30361 lines
2.0 MiB
30361 lines
2.0 MiB
Entering Gaussian System, Link 0=g09
|
|
Input=HCO.inp
|
|
Output=HCO.out
|
|
Initial command:
|
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42440/Gau-137042.inp" -scrdir="/mnt/beegfs/tmpdir/42440/"
|
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 137043.
|
|
|
|
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
|
Gaussian, Inc. All Rights Reserved.
|
|
|
|
This is part of the Gaussian(R) 09 program. It is based on
|
|
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
|
|
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
|
|
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
|
|
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
|
|
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
|
|
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
|
|
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
|
|
University), and the Gaussian 82(TM) system (copyright 1983,
|
|
Carnegie Mellon University). Gaussian is a federally registered
|
|
trademark of Gaussian, Inc.
|
|
|
|
This software contains proprietary and confidential information,
|
|
including trade secrets, belonging to Gaussian, Inc.
|
|
|
|
This software is provided under written license and may be
|
|
used, copied, transmitted, or stored only in accord with that
|
|
written license.
|
|
|
|
The following legend is applicable only to US Government
|
|
contracts under FAR:
|
|
|
|
RESTRICTED RIGHTS LEGEND
|
|
|
|
Use, reproduction and disclosure by the US Government is
|
|
subject to restrictions as set forth in subparagraphs (a)
|
|
and (c) of the Commercial Computer Software - Restricted
|
|
Rights clause in FAR 52.227-19.
|
|
|
|
Gaussian, Inc.
|
|
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
|
|
|
|
|
|
---------------------------------------------------------------
|
|
Warning -- This program may not be used in any manner that
|
|
competes with the business of Gaussian, Inc. or will provide
|
|
assistance to any competitor of Gaussian, Inc. The licensee
|
|
of this program is prohibited from giving any competitor of
|
|
Gaussian, Inc. access to this program. By using this program,
|
|
the user acknowledges that Gaussian, Inc. is engaged in the
|
|
business of creating and licensing software in the field of
|
|
computational chemistry and represents and warrants to the
|
|
licensee that it is not a competitor of Gaussian, Inc. and that
|
|
it will not use this program in any manner prohibited above.
|
|
---------------------------------------------------------------
|
|
|
|
|
|
Cite this work as:
|
|
Gaussian 09, Revision D.01,
|
|
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
|
|
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
|
|
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
|
|
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
|
|
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
|
|
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
|
|
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
|
|
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
|
|
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
|
|
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
|
|
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
|
|
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
|
|
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
|
|
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
|
|
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
|
|
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
|
|
|
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******************************************
|
|
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
|
4-Apr-2019
|
|
******************************************
|
|
%nproc=24
|
|
Will use up to 24 processors via shared memory.
|
|
%mem=100GB
|
|
-------------------------------------
|
|
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
|
-------------------------------------
|
|
1/38=1/1;
|
|
2/12=2,17=6,18=5,40=1/2;
|
|
3/5=16,6=3,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
|
4//1;
|
|
5/5=2,38=5/2;
|
|
8/5=-1,6=4,9=120000,10=1/1,4;
|
|
9/5=7,14=2/13;
|
|
6/7=3/1;
|
|
99/5=1,9=1/99;
|
|
Leave Link 1 at Thu Apr 4 01:45:54 2019, MaxMem= 13421772800 cpu: 1.4
|
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
|
--
|
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G2
|
|
--
|
|
Symbolic Z-matrix:
|
|
Charge = 0 Multiplicity = 2
|
|
C
|
|
O 1 CO
|
|
H 1 CH 2 HCO
|
|
Variables:
|
|
CO 1.17621
|
|
CH 1.1286
|
|
HCO 124.03532
|
|
|
|
NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0
|
|
NMic= 0 NMicF= 0.
|
|
Isotopes and Nuclear Properties:
|
|
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
|
in nuclear magnetons)
|
|
|
|
Atom 1 2 3
|
|
IAtWgt= 12 16 1
|
|
AtmWgt= 12.0000000 15.9949146 1.0078250
|
|
NucSpn= 0 0 1
|
|
AtZEff= 0.0000000 0.0000000 0.0000000
|
|
NQMom= 0.0000000 0.0000000 0.0000000
|
|
NMagM= 0.0000000 0.0000000 2.7928460
|
|
AtZNuc= 6.0000000 8.0000000 1.0000000
|
|
Leave Link 101 at Thu Apr 4 01:45:54 2019, MaxMem= 13421772800 cpu: 1.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
|
Input orientation:
|
|
---------------------------------------------------------------------
|
|
Center Atomic Atomic Coordinates (Angstroms)
|
|
Number Number Type X Y Z
|
|
---------------------------------------------------------------------
|
|
1 6 0 0.000000 0.000000 0.000000
|
|
2 8 0 0.000000 0.000000 1.176211
|
|
3 1 0 0.935259 0.000000 -0.631679
|
|
---------------------------------------------------------------------
|
|
Distance matrix (angstroms):
|
|
1 2 3
|
|
1 C 0.000000
|
|
2 O 1.176211 0.000000
|
|
3 H 1.128595 2.035479 0.000000
|
|
Stoichiometry CHO(2)
|
|
Framework group CS[SG(CHO)]
|
|
Deg. of freedom 3
|
|
Full point group CS NOp 2
|
|
Largest Abelian subgroup CS NOp 2
|
|
Largest concise Abelian subgroup C1 NOp 1
|
|
Standard orientation:
|
|
---------------------------------------------------------------------
|
|
Center Atomic Atomic Coordinates (Angstroms)
|
|
Number Number Type X Y Z
|
|
---------------------------------------------------------------------
|
|
1 6 0 0.062351 0.585200 0.000000
|
|
2 8 0 0.062351 -0.591010 0.000000
|
|
3 1 0 -0.872908 1.216880 0.000000
|
|
---------------------------------------------------------------------
|
|
Rotational constants (GHZ): 705.9011375 44.8277990 42.1510252
|
|
Leave Link 202 at Thu Apr 4 01:45:54 2019, MaxMem= 13421772800 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
|
Standard basis: CC-pV5Z (5D, 7F)
|
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
|
Ernie: 8 primitive shells out of 102 were deleted.
|
|
AO basis set (Overlap normalization):
|
|
Atom C1 Shell 1 S 9 bf 1 - 1 0.117825528522 1.105868501355 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 0.117825528522 1.105868501355 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 0.117825528522 1.105868501355 0.000000000000
|
|
0.1656000000D+01 0.1000000000D+01
|
|
Atom C1 Shell 4 S 1 bf 4 - 4 0.117825528522 1.105868501355 0.000000000000
|
|
0.6333000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 5 S 1 bf 5 - 5 0.117825528522 1.105868501355 0.000000000000
|
|
0.2545000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 6 S 1 bf 6 - 6 0.117825528522 1.105868501355 0.000000000000
|
|
0.1019000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 7 P 4 bf 7 - 9 0.117825528522 1.105868501355 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 0.117825528522 1.105868501355 0.000000000000
|
|
0.1085000000D+01 0.1000000000D+01
|
|
Atom C1 Shell 9 P 1 bf 13 - 15 0.117825528522 1.105868501355 0.000000000000
|
|
0.4496000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 10 P 1 bf 16 - 18 0.117825528522 1.105868501355 0.000000000000
|
|
0.1876000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 11 P 1 bf 19 - 21 0.117825528522 1.105868501355 0.000000000000
|
|
0.7606000000D-01 0.1000000000D+01
|
|
Atom C1 Shell 12 D 1 bf 22 - 26 0.117825528522 1.105868501355 0.000000000000
|
|
0.3134000000D+01 0.1000000000D+01
|
|
Atom C1 Shell 13 D 1 bf 27 - 31 0.117825528522 1.105868501355 0.000000000000
|
|
0.1233000000D+01 0.1000000000D+01
|
|
Atom C1 Shell 14 D 1 bf 32 - 36 0.117825528522 1.105868501355 0.000000000000
|
|
0.4850000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 15 D 1 bf 37 - 41 0.117825528522 1.105868501355 0.000000000000
|
|
0.1910000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 16 F 1 bf 42 - 48 0.117825528522 1.105868501355 0.000000000000
|
|
0.2006000000D+01 0.1000000000D+01
|
|
Atom C1 Shell 17 F 1 bf 49 - 55 0.117825528522 1.105868501355 0.000000000000
|
|
0.8380000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 18 F 1 bf 56 - 62 0.117825528522 1.105868501355 0.000000000000
|
|
0.3500000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 19 G 1 bf 63 - 71 0.117825528522 1.105868501355 0.000000000000
