0.03733 0.04195
|
|
180 13F+1 0.19178 0.10497 -0.23703 0.02529 -0.13315
|
|
181 13F-1 0.10497 0.19178 -0.20804 0.11637 -0.27049
|
|
182 13F+2 -0.26359 0.26359 0.08676 0.27258 -0.13593
|
|
183 13F-2 -0.14914 -0.14914 0.00000 0.00000 0.00000
|
|
184 13F+3 0.18286 -0.13551 -0.15032 -0.13252 -0.05008
|
|
185 13F-3 0.13551 -0.18286 0.04607 -0.19502 0.20952
|
|
186 14F 0 0.06930 0.06930 0.19733 -0.06281 0.04480
|
|
187 14F+1 0.21509 0.17109 0.17347 0.16778 -0.23218
|
|
188 14F-1 0.17109 0.21509 0.04458 -0.23718 -0.30107
|
|
189 14F+2 -0.21839 0.21839 -0.07877 -0.24749 -0.25898
|
|
190 14F-2 -0.21826 -0.21826 0.00000 0.00000 0.00000
|
|
191 14F+3 0.07895 -0.22088 0.19037 -0.12592 -0.12318
|
|
192 14F-3 0.22088 -0.07895 -0.22814 0.00728 0.23321
|
|
193 15G 0 -0.09360 -0.09360 -0.03404 0.01083 0.13298
|
|
194 15G+1 -0.01341 -0.05865 0.11790 -0.09603 0.07235
|
|
195 15G-1 -0.05865 -0.01341 0.15171 0.01021 0.09700
|
|
196 15G+2 0.08785 -0.08785 0.01678 0.05273 0.11894
|
|
197 15G-2 0.21848 0.21848 -0.06053 0.01927 -0.18711
|
|
198 15G+3 -0.03548 0.25573 0.00563 0.08204 -0.02734
|
|
199 15G-3 -0.25573 0.03548 0.04282 0.07020 -0.16336
|
|
200 15G+4 -0.01270 -0.01270 0.04027 -0.01282 -0.15734
|
|
201 15G-4 0.14527 -0.14527 -0.04876 -0.15320 0.03298
|
|
202 4 H 1S -0.01250 0.01250 0.00000 0.00000 0.00000
|
|
203 2S -0.33455 0.33455 0.00000 0.00000 0.00000
|
|
204 3S 4.10960 -4.10960 0.00000 0.00000 0.00000
|
|
205 4S 1.54081 -1.54081 0.00000 0.00000 0.00000
|
|
206 5S 0.15962 -0.15962 0.00000 0.00000 0.00000
|
|
207 6PX 0.17665 0.59526 0.15018 -0.68622 0.48474
|
|
208 6PY 0.59526 0.17665 -0.51919 -0.47317 0.00000
|
|
209 6PZ -0.17665 0.17665 0.66937 -0.21305 0.48474
|
|
210 7PX -0.10856 -0.88389 -0.24208 1.10612 -0.58007
|
|
211 7PY -0.88389 -0.10856 0.83689 0.76271 0.00000
|
|
212 7PZ 0.10856 -0.10856 -1.07897 0.34341 -0.58007
|
|
213 8PX -2.04796 0.53627 0.12649 -0.57796 -1.10477
|
|
214 8PY 0.53627 -2.04796 -0.43728 -0.39852 0.00000
|
|
215 8PZ 2.04796 -2.04796 0.56377 -0.17944 -1.10477
|
|
216 9PX -0.65742 0.36888 0.13355 -0.61024 -0.12749
|
|
217 9PY 0.36888 -0.65742 -0.46170 -0.42078 0.00000
|
|
218 9PZ 0.65742 -0.65742 0.59526 -0.18946 -0.12749
|
|
219 10D 0 -0.08399 0.08399 0.01661 -0.00529 0.26754
|
|
220 10D+1 0.23243 -0.06743 0.12792 0.11658 0.00000
|
|
221 10D-1 -0.06743 0.23243 -0.03700 0.16908 0.21287
|
|
222 10D+2 -0.14547 -0.14547 0.00529 0.01661 -0.15446
|
|
223 10D-2 0.06743 -0.06743 -0.16493 0.05249 0.21287
|
|
224 11D 0 0.47692 -0.47692 -0.53991 0.17184 -0.97789
|
|
225 11D+1 -0.97897 0.12205 -0.03078 -0.02805 0.00000
|
|
226 11D-1 0.12205 -0.97897 0.00890 -0.04068 -0.77514
|
|
227 11D+2 0.82605 0.82605 -0.17184 -0.53991 0.56459
|
|
228 11D-2 -0.12205 0.12205 0.03968 -0.01263 -0.77514
|
|
229 12D 0 0.21492 -0.21492 0.33492 -0.10660 -0.26755
|
|
230 12D+1 -0.58753 0.34426 -0.38851 -0.35407 0.00000
|
|
231 12D-1 0.34426 -0.58753 0.11238 -0.51349 -0.22809
|
|
232 12D+2 0.37225 0.37225 0.10660 0.33492 0.15447
|
|
233 12D-2 -0.34426 0.34426 0.50089 -0.15942 -0.22809
|
|
234 13F 0 0.02712 -0.02712 -0.11730 0.03733 -0.04195
|
|
235 13F+1 -0.19178 0.10497 0.23703 -0.02529 0.13315
|
|
236 13F-1 0.10497 -0.19178 -0.20804 0.11637 -0.27049
|
|
237 13F+2 0.26359 0.26359 -0.08676 -0.27258 0.13593
|
|
238 13F-2 -0.14914 0.14914 0.00000 0.00000 0.00000
|
|
239 13F+3 -0.18286 -0.13551 0.15032 0.13252 0.05008
|
|
240 13F-3 0.13551 0.18286 0.04607 -0.19502 0.20952
|
|
241 14F 0 -0.06930 0.06930 -0.19733 0.06281 -0.04480
|
|
242 14F+1 -0.21509 0.17109 -0.17347 -0.16778 0.23218
|
|
243 14F-1 0.17109 -0.21509 0.04458 -0.23718 -0.30107
|
|
244 14F+2 0.21839 0.21839 0.07877 0.24749 0.25898
|
|
245 14F-2 -0.21826 0.21826 0.00000 0.00000 0.00000
|
|
246 14F+3 -0.07895 -0.22088 -0.19037 0.12592 0.12318
|
|
247 14F-3 0.22088 0.07895 -0.22814 0.00728 0.23321
|
|
248 15G 0 -0.09360 0.09360 -0.03404 0.01083 0.13298
|
|
249 15G+1 -0.01341 0.05865 0.11790 -0.09603 0.07235
|
|
250 15G-1 0.05865 -0.01341 -0.15171 -0.01021 -0.09700
|
|
251 15G+2 0.08785 0.08785 0.01678 0.05273 0.11894
|
|
252 15G-2 -0.21848 0.21848 0.06053 -0.01927 0.18711
|
|
253 15G+3 -0.03548 -0.25573 0.00563 0.08204 -0.02734
|
|
254 15G-3 0.25573 0.03548 -0.04282 -0.07020 0.16336
|
|
255 15G+4 -0.01270 0.01270 0.04027 -0.01282 -0.15734
|
|
256 15G-4 -0.14527 -0.14527 0.04876 0.15320 -0.03298
|
|
257 5 H 1S 0.01250 -0.01250 0.00000 0.00000 0.00000
|
|
258 2S 0.33455 -0.33455 0.00000 0.00000 0.00000
|
|
259 3S -4.10960 4.10960 0.00000 0.00000 0.00000
|
|
260 4S -1.54081 1.54081 0.00000 0.00000 0.00000
|
|
261 5S -0.15962 0.15962 0.00000 0.00000 0.00000
|
|
262 6PX 0.17665 0.59526 -0.15018 0.68622 0.48474
|
|
263 6PY 0.59526 0.17665 0.51919 0.47317 0.00000
|
|
264 6PZ 0.17665 -0.17665 0.66937 -0.21305 -0.48474
|
|
265 7PX -0.10856 -0.88389 0.24208 -1.10612 -0.58007
|
|
266 7PY -0.88389 -0.10856 -0.83689 -0.76271 0.00000
|
|
267 7PZ -0.10856 0.10856 -1.07897 0.34341 0.58007
|
|
268 8PX -2.04796 0.53627 -0.12649 0.57796 -1.10477
|
|
269 8PY 0.53627 -2.04796 0.43728 0.39852 0.00000
|
|
270 8PZ -2.04796 2.04796 0.56377 -0.17944 1.10477
|
|
271 9PX -0.65742 0.36888 -0.13355 0.61024 -0.12749
|
|
272 9PY 0.36888 -0.65742 0.46170 0.42078 0.00000
|
|
273 9PZ -0.65742 0.65742 0.59526 -0.18946 0.12749
|
|
274 10D 0 0.08399 -0.08399 0.01661 -0.00529 -0.26754
|
|
275 10D+1 0.23243 -0.06743 -0.12792 -0.11658 0.00000
|
|
276 10D-1 -0.06743 0.23243 0.03700 -0.16908 0.21287
|
|
277 10D+2 0.14547 0.14547 0.00529 0.01661 0.15446
|
|
278 10D-2 -0.06743 0.06743 -0.16493 0.05249 -0.21287
|
|
279 11D 0 -0.47692 0.47692 -0.53991 0.17184 0.97789
|
|
280 11D+1 -0.97897 0.12205 0.03078 0.02805 0.00000
|
|
281 11D-1 0.12205 -0.97897 -0.00890 0.04068 -0.77514
|
|
282 11D+2 -0.82605 -0.82605 -0.17184 -0.53991 -0.56459
|
|
283 11D-2 0.12205 -0.12205 0.03968 -0.01263 0.77514
|
|
284 12D 0 -0.21492 0.21492 0.33492 -0.10660 0.26755
|
|
285 12D+1 -0.58753 0.34426 0.38851 0.35407 0.00000
|
|
286 12D-1 0.34426 -0.58753 -0.11238 0.51349 -0.22809
|
|
287 12D+2 -0.37225 -0.37225 0.10660 0.33492 -0.15447
|
|
288 12D-2 0.34426 -0.34426 0.50089 -0.15942 0.22809
|
|
289 13F 0 -0.02712 0.02712 -0.11730 0.03733 0.04195
|
|
290 13F+1 -0.19178 0.10497 -0.23703 0.02529 0.13315
|
|
291 13F-1 0.10497 -0.19178 0.20804 -0.11637 -0.27049
|
|
292 13F+2 -0.26359 -0.26359 -0.08676 -0.27258 -0.13593
|
|
293 13F-2 0.14914 -0.14914 0.00000 0.00000 0.00000
|
|
294 13F+3 -0.18286 -0.13551 -0.15032 -0.13252 0.05008
|
|
295 13F-3 0.13551 0.18286 -0.04607 0.19502 0.20952
|
|
296 14F 0 0.06930 -0.06930 -0.19733 0.06281 0.04480
|
|
297 14F+1 -0.21509 0.17109 0.17347 0.16778 0.23218
|
|
298 14F-1 0.17109 -0.21509 -0.04458 0.23718 -0.30107
|
|
299 14F+2 -0.21839 -0.21839 0.07877 0.24749 -0.25898
|
|
300 14F-2 0.21826 -0.21826 0.00000 0.00000 0.00000
|
|
301 14F+3 -0.07895 -0.22088 0.19037 -0.12592 0.12318
|
|
302 14F-3 0.22088 0.07895 0.22814 -0.00728 0.23321
|
|
303 15G 0 0.09360 -0.09360 -0.03404 0.01083 -0.13298
|
|
304 15G+1 -0.01341 0.05865 -0.11790 0.09603 0.07235
|
|
305 15G-1 0.05865 -0.01341 0.15171 0.01021 -0.09700
|
|
306 15G+2 -0.08785 -0.08785 0.01678 0.05273 -0.11894
|
|
307 15G-2 0.21848 -0.21848 0.06053 -0.01927 -0.18711
|
|
308 15G+3 -0.03548 -0.25573 -0.00563 -0.08204 -0.02734
|
|
309 15G-3 0.25573 0.03548 0.04282 0.07020 0.16336
|
|
310 15G+4 0.01270 -0.01270 0.04027 -0.01282 0.15734
|
|
311 15G-4 0.14527 0.14527 0.04876 0.15320 0.03298
|
|
301 302 303 304 305
|
|
(T1)--V (T1)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 18.63571 18.63571 18.95411 18.95411 18.95411
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 1.32393 0.00000
|
|
8 7PY 0.00000 0.00000 1.32393 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 1.32393
|
|
10 8PX 0.00000 0.00000 0.00000 -5.67770 0.00000
|
|
11 8PY 0.00000 0.00000 -5.67770 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 -5.67770
|
|
13 9PX 0.00000 0.00000 0.00000 -8.01858 0.00000
|
|
14 9PY 0.00000 0.00000 -8.01858 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 -8.01858
|
|
16 10PX 0.00000 0.00000 0.00000 -5.67438 0.00000
|
|
17 10PY 0.00000 0.00000 -5.67438 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 -5.67438
|
|
19 11PX 0.00000 0.00000 0.00000 -0.26272 0.00000
|
|
20 11PY 0.00000 0.00000 -0.26272 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.26272
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.73822 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.73822 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 0.73822
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 -4.26975 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 -4.26975 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 -4.26975
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 -4.08695 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 -4.08695 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 -4.08695
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 -1.54328 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 -1.54328 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 -1.54328
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.84290
|
|
43 16F+1 -0.13159 0.00000 0.00000 -0.51617 0.00000
|
|
44 16F-1 0.00000 0.00000 -0.51617 0.00000 0.00000
|
|
45 16F+2 0.00000 -0.16645 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 -0.10193 0.00000 0.00000 0.66637 0.00000
|
|
48 16F-3 0.00000 0.00000 -0.66637 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.60999
|
|
50 17F+1 2.78780 0.00000 0.00000 -0.37354 0.00000
|
|
51 17F-1 0.00000 0.00000 -0.37354 0.00000 0.00000
|
|
52 17F+2 0.00000 3.52632 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 2.15942 0.00000 0.00000 0.48224 0.00000
|
|
55 17F-3 0.00000 0.00000 -0.48224 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00810
|
|
57 18F+1 0.47316 0.00000 0.00000 -0.00496 0.00000
|
|
58 18F-1 0.00000 0.00000 -0.00496 0.00000 0.00000
|
|
59 18F+2 0.00000 0.59850 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.36650 0.00000 0.00000 0.00641 0.00000
|
|
62 18F-3 0.00000 0.00000 -0.00641 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 -0.01821 0.00000 0.00000
|
|
65 19G-1 0.79793 0.00000 0.00000 -0.01821 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 0.05151
|
|
68 19G+3 0.00000 0.00000 -0.04819 0.00000 0.00000
|
|
69 19G-3 0.30159 0.00000 0.00000 0.04819 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.85302 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 -0.29900 0.00000 0.00000
|
|
74 20G-1 1.51647 0.00000 0.00000 -0.29900 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 0.84570
|
|
77 20G+3 0.00000 0.00000 -0.79108 0.00000 0.00000
|
|
78 20G-3 0.57317 0.00000 0.00000 0.79108 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 1.62118 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 -0.36461
|
|
82 21H+1 0.26465 0.00000 0.00000 -0.23341 0.00000
|
|
83 21H-1 0.00000 0.00000 -0.23341 0.00000 0.00000
|
|
84 21H+2 0.00000 -0.40011 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 -0.12251 0.00000 0.00000 0.11165 0.00000
|
|
87 21H-3 0.00000 0.00000 -0.11165 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 -0.09932
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 -0.27393 0.00000 0.00000 -0.27542 0.00000
|
|
91 21H-5 0.00000 0.00000 -0.27542 0.00000 0.00000
|
|
92 2 H 1S 0.00000 0.00000 0.14977 0.14977 0.14977
|
|
93 2S 0.00000 0.00000 -2.47496 -2.47496 -2.47496
|
|
94 3S 0.00000 0.00000 8.42279 8.42279 8.42279
|
|
95 4S 0.00000 0.00000 4.35302 4.35302 4.35302
|
|
96 5S 0.00000 0.00000 0.01568 0.01568 0.01568
|
|
97 6PX 0.00000 0.48474 0.01277 0.24060 0.01277
|
|
98 6PY -0.48474 -0.48474 0.24060 0.01277 0.01277
|
|
99 6PZ 0.48474 0.00000 0.01277 0.01277 0.24060
|
|
100 7PX 0.00000 -0.58007 0.58865 0.26500 0.58865
|
|
101 7PY 0.58007 0.58007 0.26500 0.58865 0.58865
|
|
102 7PZ -0.58007 0.00000 0.58865 0.58865 0.26500
|
|
103 8PX 0.00000 -1.10477 -3.09951 -3.67874 -3.09951
|
|
104 8PY 1.10477 1.10477 -3.67874 -3.09951 -3.09951
|
|
105 8PZ -1.10477 0.00000 -3.09951 -3.09951 -3.67874
|
|
106 9PX 0.00000 -0.12749 -1.51407 -1.46672 -1.51407
|
|
107 9PY 0.12749 0.12749 -1.46672 -1.51407 -1.51407
|
|
108 9PZ -0.12749 0.00000 -1.51407 -1.51407 -1.46672
|
|
109 10D 0 -0.26754 0.00000 0.04533 0.04533 -0.09066
|
|
110 10D+1 -0.21287 -0.21287 -0.39699 -0.43880 -0.43880
|
|
111 10D-1 0.00000 0.21287 -0.43880 -0.39699 -0.43880
|
|
112 10D+2 -0.15446 -0.30892 0.07851 -0.07851 0.00000
|
|
113 10D-2 0.21287 0.00000 -0.43880 -0.43880 -0.39699
|
|
114 11D 0 0.97789 0.00000 -0.20178 -0.20178 0.40356
|
|
115 11D+1 0.77514 0.77514 0.98571 1.27090 1.27090
|
|
116 11D-1 0.00000 -0.77514 1.27090 0.98571 1.27090
|
|
117 11D+2 0.56459 1.12917 -0.34950 0.34950 0.00000
|
|
118 11D-2 -0.77514 0.00000 1.27090 1.27090 0.98571
|
|
119 12D 0 0.26755 0.00000 -0.10448 -0.10448 0.20896
|
|
120 12D+1 0.22809 0.22809 1.01183 0.95308 0.95308
|
|
121 12D-1 0.00000 -0.22809 0.95308 1.01183 0.95308
|
|
122 12D+2 0.15447 0.30895 -0.18097 0.18097 0.00000
|
|
123 12D-2 -0.22809 0.00000 0.95308 0.95308 1.01183
|
|
124 13F 0 -0.04195 0.00000 0.16256 0.16256 0.11216
|
|
125 13F+1 -0.27049 -0.08178 -0.02219 -0.06868 -0.17691
|
|
126 13F-1 -0.13315 0.08178 -0.06868 -0.02219 -0.17691
|
|
127 13F+2 -0.13593 -0.34214 0.09786 -0.09786 0.00000
|
|
128 13F-2 0.00000 0.00000 -0.25906 -0.25906 -0.25906
|
|
129 13F+3 -0.20952 -0.11640 0.18844 0.08867 0.06859
|
|
130 13F-3 0.05008 -0.11640 -0.08867 -0.18844 -0.06859
|
|
131 14F 0 -0.04480 0.00000 0.38594 0.38594 0.17865
|
|
132 14F+1 -0.30107 -0.17731 -0.16863 -0.10940 -0.30405
|
|
133 14F-1 -0.23218 0.17731 -0.10940 -0.16863 -0.30405
|
|
134 14F+2 -0.25898 -0.38083 0.08565 -0.08565 0.00000
|
|
135 14F-2 0.00000 0.00000 -0.63088 -0.63088 -0.63088
|
|
136 14F+3 -0.23321 -0.19402 0.35756 0.14124 0.25266
|
|
137 14F-3 0.12318 -0.19402 -0.14124 -0.35756 -0.25266
|
|
138 15G 0 -0.13298 0.00000 -0.16021 -0.16021 -0.20924
|
|
139 15G+1 0.09700 0.03530 -0.09880 -0.14004 0.02820
|
|
140 15G-1 0.07235 -0.03530 -0.14004 -0.09880 0.02820
|
|
141 15G+2 0.11894 0.23788 -0.04386 0.04386 0.00000
|
|
142 15G-2 0.18711 0.00000 0.15815 0.15815 0.27943
|
|
143 15G+3 0.16336 0.18668 -0.26139 -0.11614 -0.17973
|
|
144 15G-3 0.02734 0.18668 0.11614 0.26139 0.17973
|
|
145 15G+4 0.15734 0.00000 -0.16855 -0.16855 -0.11054
|
|
146 15G-4 0.03298 0.07734 -0.08993 0.08993 0.00000
|
|
147 3 H 1S 0.00000 0.00000 -0.14977 -0.14977 0.14977
|
|
148 2S 0.00000 0.00000 2.47496 2.47496 -2.47496
|
|
149 3S 0.00000 0.00000 -8.42279 -8.42279 8.42279
|
|
150 4S 0.00000 0.00000 -4.35302 -4.35302 4.35302
|
|
151 5S 0.00000 0.00000 -0.01568 -0.01568 0.01568
|
|
152 6PX 0.00000 -0.48474 0.01277 0.24060 -0.01277
|
|
153 6PY -0.48474 0.48474 0.24060 0.01277 -0.01277
|
|
154 6PZ -0.48474 0.00000 -0.01277 -0.01277 0.24060
|
|
155 7PX 0.00000 0.58007 0.58865 0.26500 -0.58865
|
|
156 7PY 0.58007 -0.58007 0.26500 0.58865 -0.58865
|
|
157 7PZ 0.58007 0.00000 -0.58865 -0.58865 0.26500
|
|
158 8PX 0.00000 1.10477 -3.09951 -3.67874 3.09951
|
|
159 8PY 1.10477 -1.10477 -3.67874 -3.09951 3.09951
|
|
160 8PZ 1.10477 0.00000 3.09951 3.09951 -3.67874
|
|
161 9PX 0.00000 0.12749 -1.51407 -1.46672 1.51407
|
|
162 9PY 0.12749 -0.12749 -1.46672 -1.51407 1.51407
|
|
163 9PZ 0.12749 0.00000 1.51407 1.51407 -1.46672
|
|
164 10D 0 0.26754 0.00000 -0.04533 -0.04533 -0.09066
|
|
165 10D+1 -0.21287 0.21287 -0.39699 -0.43880 0.43880
|
|
166 10D-1 0.00000 -0.21287 -0.43880 -0.39699 0.43880
|
|
167 10D+2 0.15446 -0.30892 -0.07851 0.07851 0.00000
|
|
168 10D-2 -0.21287 0.00000 0.43880 0.43880 -0.39699
|
|
169 11D 0 -0.97789 0.00000 0.20178 0.20178 0.40356
|
|
170 11D+1 0.77514 -0.77514 0.98571 1.27090 -1.27090
|
|
171 11D-1 0.00000 0.77514 1.27090 0.98571 -1.27090
|
|
172 11D+2 -0.56459 1.12917 0.34950 -0.34950 0.00000
|
|
173 11D-2 0.77514 0.00000 -1.27090 -1.27090 0.98571
|
|
174 12D 0 -0.26755 0.00000 0.10448 0.10448 0.20896
|
|
175 12D+1 0.22809 -0.22809 1.01183 0.95308 -0.95308
|
|
176 12D-1 0.00000 0.22809 0.95308 1.01183 -0.95308
|
|
177 12D+2 -0.15447 0.30895 0.18097 -0.18097 0.00000
|
|
178 12D-2 0.22809 0.00000 -0.95308 -0.95308 1.01183
|
|
179 13F 0 0.04195 0.00000 -0.16256 -0.16256 0.11216
|
|
180 13F+1 -0.27049 0.08178 -0.02219 -0.06868 0.17691
|
|
181 13F-1 -0.13315 -0.08178 -0.06868 -0.02219 0.17691
|
|
182 13F+2 0.13593 -0.34214 -0.09786 0.09786 0.00000
|
|
183 13F-2 0.00000 0.00000 0.25906 0.25906 -0.25906
|
|
184 13F+3 -0.20952 0.11640 0.18844 0.08867 -0.06859
|
|
185 13F-3 0.05008 0.11640 -0.08867 -0.18844 0.06859
|
|
186 14F 0 0.04480 0.00000 -0.38594 -0.38594 0.17865
|
|
187 14F+1 -0.30107 0.17731 -0.16863 -0.10940 0.30405
|
|
188 14F-1 -0.23218 -0.17731 -0.10940 -0.16863 0.30405
|
|
189 14F+2 0.25898 -0.38083 -0.08565 0.08565 0.00000
|
|
190 14F-2 0.00000 0.00000 0.63088 0.63088 -0.63088
|
|
191 14F+3 -0.23321 0.19402 0.35756 0.14124 -0.25266
|
|
192 14F-3 0.12318 0.19402 -0.14124 -0.35756 0.25266
|
|
193 15G 0 0.13298 0.00000 0.16021 0.16021 -0.20924
|
|
194 15G+1 0.09700 -0.03530 -0.09880 -0.14004 -0.02820
|
|
195 15G-1 0.07235 0.03530 -0.14004 -0.09880 -0.02820
|
|
196 15G+2 -0.11894 0.23788 0.04386 -0.04386 0.00000
|
|
197 15G-2 -0.18711 0.00000 -0.15815 -0.15815 0.27943
|
|
198 15G+3 0.16336 -0.18668 -0.26139 -0.11614 0.17973
|
|
199 15G-3 0.02734 -0.18668 0.11614 0.26139 -0.17973
|
|
200 15G+4 -0.15734 0.00000 0.16855 0.16855 -0.11054
|
|
201 15G-4 -0.03298 0.07734 0.08993 -0.08993 0.00000
|
|
202 4 H 1S 0.00000 0.00000 -0.14977 0.14977 -0.14977
|
|
203 2S 0.00000 0.00000 2.47496 -2.47496 2.47496
|
|
204 3S 0.00000 0.00000 -8.42279 8.42279 -8.42279
|
|
205 4S 0.00000 0.00000 -4.35302 4.35302 -4.35302
|
|
206 5S 0.00000 0.00000 -0.01568 0.01568 -0.01568
|
|
207 6PX 0.00000 -0.48474 -0.01277 0.24060 -0.01277
|
|
208 6PY 0.48474 -0.48474 0.24060 -0.01277 0.01277
|
|
209 6PZ -0.48474 0.00000 0.01277 -0.01277 0.24060
|
|
210 7PX 0.00000 0.58007 -0.58865 0.26500 -0.58865
|
|
211 7PY -0.58007 0.58007 0.26500 -0.58865 0.58865
|
|
212 7PZ 0.58007 0.00000 0.58865 -0.58865 0.26500
|
|
213 8PX 0.00000 1.10477 3.09951 -3.67874 3.09951
|
|
214 8PY -1.10477 1.10477 -3.67874 3.09951 -3.09951
|
|
215 8PZ 1.10477 0.00000 -3.09951 3.09951 -3.67874
|
|
216 9PX 0.00000 0.12749 1.51407 -1.46672 1.51407
|
|
217 9PY -0.12749 0.12749 -1.46672 1.51407 -1.51407
|
|
218 9PZ 0.12749 0.00000 -1.51407 1.51407 -1.46672
|
|
219 10D 0 -0.26754 0.00000 -0.04533 0.04533 0.09066
|
|
220 10D+1 0.21287 -0.21287 -0.39699 0.43880 -0.43880
|
|
221 10D-1 0.00000 -0.21287 0.43880 -0.39699 0.43880
|
|
222 10D+2 -0.15446 0.30892 -0.07851 -0.07851 0.00000
|
|
223 10D-2 -0.21287 0.00000 -0.43880 0.43880 -0.39699
|
|
224 11D 0 0.97789 0.00000 0.20178 -0.20178 -0.40356
|
|
225 11D+1 -0.77514 0.77514 0.98571 -1.27090 1.27090
|
|
226 11D-1 0.00000 0.77514 -1.27090 0.98571 -1.27090
|
|
227 11D+2 0.56459 -1.12917 0.34950 0.34950 0.00000
|
|
228 11D-2 0.77514 0.00000 1.27090 -1.27090 0.98571
|
|
229 12D 0 0.26755 0.00000 0.10448 -0.10448 -0.20896
|
|
230 12D+1 -0.22809 0.22809 1.01183 -0.95308 0.95308
|
|
231 12D-1 0.00000 0.22809 -0.95308 1.01183 -0.95308
|
|
232 12D+2 0.15447 -0.30895 0.18097 0.18097 0.00000
|
|
233 12D-2 0.22809 0.00000 0.95308 -0.95308 1.01183
|
|
234 13F 0 0.04195 0.00000 0.16256 -0.16256 0.11216
|
|
235 13F+1 -0.27049 0.08178 0.02219 -0.06868 0.17691
|
|
236 13F-1 0.13315 0.08178 -0.06868 0.02219 -0.17691
|
|
237 13F+2 0.13593 -0.34214 0.09786 0.09786 0.00000
|
|
238 13F-2 0.00000 0.00000 0.25906 -0.25906 0.25906
|
|
239 13F+3 -0.20952 0.11640 -0.18844 0.08867 -0.06859
|
|
240 13F-3 -0.05008 -0.11640 -0.08867 0.18844 -0.06859
|
|
241 14F 0 0.04480 0.00000 0.38594 -0.38594 0.17865
|
|
242 14F+1 -0.30107 0.17731 0.16863 -0.10940 0.30405
|
|
243 14F-1 0.23218 0.17731 -0.10940 0.16863 -0.30405
|
|
244 14F+2 0.25898 -0.38083 0.08565 0.08565 0.00000
|
|
245 14F-2 0.00000 0.00000 0.63088 -0.63088 0.63088
|
|
246 14F+3 -0.23321 0.19402 -0.35756 0.14124 -0.25266
|
|
247 14F-3 -0.12318 -0.19402 -0.14124 0.35756 -0.25266
|
|
248 15G 0 -0.13298 0.00000 0.16021 -0.16021 0.20924
|
|
249 15G+1 -0.09700 0.03530 -0.09880 0.14004 0.02820
|
|
250 15G-1 0.07235 0.03530 0.14004 -0.09880 -0.02820
|
|
251 15G+2 0.11894 -0.23788 0.04386 0.04386 0.00000
|
|
252 15G-2 -0.18711 0.00000 0.15815 -0.15815 0.27943
|
|
253 15G+3 -0.16336 0.18668 -0.26139 0.11614 -0.17973
|
|
254 15G-3 0.02734 -0.18668 -0.11614 0.26139 -0.17973
|
|
255 15G+4 0.15734 0.00000 0.16855 -0.16855 0.11054
|
|
256 15G-4 -0.03298 0.07734 -0.08993 -0.08993 0.00000
|
|
257 5 H 1S 0.00000 0.00000 0.14977 -0.14977 -0.14977
|
|
258 2S 0.00000 0.00000 -2.47496 2.47496 2.47496
|
|
259 3S 0.00000 0.00000 8.42279 -8.42279 -8.42279
|
|
260 4S 0.00000 0.00000 4.35302 -4.35302 -4.35302
|
|
261 5S 0.00000 0.00000 0.01568 -0.01568 -0.01568
|
|
262 6PX 0.00000 0.48474 -0.01277 0.24060 0.01277
|
|
263 6PY 0.48474 0.48474 0.24060 -0.01277 -0.01277
|
|
264 6PZ 0.48474 0.00000 -0.01277 0.01277 0.24060
|
|
265 7PX 0.00000 -0.58007 -0.58865 0.26500 0.58865
|
|
266 7PY -0.58007 -0.58007 0.26500 -0.58865 -0.58865
|
|
267 7PZ -0.58007 0.00000 -0.58865 0.58865 0.26500
|
|
268 8PX 0.00000 -1.10477 3.09951 -3.67874 -3.09951
|
|
269 8PY -1.10477 -1.10477 -3.67874 3.09951 3.09951
|
|
270 8PZ -1.10477 0.00000 3.09951 -3.09951 -3.67874
|
|
271 9PX 0.00000 -0.12749 1.51407 -1.46672 -1.51407
|
|
272 9PY -0.12749 -0.12749 -1.46672 1.51407 1.51407
|
|
273 9PZ -0.12749 0.00000 1.51407 -1.51407 -1.46672
|
|
274 10D 0 0.26754 0.00000 0.04533 -0.04533 0.09066
|
|
275 10D+1 0.21287 0.21287 -0.39699 0.43880 0.43880
|
|
276 10D-1 0.00000 0.21287 0.43880 -0.39699 -0.43880
|
|
277 10D+2 0.15446 0.30892 0.07851 0.07851 0.00000
|
|
278 10D-2 0.21287 0.00000 0.43880 -0.43880 -0.39699
|
|
279 11D 0 -0.97789 0.00000 -0.20178 0.20178 -0.40356
|
|
280 11D+1 -0.77514 -0.77514 0.98571 -1.27090 -1.27090
|
|
281 11D-1 0.00000 -0.77514 -1.27090 0.98571 1.27090
|
|
282 11D+2 -0.56459 -1.12917 -0.34950 -0.34950 0.00000
|
|
283 11D-2 -0.77514 0.00000 -1.27090 1.27090 0.98571
|
|
284 12D 0 -0.26755 0.00000 -0.10448 0.10448 -0.20896
|
|
285 12D+1 -0.22809 -0.22809 1.01183 -0.95308 -0.95308
|
|
286 12D-1 0.00000 -0.22809 -0.95308 1.01183 0.95308
|
|
287 12D+2 -0.15447 -0.30895 -0.18097 -0.18097 0.00000
|
|
288 12D-2 -0.22809 0.00000 -0.95308 0.95308 1.01183
|
|
289 13F 0 -0.04195 0.00000 -0.16256 0.16256 0.11216
|
|
290 13F+1 -0.27049 -0.08178 0.02219 -0.06868 -0.17691
|
|
291 13F-1 0.13315 -0.08178 -0.06868 0.02219 0.17691
|
|
292 13F+2 -0.13593 -0.34214 -0.09786 -0.09786 0.00000
|
|
293 13F-2 0.00000 0.00000 -0.25906 0.25906 0.25906
|
|
294 13F+3 -0.20952 -0.11640 -0.18844 0.08867 0.06859