|
|
0.1753000000D+01 0.1000000000D+01
|
|
Atom C1 Shell 20 G 1 bf 72 - 80 0.117825528522 1.105868501355 0.000000000000
|
|
0.6780000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 21 H 1 bf 81 - 91 0.117825528522 1.105868501355 0.000000000000
|
|
0.1259000000D+01 0.1000000000D+01
|
|
Atom O2 Shell 22 S 9 bf 92 - 92 0.117825528522 -1.116847539523 0.000000000000
|
|
0.1642000000D+06 0.4491125664D-04
|
|
0.2459000000D+05 0.3616241695D-03
|
|
0.5592000000D+04 0.1883394278D-02
|
|
0.1582000000D+04 0.7883170888D-02
|
|
0.5161000000D+03 0.2799225967D-01
|
|
0.1872000000D+03 0.8371422459D-01
|
|
0.7393000000D+02 0.2063506539D+00
|
|
0.3122000000D+02 0.3768974880D+00
|
|
0.1381000000D+02 0.4149014015D+00
|
|
Atom O2 Shell 23 S 7 bf 93 - 93 0.117825528522 -1.116847539523 0.000000000000
|
|
0.1582000000D+04 -0.4284533954D-04
|
|
0.5161000000D+03 -0.2714396795D-03
|
|
0.1872000000D+03 -0.2950260819D-02
|
|
0.7393000000D+02 -0.1633497889D-01
|
|
0.3122000000D+02 -0.8525269497D-01
|
|
0.1381000000D+02 -0.2939748971D+00
|
|
0.6256000000D+01 -0.6542666235D+00
|
|
Atom O2 Shell 24 S 1 bf 94 - 94 0.117825528522 -1.116847539523 0.000000000000
|
|
0.2776000000D+01 0.1000000000D+01
|
|
Atom O2 Shell 25 S 1 bf 95 - 95 0.117825528522 -1.116847539523 0.000000000000
|
|
0.1138000000D+01 0.1000000000D+01
|
|
Atom O2 Shell 26 S 1 bf 96 - 96 0.117825528522 -1.116847539523 0.000000000000
|
|
0.4600000000D+00 0.1000000000D+01
|
|
Atom O2 Shell 27 S 1 bf 97 - 97 0.117825528522 -1.116847539523 0.000000000000
|
|
0.1829000000D+00 0.1000000000D+01
|
|
Atom O2 Shell 28 P 4 bf 98 - 100 0.117825528522 -1.116847539523 0.000000000000
|
|
0.1955000000D+03 0.6274451512D-02
|
|
0.4616000000D+02 0.5049634833D-01
|
|
0.1458000000D+02 0.2389349411D+00
|
|
0.5296000000D+01 0.7889610158D+00
|
|
Atom O2 Shell 29 P 1 bf 101 - 103 0.117825528522 -1.116847539523 0.000000000000
|
|
0.2094000000D+01 0.1000000000D+01
|
|
Atom O2 Shell 30 P 1 bf 104 - 106 0.117825528522 -1.116847539523 0.000000000000
|
|
0.8471000000D+00 0.1000000000D+01
|
|
Atom O2 Shell 31 P 1 bf 107 - 109 0.117825528522 -1.116847539523 0.000000000000
|
|
0.3368000000D+00 0.1000000000D+01
|
|
Atom O2 Shell 32 P 1 bf 110 - 112 0.117825528522 -1.116847539523 0.000000000000
|
|
0.1285000000D+00 0.1000000000D+01
|
|
Atom O2 Shell 33 D 1 bf 113 - 117 0.117825528522 -1.116847539523 0.000000000000
|
|
0.5879000000D+01 0.1000000000D+01
|
|
Atom O2 Shell 34 D 1 bf 118 - 122 0.117825528522 -1.116847539523 0.000000000000
|
|
0.2307000000D+01 0.1000000000D+01
|
|
Atom O2 Shell 35 D 1 bf 123 - 127 0.117825528522 -1.116847539523 0.000000000000
|
|
0.9050000000D+00 0.1000000000D+01
|
|
Atom O2 Shell 36 D 1 bf 128 - 132 0.117825528522 -1.116847539523 0.000000000000
|
|
0.3550000000D+00 0.1000000000D+01
|
|
Atom O2 Shell 37 F 1 bf 133 - 139 0.117825528522 -1.116847539523 0.000000000000
|
|
0.4016000000D+01 0.1000000000D+01
|
|
Atom O2 Shell 38 F 1 bf 140 - 146 0.117825528522 -1.116847539523 0.000000000000
|
|
0.1554000000D+01 0.1000000000D+01
|
|
Atom O2 Shell 39 F 1 bf 147 - 153 0.117825528522 -1.116847539523 0.000000000000
|
|
0.6010000000D+00 0.1000000000D+01
|
|
Atom O2 Shell 40 G 1 bf 154 - 162 0.117825528522 -1.116847539523 0.000000000000
|
|
0.3350000000D+01 0.1000000000D+01
|
|
Atom O2 Shell 41 G 1 bf 163 - 171 0.117825528522 -1.116847539523 0.000000000000
|
|
0.1189000000D+01 0.1000000000D+01
|
|
Atom O2 Shell 42 H 1 bf 172 - 182 0.117825528522 -1.116847539523 0.000000000000
|
|
0.2319000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 43 S 4 bf 183 - 183 -1.649557399306 2.299569308049 0.000000000000
|
|
0.4020000000D+03 0.5088104278D-02
|
|
0.6024000000D+02 0.3948295972D-01
|
|
0.1373000000D+02 0.2042718854D+00
|
|
0.3905000000D+01 0.8184370745D+00
|
|
Atom H3 Shell 44 S 1 bf 184 - 184 -1.649557399306 2.299569308049 0.000000000000
|
|
0.1283000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 45 S 1 bf 185 - 185 -1.649557399306 2.299569308049 0.000000000000
|
|
0.4655000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 46 S 1 bf 186 - 186 -1.649557399306 2.299569308049 0.000000000000
|
|
0.1811000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 47 S 1 bf 187 - 187 -1.649557399306 2.299569308049 0.000000000000
|
|
0.7279000000D-01 0.1000000000D+01
|
|
Atom H3 Shell 48 P 1 bf 188 - 190 -1.649557399306 2.299569308049 0.000000000000
|
|
0.4516000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 49 P 1 bf 191 - 193 -1.649557399306 2.299569308049 0.000000000000
|
|
0.1712000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 50 P 1 bf 194 - 196 -1.649557399306 2.299569308049 0.000000000000
|
|
0.6490000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 51 P 1 bf 197 - 199 -1.649557399306 2.299569308049 0.000000000000
|
|
0.2460000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 52 D 1 bf 200 - 204 -1.649557399306 2.299569308049 0.000000000000
|
|
0.2950000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 53 D 1 bf 205 - 209 -1.649557399306 2.299569308049 0.000000000000
|
|
0.1206000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 54 D 1 bf 210 - 214 -1.649557399306 2.299569308049 0.000000000000
|
|
0.4930000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 55 F 1 bf 215 - 221 -1.649557399306 2.299569308049 0.000000000000
|
|
0.2506000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 56 F 1 bf 222 - 228 -1.649557399306 2.299569308049 0.000000000000
|
|
0.8750000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 57 G 1 bf 229 - 237 -1.649557399306 2.299569308049 0.000000000000
|
|
0.2358000000D+01 0.1000000000D+01
|
|
There are 206 symmetry adapted cartesian basis functions of A' symmetry.
|
|
There are 116 symmetry adapted cartesian basis functions of A" symmetry.
|
|
There are 147 symmetry adapted basis functions of A' symmetry.
|
|
There are 90 symmetry adapted basis functions of A" symmetry.
|
|
237 basis functions, 371 primitive gaussians, 322 cartesian basis functions
|
|
8 alpha electrons 7 beta electrons
|
|
nuclear repulsion energy 26.4883024281 Hartrees.
|
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
|
NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
|
Integral buffers will be 131072 words long.
|
|
Raffenetti 2 integral format.
|
|
Two-electron integral symmetry is turned on.
|
|
Leave Link 301 at Thu Apr 4 01:45:54 2019, MaxMem= 13421772800 cpu: 1.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
|
One-electron integrals computed using PRISM.
|
|
NBasis= 237 RedAO= T EigKep= 6.25D-05 NBF= 147 90
|
|
NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 147 90
|
|
Leave Link 302 at Thu Apr 4 01:45:55 2019, MaxMem= 13421772800 cpu: 7.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
DipDrv: MaxL=1.
|
|
Leave Link 303 at Thu Apr 4 01:45:55 2019, MaxMem= 13421772800 cpu: 1.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 7.28D-02 ExpMax= 1.64D+05 ExpMxC= 5.16D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
|
|
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
|
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
Harris En= -113.312475134344
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (A') (A') (A') (A') (A') (A") (A') (A')
|
|
Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A')
|
|
(A") (A') (A') (A") (A') (A') (A") (A') (A') (A")
|
|
(A') (A') (A') (A') (A") (A') (A") (A') (A') (A")
|
|
(A") (A') (A') (A") (A") (A') (A') (A") (A') (A')
|
|
(A') (A') (A') (A") (A") (A') (A") (A') (A') (A')
|
|
(A") (A') (A") (A') (A') (A') (A") (A") (A') (A")
|
|
(A') (A") (A') (A') (A') (A") (A') (A') (A") (A')
|
|
(A') (A") (A") (A') (A') (A") (A') (A") (A') (A')
|
|
(A") (A') (A") (A') (A") (A') (A') (A") (A') (A")
|
|
(A') (A') (A") (A') (A') (A") (A') (A') (A') (A")
|
|
(A') (A") (A") (A') (A") (A') (A') (A') (A") (A')
|
|
(A') (A") (A') (A") (A") (A') (A') (A") (A") (A')
|
|
(A') (A') (A") (A') (A') (A") (A') (A") (A') (A')
|
|
(A") (A') (A") (A') (A") (A') (A') (A") (A") (A')
|
|
(A") (A') (A') (A") (A') (A') (A") (A") (A') (A')
|
|
(A') (A') (A") (A") (A') (A') (A') (A") (A') (A")
|
|
(A') (A") (A') (A') (A") (A') (A") (A') (A") (A')
|
|
(A') (A") (A") (A') (A") (A') (A") (A') (A") (A')
|
|
(A') (A") (A') (A") (A') (A") (A') (A') (A') (A')
|
|
(A") (A") (A') (A') (A") (A') (A') (A") (A') (A")
|
|
(A') (A") (A') (A') (A') (A") (A') (A") (A') (A")
|
|
(A') (A") (A') (A") (A') (A') (A") (A') (A') (A")
|
|
(A') (A") (A') (A') (A") (A') (A') (A') (A')
|
|
The electronic state of the initial guess is 2-A'.
|
|
Leave Link 401 at Thu Apr 4 01:45:55 2019, MaxMem= 13421772800 cpu: 13.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
|
Restricted open shell SCF:
|
|
Using DIIS extrapolation, IDIIS= 1040.
|
|
Integral symmetry usage will be decided dynamically.
|
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=599277095.