|
|
295 13F-3 -0.05008 0.11640 -0.08867 0.18844 0.06859
|
|
296 14F 0 -0.04480 0.00000 -0.38594 0.38594 0.17865
|
|
297 14F+1 -0.30107 -0.17731 0.16863 -0.10940 -0.30405
|
|
298 14F-1 0.23218 -0.17731 -0.10940 0.16863 0.30405
|
|
299 14F+2 -0.25898 -0.38083 -0.08565 -0.08565 0.00000
|
|
300 14F-2 0.00000 0.00000 -0.63088 0.63088 0.63088
|
|
301 14F+3 -0.23321 -0.19402 -0.35756 0.14124 0.25266
|
|
302 14F-3 -0.12318 0.19402 -0.14124 0.35756 0.25266
|
|
303 15G 0 0.13298 0.00000 -0.16021 0.16021 0.20924
|
|
304 15G+1 -0.09700 -0.03530 -0.09880 0.14004 -0.02820
|
|
305 15G-1 0.07235 -0.03530 0.14004 -0.09880 0.02820
|
|
306 15G+2 -0.11894 -0.23788 -0.04386 -0.04386 0.00000
|
|
307 15G-2 0.18711 0.00000 -0.15815 0.15815 0.27943
|
|
308 15G+3 -0.16336 -0.18668 -0.26139 0.11614 0.17973
|
|
309 15G-3 0.02734 0.18668 -0.11614 0.26139 0.17973
|
|
310 15G+4 -0.15734 0.00000 -0.16855 0.16855 0.11054
|
|
311 15G-4 0.03298 0.07734 0.08993 0.08993 0.00000
|
|
306 307 308 309 310
|
|
(A1)--V (A1)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 19.12525 20.84862 20.86019 20.86019 20.86019
|
|
1 1 C 1S -0.11453 -0.13977 0.00000 0.00000 0.00000
|
|
2 2S -1.01463 0.17834 0.00000 0.00000 0.00000
|
|
3 3S -9.88921 0.55627 0.00000 0.00000 0.00000
|
|
4 4S 27.15772 5.45170 0.00000 0.00000 0.00000
|
|
5 5S 31.38909 3.61247 0.00000 0.00000 0.00000
|
|
6 6S 5.91488 1.91551 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 -0.09923
|
|
8 7PY 0.00000 0.00000 -0.09923 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 -0.09923 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 -2.86220
|
|
11 8PY 0.00000 0.00000 -2.86220 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 -2.86220 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 7.84547
|
|
14 9PY 0.00000 0.00000 7.84547 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 7.84547 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 3.65386
|
|
17 10PY 0.00000 0.00000 3.65386 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 3.65386 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 -0.02755
|
|
20 11PY 0.00000 0.00000 -0.02755 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 -0.02755 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 -0.67557 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 -0.67557
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 -0.67557 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.43878 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.43878
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.43878 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 4.30178 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 4.30178
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 4.30178 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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|
|
284 12D 0 0.00000 0.00000 -0.09459 -0.18918 0.09459
|
|
285 12D+1 -1.30213 -0.58122 0.30467 -0.44634 -0.44634
|
|
286 12D-1 1.30213 0.58122 -0.44634 0.44634 0.30467
|
|
287 12D+2 0.00000 0.00000 -0.16383 0.00000 -0.16383
|
|
288 12D-2 1.30213 0.58122 -0.44634 0.30467 0.44634
|
|
289 13F 0 0.18226 -0.06118 0.11316 -0.09850 -0.11316
|
|
290 13F+1 -0.11161 0.03746 -0.11570 0.02289 0.06032
|
|
291 13F-1 0.11161 -0.03746 0.06032 -0.02289 -0.11570
|
|
292 13F+2 0.00000 0.00000 -0.05870 0.00000 -0.05870
|
|
293 13F-2 0.35346 -0.13325 0.21992 -0.21992 -0.21992
|
|
294 13F+3 0.14409 -0.04836 0.05352 -0.12541 -0.07787
|
|
295 13F-3 0.14409 -0.04836 0.07787 -0.12541 -0.05352
|
|
296 14F 0 0.42984 0.14389 -0.13776 0.08982 0.13776
|
|
297 14F+1 -0.26322 -0.08812 0.05894 -0.10977 -0.05500
|
|
298 14F-1 0.26322 0.08812 -0.05500 0.10977 0.05894
|
|
299 14F+2 0.00000 0.00000 -0.03215 0.00000 -0.03215
|
|
300 14F-2 0.68158 0.15993 -0.27678 0.27678 0.27678
|
|
301 14F+3 0.33982 0.11376 -0.12859 0.08922 0.07101
|
|
302 14F-3 0.33982 0.11376 -0.07101 0.08922 0.12859
|
|
303 15G 0 0.21968 0.04261 0.04049 -0.00215 -0.04049
|
|
304 15G+1 0.07075 -0.01468 -0.00300 -0.02020 -0.00590
|
|
305 15G-1 -0.07075 0.01468 -0.00590 0.02020 -0.00300
|
|
306 15G+2 0.00000 0.00000 -0.03429 0.00000 -0.03429
|
|
307 15G-2 0.20012 -0.04153 0.03690 0.00849 -0.03690
|
|
308 15G+3 0.18719 -0.03885 -0.00794 -0.03182 -0.03722
|
|
309 15G-3 0.18719 -0.03885 0.03722 -0.03182 0.00794
|
|
310 15G+4 0.18567 0.03602 0.00830 -0.05366 -0.00830
|
|
311 15G-4 0.00000 0.00000 0.00764 0.00000 0.00764
|
|
311
|
|
(A1)--V
|
|
Eigenvalues -- 43.12644
|
|
1 1 C 1S -2.96028
|
|
2 2S -6.67544
|
|
3 3S -12.15887
|
|
4 4S 13.62926
|
|
5 5S 34.63540
|
|
6 6S 6.63568
|
|
7 7PX 0.00000
|
|
8 7PY 0.00000
|
|
9 7PZ 0.00000
|
|
10 8PX 0.00000
|
|
11 8PY 0.00000
|
|
12 8PZ 0.00000
|
|
13 9PX 0.00000
|
|
14 9PY 0.00000
|
|
15 9PZ 0.00000
|
|
16 10PX 0.00000
|
|
17 10PY 0.00000
|
|
18 10PZ 0.00000
|
|
19 11PX 0.00000
|
|
20 11PY 0.00000
|
|
21 11PZ 0.00000
|
|
22 12D 0 0.00000
|
|
23 12D+1 0.00000
|
|
24 12D-1 0.00000
|
|
25 12D+2 0.00000
|
|
26 12D-2 0.00000
|
|
27 13D 0 0.00000
|
|
28 13D+1 0.00000
|
|
29 13D-1 0.00000
|
|
30 13D+2 0.00000
|
|
31 13D-2 0.00000
|
|
32 14D 0 0.00000
|
|
33 14D+1 0.00000
|
|
34 14D-1 0.00000
|
|
35 14D+2 0.00000
|
|
36 14D-2 0.00000
|
|
37 15D 0 0.00000
|
|
38 15D+1 0.00000
|
|
39 15D-1 0.00000
|
|
40 15D+2 0.00000
|
|
41 15D-2 0.00000
|
|
42 16F 0 0.00000
|
|
43 16F+1 0.00000
|
|
44 16F-1 0.00000
|
|
45 16F+2 0.00000
|
|
46 16F-2 -0.01214
|
|
47 16F+3 0.00000
|
|
48 16F-3 0.00000
|
|
49 17F 0 0.00000
|
|
50 17F+1 0.00000
|
|
51 17F-1 0.00000
|
|
52 17F+2 0.00000
|
|
53 17F-2 3.38583
|
|
54 17F+3 0.00000
|
|
55 17F-3 0.00000
|
|
56 18F 0 0.00000
|
|
57 18F+1 0.00000
|
|
58 18F-1 0.00000
|
|
59 18F+2 0.00000
|
|
60 18F-2 1.85924
|
|
61 18F+3 0.00000
|
|
62 18F-3 0.00000
|
|
63 19G 0 -0.27515
|
|
64 19G+1 0.00000
|
|
65 19G-1 0.00000
|
|
66 19G+2 0.00000
|
|
67 19G-2 0.00000
|
|
68 19G+3 0.00000
|
|
69 19G-3 0.00000
|
|
70 19G+4 -0.23254
|
|
71 19G-4 0.00000
|
|
72 20G 0 -0.44620
|
|
73 20G+1 0.00000
|
|
74 20G-1 0.00000
|
|
75 20G+2 0.00000
|
|
76 20G-2 0.00000
|
|
77 20G+3 0.00000
|
|
78 20G-3 0.00000
|
|
79 20G+4 -0.37710
|
|
80 20G-4 0.00000
|
|
81 21H 0 0.00000
|
|
82 21H+1 0.00000
|
|
83 21H-1 0.00000
|
|
84 21H+2 0.00000
|
|
85 21H-2 0.00000
|
|
86 21H+3 0.00000
|
|
87 21H-3 0.00000
|
|
88 21H+4 0.00000
|
|
89 21H-4 0.00000
|
|
90 21H+5 0.00000
|
|
91 21H-5 0.00000
|
|
92 2 H 1S 0.15368
|
|
93 2S 0.48943
|
|
94 3S -9.60948
|
|
95 4S -5.04624
|
|
96 5S -0.25559
|
|
97 6PX -0.06699
|
|
98 6PY -0.06699
|
|
99 6PZ -0.06699
|
|
100 7PX 0.09051
|
|
101 7PY 0.09051
|
|
102 7PZ 0.09051
|
|
103 8PX 2.96340
|
|
104 8PY 2.96340
|
|
105 8PZ 2.96340
|
|
106 9PX 1.63677
|
|
107 9PY 1.63677
|
|
108 9PZ 1.63677
|
|
109 10D 0 0.00000
|
|
110 10D+1 0.05783
|
|
111 10D-1 0.05783
|
|
112 10D+2 0.00000
|
|
113 10D-2 0.05783
|
|
114 11D 0 0.00000
|
|
115 11D+1 -0.68754
|
|
116 11D-1 -0.68754
|
|
117 11D+2 0.00000
|
|
118 11D-2 -0.68754
|
|
119 12D 0 0.00000
|
|
120 12D+1 -0.74205
|
|
121 12D-1 -0.74205
|
|
122 12D+2 0.00000
|
|
123 12D-2 -0.74205
|
|
124 13F 0 -0.04569
|
|
125 13F+1 0.02798
|
|
126 13F-1 0.02798
|
|
127 13F+2 0.00000
|
|
128 13F-2 0.09646
|
|
129 13F+3 -0.03612
|
|
130 13F-3 0.03612
|
|
131 14F 0 -0.15314
|
|
132 14F+1 0.09378
|
|
133 14F-1 0.09378
|
|
134 14F+2 0.00000
|
|
135 14F-2 0.26574
|
|
136 14F+3 -0.12107
|
|
137 14F-3 0.12107
|
|
138 15G 0 0.00160
|
|
139 15G+1 -0.00137
|
|
140 15G-1 -0.00137
|
|
141 15G+2 0.00000
|
|
142 15G-2 0.00387
|
|
143 15G+3 -0.00362
|
|
144 15G-3 0.00362
|
|
145 15G+4 0.00136
|
|
146 15G-4 0.00000
|
|
147 3 H 1S 0.15368
|
|
148 2S 0.48943
|
|
149 3S -9.60948
|
|
150 4S -5.04624
|
|
151 5S -0.25559
|
|
152 6PX 0.06699
|
|
153 6PY 0.06699
|
|
154 6PZ -0.06699
|
|
155 7PX -0.09051
|
|
156 7PY -0.09051
|
|
157 7PZ 0.09051
|
|
158 8PX -2.96340
|
|
159 8PY -2.96340
|
|
160 8PZ 2.96340
|
|
161 9PX -1.63677
|
|
162 9PY -1.63677
|
|
163 9PZ 1.63677
|
|
164 10D 0 0.00000
|
|
165 10D+1 -0.05783
|
|
166 10D-1 -0.05783
|
|
167 10D+2 0.00000
|
|
168 10D-2 0.05783
|
|
169 11D 0 0.00000
|
|
170 11D+1 0.68754
|
|
171 11D-1 0.68754
|
|
172 11D+2 0.00000
|
|
173 11D-2 -0.68754
|
|
174 12D 0 0.00000
|
|
175 12D+1 0.74205
|
|
176 12D-1 0.74205
|
|
177 12D+2 0.00000
|
|
178 12D-2 -0.74205
|
|
179 13F 0 -0.04569
|
|
180 13F+1 -0.02798
|
|
181 13F-1 -0.02798
|
|
182 13F+2 0.00000
|
|
183 13F-2 0.09646
|
|
184 13F+3 0.03612
|
|
185 13F-3 -0.03612
|
|
186 14F 0 -0.15314
|
|
187 14F+1 -0.09378
|
|
188 14F-1 -0.09378
|
|
189 14F+2 0.00000
|
|
190 14F-2 0.26574
|
|
191 14F+3 0.12107
|
|
192 14F-3 -0.12107
|
|
193 15G 0 0.00160
|
|
194 15G+1 0.00137
|
|
195 15G-1 0.00137
|
|
196 15G+2 0.00000
|
|
197 15G-2 0.00387
|
|
198 15G+3 0.00362
|
|
199 15G-3 -0.00362
|
|
200 15G+4 0.00136
|
|
201 15G-4 0.00000
|
|
202 4 H 1S 0.15368
|
|
203 2S 0.48943
|
|
204 3S -9.60948
|
|
205 4S -5.04624
|
|
206 5S -0.25559
|
|
207 6PX -0.06699
|
|
208 6PY 0.06699
|
|
209 6PZ 0.06699
|
|
210 7PX 0.09051
|
|
211 7PY -0.09051
|
|
212 7PZ -0.09051
|
|
213 8PX 2.96340
|
|
214 8PY -2.96340
|
|
215 8PZ -2.96340
|
|
216 9PX 1.63677
|
|
217 9PY -1.63677
|
|
218 9PZ -1.63677
|
|
219 10D 0 0.00000
|
|
220 10D+1 -0.05783
|
|
221 10D-1 0.05783
|
|
222 10D+2 0.00000
|
|
223 10D-2 -0.05783
|
|
224 11D 0 0.00000
|
|
225 11D+1 0.68754
|
|
226 11D-1 -0.68754
|
|
227 11D+2 0.00000
|
|
228 11D-2 0.68754
|
|
229 12D 0 0.00000
|
|
230 12D+1 0.74205
|
|
231 12D-1 -0.74205
|
|
232 12D+2 0.00000
|
|
233 12D-2 0.74205
|
|
234 13F 0 0.04569
|
|
235 13F+1 0.02798
|
|
236 13F-1 -0.02798
|
|
237 13F+2 0.00000
|
|
238 13F-2 0.09646
|
|
239 13F+3 -0.03612
|
|
240 13F-3 -0.03612
|
|
241 14F 0 0.15314
|
|
242 14F+1 0.09378
|
|
243 14F-1 -0.09378
|
|
244 14F+2 0.00000
|
|
245 14F-2 0.26574
|
|
246 14F+3 -0.12107
|
|
247 14F-3 -0.12107
|
|
248 15G 0 0.00160
|
|
249 15G+1 0.00137
|
|
250 15G-1 -0.00137
|
|
251 15G+2 0.00000
|
|
252 15G-2 -0.00387
|
|
253 15G+3 0.00362
|
|
254 15G-3 0.00362
|
|
255 15G+4 0.00136
|
|
256 15G-4 0.00000
|
|
257 5 H 1S 0.15368
|
|
258 2S 0.48943
|
|
259 3S -9.60948
|
|
260 4S -5.04624
|
|
261 5S -0.25559
|
|
262 6PX 0.06699
|
|
263 6PY -0.06699
|
|
264 6PZ 0.06699
|
|
265 7PX -0.09051
|
|
266 7PY 0.09051
|
|
267 7PZ -0.09051
|
|
268 8PX -2.96340
|
|
269 8PY 2.96340
|
|
270 8PZ -2.96340
|
|
271 9PX -1.63677
|
|
272 9PY 1.63677
|
|
273 9PZ -1.63677
|
|
274 10D 0 0.00000
|
|
275 10D+1 0.05783
|
|
276 10D-1 -0.05783
|
|
277 10D+2 0.00000
|
|
278 10D-2 -0.05783
|
|
279 11D 0 0.00000
|
|
280 11D+1 -0.68754
|
|
281 11D-1 0.68754
|
|
282 11D+2 0.00000
|
|
283 11D-2 0.68754
|
|
284 12D 0 0.00000
|
|
285 12D+1 -0.74205
|
|
286 12D-1 0.74205
|
|
287 12D+2 0.00000
|
|
288 12D-2 0.74205
|
|
289 13F 0 0.04569
|
|
290 13F+1 -0.02798
|
|
291 13F-1 0.02798
|
|
292 13F+2 0.00000
|
|
293 13F-2 0.09646
|
|
294 13F+3 0.03612
|
|
295 13F-3 0.03612
|
|
296 14F 0 0.15314
|
|
297 14F+1 -0.09378
|
|
298 14F-1 0.09378
|
|
299 14F+2 0.00000
|
|
300 14F-2 0.26574
|
|
301 14F+3 0.12107
|
|
302 14F-3 0.12107
|
|
303 15G 0 0.00160
|
|
304 15G+1 -0.00137
|
|
305 15G-1 0.00137
|
|
306 15G+2 0.00000
|
|
307 15G-2 -0.00387
|
|
308 15G+3 -0.00362
|
|
309 15G-3 -0.00362
|
|
310 15G+4 0.00136
|
|
311 15G-4 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.33020
|
|
2 2S -0.25456 0.20449
|
|
3 3S 0.04726 -0.03718 0.00683
|
|
4 4S -0.02442 0.04141 -0.00553 0.06366
|
|
5 5S -0.03352 0.05571 -0.00749 0.08429 0.11162
|
|
6 6S -0.00689 0.01137 -0.00153 0.01711 0.02266
|
|
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 -0.00005 0.00013 -0.00002 0.00027 0.00035
|
|
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 -0.00046 0.00086 -0.00011 0.00141 0.00187
|
|
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 -0.00056 0.00099 -0.00013 0.00156 0.00207
|
|
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 0.00001 -0.00003 0.00000 -0.00007 -0.00009
|
|
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 0.00001 -0.00003 0.00000 -0.00006 -0.00008
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00012 -0.00023 0.00003 -0.00037 -0.00048
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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300 14F-2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
301 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
302 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
303 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
304 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
305 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
306 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
307 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
308 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
309 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
310 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
286 287 288 289 290
|
|
286 12D-1 0.00002
|
|
287 12D+2 0.00000 0.00000
|
|
288 12D-2 0.00001 0.00000 0.00002
|
|
289 13F 0 0.00000 0.00000 0.00000 0.00000
|
|
290 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
291 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
292 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
293 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
294 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
295 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
296 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
297 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
298 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
299 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
300 14F-2 0.00001 0.00000 0.00001 0.00000 0.00000
|
|
301 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
302 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
303 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
304 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
305 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
306 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
307 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
308 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
309 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
310 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
291 292 293 294 295
|
|
291 13F-1 0.00000
|
|
292 13F+2 0.00000 0.00000
|
|
293 13F-2 0.00000 0.00000 0.00000
|
|
294 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
295 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
296 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
297 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
298 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
299 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
300 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
301 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
302 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
303 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
304 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
305 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
306 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
307 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
308 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
309 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
310 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
296 297 298 299 300
|
|
296 14F 0 0.00000
|
|
297 14F+1 0.00000 0.00000
|
|
298 14F-1 0.00000 0.00000 0.00000
|
|
299 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
300 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
301 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
302 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
303 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
304 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
305 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
306 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
307 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
308 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
309 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
310 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
301 302 303 304 305
|
|
301 14F+3 0.00000
|
|
302 14F-3 0.00000 0.00000
|
|
303 15G 0 0.00000 0.00000 0.00000
|
|
304 15G+1 0.00000 0.00000 0.00000 0.00000
|
|
305 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
306 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
307 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
308 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
309 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
310 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
306 307 308 309 310
|
|
306 15G+2 0.00000
|
|
307 15G-2 0.00000 0.00000
|
|
308 15G+3 0.00000 0.00000 0.00000
|
|
309 15G-3 0.00000 0.00000 0.00000 0.00000
|
|
310 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311
|
|
311 15G-4 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.33020
|
|
2 2S -0.25456 0.20449
|
|
3 3S 0.04726 -0.03718 0.00683
|
|
4 4S -0.02442 0.04141 -0.00553 0.06366
|
|
5 5S -0.03352 0.05571 -0.00749 0.08429 0.11162
|
|
6 6S -0.00689 0.01137 -0.00153 0.01711 0.02266
|
|
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 -0.00005 0.00013 -0.00002 0.00027 0.00035
|
|
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 -0.00046 0.00086 -0.00011 0.00141 0.00187
|
|
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 -0.00056 0.00099 -0.00013 0.00156 0.00207
|
|
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 0.00001 -0.00003 0.00000 -0.00007 -0.00009
|
|
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 0.00001 -0.00003 0.00000 -0.00006 -0.00008
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00012 -0.00023 0.00003 -0.00037 -0.00048
|
|
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 0.00011 -0.00019 0.00002 -0.00031 -0.00041
|
|
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 H 1S -0.00201 0.00334 -0.00045 0.00507 0.00672
|
|
93 2S -0.00457 0.00758 -0.00102 0.01145 0.01516
|
|
94 3S -0.00863 0.01438 -0.00193 0.02180 0.02886
|
|
95 4S -0.00591 0.00977 -0.00131 0.01471 0.01949
|
|
96 5S -0.00035 0.00058 -0.00008 0.00087 0.00116
|
|
97 6PX 0.00005 -0.00009 0.00001 -0.00015 -0.00019
|
|
98 6PY 0.00005 -0.00009 0.00001 -0.00015 -0.00019
|
|
99 6PZ 0.00005 -0.00009 0.00001 -0.00015 -0.00019
|
|
100 7PX 0.00017 -0.00029 0.00004 -0.00044 -0.00059
|
|
101 7PY 0.00017 -0.00029 0.00004 -0.00044 -0.00059
|
|
102 7PZ 0.00017 -0.00029 0.00004 -0.00044 -0.00059
|
|
103 8PX 0.00071 -0.00124 0.00016 -0.00195 -0.00258
|
|
104 8PY 0.00071 -0.00124 0.00016 -0.00195 -0.00258
|
|
105 8PZ 0.00071 -0.00124 0.00016 -0.00195 -0.00258
|
|
106 9PX 0.00047 -0.00079 0.00011 -0.00120 -0.00160
|
|
107 9PY 0.00047 -0.00079 0.00011 -0.00120 -0.00160
|
|
108 9PZ 0.00047 -0.00079 0.00011 -0.00120 -0.00160
|
|
109 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10D+1 -0.00002 0.00003 0.00000 0.00004 0.00005
|
|
111 10D-1 -0.00002 0.00003 0.00000 0.00004 0.00005
|
|
112 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10D-2 -0.00002 0.00003 0.00000 0.00004 0.00005
|
|
114 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 11D+1 -0.00005 0.00010 -0.00001 0.00018 0.00024
|
|
116 11D-1 -0.00005 0.00010 -0.00001 0.00018 0.00024
|
|
117 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 11D-2 -0.00005 0.00010 -0.00001 0.00018 0.00024
|
|
119 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 12D+1 -0.00014 0.00026 -0.00003 0.00042 0.00056
|
|
121 12D-1 -0.00014 0.00026 -0.00003 0.00042 0.00056
|
|
122 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 12D-2 -0.00014 0.00026 -0.00003 0.00042 0.00056
|
|
124 13F 0 0.00000 0.00001 0.00000 0.00002 0.00002
|
|
125 13F+1 0.00000 -0.00001 0.00000 -0.00001 -0.00001
|
|
126 13F-1 0.00000 -0.00001 0.00000 -0.00001 -0.00001
|
|
127 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 13F-2 0.00001 -0.00002 0.00000 -0.00003 -0.00004
|
|
129 13F+3 0.00000 0.00001 0.00000 0.00001 0.00002
|
|
130 13F-3 0.00000 -0.00001 0.00000 -0.00001 -0.00002
|
|
131 14F 0 -0.00001 0.00002 0.00000 0.00004 0.00006
|
|
132 14F+1 0.00000 -0.00001 0.00000 -0.00003 -0.00003
|
|
133 14F-1 0.00000 -0.00001 0.00000 -0.00003 -0.00003
|
|
134 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 14F-2 0.00000 -0.00002 0.00000 -0.00006 -0.00007
|
|
136 14F+3 -0.00001 0.00002 0.00000 0.00003 0.00004
|
|
137 14F-3 0.00001 -0.00002 0.00000 -0.00003 -0.00004
|
|
138 15G 0 0.00000 0.00000 0.00000 -0.00001 -0.00001
|
|
139 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 15G-2 0.00000 0.00000 0.00000 0.00001 0.00001
|
|
143 15G+3 0.00000 0.00000 0.00000 -0.00001 -0.00001
|
|
144 15G-3 0.00000 0.00000 0.00000 0.00001 0.00001
|
|
145 15G+4 0.00000 0.00000 0.00000 -0.00001 -0.00001
|
|
146 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
147 3 H 1S -0.00201 0.00334 -0.00045 0.00507 0.00672
|
|
148 2S -0.00457 0.00758 -0.00102 0.01145 0.01516
|
|
149 3S -0.00863 0.01438 -0.00193 0.02180 0.02886
|
|
150 4S -0.00591 0.00977 -0.00131 0.01471 0.01949
|
|
151 5S -0.00035 0.00058 -0.00008 0.00087 0.00116
|
|
152 6PX -0.00005 0.00009 -0.00001 0.00015 0.00019
|
|
153 6PY -0.00005 0.00009 -0.00001 0.00015 0.00019
|
|
154 6PZ 0.00005 -0.00009 0.00001 -0.00015 -0.00019
|
|
155 7PX -0.00017 0.00029 -0.00004 0.00044 0.00059
|
|
156 7PY -0.00017 0.00029 -0.00004 0.00044 0.00059
|
|
157 7PZ 0.00017 -0.00029 0.00004 -0.00044 -0.00059
|
|
158 8PX -0.00071 0.00124 -0.00016 0.00195 0.00258
|
|
159 8PY -0.00071 0.00124 -0.00016 0.00195 0.00258
|
|
160 8PZ 0.00071 -0.00124 0.00016 -0.00195 -0.00258
|
|
161 9PX -0.00047 0.00079 -0.00011 0.00120 0.00160
|
|
162 9PY -0.00047 0.00079 -0.00011 0.00120 0.00160
|
|
163 9PZ 0.00047 -0.00079 0.00011 -0.00120 -0.00160
|
|
164 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 10D+1 0.00002 -0.00003 0.00000 -0.00004 -0.00005
|
|
166 10D-1 0.00002 -0.00003 0.00000 -0.00004 -0.00005
|
|
167 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 10D-2 -0.00002 0.00003 0.00000 0.00004 0.00005
|
|
169 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 11D+1 0.00005 -0.00010 0.00001 -0.00018 -0.00024
|
|
171 11D-1 0.00005 -0.00010 0.00001 -0.00018 -0.00024
|
|
172 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 11D-2 -0.00005 0.00010 -0.00001 0.00018 0.00024
|
|
174 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
175 12D+1 0.00014 -0.00026 0.00003 -0.00042 -0.00056
|
|
176 12D-1 0.00014 -0.00026 0.00003 -0.00042 -0.00056
|
|
177 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
178 12D-2 -0.00014 0.00026 -0.00003 0.00042 0.00056
|
|
179 13F 0 0.00000 0.00001 0.00000 0.00002 0.00002