|
|
IVT= 339623 IEndB= 339623 NGot= 13421772800 MDV= 13022121859
|
|
LenX= 13022121859 LenY= 13022017734
|
|
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= 28203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -113.241549525663
|
|
DIIS: error= 3.23D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -113.241549525663 IErMin= 1 ErrMin= 3.23D-02
|
|
ErrMax= 3.23D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-01 BMatP= 2.11D-01
|
|
IDIUse=3 WtCom= 6.77D-01 WtEn= 3.23D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.190 Goal= None Shift= 0.000
|
|
GapD= 0.190 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
|
Damping current iteration by 5.00D-01
|
|
RMSDP=1.28D-03 MaxDP=1.21D-01 OVMax= 8.76D-02
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -113.267763405468 Delta-E= -0.026213879804 Rises=F Damp=T
|
|
DIIS: error= 1.48D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -113.267763405468 IErMin= 2 ErrMin= 1.48D-02
|
|
ErrMax= 1.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-02 BMatP= 2.11D-01
|
|
IDIUse=3 WtCom= 8.52D-01 WtEn= 1.48D-01
|
|
Coeff-Com: -0.678D+00 0.168D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.578D+00 0.158D+01
|
|
Gap= 0.195 Goal= None Shift= 0.000
|
|
RMSDP=2.16D-03 MaxDP=2.43D-01 DE=-2.62D-02 OVMax= 9.13D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -113.289003916005 Delta-E= -0.021240510537 Rises=F Damp=F
|
|
DIIS: error= 1.30D-02 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -113.289003916005 IErMin= 3 ErrMin= 1.30D-02
|
|
ErrMax= 1.30D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-02 BMatP= 4.99D-02
|
|
IDIUse=3 WtCom= 8.70D-01 WtEn= 1.30D-01
|
|
Coeff-Com: -0.420D+00 0.787D+00 0.633D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.365D+00 0.685D+00 0.680D+00
|
|
Gap= 0.192 Goal= None Shift= 0.000
|
|
RMSDP=9.25D-04 MaxDP=9.97D-02 DE=-2.12D-02 OVMax= 5.20D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -113.296956602892 Delta-E= -0.007952686887 Rises=F Damp=F
|
|
DIIS: error= 1.72D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -113.296956602892 IErMin= 4 ErrMin= 1.72D-03
|
|
ErrMax= 1.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-04 BMatP= 1.17D-02
|
|
IDIUse=3 WtCom= 9.83D-01 WtEn= 1.72D-02
|
|
Coeff-Com: -0.782D-01 0.138D+00 0.173D+00 0.768D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.768D-01 0.135D+00 0.170D+00 0.772D+00
|
|
Gap= 0.191 Goal= None Shift= 0.000
|
|
RMSDP=3.46D-04 MaxDP=3.57D-02 DE=-7.95D-03 OVMax= 1.15D-02
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -113.297393553064 Delta-E= -0.000436950172 Rises=F Damp=F
|
|
DIIS: error= 1.26D-03 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -113.297393553064 IErMin= 5 ErrMin= 1.26D-03
|
|
ErrMax= 1.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-05 BMatP= 2.40D-04
|
|
IDIUse=3 WtCom= 9.87D-01 WtEn= 1.26D-02
|
|
Coeff-Com: 0.493D-01-0.885D-01-0.152D+00 0.282D-01 0.116D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.487D-01-0.873D-01-0.150D+00 0.279D-01 0.116D+01
|
|
Gap= 0.192 Goal= None Shift= 0.000
|
|
RMSDP=1.73D-04 MaxDP=2.17D-02 DE=-4.37D-04 OVMax= 7.87D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -113.297573125166 Delta-E= -0.000179572103 Rises=F Damp=F
|
|
DIIS: error= 6.35D-04 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -113.297573125166 IErMin= 6 ErrMin= 6.35D-04
|
|
ErrMax= 6.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-05 BMatP= 9.14D-05
|
|
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.35D-03
|
|
Coeff-Com: 0.945D-02-0.165D-01-0.363D-01 0.482D-01-0.432D-01 0.104D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.939D-02-0.164D-01-0.360D-01 0.479D-01-0.429D-01 0.104D+01
|
|
Gap= 0.193 Goal= None Shift= 0.000
|
|
RMSDP=8.01D-05 MaxDP=8.19D-03 DE=-1.80D-04 OVMax= 2.77D-03
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -113.297619674960 Delta-E= -0.000046549794 Rises=F Damp=F
|
|
DIIS: error= 4.94D-04 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -113.297619674960 IErMin= 7 ErrMin= 4.94D-04
|
|
ErrMax= 4.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-06 BMatP= 1.36D-05
|
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.94D-03
|
|
Coeff-Com: 0.353D-02-0.600D-02-0.135D-01 0.359D-01-0.136D+00 0.164D-02
|
|
Coeff-Com: 0.111D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.351D-02-0.597D-02-0.134D-01 0.357D-01-0.136D+00 0.164D-02
|
|
Coeff: 0.111D+01
|
|
Gap= 0.193 Goal= None Shift= 0.000
|
|
RMSDP=5.21D-05 MaxDP=6.42D-03 DE=-4.65D-05 OVMax= 1.93D-03
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -113.297644516676 Delta-E= -0.000024841716 Rises=F Damp=F
|
|
DIIS: error= 2.86D-04 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -113.297644516676 IErMin= 8 ErrMin= 2.86D-04
|
|
ErrMax= 2.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-06 BMatP= 6.47D-06
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.86D-03
|
|
Coeff-Com: 0.619D-02-0.111D-01-0.143D-01-0.159D-01 0.132D+00-0.333D+00
|
|
Coeff-Com: -0.610D+00 0.185D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.618D-02-0.110D-01-0.143D-01-0.159D-01 0.131D+00-0.332D+00
|
|
Coeff: -0.609D+00 0.184D+01
|
|
Gap= 0.193 Goal= None Shift= 0.000
|
|
RMSDP=3.40D-05 MaxDP=3.07D-03 DE=-2.48D-05 OVMax= 2.18D-03
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -113.297657031848 Delta-E= -0.000012515172 Rises=F Damp=F
|
|
DIIS: error= 6.03D-05 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -113.297657031848 IErMin= 9 ErrMin= 6.03D-05
|
|
ErrMax= 6.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 1.67D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.398D-03 0.574D-03 0.257D-02-0.889D-03 0.459D-01 0.864D-01
|
|
Coeff-Com: -0.350D+00-0.345D-01 0.125D+01
|
|
Coeff: -0.398D-03 0.574D-03 0.257D-02-0.889D-03 0.459D-01 0.864D-01
|
|
Coeff: -0.350D+00-0.345D-01 0.125D+01
|
|
Gap= 0.194 Goal= None Shift= 0.000
|
|
RMSDP=1.42D-05 MaxDP=1.54D-03 DE=-1.25D-05 OVMax= 6.32D-04
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -113.297657861324 Delta-E= -0.000000829475 Rises=F Damp=F
|
|
DIIS: error= 2.20D-05 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -113.297657861324 IErMin=10 ErrMin= 2.20D-05
|
|
ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.86D-09 BMatP= 1.21D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.317D-03 0.568D-03 0.322D-03-0.177D-04-0.164D-01 0.248D-01
|
|
Coeff-Com: 0.121D+00-0.226D+00-0.193D+00 0.129D+01
|
|
Coeff: -0.317D-03 0.568D-03 0.322D-03-0.177D-04-0.164D-01 0.248D-01
|
|
Coeff: 0.121D+00-0.226D+00-0.193D+00 0.129D+01
|
|
Gap= 0.194 Goal= None Shift= 0.000
|
|
RMSDP=3.20D-06 MaxDP=3.14D-04 DE=-8.29D-07 OVMax= 2.18D-04
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -113.297657909763 Delta-E= -0.000000048439 Rises=F Damp=F
|
|
DIIS: error= 2.73D-06 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -113.297657909763 IErMin=11 ErrMin= 2.73D-06
|
|
ErrMax= 2.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 9.86D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.211D-04 0.464D-04 0.979D-05-0.563D-03-0.223D-02-0.468D-02
|
|
Coeff-Com: 0.149D-01 0.198D-01-0.545D-01-0.137D+00 0.116D+01
|
|
Coeff: -0.211D-04 0.464D-04 0.979D-05-0.563D-03-0.223D-02-0.468D-02
|
|
Coeff: 0.149D-01 0.198D-01-0.545D-01-0.137D+00 0.116D+01
|
|
Gap= 0.194 Goal= None Shift= 0.000
|
|
RMSDP=6.00D-07 MaxDP=6.97D-05 DE=-4.84D-08 OVMax= 3.36D-05
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
E= -113.297657911433 Delta-E= -0.000000001670 Rises=F Damp=F
|
|
DIIS: error= 7.24D-07 at cycle 12 NSaved= 12.
|
|
NSaved=12 IEnMin=12 EnMin= -113.297657911433 IErMin=12 ErrMin= 7.24D-07
|
|
ErrMax= 7.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-11 BMatP= 1.01D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.250D-04 0.443D-04 0.149D-03 0.511D-04 0.274D-03-0.876D-03
|
|
Coeff-Com: -0.667D-02 0.983D-02 0.175D-01-0.830D-01-0.727D-01 0.114D+01
|
|
Coeff: -0.250D-04 0.443D-04 0.149D-03 0.511D-04 0.274D-03-0.876D-03
|
|
Coeff: -0.667D-02 0.983D-02 0.175D-01-0.830D-01-0.727D-01 0.114D+01
|
|
Gap= 0.194 Goal= None Shift= 0.000
|
|
RMSDP=2.22D-07 MaxDP=2.17D-05 DE=-1.67D-09 OVMax= 5.49D-06
|
|
|
|
Cycle 13 Pass 1 IDiag 1:
|
|
E= -113.297657911523 Delta-E= -0.000000000090 Rises=F Damp=F
|
|
DIIS: error= 2.02D-07 at cycle 13 NSaved= 13.