|
|
180 13F+1 0.00000 0.00001 0.00000 0.00001 0.00001
|
|
181 13F-1 0.00000 0.00001 0.00000 0.00001 0.00001
|
|
182 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
183 13F-2 0.00001 -0.00002 0.00000 -0.00003 -0.00004
|
|
184 13F+3 0.00000 -0.00001 0.00000 -0.00001 -0.00002
|
|
185 13F-3 0.00000 0.00001 0.00000 0.00001 0.00002
|
|
186 14F 0 -0.00001 0.00002 0.00000 0.00004 0.00006
|
|
187 14F+1 0.00000 0.00001 0.00000 0.00003 0.00003
|
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292 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
293 13F-2 -0.00001 0.00000 0.00000 0.00000 0.00000
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294 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
295 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
296 14F 0 -0.00003 0.00000 0.00000 0.00000 0.00000
|
|
297 14F+1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
298 14F-1 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
299 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
300 14F-2 -0.00007 0.00000 0.00000 0.00000 0.00000
|
|
301 14F+3 -0.00003 0.00000 0.00000 0.00000 0.00000
|
|
302 14F-3 -0.00003 0.00000 0.00000 0.00000 0.00000
|
|
303 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
304 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
305 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
306 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
307 15G-2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
308 15G+3 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
309 15G-3 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
310 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
266 267 268 269 270
|
|
266 7PY 0.00001
|
|
267 7PZ -0.00001 0.00001
|
|
268 8PX -0.00004 0.00004 0.00023
|
|
269 8PY 0.00005 -0.00004 -0.00018 0.00023
|
|
270 8PZ -0.00004 0.00005 0.00018 -0.00018 0.00023
|
|
271 9PX -0.00004 0.00004 0.00024 -0.00018 0.00018
|
|
272 9PY 0.00005 -0.00004 -0.00018 0.00024 -0.00018
|
|
273 9PZ -0.00004 0.00005 0.00018 -0.00018 0.00024
|
|
274 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
275 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
276 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
277 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
278 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
279 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
280 11D+1 -0.00001 0.00001 0.00003 -0.00003 0.00003
|
|
281 11D-1 0.00001 -0.00001 -0.00003 0.00003 -0.00003
|
|
282 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
283 11D-2 0.00001 -0.00001 -0.00003 0.00003 -0.00003
|
|
284 12D 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
285 12D+1 -0.00001 0.00001 0.00006 -0.00005 0.00006
|
|
286 12D-1 0.00001 -0.00001 -0.00005 0.00006 -0.00006
|
|
287 12D+2 0.00000 0.00000 0.00001 0.00001 0.00000
|
|
288 12D-2 0.00001 -0.00001 -0.00006 0.00006 -0.00005
|
|
289 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
290 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
291 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
292 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
293 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
294 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
295 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
296 14F 0 0.00000 0.00000 -0.00001 0.00001 -0.00001
|
|
297 14F+1 0.00000 0.00000 0.00001 -0.00001 0.00001
|
|
298 14F-1 0.00000 0.00000 -0.00001 0.00001 -0.00001
|
|
299 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
300 14F-2 0.00000 0.00000 -0.00002 0.00002 -0.00002
|
|
301 14F+3 0.00000 0.00000 -0.00001 0.00001 -0.00001
|
|
302 14F-3 0.00000 0.00000 -0.00001 0.00001 -0.00001
|
|
303 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
304 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
305 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
306 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
307 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
308 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
309 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
310 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
271 272 273 274 275
|
|
271 9PX 0.00026
|
|
272 9PY -0.00019 0.00026
|
|
273 9PZ 0.00019 -0.00019 0.00026
|
|
274 10D 0 0.00000 0.00000 0.00000 0.00000
|
|
275 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
277 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
278 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
279 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
280 11D+1 0.00003 -0.00003 0.00003 0.00000 0.00000
|
|
281 11D-1 -0.00003 0.00003 -0.00003 0.00000 0.00000
|
|
282 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
283 11D-2 -0.00003 0.00003 -0.00003 0.00000 0.00000
|
|
284 12D 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
285 12D+1 0.00006 -0.00005 0.00006 0.00000 0.00000
|
|
286 12D-1 -0.00005 0.00006 -0.00006 0.00000 0.00000
|
|
287 12D+2 0.00001 0.00001 0.00000 0.00000 0.00000
|
|
288 12D-2 -0.00006 0.00006 -0.00005 0.00000 0.00000
|
|
289 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
290 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
291 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
292 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
293 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
294 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
295 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
296 14F 0 -0.00001 0.00001 -0.00001 0.00000 0.00000
|
|
297 14F+1 0.00001 -0.00001 0.00001 0.00000 0.00000
|
|
298 14F-1 -0.00001 0.00001 -0.00001 0.00000 0.00000
|
|
299 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
300 14F-2 -0.00002 0.00002 -0.00002 0.00000 0.00000
|
|
301 14F+3 -0.00001 0.00001 -0.00001 0.00000 0.00000
|
|
302 14F-3 -0.00001 0.00001 -0.00001 0.00000 0.00000
|
|
303 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
304 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
305 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
306 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
307 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
308 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
309 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
310 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 277 278 279 280
|
|
276 10D-1 0.00000
|
|
277 10D+2 0.00000 0.00000
|
|
278 10D-2 0.00000 0.00000 0.00000
|
|
279 11D 0 0.00000 0.00000 0.00000 0.00000
|
|
280 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
281 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
282 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
283 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
284 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
285 12D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
286 12D-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
287 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
288 12D-2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
289 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
290 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
291 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
292 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
293 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
294 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
295 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
296 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
297 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
298 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
299 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
300 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
301 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
302 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
303 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
304 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
305 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
306 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
307 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
308 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
309 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
310 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
281 282 283 284 285
|
|
281 11D-1 0.00000
|
|
282 11D+2 0.00000 0.00000
|
|
283 11D-2 0.00000 0.00000 0.00000
|
|
284 12D 0 0.00000 0.00000 0.00000 0.00000
|
|
285 12D+1 -0.00001 0.00000 -0.00001 0.00000 0.00002
|
|
286 12D-1 0.00001 0.00000 0.00001 0.00000 -0.00001
|
|
287 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
288 12D-2 0.00001 0.00000 0.00001 0.00000 -0.00001
|
|
289 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
290 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
291 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
292 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
293 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
294 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
295 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
296 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
297 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
298 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
299 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
300 14F-2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
301 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
302 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
303 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
304 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
305 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
306 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
307 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
308 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
309 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
310 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
286 287 288 289 290
|
|
286 12D-1 0.00002
|
|
287 12D+2 0.00000 0.00000
|
|
288 12D-2 0.00001 0.00000 0.00002
|
|
289 13F 0 0.00000 0.00000 0.00000 0.00000
|
|
290 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
291 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
292 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
293 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
294 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
295 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
296 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
297 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
298 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
299 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
300 14F-2 0.00001 0.00000 0.00001 0.00000 0.00000
|
|
301 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
302 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
303 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
304 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
305 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
306 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
307 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
308 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