|
|
NSaved=13 IEnMin=13 EnMin= -113.297657911523 IErMin=13 ErrMin= 2.02D-07
|
|
ErrMax= 2.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-12 BMatP= 6.43D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.837D-05 0.148D-04 0.205D-04-0.109D-04-0.234D-04 0.238D-03
|
|
Coeff-Com: 0.460D-03-0.223D-02 0.217D-02 0.114D-01-0.565D-01-0.513D-01
|
|
Coeff-Com: 0.110D+01
|
|
Coeff: -0.837D-05 0.148D-04 0.205D-04-0.109D-04-0.234D-04 0.238D-03
|
|
Coeff: 0.460D-03-0.223D-02 0.217D-02 0.114D-01-0.565D-01-0.513D-01
|
|
Coeff: 0.110D+01
|
|
Gap= 0.194 Goal= None Shift= 0.000
|
|
RMSDP=1.34D-07 MaxDP=1.38D-05 DE=-9.00D-11 OVMax= 2.41D-06
|
|
|
|
Cycle 14 Pass 1 IDiag 1:
|
|
E= -113.297657911533 Delta-E= -0.000000000011 Rises=F Damp=F
|
|
DIIS: error= 7.67D-08 at cycle 14 NSaved= 14.
|
|
NSaved=14 IEnMin=14 EnMin= -113.297657911533 IErMin=14 ErrMin= 7.67D-08
|
|
ErrMax= 7.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-13 BMatP= 5.24D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.620D-06 0.118D-05-0.486D-05-0.151D-04-0.202D-04 0.515D-04
|
|
Coeff-Com: 0.564D-03-0.748D-03-0.849D-03 0.610D-02-0.100D-02-0.780D-01
|
|
Coeff-Com: 0.647D-01 0.101D+01
|
|
Coeff: -0.620D-06 0.118D-05-0.486D-05-0.151D-04-0.202D-04 0.515D-04
|
|
Coeff: 0.564D-03-0.748D-03-0.849D-03 0.610D-02-0.100D-02-0.780D-01
|
|
Coeff: 0.647D-01 0.101D+01
|
|
Gap= 0.194 Goal= None Shift= 0.000
|
|
RMSDP=6.10D-08 MaxDP=5.99D-06 DE=-1.07D-11 OVMax= 7.80D-07
|
|
|
|
Cycle 15 Pass 1 IDiag 1:
|
|
E= -113.297657911534 Delta-E= -0.000000000001 Rises=F Damp=F
|
|
DIIS: error= 1.39D-08 at cycle 15 NSaved= 15.
|
|
NSaved=15 IEnMin=15 EnMin= -113.297657911534 IErMin=15 ErrMin= 1.39D-08
|
|
ErrMax= 1.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-14 BMatP= 4.22D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.512D-06-0.931D-06-0.301D-06-0.626D-06 0.556D-05-0.469D-04
|
|
Coeff-Com: -0.502D-04 0.239D-03-0.140D-03-0.110D-02 0.422D-02 0.774D-02
|
|
Coeff-Com: -0.856D-01-0.574D-01 0.113D+01
|
|
Coeff: 0.512D-06-0.931D-06-0.301D-06-0.626D-06 0.556D-05-0.469D-04
|
|
Coeff: -0.502D-04 0.239D-03-0.140D-03-0.110D-02 0.422D-02 0.774D-02
|
|
Coeff: -0.856D-01-0.574D-01 0.113D+01
|
|
Gap= 0.194 Goal= None Shift= 0.000
|
|
RMSDP=9.02D-09 MaxDP=8.15D-07 DE=-8.24D-13 OVMax= 1.28D-07
|
|
|
|
SCF Done: E(ROHF) = -113.297657912 A.U. after 15 cycles
|
|
NFock= 15 Conv=0.90D-08 -V/T= 2.0014
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.131353362933D+02 PE=-3.201483250408D+02 EE= 6.722702840792D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Thu Apr 4 01:46:17 2019, MaxMem= 13421772800 cpu: 510.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
ExpMin= 7.28D-02 ExpMax= 1.64D+05 ExpMxC= 5.16D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 2.09D-04
|
|
Largest core mixing into a valence orbital is 3.00D-05
|
|
Largest valence mixing into a core orbital is 2.26D-04
|
|
Largest core mixing into a valence orbital is 3.34D-05
|
|
Range of M.O.s used for correlation: 3 237
|
|
NBasis= 237 NAE= 8 NBE= 7 NFC= 2 NFV= 0
|
|
NROrb= 235 NOA= 6 NOB= 5 NVA= 229 NVB= 230
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.30400968D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.29530792D+02
|
|
|
|
Singles contribution to E2= -0.3235061634D-02
|
|
Leave Link 801 at Thu Apr 4 01:46:25 2019, MaxMem= 13421772800 cpu: 198.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 6 LenV= 13419900395
|
|
LASXX= 19230185 LTotXX= 19230185 LenRXX= 19230185
|
|
LTotAB= 19516900 MaxLAS= 73324230 LenRXY= 73324230
|
|
NonZer= 75446280 LenScr= 113377280 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 205931695
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 Pass 1: I= 1 to 6.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 5 LenV= 13419900395
|
|
LASXX= 16051378 LTotXX= 16051378 LenRXX= 61103525
|
|
LTotAB= 15455460 MaxLAS= 61103525 LenRXY= 15455460
|
|
NonZer= 62871900 LenScr= 94502912 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 171061897
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=2 Pass 1: I= 1 to 5.
|
|
(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 = 0.1376883253D-01 E2= -0.5139038786D-01
|
|
alpha-beta T2 = 0.8150347369D-01 E2= -0.3100516036D+00
|
|
beta-beta T2 = 0.1505461192D-01 E2= -0.4817621084D-01
|
|
ANorm= 0.1054740024D+01
|
|
E2 = -0.4128532639D+00 EUMP2 = -0.11371051117544D+03
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.11329765791D+03 E(PMP2)= -0.11371051118D+03
|
|
Leave Link 804 at Thu Apr 4 01:48:10 2019, MaxMem= 13421772800 cpu: 2517.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
Frozen-core window: NFC= 2 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=598939238.
|
|
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= 28203 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= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
MP4(R+Q)= 0.18607661D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 8.6551297D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4032624112
|
|
E3= 0.78489310D-02 EROMP3= -0.11370266224D+03
|
|
E4(SDQ)= -0.81917762D-02 ROMP4(SDQ)= -0.11371085402D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.40303077 E(Corr)= -113.70068868
|
|
NORM(A)= 0.10512150D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 3.9889944D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4011583465
|
|
DE(Corr)= -0.39497182 E(CORR)= -113.69262973 Delta= 8.06D-03
|
|
NORM(A)= 0.10508118D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 2.9365779D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4059896827
|
|
DE(Corr)= -0.39898048 E(CORR)= -113.69663839 Delta=-4.01D-03
|
|
NORM(A)= 0.10536169D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 2.2699814D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4126670458
|
|
DE(Corr)= -0.40158857 E(CORR)= -113.69924648 Delta=-2.61D-03
|
|
NORM(A)= 0.10677050D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 1.0479827D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4112650558
|
|
DE(Corr)= -0.41499988 E(CORR)= -113.71265780 Delta=-1.34D-02
|
|
NORM(A)= 0.10638261D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 9.6483426D-03 conv= 1.00D-05.
|
|
RLE energy= -0.4113682809
|
|
DE(Corr)= -0.41108328 E(CORR)= -113.70874119 Delta= 3.92D-03
|
|
NORM(A)= 0.10646289D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 3.8144924D-03 conv= 1.00D-05.
|
|
RLE energy= -0.4113323931
|
|
DE(Corr)= -0.41133812 E(CORR)= -113.70899603 Delta=-2.55D-04
|
|
NORM(A)= 0.10647718D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 2.2429930D-03 conv= 1.00D-05.
|
|
RLE energy= -0.4113575259
|
|
DE(Corr)= -0.41136836 E(CORR)= -113.70902627 Delta=-3.02D-05
|
|
NORM(A)= 0.10647825D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 9.8428018D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4113557026
|
|
DE(Corr)= -0.41134447 E(CORR)= -113.70900238 Delta= 2.39D-05
|
|
NORM(A)= 0.10647948D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 3.8347774D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4113514431
|
|
DE(Corr)= -0.41135436 E(CORR)= -113.70901227 Delta=-9.89D-06
|
|
NORM(A)= 0.10647883D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 1.8175904D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4113542080
|
|
DE(Corr)= -0.41135278 E(CORR)= -113.70901069 Delta= 1.58D-06
|
|
NORM(A)= 0.10647912D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 6.7297653D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4113541519
|
|
DE(Corr)= -0.41135400 E(CORR)= -113.70901191 Delta=-1.22D-06
|
|
NORM(A)= 0.10647921D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 3.0446031D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4113545388
|
|
DE(Corr)= -0.41135431 E(CORR)= -113.70901222 Delta=-3.12D-07
|
|
NORM(A)= 0.10647935D+01
|
|
Iteration Nr. 14
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 1.7823944D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4113547472
|
|
DE(Corr)= -0.41135463 E(CORR)= -113.70901254 Delta=-3.23D-07
|
|
NORM(A)= 0.10647941D+01
|
|
Iteration Nr. 15
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
|
NAB= 30 NAA= 15 NBB= 10.
|
|
Norm of the A-vectors is 8.9796421D-06 conv= 1.00D-05.
|
|
RLE energy= -0.4113547163
|
|
DE(Corr)= -0.41135468 E(CORR)= -113.70901259 Delta=-4.82D-08
|
|
NORM(A)= 0.10647945D+01
|
|
CI/CC converged in 15 iterations to DelEn=-4.82D-08 Conv= 1.00D-07 ErrA1= 8.98D-06 Conv= 1.00D-05
|
|
Largest amplitude= 8.88D-02
|
|
Time for triples= 51652.02 seconds.