309 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
310 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
291 292 293 294 295
|
|
291 13F-1 0.00000
|
|
292 13F+2 0.00000 0.00000
|
|
293 13F-2 0.00000 0.00000 0.00000
|
|
294 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
295 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
296 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
297 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
298 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
299 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
300 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
301 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
302 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
303 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
304 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
305 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
306 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
307 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
308 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
309 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
310 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
296 297 298 299 300
|
|
296 14F 0 0.00000
|
|
297 14F+1 0.00000 0.00000
|
|
298 14F-1 0.00000 0.00000 0.00000
|
|
299 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
300 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
301 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
302 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
303 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
304 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
305 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
306 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
307 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
308 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
309 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
310 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
301 302 303 304 305
|
|
301 14F+3 0.00000
|
|
302 14F-3 0.00000 0.00000
|
|
303 15G 0 0.00000 0.00000 0.00000
|
|
304 15G+1 0.00000 0.00000 0.00000 0.00000
|
|
305 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
306 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
307 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
308 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
309 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
310 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
306 307 308 309 310
|
|
306 15G+2 0.00000
|
|
307 15G-2 0.00000 0.00000
|
|
308 15G+3 0.00000 0.00000 0.00000
|
|
309 15G-3 0.00000 0.00000 0.00000 0.00000
|
|
310 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311
|
|
311 15G-4 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.66039
|
|
2 2S 0.42311 0.40898
|
|
3 3S 0.04665 0.06147 0.01366
|
|
4 4S -0.01329 -0.04417 -0.00935 0.12731
|
|
5 5S -0.00969 -0.03392 -0.00839 0.14500 0.22323
|
|
6 6S -0.00102 -0.00368 -0.00098 0.01966 0.03894
|
|
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
|
|
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|
|
296 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
297 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
298 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
299 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
300 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
301 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
302 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
303 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
304 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
305 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
306 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
307 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
308 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
309 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
310 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
291 292 293 294 295
|
|
291 13F-1 0.00000
|
|
292 13F+2 0.00000 0.00000
|
|
293 13F-2 0.00000 0.00000 0.00000
|
|
294 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
295 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
296 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
297 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
298 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
299 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
300 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
301 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
302 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
303 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
304 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
305 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
306 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
307 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
308 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
309 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
310 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
296 297 298 299 300
|
|
296 14F 0 0.00000
|
|
297 14F+1 0.00000 0.00000
|
|
298 14F-1 0.00000 0.00000 0.00000
|
|
299 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
300 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
301 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
302 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
303 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
304 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
305 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
306 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
307 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
308 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
309 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
310 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
301 302 303 304 305
|
|
301 14F+3 0.00000
|
|
302 14F-3 0.00000 0.00000
|
|
303 15G 0 0.00000 0.00000 0.00000
|
|
304 15G+1 0.00000 0.00000 0.00000 0.00000
|
|
305 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
306 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
307 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
308 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
309 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
310 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
306 307 308 309 310
|
|
306 15G+2 0.00000
|
|
307 15G-2 0.00000 0.00000
|
|
308 15G+3 0.00000 0.00000 0.00000
|
|
309 15G-3 0.00000 0.00000 0.00000 0.00000
|
|
310 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311
|
|
311 15G-4 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.09951 0.54976 0.54976 0.00000
|
|
2 2S 0.78691 0.39345 0.39345 0.00000
|
|
3 3S 0.09615 0.04808 0.04808 0.00000
|
|
4 4S 0.37300 0.18650 0.18650 0.00000
|
|
5 5S 0.63272 0.31636 0.31636 0.00000
|
|
6 6S 0.11890 0.05945 0.05945 0.00000
|
|
7 7PX 0.06348 0.03174 0.03174 0.00000
|
|
8 7PY 0.06348 0.03174 0.03174 0.00000
|
|
9 7PZ 0.06348 0.03174 0.03174 0.00000
|
|
10 8PX 0.19710 0.09855 0.09855 0.00000
|
|
11 8PY 0.19710 0.09855 0.09855 0.00000
|
|
12 8PZ 0.19710 0.09855 0.09855 0.00000
|
|
13 9PX 0.38865 0.19432 0.19432 0.00000
|
|
14 9PY 0.38865 0.19432 0.19432 0.00000
|
|
15 9PZ 0.38865 0.19432 0.19432 0.00000
|
|
16 10PX 0.26410 0.13205 0.13205 0.00000
|
|
17 10PY 0.26410 0.13205 0.13205 0.00000
|
|
18 10PZ 0.26410 0.13205 0.13205 0.00000
|
|
19 11PX 0.05048 0.02524 0.02524 0.00000
|
|
20 11PY 0.05048 0.02524 0.02524 0.00000
|
|
21 11PZ 0.05048 0.02524 0.02524 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00020 0.00010 0.00010 0.00000
|
|
24 12D-1 0.00020 0.00010 0.00010 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00020 0.00010 0.00010 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00226 0.00113 0.00113 0.00000
|
|
29 13D-1 0.00226 0.00113 0.00113 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00226 0.00113 0.00113 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.01129 0.00565 0.00565 0.00000
|
|
34 14D-1 0.01129 0.00565 0.00565 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.01129 0.00565 0.00565 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00590 0.00295 0.00295 0.00000
|
|
39 15D-1 0.00590 0.00295 0.00295 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00590 0.00295 0.00295 0.00000
|
|
42 16F 0 0.00002 0.00001 0.00001 0.00000
|
|
43 16F+1 0.00001 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00001 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00009 0.00004 0.00004 0.00000
|
|
47 16F+3 0.00001 0.00001 0.00001 0.00000
|
|
48 16F-3 0.00001 0.00001 0.00001 0.00000
|
|
49 17F 0 0.00026 0.00013 0.00013 0.00000
|
|
50 17F+1 0.00010 0.00005 0.00005 0.00000
|
|
51 17F-1 0.00010 0.00005 0.00005 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00136 0.00068 0.00068 0.00000
|
|
54 17F+3 0.00016 0.00008 0.00008 0.00000
|
|
55 17F-3 0.00016 0.00008 0.00008 0.00000
|
|
56 18F 0 0.00048 0.00024 0.00024 0.00000
|
|
57 18F+1 0.00018 0.00009 0.00009 0.00000
|
|
58 18F-1 0.00018 0.00009 0.00009 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00197 0.00099 0.00099 0.00000
|
|
61 18F+3 0.00030 0.00015 0.00015 0.00000
|
|
62 18F-3 0.00030 0.00015 0.00015 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 0.00003 0.00001 0.00001 0.00000
|
|
68 19G+3 0.00002 0.00001 0.00001 0.00000
|
|
69 19G-3 0.00002 0.00001 0.00001 0.00000
|
|
70 19G+4 0.00001 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00014 0.00007 0.00007 0.00000
|
|
73 20G+1 0.00006 0.00003 0.00003 0.00000
|
|
74 20G-1 0.00006 0.00003 0.00003 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00045 0.00023 0.00023 0.00000
|
|
77 20G+3 0.00040 0.00020 0.00020 0.00000
|
|
78 20G-3 0.00040 0.00020 0.00020 0.00000
|
|
79 20G+4 0.00010 0.00005 0.00005 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00001 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00002 0.00001 0.00001 0.00000
|
|
83 21H-1 0.00002 0.00001 0.00001 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 0.00003 0.00001 0.00001 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00001 0.00001 0.00001 0.00000
|
|
91 21H-5 0.00001 0.00001 0.00001 0.00000
|
|
92 2 H 1S 0.03631 0.01815 0.01815 0.00000
|
|
93 2S 0.14922 0.07461 0.07461 0.00000
|
|
94 3S 0.39031 0.19515 0.19515 0.00000
|
|
95 4S 0.32791 0.16395 0.16395 0.00000
|
|
96 5S 0.03287 0.01644 0.01644 0.00000
|
|
97 6PX 0.00010 0.00005 0.00005 0.00000
|
|
98 6PY 0.00010 0.00005 0.00005 0.00000
|
|
99 6PZ 0.00010 0.00005 0.00005 0.00000
|
|
100 7PX 0.00084 0.00042 0.00042 0.00000
|
|
101 7PY 0.00084 0.00042 0.00042 0.00000
|
|
102 7PZ 0.00084 0.00042 0.00042 0.00000
|
|
103 8PX 0.00681 0.00341 0.00341 0.00000
|
|
104 8PY 0.00681 0.00341 0.00341 0.00000
|
|
105 8PZ 0.00681 0.00341 0.00341 0.00000
|
|
106 9PX 0.00634 0.00317 0.00317 0.00000
|
|
107 9PY 0.00634 0.00317 0.00317 0.00000
|
|
108 9PZ 0.00634 0.00317 0.00317 0.00000
|
|
109 10D 0 0.00001 0.00001 0.00001 0.00000
|
|
110 10D+1 0.00001 0.00001 0.00001 0.00000
|
|
111 10D-1 0.00001 0.00001 0.00001 0.00000
|
|
112 10D+2 0.00001 0.00001 0.00001 0.00000
|
|
113 10D-2 0.00001 0.00001 0.00001 0.00000
|
|
114 11D 0 0.00013 0.00006 0.00006 0.00000
|
|
115 11D+1 0.00032 0.00016 0.00016 0.00000
|
|
116 11D-1 0.00032 0.00016 0.00016 0.00000
|
|
117 11D+2 0.00013 0.00006 0.00006 0.00000
|
|
118 11D-2 0.00032 0.00016 0.00016 0.00000
|
|
119 12D 0 0.00054 0.00027 0.00027 0.00000
|
|
120 12D+1 0.00072 0.00036 0.00036 0.00000
|
|
121 12D-1 0.00072 0.00036 0.00036 0.00000
|
|
122 12D+2 0.00054 0.00027 0.00027 0.00000
|
|
123 12D-2 0.00072 0.00036 0.00036 0.00000
|
|
124 13F 0 0.00000 0.00000 0.00000 0.00000
|
|
125 13F+1 0.00000 0.00000 0.00000 0.00000
|
|
126 13F-1 0.00000 0.00000 0.00000 0.00000
|
|
127 13F+2 0.00000 0.00000 0.00000 0.00000
|
|
128 13F-2 0.00001 0.00000 0.00000 0.00000
|
|
129 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
130 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
131 14F 0 0.00001 0.00001 0.00001 0.00000
|
|
132 14F+1 0.00004 0.00002 0.00002 0.00000
|
|
133 14F-1 0.00004 0.00002 0.00002 0.00000
|
|
134 14F+2 0.00006 0.00003 0.00003 0.00000
|
|
135 14F-2 0.00007 0.00003 0.00003 0.00000
|
|
136 14F+3 0.00003 0.00001 0.00001 0.00000
|
|
137 14F-3 0.00003 0.00001 0.00001 0.00000
|
|
138 15G 0 0.00000 0.00000 0.00000 0.00000
|
|
139 15G+1 0.00000 0.00000 0.00000 0.00000
|
|
140 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
141 15G+2 0.00000 0.00000 0.00000 0.00000
|
|
142 15G-2 0.00000 0.00000 0.00000 0.00000
|
|
143 15G+3 0.00000 0.00000 0.00000 0.00000
|
|
144 15G-3 0.00000 0.00000 0.00000 0.00000
|
|
145 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
146 15G-4 0.00000 0.00000 0.00000 0.00000
|
|
147 3 H 1S 0.03631 0.01815 0.01815 0.00000
|
|
148 2S 0.14922 0.07461 0.07461 0.00000
|
|
149 3S 0.39031 0.19515 0.19515 0.00000
|
|
150 4S 0.32791 0.16395 0.16395 0.00000
|
|
151 5S 0.03287 0.01644 0.01644 0.00000
|
|
152 6PX 0.00010 0.00005 0.00005 0.00000
|
|
153 6PY 0.00010 0.00005 0.00005 0.00000
|
|
154 6PZ 0.00010 0.00005 0.00005 0.00000
|
|
155 7PX 0.00084 0.00042 0.00042 0.00000
|
|
156 7PY 0.00084 0.00042 0.00042 0.00000
|
|
157 7PZ 0.00084 0.00042 0.00042 0.00000
|
|
158 8PX 0.00681 0.00341 0.00341 0.00000
|
|
159 8PY 0.00681 0.00341 0.00341 0.00000
|
|
160 8PZ 0.00681 0.00341 0.00341 0.00000
|
|
161 9PX 0.00634 0.00317 0.00317 0.00000
|
|
162 9PY 0.00634 0.00317 0.00317 0.00000
|
|
163 9PZ 0.00634 0.00317 0.00317 0.00000
|
|
164 10D 0 0.00001 0.00001 0.00001 0.00000
|
|
165 10D+1 0.00001 0.00001 0.00001 0.00000
|
|
166 10D-1 0.00001 0.00001 0.00001 0.00000
|
|
167 10D+2 0.00001 0.00001 0.00001 0.00000
|
|
168 10D-2 0.00001 0.00001 0.00001 0.00000
|
|
169 11D 0 0.00013 0.00006 0.00006 0.00000
|
|
170 11D+1 0.00032 0.00016 0.00016 0.00000
|
|
171 11D-1 0.00032 0.00016 0.00016 0.00000
|
|
172 11D+2 0.00013 0.00006 0.00006 0.00000
|
|
173 11D-2 0.00032 0.00016 0.00016 0.00000
|
|
174 12D 0 0.00054 0.00027 0.00027 0.00000
|
|
175 12D+1 0.00072 0.00036 0.00036 0.00000
|
|
176 12D-1 0.00072 0.00036 0.00036 0.00000
|
|
177 12D+2 0.00054 0.00027 0.00027 0.00000
|
|
178 12D-2 0.00072 0.00036 0.00036 0.00000
|
|
179 13F 0 0.00000 0.00000 0.00000 0.00000
|
|
180 13F+1 0.00000 0.00000 0.00000 0.00000
|
|
181 13F-1 0.00000 0.00000 0.00000 0.00000
|
|
182 13F+2 0.00000 0.00000 0.00000 0.00000
|
|
183 13F-2 0.00001 0.00000 0.00000 0.00000
|
|
184 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
185 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
186 14F 0 0.00001 0.00001 0.00001 0.00000
|
|
187 14F+1 0.00004 0.00002 0.00002 0.00000
|
|
188 14F-1 0.00004 0.00002 0.00002 0.00000
|
|
189 14F+2 0.00006 0.00003 0.00003 0.00000
|
|
190 14F-2 0.00007 0.00003 0.00003 0.00000
|
|
191 14F+3 0.00003 0.00001 0.00001 0.00000
|
|
192 14F-3 0.00003 0.00001 0.00001 0.00000
|
|
193 15G 0 0.00000 0.00000 0.00000 0.00000
|
|
194 15G+1 0.00000 0.00000 0.00000 0.00000
|
|
195 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
196 15G+2 0.00000 0.00000 0.00000 0.00000
|
|
197 15G-2 0.00000 0.00000 0.00000 0.00000
|
|
198 15G+3 0.00000 0.00000 0.00000 0.00000
|
|
199 15G-3 0.00000 0.00000 0.00000 0.00000
|
|
200 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
201 15G-4 0.00000 0.00000 0.00000 0.00000
|
|
202 4 H 1S 0.03631 0.01815 0.01815 0.00000
|
|
203 2S 0.14922 0.07461 0.07461 0.00000
|
|
204 3S 0.39031 0.19515 0.19515 0.00000
|
|
205 4S 0.32791 0.16395 0.16395 0.00000
|
|
206 5S 0.03287 0.01644 0.01644 0.00000
|
|
207 6PX 0.00010 0.00005 0.00005 0.00000
|
|
208 6PY 0.00010 0.00005 0.00005 0.00000
|
|
209 6PZ 0.00010 0.00005 0.00005 0.00000
|
|
210 7PX 0.00084 0.00042 0.00042 0.00000
|
|
211 7PY 0.00084 0.00042 0.00042 0.00000
|
|
212 7PZ 0.00084 0.00042 0.00042 0.00000
|
|
213 8PX 0.00681 0.00341 0.00341 0.00000
|
|
214 8PY 0.00681 0.00341 0.00341 0.00000
|
|
215 8PZ 0.00681 0.00341 0.00341 0.00000
|
|
216 9PX 0.00634 0.00317 0.00317 0.00000
|
|
217 9PY 0.00634 0.00317 0.00317 0.00000
|
|
218 9PZ 0.00634 0.00317 0.00317 0.00000
|
|
219 10D 0 0.00001 0.00001 0.00001 0.00000
|
|
220 10D+1 0.00001 0.00001 0.00001 0.00000
|
|
221 10D-1 0.00001 0.00001 0.00001 0.00000
|
|
222 10D+2 0.00001 0.00001 0.00001 0.00000
|
|
223 10D-2 0.00001 0.00001 0.00001 0.00000
|
|
224 11D 0 0.00013 0.00006 0.00006 0.00000
|
|
225 11D+1 0.00032 0.00016 0.00016 0.00000
|
|
226 11D-1 0.00032 0.00016 0.00016 0.00000
|
|
227 11D+2 0.00013 0.00006 0.00006 0.00000
|
|
228 11D-2 0.00032 0.00016 0.00016 0.00000
|
|
229 12D 0 0.00054 0.00027 0.00027 0.00000
|
|
230 12D+1 0.00072 0.00036 0.00036 0.00000
|
|
231 12D-1 0.00072 0.00036 0.00036 0.00000
|
|
232 12D+2 0.00054 0.00027 0.00027 0.00000
|
|
233 12D-2 0.00072 0.00036 0.00036 0.00000
|
|
234 13F 0 0.00000 0.00000 0.00000 0.00000
|
|
235 13F+1 0.00000 0.00000 0.00000 0.00000
|
|
236 13F-1 0.00000 0.00000 0.00000 0.00000
|
|
237 13F+2 0.00000 0.00000 0.00000 0.00000
|
|
238 13F-2 0.00001 0.00000 0.00000 0.00000
|
|
239 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
240 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
241 14F 0 0.00001 0.00001 0.00001 0.00000
|
|
242 14F+1 0.00004 0.00002 0.00002 0.00000
|
|
243 14F-1 0.00004 0.00002 0.00002 0.00000
|
|
244 14F+2 0.00006 0.00003 0.00003 0.00000
|
|
245 14F-2 0.00007 0.00003 0.00003 0.00000
|
|
246 14F+3 0.00003 0.00001 0.00001 0.00000
|
|
247 14F-3 0.00003 0.00001 0.00001 0.00000
|
|
248 15G 0 0.00000 0.00000 0.00000 0.00000
|
|
249 15G+1 0.00000 0.00000 0.00000 0.00000
|
|
250 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
251 15G+2 0.00000 0.00000 0.00000 0.00000
|
|
252 15G-2 0.00000 0.00000 0.00000 0.00000
|
|
253 15G+3 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-3 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-4 0.00000 0.00000 0.00000 0.00000
|
|
257 5 H 1S 0.03631 0.01815 0.01815 0.00000
|
|
258 2S 0.14922 0.07461 0.07461 0.00000
|
|
259 3S 0.39031 0.19515 0.19515 0.00000
|
|
260 4S 0.32791 0.16395 0.16395 0.00000
|
|
261 5S 0.03287 0.01644 0.01644 0.00000
|
|
262 6PX 0.00010 0.00005 0.00005 0.00000
|
|
263 6PY 0.00010 0.00005 0.00005 0.00000
|
|
264 6PZ 0.00010 0.00005 0.00005 0.00000
|
|
265 7PX 0.00084 0.00042 0.00042 0.00000
|
|
266 7PY 0.00084 0.00042 0.00042 0.00000
|
|
267 7PZ 0.00084 0.00042 0.00042 0.00000
|
|
268 8PX 0.00681 0.00341 0.00341 0.00000
|
|
269 8PY 0.00681 0.00341 0.00341 0.00000
|
|
270 8PZ 0.00681 0.00341 0.00341 0.00000
|
|
271 9PX 0.00634 0.00317 0.00317 0.00000
|
|
272 9PY 0.00634 0.00317 0.00317 0.00000
|
|
273 9PZ 0.00634 0.00317 0.00317 0.00000
|
|
274 10D 0 0.00001 0.00001 0.00001 0.00000
|
|
275 10D+1 0.00001 0.00001 0.00001 0.00000
|
|
276 10D-1 0.00001 0.00001 0.00001 0.00000
|
|
277 10D+2 0.00001 0.00001 0.00001 0.00000
|
|
278 10D-2 0.00001 0.00001 0.00001 0.00000
|
|
279 11D 0 0.00013 0.00006 0.00006 0.00000
|
|
280 11D+1 0.00032 0.00016 0.00016 0.00000
|
|
281 11D-1 0.00032 0.00016 0.00016 0.00000
|
|
282 11D+2 0.00013 0.00006 0.00006 0.00000
|
|
283 11D-2 0.00032 0.00016 0.00016 0.00000
|
|
284 12D 0 0.00054 0.00027 0.00027 0.00000
|
|
285 12D+1 0.00072 0.00036 0.00036 0.00000
|
|
286 12D-1 0.00072 0.00036 0.00036 0.00000
|
|
287 12D+2 0.00054 0.00027 0.00027 0.00000
|
|
288 12D-2 0.00072 0.00036 0.00036 0.00000
|
|
289 13F 0 0.00000 0.00000 0.00000 0.00000
|
|
290 13F+1 0.00000 0.00000 0.00000 0.00000
|
|
291 13F-1 0.00000 0.00000 0.00000 0.00000
|
|
292 13F+2 0.00000 0.00000 0.00000 0.00000
|
|
293 13F-2 0.00001 0.00000 0.00000 0.00000
|
|
294 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
295 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
296 14F 0 0.00001 0.00001 0.00001 0.00000
|
|
297 14F+1 0.00004 0.00002 0.00002 0.00000
|
|
298 14F-1 0.00004 0.00002 0.00002 0.00000
|
|
299 14F+2 0.00006 0.00003 0.00003 0.00000
|
|
300 14F-2 0.00007 0.00003 0.00003 0.00000
|
|
301 14F+3 0.00003 0.00001 0.00001 0.00000
|
|
302 14F-3 0.00003 0.00001 0.00001 0.00000
|
|
303 15G 0 0.00000 0.00000 0.00000 0.00000
|
|
304 15G+1 0.00000 0.00000 0.00000 0.00000
|
|
305 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
306 15G+2 0.00000 0.00000 0.00000 0.00000
|
|
307 15G-2 0.00000 0.00000 0.00000 0.00000
|
|
308 15G+3 0.00000 0.00000 0.00000 0.00000
|
|
309 15G-3 0.00000 0.00000 0.00000 0.00000
|
|
310 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
311 15G-4 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4 5
|
|
1 C 4.369441 0.423917 0.423917 0.423917 0.423917
|
|
2 H 0.423917 0.648298 -0.029497 -0.029497 -0.029497
|
|
3 H 0.423917 -0.029497 0.648298 -0.029497 -0.029497
|
|
4 H 0.423917 -0.029497 -0.029497 0.648298 -0.029497
|
|
5 H 0.423917 -0.029497 -0.029497 -0.029497 0.648298
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4 5
|
|
1 C 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
4 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C -0.065107 0.000000
|
|
2 H 0.016277 0.000000
|
|
3 H 0.016277 0.000000
|
|
4 H 0.016277 0.000000
|
|
5 H 0.016277 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 35.8126
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -8.4216 YY= -8.4216 ZZ= -8.4216
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.7083
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -16.7404 YYYY= -16.7404 ZZZZ= -16.7404 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -5.0139 XXZZ= -5.0139 YYZZ= -5.0139
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 1.341257317792D+01 E-N=-1.198519805314D+02 KE= 4.015595480405D+01
|
|
Symmetry A KE= 3.445808139897D+01
|
|
Symmetry B1 KE= 1.899291135026D+00
|
|
Symmetry B2 KE= 1.899291135026D+00
|
|
Symmetry B3 KE= 1.899291135026D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1)--O -11.207103 16.020793
|
|
2 (A1)--O -0.941449 1.208248
|
|
3 (T2)--O -0.544255 0.949646
|
|
4 (T2)--O -0.544255 0.949646
|
|
5 (T2)--O -0.544255 0.949646
|
|
6 (A1)--V 0.094920 0.234045
|
|
7 (T2)--V 0.148653 0.236126
|
|
8 (T2)--V 0.148653 0.236126
|
|
9 (T2)--V 0.148653 0.236126
|
|
10 (T2)--V 0.210120 0.271734
|
|
11 (T2)--V 0.210120 0.271734
|
|
12 (T2)--V 0.210120 0.271734
|
|
13 (A1)--V 0.397202 0.698989
|
|
14 (T2)--V 0.448800 0.936263
|
|
15 (T2)--V 0.448800 0.936263
|
|
16 (T2)--V 0.448800 0.936263
|
|
17 (E)--V 0.464953 0.593153
|
|
18 (E)--V 0.464953 0.593153
|
|
19 (A1)--V 0.501294 0.897621
|
|
20 (T2)--V 0.589084 0.763961
|
|
21 (T2)--V 0.589084 0.763961
|
|
22 (T2)--V 0.589084 0.763961
|
|
23 (T1)--V 0.671545 0.716957
|
|
24 (T1)--V 0.671545 0.716957
|
|
25 (T1)--V 0.671545 0.716957
|
|