|
|
T4(CCSD)= -0.21338440D-01
|
|
T5(CCSD)= 0.16459213D-02
|
|
CCSD(T)= -0.11372870511D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Thu Apr 4 02:32:05 2019, MaxMem= 13421772800 cpu: 61152.5
|
|
(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 (A') (A') (A') (A') (A') (A") (A') (A')
|
|
Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A')
|
|
(A") (A') (A') (A") (A') (A") (A') (A') (A') (A")
|
|
(A') (A') (A') (A') (A") (A') (A') (A") (A') (A")
|
|
(A") (A') (A') (A") (A') (A") (A') (A") (A') (A')
|
|
(A') (A') (A") (A') (A") (A') (A") (A') (A') (A')
|
|
(A") (A') (A") (A') (A') (A') (A") (A") (A') (A")
|
|
(A") (A') (A') (A') (A') (A") (A') (A') (A") (A')
|
|
(A") (A') (A") (A") (A') (A') (A') (A") (A') (A')
|
|
(A") (A') (A') (A") (A") (A') (A") (A') (A") (A')
|
|
(A') (A') (A") (A') (A') (A") (A') (A') (A") (A')
|
|
(A') (A") (A") (A') (A") (A') (A') (A') (A") (A')
|
|
(A') (A") (A') (A") (A") (A') (A") (A') (A") (A')
|
|
(A') (A") (A') (A') (A') (A") (A') (A") (A') (A')
|
|
(A") (A') (A") (A') (A") (A') (A") (A') (A") (A')
|
|
(A") (A') (A') (A") (A') (A") (A') (A") (A') (A')
|
|
(A') (A") (A') (A") (A') (A') (A") (A') (A") (A')
|
|
(A') (A") (A') (A') (A") (A') (A") (A') (A") (A')
|
|
(A') (A") (A") (A') (A") (A') (A") (A') (A") (A')
|
|
(A") (A') (A') (A") (A') (A") (A') (A') (A') (A')
|
|
(A") (A') (A") (A") (A') (A') (A') (A") (A') (A")
|
|
(A') (A") (A') (A') (A') (A") (A') (A") (A') (A")
|
|
(A') (A") (A') (A") (A') (A') (A") (A') (A') (A")
|
|
(A') (A") (A') (A') (A") (A') (A') (A') (A')
|
|
The electronic state is 2-A'.
|
|
Alpha occ. eigenvalues -- -20.61430 -11.35987 -1.45864 -0.85624 -0.70825
|
|
Alpha occ. eigenvalues -- -0.64565 -0.58203 -0.38205
|
|
Alpha virt. eigenvalues -- 0.09217 0.09892 0.17151 0.18991 0.22879
|
|
Alpha virt. eigenvalues -- 0.27169 0.32963 0.39297 0.44059 0.44625
|
|
Alpha virt. eigenvalues -- 0.47038 0.51870 0.55271 0.63075 0.63330
|
|
Alpha virt. eigenvalues -- 0.71777 0.72776 0.78090 0.81835 0.84761
|
|
Alpha virt. eigenvalues -- 0.88073 0.90009 0.98913 1.04710 1.13904
|
|
Alpha virt. eigenvalues -- 1.18071 1.31297 1.32298 1.34307 1.40071
|
|
Alpha virt. eigenvalues -- 1.47482 1.48203 1.50475 1.53170 1.58727
|
|
Alpha virt. eigenvalues -- 1.59764 1.60415 1.65947 1.76997 1.79234
|
|
Alpha virt. eigenvalues -- 1.85663 1.90712 1.92265 1.96676 2.01099
|
|
Alpha virt. eigenvalues -- 2.01645 2.04663 2.10974 2.17086 2.33687
|
|
Alpha virt. eigenvalues -- 2.43294 2.54999 2.62189 2.71237 2.73524
|
|
Alpha virt. eigenvalues -- 2.80666 2.94295 2.96693 3.02588 3.08696
|
|
Alpha virt. eigenvalues -- 3.14178 3.14360 3.18868 3.24327 3.32603
|
|
Alpha virt. eigenvalues -- 3.42606 3.47951 3.55922 3.59498 3.70031
|
|
Alpha virt. eigenvalues -- 3.74374 3.75670 3.78514 3.84817 3.85279
|
|
Alpha virt. eigenvalues -- 3.85868 4.00328 4.04482 4.07214 4.21387
|
|
Alpha virt. eigenvalues -- 4.22409 4.30190 4.41618 4.43586 4.55797
|
|
Alpha virt. eigenvalues -- 4.57954 4.59833 4.64697 4.68107 4.71555
|
|
Alpha virt. eigenvalues -- 4.73537 4.87044 4.95556 5.02877 5.11705
|
|
Alpha virt. eigenvalues -- 5.12505 5.32954 5.41495 5.44525 5.48450
|
|
Alpha virt. eigenvalues -- 5.86636 5.89876 6.04669 6.05057 6.13055
|
|
Alpha virt. eigenvalues -- 6.32742 6.41124 6.52228 6.60968 6.94230
|
|
Alpha virt. eigenvalues -- 7.01314 7.06686 7.13609 7.15052 7.20044
|
|
Alpha virt. eigenvalues -- 7.27184 7.32969 7.38504 7.49875 7.51616
|
|
Alpha virt. eigenvalues -- 7.56034 7.66023 7.67098 7.78622 7.80549
|
|
Alpha virt. eigenvalues -- 7.88113 8.26780 8.42225 8.52557 8.60791
|
|
Alpha virt. eigenvalues -- 8.74732 8.81008 8.83856 8.92390 8.98751
|
|
Alpha virt. eigenvalues -- 9.05120 9.30382 9.34109 9.50082 9.54150
|
|
Alpha virt. eigenvalues -- 9.81712 9.81747 9.92945 9.95847 9.97674
|
|
Alpha virt. eigenvalues -- 10.04495 10.06848 10.07502 10.20373 10.29537
|
|
Alpha virt. eigenvalues -- 10.54253 10.73322 10.80471 10.81887 10.95783
|
|
Alpha virt. eigenvalues -- 11.05636 11.15504 11.16284 11.47625 11.50844
|
|
Alpha virt. eigenvalues -- 11.92783 12.09742 12.31618 12.66358 12.66498
|
|
Alpha virt. eigenvalues -- 12.71926 12.72021 13.00298 13.21142 13.29176
|
|
Alpha virt. eigenvalues -- 13.31891 13.43697 13.54302 13.60192 13.79554
|
|
Alpha virt. eigenvalues -- 13.81403 14.05541 14.11193 14.13828 14.16872
|
|
Alpha virt. eigenvalues -- 14.23630 14.23752 14.32223 14.47226 14.52131
|
|
Alpha virt. eigenvalues -- 14.69963 14.71330 14.93711 15.13184 15.18603
|
|
Alpha virt. eigenvalues -- 15.54298 15.81117 16.04369 16.11979 16.19855
|
|
Alpha virt. eigenvalues -- 16.27024 16.76039 16.82828 16.88771 17.26083
|
|
Alpha virt. eigenvalues -- 17.43640 17.62110 17.99653 18.24329 18.50117
|
|
Alpha virt. eigenvalues -- 18.50782 18.53898 18.82840 18.83699 19.04905
|
|
Alpha virt. eigenvalues -- 19.05942 19.31859 19.36214 19.45458 19.60022
|
|
Alpha virt. eigenvalues -- 19.61012 19.76425 19.88718 20.28898 21.19512
|
|
Alpha virt. eigenvalues -- 21.41780 22.20791 22.25941 22.44386 23.31739
|
|
Alpha virt. eigenvalues -- 23.44286 24.05424 39.74574 63.65471
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -20.61430 -11.35987 -1.45864 -0.85624 -0.70825
|
|
1 1 C 1S 0.00001 0.56566 -0.05837 -0.08119 -0.00704
|
|
2 2S 0.00009 -0.42054 0.09503 0.13726 0.01259
|
|
3 3S 0.00021 0.07852 -0.00923 -0.01628 0.00123
|
|
4 4S -0.00041 0.00274 0.14022 0.22588 0.01981
|
|
5 5S -0.00176 0.00142 0.12531 0.26595 -0.03337
|
|
6 6S -0.00021 0.00010 0.00835 0.02845 -0.06368
|
|
7 7PX 0.00000 -0.00045 -0.00144 -0.03198 0.03992
|
|
8 7PY -0.00005 -0.00031 -0.04121 0.01593 -0.06815
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00006 -0.00001 -0.00270 -0.05646 0.06979
|
|
11 8PY -0.00012 -0.00029 -0.07011 0.02667 -0.12142
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX -0.00044 -0.00020 -0.00553 -0.07811 0.10165
|
|
14 9PY 0.00181 -0.00084 -0.07543 0.05393 -0.14344
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX -0.00012 -0.00026 -0.00399 -0.03186 0.07116
|
|
17 10PY 0.00081 -0.00026 -0.01924 0.04205 -0.07160
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 -0.00005 0.00052 -0.00593 0.00548
|
|
20 11PY -0.00001 -0.00003 -0.00004 0.00925 0.00523
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 -0.00001 0.00023 -0.00165 -0.00110 -0.00051
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|
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
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|
25 12D+2 -0.00003 0.00003 -0.00272 -0.00003 -0.00232
|
|
26 12D-2 0.00000 0.00002 0.00005 -0.00073 0.00032
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|
27 13D 0 0.00005 -0.00054 -0.00591 -0.00354 -0.00204
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28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
30 13D+2 0.00008 -0.00040 -0.01002 0.00052 -0.00913
|
|
31 13D-2 0.00000 -0.00008 -0.00027 -0.00266 -0.00001
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|
32 14D 0 0.00016 -0.00026 -0.00945 -0.00421 -0.00043
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|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 14D+2 0.00061 -0.00040 -0.01696 0.00492 -0.01602
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|
36 14D-2 -0.00021 0.00006 0.00067 -0.00444 -0.00005
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37 15D 0 0.00008 -0.00013 -0.00232 0.00314 0.00576
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38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
40 15D+2 0.00017 -0.00007 -0.00488 0.00610 -0.00037
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|
41 15D-2 -0.00003 -0.00002 -0.00050 -0.00004 0.00386
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|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
43 16F+1 -0.00001 0.00001 0.00004 0.00022 -0.00021
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|
44 16F-1 0.00000 0.00008 0.00075 0.00009 0.00070
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45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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47 16F+3 0.00000 0.00000 0.00004 0.00032 -0.00065
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|
48 16F-3 -0.00001 0.00014 0.00132 0.00081 0.00068
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|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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50 17F+1 0.00005 0.00004 0.00034 0.00110 -0.00106
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51 17F-1 -0.00009 0.00011 0.00228 -0.00024 0.00191
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52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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54 17F+3 0.00003 0.00004 0.00007 0.00150 -0.00223
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|
55 17F-3 -0.00002 0.00029 0.00422 0.00178 0.00147
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|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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57 18F+1 0.00003 0.00002 0.00024 -0.00012 -0.00100
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|
58 18F-1 -0.00007 0.00005 0.00186 -0.00045 0.00116
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59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 18F+3 0.00000 0.00002 0.00071 0.00110 -0.00168
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62 18F-3 -0.00002 0.00011 0.00457 0.00066 -0.00018
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63 19G 0 0.00000 0.00005 0.00023 0.00017 0.00028
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64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 19G+2 -0.00001 0.00006 0.00029 0.00010 0.00050
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67 19G-2 0.00000 0.00002 0.00002 0.00002 0.00007
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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70 19G+4 -0.00001 0.00007 0.00046 0.00013 0.00075
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71 19G-4 0.00000 -0.00001 -0.00006 -0.00032 0.00037
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72 20G 0 0.00002 0.00003 0.00058 0.00018 0.00039
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74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 20G+2 0.00000 0.00004 0.00082 -0.00007 0.00107
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76 20G-2 0.00002 0.00000 -0.00001 0.00012 0.00012
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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79 20G+4 -0.00002 0.00006 0.00160 -0.00038 0.00127
|
|
80 20G-4 -0.00002 -0.00002 -0.00035 -0.00073 0.00178
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|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 -0.00001 -0.00002 -0.00009 0.00008
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|
83 21H-1 -0.00001 -0.00002 -0.00017 -0.00005 -0.00035
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 -0.00001 0.00000 -0.00007 0.00006
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|
87 21H-3 -0.00001 -0.00004 -0.00022 -0.00020 -0.00029
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|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
90 21H+5 0.00000 0.00001 -0.00006 -0.00001 0.00009
|
|
91 21H-5 -0.00001 -0.00005 -0.00029 -0.00015 -0.00070
|
|
92 2 O 1S 0.57128 -0.00025 -0.10991 0.05046 0.03105
|
|
93 2S -0.42624 0.00035 0.18945 -0.08957 -0.05573
|
|
94 3S 0.06392 0.00006 0.00673 -0.00474 -0.00334
|
|
95 4S 0.00047 0.00026 0.30541 -0.15525 -0.10089
|
|
96 5S 0.00335 -0.00045 0.40837 -0.22597 -0.15944
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|
97 6S 0.00155 -0.00031 0.13053 -0.11125 -0.10516
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|
98 7PX 0.00003 0.00001 -0.00115 -0.01545 0.03499
|
|
99 7PY 0.00141 0.00015 0.03138 0.05682 0.09620
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|
100 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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101 8PX -0.00002 0.00002 -0.00195 -0.02653 0.06020
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102 8PY -0.00029 0.00032 0.05204 0.09687 0.16518
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103 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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104 9PX 0.00001 0.00003 -0.00264 -0.03934 0.08918
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|
105 9PY 0.00080 0.00005 0.08455 0.14301 0.24074
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106 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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107 10PX 0.00000 0.00014 -0.00164 -0.03014 0.07624
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108 10PY 0.00164 -0.00010 0.05705 0.12528 0.21335
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109 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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110 11PX 0.00000 0.00006 -0.00058 -0.00359 0.02443
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111 11PY 0.00019 0.00000 0.00512 0.03776 0.06926
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112 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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113 12D 0 0.00005 -0.00001 -0.00066 -0.00030 -0.00059
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114 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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115 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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116 12D+2 -0.00009 -0.00002 -0.00085 -0.00069 -0.00121
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117 12D-2 0.00002 0.00000 -0.00005 -0.00028 0.00048
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118 13D 0 -0.00014 -0.00002 -0.00210 -0.00149 -0.00281
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119 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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120 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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121 13D+2 0.00007 -0.00006 -0.00373 -0.00280 -0.00511
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122 13D-2 -0.00003 -0.00001 -0.00014 -0.00143 0.00234
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123 14D 0 -0.00022 0.00000 -0.00920 -0.00518 -0.00935
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124 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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125 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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126 14D+2 -0.00039 -0.00003 -0.01608 -0.00944 -0.01748
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127 14D-2 0.00001 0.00000 -0.00021 -0.00467 0.00745
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128 15D 0 -0.00029 0.00000 -0.00690 -0.00468 -0.00988
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129 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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130 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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131 15D+2 -0.00046 -0.00004 -0.01128 -0.01088 -0.01774
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132 15D-2 0.00000 0.00006 -0.00004 -0.00230 0.00392
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133 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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134 16F+1 0.00000 0.00000 0.00000 -0.00001 0.00003
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135 16F-1 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001
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136 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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137 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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138 16F+3 0.00000 0.00000 0.00000 0.00005 -0.00012
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139 16F-3 -0.00001 -0.00001 -0.00009 -0.00014 -0.00019
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140 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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141 17F+1 0.00000 0.00000 0.00000 0.00017 -0.00029
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142 17F-1 -0.00005 -0.00001 -0.00200 -0.00062 -0.00174
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143 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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144 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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145 17F+3 0.00000 0.00001 0.00003 0.00091 -0.00160
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146 17F-3 -0.00008 -0.00003 -0.00287 -0.00110 -0.00289
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147 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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149 18F-1 -0.00010 -0.00003 -0.00332 -0.00135 -0.00349
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150 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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151 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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152 18F+3 -0.00001 -0.00002 -0.00006 0.00086 -0.00141
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153 18F-3 -0.00016 -0.00004 -0.00474 -0.00229 -0.00501
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154 19G 0 0.00001 0.00000 0.00006 0.00004 0.00007