26 (T2)--V 0.710770 0.786360
|
|
27 (T2)--V 0.710770 0.786360
|
|
28 (T2)--V 0.710770 0.786360
|
|
29 (T2)--V 0.930912 1.071393
|
|
30 (T2)--V 0.930912 1.071393
|
|
31 (T2)--V 0.930912 1.071393
|
|
32 (A1)--V 0.969661 1.206886
|
|
33 (E)--V 0.972149 0.999463
|
|
34 (E)--V 0.972149 0.999463
|
|
35 (T2)--V 1.062797 1.767199
|
|
36 (T2)--V 1.062797 1.767199
|
|
37 (T2)--V 1.062797 1.767199
|
|
38 (A1)--V 1.156309 2.149456
|
|
39 (T2)--V 1.292022 1.622854
|
|
40 (T2)--V 1.292022 1.622854
|
|
41 (T2)--V 1.292022 1.622854
|
|
42 (E)--V 1.452592 1.809764
|
|
43 (E)--V 1.452592 1.809764
|
|
44 (T1)--V 1.479005 1.609007
|
|
45 (T1)--V 1.479005 1.609007
|
|
46 (T1)--V 1.479005 1.609007
|
|
47 (A1)--V 1.584757 1.810404
|
|
48 (T2)--V 1.622072 1.760025
|
|
49 (T2)--V 1.622072 1.760025
|
|
50 (T2)--V 1.622072 1.760025
|
|
51 (T1)--V 1.782425 1.876462
|
|
52 (T1)--V 1.782425 1.876462
|
|
53 (T1)--V 1.782425 1.876462
|
|
54 (E)--V 1.881705 1.946439
|
|
55 (E)--V 1.881705 1.946439
|
|
56 (T2)--V 1.904183 2.157325
|
|
57 (T2)--V 1.904183 2.157325
|
|
58 (T2)--V 1.904183 2.157325
|
|
59 (A1)--V 2.082679 2.760735
|
|
60 (E)--V 2.085926 2.201832
|
|
61 (E)--V 2.085926 2.201832
|
|
62 (T2)--V 2.108901 2.324024
|
|
63 (T2)--V 2.108901 2.324024
|
|
64 (T2)--V 2.108901 2.324024
|
|
65 (T2)--V 2.183300 2.676604
|
|
66 (T2)--V 2.183300 2.676604
|
|
67 (T2)--V 2.183300 2.676604
|
|
68 (T1)--V 2.388366 2.455949
|
|
69 (T1)--V 2.388366 2.455949
|
|
70 (T1)--V 2.388366 2.455949
|
|
71 (T2)--V 2.465342 2.681841
|
|
72 (T2)--V 2.465342 2.681841
|
|
73 (T2)--V 2.465342 2.681841
|
|
74 (A1)--V 2.584393 2.929980
|
|
75 (T1)--V 2.658246 2.872724
|
|
76 (T1)--V 2.658246 2.872724
|
|
77 (T1)--V 2.658246 2.872724
|
|
78 (T2)--V 2.712266 3.493583
|
|
79 (T2)--V 2.712266 3.493583
|
|
80 (T2)--V 2.712266 3.493583
|
|
81 (A1)--V 2.922725 3.829091
|
|
82 (T2)--V 3.163354 3.663035
|
|
83 (T2)--V 3.163354 3.663035
|
|
84 (T2)--V 3.163354 3.663035
|
|
85 (E)--V 3.302155 3.772150
|
|
86 (E)--V 3.302155 3.772150
|
|
87 (T2)--V 3.462209 3.908048
|
|
88 (T2)--V 3.462209 3.908048
|
|
89 (T2)--V 3.462209 3.908048
|
|
90 (T1)--V 3.737270 3.955716
|
|
91 (T1)--V 3.737270 3.955716
|
|
92 (T1)--V 3.737270 3.955716
|
|
93 (T2)--V 3.773092 4.400212
|
|
94 (T2)--V 3.773092 4.400212
|
|
95 (T2)--V 3.773092 4.400212
|
|
96 (A1)--V 3.916566 4.232448
|
|
97 (T2)--V 4.075991 4.347896
|
|
98 (T2)--V 4.075991 4.347896
|
|
99 (T2)--V 4.075991 4.347896
|
|
100 (A2)--V 4.116199 4.213661
|
|
101 (E)--V 4.126255 4.514247
|
|
102 (E)--V 4.126255 4.514247
|
|
103 (E)--V 4.163857 4.425113
|
|
104 (E)--V 4.163857 4.425113
|
|
105 (A1)--V 4.199879 5.547849
|
|
106 (T1)--V 4.258155 4.428760
|
|
107 (T1)--V 4.258155 4.428760
|
|
108 (T1)--V 4.258155 4.428760
|
|
109 (T2)--V 4.548578 4.909527
|
|
110 (T2)--V 4.548578 4.909527
|
|
111 (T2)--V 4.548578 4.909527
|
|
112 (E)--V 4.725578 4.875031
|
|
113 (E)--V 4.725578 4.875031
|
|
114 (T2)--V 4.726779 5.245826
|
|
115 (T2)--V 4.726779 5.245826
|
|
116 (T2)--V 4.726779 5.245826
|
|
117 (A1)--V 4.757038 5.013524
|
|
118 (T1)--V 4.812059 5.111404
|
|
119 (T1)--V 4.812059 5.111404
|
|
120 (T1)--V 4.812059 5.111404
|
|
121 (T1)--V 4.878067 5.127413
|
|
122 (T1)--V 4.878067 5.127413
|
|
123 (T1)--V 4.878067 5.127413
|
|
124 (T2)--V 4.914051 5.114984
|
|
125 (T2)--V 4.914051 5.114984
|
|
126 (T2)--V 4.914051 5.114984
|
|
127 (A1)--V 5.193283 5.786580
|
|
128 (T2)--V 5.372784 5.636243
|
|
129 (T2)--V 5.372784 5.636243
|
|
130 (T2)--V 5.372784 5.636243
|
|
131 (T2)--V 5.430683 6.190472
|
|
132 (T2)--V 5.430683 6.190472
|
|
133 (T2)--V 5.430683 6.190472
|
|
134 (T1)--V 5.489467 5.642935
|
|
135 (T1)--V 5.489467 5.642935
|
|
136 (T1)--V 5.489467 5.642935
|
|
137 (E)--V 5.513533 5.831075
|
|
138 (E)--V 5.513533 5.831075
|
|
139 (T1)--V 5.677180 5.891479
|
|
140 (T1)--V 5.677180 5.891479
|
|
141 (T1)--V 5.677180 5.891479
|
|
142 (T2)--V 5.759625 6.521596
|
|
143 (T2)--V 5.759625 6.521596
|
|
144 (T2)--V 5.759625 6.521596
|
|
145 (T2)--V 6.021430 6.437006
|
|
146 (T2)--V 6.021430 6.437006
|
|
147 (T2)--V 6.021430 6.437006
|
|
148 (A1)--V 6.038134 7.420920
|
|
149 (E)--V 6.080248 6.729538
|
|
150 (E)--V 6.080248 6.729538
|
|
151 (T2)--V 6.263961 6.746444
|
|
152 (T2)--V 6.263961 6.746444
|
|
153 (T2)--V 6.263961 6.746444
|
|
154 (A1)--V 6.417563 6.983176
|
|
155 (E)--V 6.898497 7.314687
|
|
156 (E)--V 6.898497 7.314687
|
|
157 (T1)--V 7.012398 7.425295
|
|
158 (T1)--V 7.012398 7.425295
|
|
159 (T1)--V 7.012398 7.425295
|
|
160 (T2)--V 7.116970 8.017741
|
|
161 (T2)--V 7.116970 8.017741
|
|
162 (T2)--V 7.116970 8.017741
|
|
163 (T2)--V 7.480766 8.432797
|
|
164 (T2)--V 7.480766 8.432797
|
|
165 (T2)--V 7.480766 8.432797
|
|
166 (T1)--V 7.637405 8.208072
|
|
167 (T1)--V 7.637405 8.208072
|
|
168 (T1)--V 7.637405 8.208072
|
|
169 (E)--V 7.833997 8.286066
|
|
170 (E)--V 7.833997 8.286066
|
|
171 (T2)--V 8.185904 8.873746
|
|
172 (T2)--V 8.185904 8.873746
|
|
173 (T2)--V 8.185904 8.873746
|
|
174 (A1)--V 8.223373 9.298224
|
|
175 (T1)--V 9.500296 10.026026
|
|
176 (T1)--V 9.500296 10.026026
|
|
177 (T1)--V 9.500296 10.026026
|
|
178 (T2)--V 9.615725 11.123308
|
|
179 (T2)--V 9.615725 11.123308
|
|
180 (T2)--V 9.615725 11.123308
|
|
181 (T2)--V 9.848508 10.474346
|
|
182 (T2)--V 9.848508 10.474346
|
|
183 (T2)--V 9.848508 10.474346
|
|
184 (A1)--V 9.880069 14.023816
|
|
185 (E)--V 9.952221 10.604983
|
|
186 (E)--V 9.952221 10.604983
|
|
187 (E)--V 10.300043 11.156195
|
|
188 (E)--V 10.300043 11.156195
|
|
189 (T2)--V 10.475009 12.241870
|
|
190 (T2)--V 10.475009 12.241870
|
|
191 (T2)--V 10.475009 12.241870
|
|
192 (T1)--V 10.478306 11.368110
|
|
193 (T1)--V 10.478306 11.368110
|
|
194 (T1)--V 10.478306 11.368110
|
|
195 (A1)--V 10.866853 12.428258
|
|
196 (T2)--V 11.128135 12.214863
|
|
197 (T2)--V 11.128135 12.214863
|
|
198 (T2)--V 11.128135 12.214863
|
|
199 (T2)--V 11.443660 13.963500
|
|
200 (T2)--V 11.443660 13.963500
|
|
201 (T2)--V 11.443660 13.963500
|
|
202 (A1)--V 11.563460 13.034650
|
|
203 (T1)--V 11.824859 12.941646
|
|
204 (T1)--V 11.824859 12.941646
|
|
205 (T1)--V 11.824859 12.941646
|
|
206 (E)--V 12.400623 14.287772
|
|
207 (E)--V 12.400623 14.287772
|
|
208 (A2)--V 12.574106 12.935585
|
|
209 (T1)--V 12.732048 13.021619
|
|
210 (T1)--V 12.732048 13.021619
|
|
211 (T1)--V 12.732048 13.021619
|
|
212 (T2)--V 12.762501 13.167846
|
|
213 (T2)--V 12.762501 13.167846
|
|
214 (T2)--V 12.762501 13.167846
|
|
215 (E)--V 12.812219 13.217409
|
|
216 (E)--V 12.812219 13.217409
|
|
217 (T1)--V 12.862990 13.283356
|
|
218 (T1)--V 12.862990 13.283356
|
|
219 (T1)--V 12.862990 13.283356
|
|
220 (T2)--V 12.954484 13.665177
|
|
221 (T2)--V 12.954484 13.665177
|
|
222 (T2)--V 12.954484 13.665177
|
|
223 (A2)--V 13.000761 13.344656
|
|
224 (T2)--V 13.021893 14.849664
|
|
225 (T2)--V 13.021893 14.849664
|
|
226 (T2)--V 13.021893 14.849664
|
|
227 (A1)--V 13.027483 13.556337
|
|
228 (T1)--V 13.263152 13.700557
|
|
229 (T1)--V 13.263152 13.700557
|
|
230 (T1)--V 13.263152 13.700557
|
|
231 (E)--V 13.429374 13.979049
|
|
232 (E)--V 13.429374 13.979049
|
|
233 (T2)--V 13.434013 13.864302
|
|
234 (T2)--V 13.434013 13.864302
|
|
235 (T2)--V 13.434013 13.864302
|
|
236 (T2)--V 13.561287 14.095118
|
|
237 (T2)--V 13.561287 14.095118
|
|
238 (T2)--V 13.561287 14.095118
|
|
239 (A1)--V 13.641698 14.104557
|
|
240 (T1)--V 13.998247 14.581165
|
|
241 (T1)--V 13.998247 14.581165
|
|
242 (T1)--V 13.998247 14.581165
|
|
243 (T2)--V 14.079132 14.671249
|
|
244 (T2)--V 14.079132 14.671249
|
|
245 (T2)--V 14.079132 14.671249
|
|
246 (T1)--V 14.228704 14.868633
|
|
247 (T1)--V 14.228704 14.868633
|
|
248 (T1)--V 14.228704 14.868633
|
|
249 (E)--V 14.265438 14.778503
|
|
250 (E)--V 14.265438 14.778503
|
|
251 (E)--V 14.289000 14.966466
|
|
252 (E)--V 14.289000 14.966466
|
|
253 (T2)--V 14.354278 16.088102
|
|
254 (T2)--V 14.354278 16.088102
|
|
255 (T2)--V 14.354278 16.088102
|
|
256 (A1)--V 14.358987 16.153667
|
|
257 (T1)--V 14.473046 14.909781
|
|
258 (T1)--V 14.473046 14.909781
|
|
259 (T1)--V 14.473046 14.909781
|
|
260 (T2)--V 14.571774 15.170708
|
|
261 (T2)--V 14.571774 15.170708
|
|
262 (T2)--V 14.571774 15.170708
|
|
263 (T1)--V 14.784918 15.436487
|
|
264 (T1)--V 14.784918 15.436487
|
|
265 (T1)--V 14.784918 15.436487
|
|
266 (T2)--V 14.885284 15.466377
|
|
267 (T2)--V 14.885284 15.466377
|
|
268 (T2)--V 14.885284 15.466377
|
|
269 (E)--V 15.101709 15.939141
|
|
270 (E)--V 15.101709 15.939141
|
|
271 (A1)--V 15.539300 16.699107
|
|
272 (T2)--V 15.634659 16.714301
|
|
273 (T2)--V 15.634659 16.714301
|
|
274 (T2)--V 15.634659 16.714301
|
|
275 (A1)--V 15.679228 17.003855
|
|
276 (T2)--V 15.796321 16.648246
|
|
277 (T2)--V 15.796321 16.648246
|
|
278 (T2)--V 15.796321 16.648246
|
|
279 (E)--V 15.946358 16.625230
|
|
280 (E)--V 15.946358 16.625230
|
|
281 (T1)--V 16.614148 17.168900
|
|
282 (T1)--V 16.614148 17.168900
|
|
283 (T1)--V 16.614148 17.168900
|
|
284 (T2)--V 16.915636 18.682755
|
|
285 (T2)--V 16.915636 18.682755
|
|
286 (T2)--V 16.915636 18.682755
|
|
287 (T1)--V 17.440178 18.359578
|
|
288 (T1)--V 17.440178 18.359578
|
|
289 (T1)--V 17.440178 18.359578
|
|
290 (T2)--V 17.893660 18.903849
|
|
291 (T2)--V 17.893660 18.903849
|
|
292 (T2)--V 17.893660 18.903849
|
|
293 (E)--V 17.980786 19.153621
|
|
294 (E)--V 17.980786 19.153621
|
|
295 (T2)--V 18.377868 19.946939
|
|
296 (T2)--V 18.377868 19.946939
|
|
297 (T2)--V 18.377868 19.946939
|
|
298 (E)--V 18.500543 19.829206
|
|
299 (E)--V 18.500543 19.829206
|
|
300 (T1)--V 18.635712 19.694985
|
|
301 (T1)--V 18.635712 19.694985
|
|
302 (T1)--V 18.635712 19.694985
|
|
303 (T2)--V 18.954113 21.148052
|
|
304 (T2)--V 18.954113 21.148052
|
|
305 (T2)--V 18.954113 21.148052
|
|
306 (A1)--V 19.125247 20.249033
|
|
307 (A1)--V 20.848622 23.307921
|
|
308 (T2)--V 20.860192 23.094570
|
|
309 (T2)--V 20.860192 23.094570
|
|
310 (T2)--V 20.860192 23.094570
|
|
311 (A1)--V 43.126439 82.492096
|
|
Total kinetic energy from orbitals= 4.015595480405D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 C(13) 0.00000 0.00000 0.00000 0.00000
|
|
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
4 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
5 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
5 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
5 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Tue Apr 2 23:59:06 2019, MaxMem= 13421772800 cpu: 28.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-5\SP\ROCCSD(T)-FC\CC-pV5Z\C1H4\LOOS\02-Apr-2019\0\\
|
|
#p ROCCSD(T) cc-pV5Z pop=full gfprint\\G2\\0,1\C\H,1,1.09185419\H,1,1.
|
|
09185419,2,109.47122063\H,1,1.09185419,2,109.47122063,3,109.47122063,1
|
|
\H,1,1.09185419,2,109.47122063,3,109.47122063,-1\\Version=ES64L-G09Rev
|
|
D.01\State=1-A1\HF=-40.216757\MP2=-40.4311611\MP3=-40.4456182\PUHF=-40
|
|
.216757\PMP2-0=-40.4311611\MP4SDQ=-40.4473523\CCSD=-40.4473628\CCSD(T)
|
|
=-40.4545009\RMSD=2.602e-09\PG=TD [O(C1),4C3(H1)]\\@
|
|
|
|
|
|
IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL
|
|
QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS.
|
|
|
|
-- EYRING, WALTER, & KIMBALL, 1944
|
|
Job cpu time: 1 days 10 hours 3 minutes 36.9 seconds.
|
|
File lengths (MBytes): RWF= 2082 Int= 0 D2E= 0 Chk= 9 Scr= 1
|
|
Normal termination of Gaussian 09 at Tue Apr 2 23:59:07 2019.
|