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155 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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156 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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157 19G+2 0.00001 0.00000 0.00010 0.00005 0.00010
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158 19G-2 0.00000 0.00000 0.00000 0.00002 -0.00004
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159 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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160 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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161 19G+4 0.00001 0.00000 0.00014 0.00006 0.00015
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162 19G-4 0.00000 0.00000 0.00000 0.00007 -0.00011
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163 20G 0 0.00001 0.00001 0.00061 0.00020 0.00068
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164 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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165 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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166 20G+2 0.00002 0.00002 0.00092 0.00030 0.00100
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167 20G-2 0.00000 0.00000 0.00001 0.00013 -0.00021
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168 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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169 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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170 20G+4 0.00004 0.00003 0.00129 0.00039 0.00131
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171 20G-4 -0.00001 0.00001 0.00001 0.00034 -0.00059
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176 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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177 21H+3 0.00000 0.00000 0.00000 -0.00003 0.00005
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178 21H-3 0.00001 0.00001 0.00017 0.00005 0.00019
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180 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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181 21H+5 0.00000 0.00000 0.00000 -0.00008 0.00013
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182 21H-5 0.00001 0.00002 0.00024 0.00006 0.00024
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183 3 H 1S 0.00000 0.00006 0.00311 0.03118 -0.02536
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186 4S -0.00024 -0.00020 0.00065 0.13587 -0.08672
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187 5S 0.00001 0.00004 0.00102 0.01002 -0.02294
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188 6PX 0.00000 0.00002 0.00012 0.00105 -0.00077
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189 6PY 0.00000 -0.00001 -0.00018 -0.00071 0.00043
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190 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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191 7PX 0.00001 -0.00001 0.00046 0.00346 -0.00258
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192 7PY -0.00001 -0.00001 -0.00063 -0.00242 0.00141
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193 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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194 8PX -0.00031 0.00014 0.00155 0.01943 -0.01484
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195 8PY 0.00020 -0.00010 -0.00216 -0.01380 0.00701
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196 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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197 9PX -0.00011 -0.00006 -0.00153 0.01842 -0.00673
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199 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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210 12D 0 0.00005 -0.00003 -0.00012 -0.00242 0.00102
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214 12D-2 0.00008 -0.00003 -0.00013 -0.00440 0.00190
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215 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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223 14F+1 0.00001 -0.00001 0.00014 -0.00056 0.00071
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224 14F-1 0.00000 0.00001 -0.00009 0.00032 -0.00038
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227 14F+3 0.00000 -0.00001 0.00005 -0.00025 -0.00027
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228 14F-3 0.00001 -0.00002 0.00014 -0.00103 0.00090
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230 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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231 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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232 15G+2 0.00000 0.00000 0.00001 -0.00003 0.00003
|
|
233 15G-2 0.00000 0.00000 0.00000 0.00008 -0.00007
|
|
234 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
235 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 15G+4 0.00000 -0.00001 0.00000 -0.00012 0.00002
|
|
237 15G-4 0.00000 0.00000 0.00000 -0.00010 0.00010
|
|
6 7 8 9 10
|
|
O O O V V
|
|
Eigenvalues -- -0.64565 -0.58203 -0.38205 0.09217 0.09892
|
|
1 1 C 1S 0.00000 -0.02648 -0.04576 0.00000 0.02399
|
|
2 2S 0.00000 0.04526 0.07956 0.00000 -0.04313
|
|
3 3S 0.00000 -0.00636 -0.01505 0.00000 -0.00501
|
|
4 4S 0.00000 0.07697 0.13646 0.00000 -0.17129
|
|
5 5S 0.00000 0.12945 0.46960 0.00000 1.30267
|
|
6 6S 0.00000 0.05472 0.41418 0.00000 -2.18488
|
|
7 7PX 0.00000 0.03770 0.08555 0.00000 0.02097
|
|
8 7PY 0.00000 0.04034 0.04494 0.00000 -0.01789
|
|
9 7PZ 0.06195 0.00000 0.00000 0.06453 0.00000
|
|
10 8PX 0.00000 0.06641 0.15717 0.00000 0.07051
|
|
11 8PY 0.00000 0.07289 0.08260 0.00000 -0.07654
|
|
12 8PZ 0.10984 0.00000 0.00000 0.10508 0.00000
|
|
13 9PX 0.00000 0.10680 0.21816 0.00000 -0.28847
|
|
14 9PY 0.00000 0.08533 0.11702 0.00000 0.17022
|
|
15 9PZ 0.16677 0.00000 0.00000 0.17361 0.00000
|
|
16 10PX 0.00000 0.07699 0.16813 0.00000 -0.95059
|
|
17 10PY 0.00000 0.04951 0.11738 0.00000 1.48992
|
|
18 10PZ 0.13048 0.00000 0.00000 -0.03783 0.00000
|
|
19 11PX 0.00000 0.01314 0.07850 0.00000 0.86657
|
|
20 11PY 0.00000 0.00318 0.04796 0.00000 -0.28443
|
|
21 11PZ 0.03042 0.00000 0.00000 0.97898 0.00000
|
|
22 12D 0 0.00000 0.00013 0.00074 0.00000 0.00088
|
|
23 12D+1 -0.00006 0.00000 0.00000 0.00062 0.00000
|
|
24 12D-1 -0.00243 0.00000 0.00000 0.00247 0.00000
|
|
25 12D+2 0.00000 0.00096 0.00054 0.00000 0.00100
|
|
26 12D-2 0.00000 -0.00261 0.00310 0.00000 0.00140
|
|
27 13D 0 0.00000 0.00140 0.00210 0.00000 -0.00293
|
|
28 13D+1 -0.00073 0.00000 0.00000 -0.00486 0.00000
|
|
29 13D-1 -0.01376 0.00000 0.00000 0.00399 0.00000
|
|
30 13D+2 0.00000 0.00378 0.00293 0.00000 -0.01203
|
|
31 13D-2 0.00000 -0.01405 0.01420 0.00000 0.00069
|
|
32 14D 0 0.00000 0.00274 -0.00769 0.00000 -0.10619
|
|
33 14D+1 -0.00226 0.00000 0.00000 0.02192 0.00000
|
|
34 14D-1 -0.03047 0.00000 0.00000 0.08847 0.00000
|
|
35 14D+2 0.00000 0.00093 -0.00186 0.00000 0.13128
|
|
36 14D-2 0.00000 -0.02486 0.02214 0.00000 -0.18518
|
|
37 15D 0 0.00000 0.00272 -0.02127 0.00000 0.01362
|
|
38 15D+1 -0.00343 0.00000 0.00000 -0.00688 0.00000
|
|
39 15D-1 -0.02236 0.00000 0.00000 0.03957 0.00000
|
|
40 15D+2 0.00000 -0.00469 -0.00238 0.00000 0.40640
|
|
41 15D-2 0.00000 -0.01226 0.01571 0.00000 -0.31149
|
|
42 16F 0 -0.00086 0.00000 0.00000 -0.00100 0.00000
|
|
43 16F+1 0.00000 -0.00014 -0.00003 0.00000 -0.00176
|
|
44 16F-1 0.00000 -0.00037 -0.00015 0.00000 0.00042
|
|
45 16F+2 -0.00141 0.00000 0.00000 -0.00071 0.00000
|
|
46 16F-2 0.00001 0.00000 0.00000 -0.00035 0.00000
|
|
47 16F+3 0.00000 -0.00155 0.00072 0.00000 -0.00122
|
|
48 16F-3 0.00000 -0.00018 -0.00038 0.00000 -0.00338
|
|
49 17F 0 -0.00378 0.00000 0.00000 0.01401 0.00000
|
|
50 17F+1 0.00000 -0.00153 0.00083 0.00000 0.02317
|
|
51 17F-1 0.00000 -0.00006 -0.00048 0.00000 -0.01251
|
|
52 17F+2 -0.00500 0.00000 0.00000 0.01418 0.00000
|
|
53 17F-2 -0.00046 0.00000 0.00000 0.00195 0.00000
|
|
54 17F+3 0.00000 -0.00509 0.00296 0.00000 0.01404
|
|
55 17F-3 0.00000 -0.00130 0.00254 0.00000 0.03549
|
|
56 18F 0 -0.00364 0.00000 0.00000 0.03859 0.00000
|
|
57 18F+1 0.00000 -0.00114 0.00280 0.00000 0.05383
|
|
58 18F-1 0.00000 -0.00017 -0.00108 0.00000 -0.09940
|
|
59 18F+2 -0.00587 0.00000 0.00000 0.03157 0.00000
|
|
60 18F-2 0.00026 0.00000 0.00000 0.01499 0.00000
|
|
61 18F+3 0.00000 -0.00375 0.00389 0.00000 0.03411
|
|
62 18F-3 0.00000 0.00030 0.00738 0.00000 -0.00649
|
|
63 19G 0 0.00000 -0.00013 -0.00007 0.00000 0.00080
|
|
64 19G+1 0.00005 0.00000 0.00000 0.00029 0.00000
|
|
65 19G-1 0.00063 0.00000 0.00000 -0.00052 0.00000
|
|
66 19G+2 0.00000 -0.00016 -0.00006 0.00000 0.00025
|
|
67 19G-2 0.00000 0.00028 0.00002 0.00000 0.00035
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
69 19G-3 0.00064 0.00000 0.00000 0.00021 0.00000
|
|
70 19G+4 0.00000 -0.00028 -0.00025 0.00000 0.00048
|
|
71 19G-4 0.00000 0.00084 -0.00001 0.00000 -0.00148
|
|
72 20G 0 0.00000 -0.00038 0.00041 0.00000 0.00474
|
|
73 20G+1 0.00021 0.00000 0.00000 -0.00320 0.00000
|
|
74 20G-1 0.00133 0.00000 0.00000 -0.00868 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00001 0.00000 -0.01124
|
|
76 20G-2 0.00000 0.00016 0.00066 0.00000 0.01207
|
|
77 20G+3 0.00009 0.00000 0.00000 -0.00057 0.00000
|
|
78 20G-3 0.00183 0.00000 0.00000 -0.01391 0.00000
|
|
79 20G+4 0.00000 -0.00029 -0.00115 0.00000 -0.02426
|
|
80 20G-4 0.00000 0.00190 0.00022 0.00000 -0.01129
|
|
81 21H 0 0.00025 0.00000 0.00000 -0.00150 0.00000
|
|
82 21H+1 0.00000 0.00009 -0.00001 0.00000 -0.00117
|
|
83 21H-1 0.00000 0.00009 0.00010 0.00000 0.00135
|
|
84 21H+2 0.00025 0.00000 0.00000 -0.00152 0.00000
|
|
85 21H-2 0.00006 0.00000 0.00000 -0.00025 0.00000
|
|
86 21H+3 0.00000 0.00008 -0.00007 0.00000 -0.00051
|
|
87 21H-3 0.00000 0.00017 0.00005 0.00000 -0.00053
|
|
88 21H+4 0.00026 0.00000 0.00000 -0.00144 0.00000
|
|
89 21H-4 -0.00006 0.00000 0.00000 0.00041 0.00000
|
|
90 21H+5 0.00000 0.00038 0.00010 0.00000 0.00050
|
|
91 21H-5 0.00000 0.00009 -0.00008 0.00000 0.00140
|
|
92 2 O 1S 0.00000 -0.00106 0.00774 0.00000 0.00242
|
|
93 2S 0.00000 0.00204 -0.01389 0.00000 -0.00502
|
|
94 3S 0.00000 0.00028 -0.00093 0.00000 -0.00310
|
|
95 4S 0.00000 0.00559 -0.02015 0.00000 -0.00645
|
|
96 5S 0.00000 0.00515 -0.05366 0.00000 0.21812
|
|
97 6S 0.00000 0.00614 -0.11461 0.00000 1.27168
|
|
98 7PX 0.00000 0.11364 -0.06783 0.00000 -0.00840
|
|
99 7PY 0.00000 -0.03008 -0.01827 0.00000 0.00709
|
|
100 7PZ 0.11088 0.00000 0.00000 -0.06652 0.00000
|
|
101 8PX 0.00000 0.19602 -0.11802 0.00000 -0.01069
|
|
102 8PY 0.00000 -0.05173 -0.03143 0.00000 0.01536
|
|
103 8PZ 0.19074 0.00000 0.00000 -0.10964 0.00000
|
|
104 9PX 0.00000 0.28984 -0.17400 0.00000 -0.03211
|
|
105 9PY 0.00000 -0.07684 -0.04903 0.00000 0.04554
|
|
106 9PZ 0.28556 0.00000 0.00000 -0.18704 0.00000
|
|
107 10PX 0.00000 0.26846 -0.18303 0.00000 0.04541
|
|
108 10PY 0.00000 -0.07227 -0.08234 0.00000 0.17795
|
|
109 10PZ 0.26013 0.00000 0.00000 0.01317 0.00000
|
|
110 11PX 0.00000 0.11153 -0.15162 0.00000 -0.20785
|
|
111 11PY 0.00000 -0.02511 -0.04599 0.00000 0.33331
|
|
112 11PZ 0.10114 0.00000 0.00000 -0.52024 0.00000
|
|
113 12D 0 0.00000 0.00019 0.00015 0.00000 -0.00034
|
|
114 12D+1 0.00000 0.00000 0.00000 -0.00009 0.00000
|
|
115 12D-1 0.00133 0.00000 0.00000 0.00134 0.00000
|
|
116 12D+2 0.00000 0.00035 0.00019 0.00000 0.00010
|
|
117 12D-2 0.00000 0.00100 0.00036 0.00000 0.00046
|
|
118 13D 0 0.00000 0.00089 0.00075 0.00000 0.00147
|
|
119 13D+1 -0.00006 0.00000 0.00000 0.00028 0.00000
|
|
120 13D-1 0.00622 0.00000 0.00000 -0.00321 0.00000
|
|
121 13D+2 0.00000 0.00157 0.00042 0.00000 -0.00003
|
|
122 13D-2 0.00000 0.00463 0.00121 0.00000 -0.00066
|
|
123 14D 0 0.00000 0.00337 0.00325 0.00000 -0.01019
|
|
124 14D+1 -0.00013 0.00000 0.00000 -0.00158 0.00000
|
|
125 14D-1 0.02201 0.00000 0.00000 0.03206 0.00000
|
|
126 14D+2 0.00000 0.00582 0.00501 0.00000 -0.00903
|
|
127 14D-2 0.00000 0.01692 0.00462 0.00000 0.00951
|
|
128 15D 0 0.00000 0.00387 0.00957 0.00000 0.03679
|
|
129 15D+1 -0.00082 0.00000 0.00000 0.00641 0.00000
|
|
130 15D-1 0.01857 0.00000 0.00000 0.06169 0.00000
|
|
131 15D+2 0.00000 0.00565 0.01272 0.00000 0.04676
|
|
132 15D-2 0.00000 0.01420 -0.00501 0.00000 0.01297
|
|
133 16F 0 0.00009 0.00000 0.00000 0.00007 0.00000
|
|
134 16F+1 0.00000 0.00015 -0.00007 0.00000 0.00001
|
|
135 16F-1 0.00000 -0.00002 0.00001 0.00000 0.00027
|
|
136 16F+2 -0.00017 0.00000 0.00000 0.00031 0.00000
|
|
137 16F-2 0.00002 0.00000 0.00000 0.00013 0.00000
|
|
138 16F+3 0.00000 -0.00014 -0.00012 0.00000 0.00025
|
|
139 16F-3 0.00000 0.00009 -0.00005 0.00000 0.00061
|
|
140 17F 0 -0.00211 0.00000 0.00000 -0.00193 0.00000
|
|
141 17F+1 0.00000 -0.00045 -0.00034 0.00000 -0.00028
|
|
142 17F-1 0.00000 0.00072 0.00077 0.00000 -0.00172
|
|
143 17F+2 -0.00339 0.00000 0.00000 -0.00253 0.00000
|
|
144 17F-2 0.00002 0.00000 0.00000 -0.00078 0.00000
|
|
145 17F+3 0.00000 -0.00340 -0.00078 0.00000 -0.00185
|
|
146 17F-3 0.00000 0.00112 0.00071 0.00000 -0.00355
|
|
147 18F 0 -0.00229 0.00000 0.00000 -0.01469 0.00000
|
|
148 18F+1 0.00000 -0.00027 0.00029 0.00000 -0.00135
|
|
149 18F-1 0.00000 0.00123 0.00246 0.00000 0.01187
|
|
150 18F+2 -0.00442 0.00000 0.00000 -0.01820 0.00000
|
|
151 18F-2 -0.00002 0.00000 0.00000 0.00162 0.00000
|
|
152 18F+3 0.00000 -0.00443 0.00085 0.00000 -0.00494
|
|
153 18F-3 0.00000 0.00188 0.00272 0.00000 0.01512
|
|
154 19G 0 0.00000 -0.00003 -0.00002 0.00000 0.00017
|
|
155 19G+1 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
156 19G-1 -0.00018 0.00000 0.00000 0.00011 0.00000
|
|
157 19G+2 0.00000 -0.00004 -0.00003 0.00000 0.00015
|
|
158 19G-2 0.00000 -0.00008 -0.00003 0.00000 0.00000
|
|
159 19G+3 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
160 19G-3 -0.00015 0.00000 0.00000 0.00015 0.00000
|
|
161 19G+4 0.00000 -0.00007 -0.00004 0.00000 -0.00002
|
|
162 19G-4 0.00000 -0.00018 -0.00007 0.00000 0.00013
|
|
163 20G 0 0.00000 -0.00026 -0.00033 0.00000 -0.00119
|
|
164 20G+1 0.00001 0.00000 0.00000 0.00015 0.00000
|
|
165 20G-1 -0.00142 0.00000 0.00000 -0.00260 0.00000
|
|
166 20G+2 0.00000 -0.00038 -0.00049 0.00000 -0.00123
|
|
167 20G-2 0.00000 -0.00056 0.00013 0.00000 -0.00042
|
|
168 20G+3 0.00002 0.00000 0.00000 0.00022 0.00000
|
|
169 20G-3 -0.00134 0.00000 0.00000 -0.00279 0.00000
|
|
170 20G+4 0.00000 -0.00048 -0.00062 0.00000 -0.00046
|
|
171 20G-4 0.00000 -0.00157 0.00017 0.00000 -0.00222
|
|
172 21H 0 0.00018 0.00000 0.00000 0.00013 0.00000
|
|
173 21H+1 0.00000 0.00004 -0.00001 0.00000 0.00003
|
|
174 21H-1 0.00000 -0.00007 -0.00007 0.00000 -0.00016
|
|
175 21H+2 0.00025 0.00000 0.00000 0.00021 0.00000
|
|
176 21H-2 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
177 21H+3 0.00000 0.00013 -0.00002 0.00000 0.00012
|
|
178 21H-3 0.00000 -0.00008 -0.00008 0.00000 -0.00017
|
|
179 21H+4 0.00023 0.00000 0.00000 0.00025 0.00000
|
|
180 21H-4 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
181 21H+5 0.00000 0.00030 -0.00004 0.00000 0.00035
|
|
182 21H-5 0.00000 -0.00010 -0.00013 0.00000 -0.00036
|
|
183 3 H 1S 0.00000 0.01041 -0.02331 0.00000 -0.00110
|
|
184 2S 0.00000 0.02353 -0.05418 0.00000 0.01110
|
|
185 3S 0.00000 0.06676 -0.17007 0.00000 -0.50026
|
|
186 4S 0.00000 0.09094 -0.35586 0.00000 -2.54844
|
|
187 5S 0.00000 0.02323 -0.09038 0.00000 3.17343
|
|
188 6PX 0.00000 0.00037 0.00002 0.00000 -0.00419
|
|
189 6PY 0.00000 0.00014 0.00058 0.00000 0.00243
|
|
190 6PZ 0.00034 0.00000 0.00000 0.00145 0.00000
|
|
191 7PX 0.00000 0.00138 0.00161 0.00000 0.01905
|
|
192 7PY 0.00000 0.00060 0.00110 0.00000 -0.01090
|
|
193 7PZ 0.00115 0.00000 0.00000 0.00044 0.00000
|
|
194 8PX 0.00000 0.01180 -0.01650 0.00000 -0.27966
|
|
195 8PY 0.00000 -0.00285 0.01978 0.00000 0.17473
|
|
196 8PZ 0.00469 0.00000 0.00000 0.03375 0.00000
|
|
197 9PX 0.00000 0.01465 -0.04947 0.00000 -0.56132
|
|
198 9PY 0.00000 -0.00795 0.03957 0.00000 0.34660
|
|
199 9PZ 0.00420 0.00000 0.00000 0.06887 0.00000
|
|
200 10D 0 0.00000 0.00004 -0.00005 0.00000 -0.00098
|
|
201 10D+1 0.00014 0.00000 0.00000 0.00085 0.00000
|
|
202 10D-1 -0.00010 0.00000 0.00000 0.00014 0.00000
|
|
203 10D+2 0.00000 0.00016 0.00023 0.00000 -0.00023
|
|
204 10D-2 0.00000 0.00007 0.00003 0.00000 -0.00113
|
|
205 11D 0 0.00000 -0.00076 0.00130 0.00000 0.01263
|
|
206 11D+1 0.00040 0.00000 0.00000 -0.00131 0.00000
|
|
207 11D-1 -0.00041 0.00000 0.00000 -0.00203 0.00000
|
|
208 11D+2 0.00000 0.00113 0.00000 0.00000 -0.00471
|
|
209 11D-2 0.00000 -0.00104 0.00264 0.00000 0.01929
|
|
210 12D 0 0.00000 -0.00181 0.00610 0.00000 0.06861
|
|
211 12D+1 0.00059 0.00000 0.00000 0.02615 0.00000
|
|
212 12D-1 -0.00072 0.00000 0.00000 -0.00983 0.00000
|
|
213 12D+2 0.00000 0.00153 -0.00452 0.00000 -0.06038
|
|
214 12D-2 0.00000 -0.00337 0.01074 0.00000 0.09659
|
|
215 13F 0 -0.00006 0.00000 0.00000 0.00000 0.00000
|
|
216 13F+1 0.00000 -0.00005 0.00004 0.00000 0.00036
|
|
217 13F-1 0.00000 -0.00001 -0.00009 0.00000 -0.00058
|
|
218 13F+2 0.00001 0.00000 0.00000 0.00001 0.00000
|
|
219 13F-2 -0.00007 0.00000 0.00000 -0.00011 0.00000
|
|
220 13F+3 0.00000 0.00009 0.00019 0.00000 0.00051
|
|
221 13F-3 0.00000 -0.00009 0.00008 0.00000 0.00162
|
|
222 14F 0 -0.00001 0.00000 0.00000 -0.00218 0.00000
|
|
223 14F+1 0.00000 -0.00036 0.00116 0.00000 0.00841
|
|
224 14F-1 0.00000 0.00027 -0.00064 0.00000 -0.00420
|
|
225 14F+2 -0.00005 0.00000 0.00000 0.00069 0.00000
|
|
226 14F-2 -0.00002 0.00000 0.00000 -0.00283 0.00000
|
|
227 14F+3 0.00000 -0.00011 0.00019 0.00000 0.00038
|
|
228 14F-3 0.00000 -0.00047 0.00192 0.00000 0.00808
|
|
229 15G 0 0.00000 0.00001 -0.00006 0.00000 -0.00022
|
|
230 15G+1 -0.00001 0.00000 0.00000 -0.00007 0.00000
|
|
231 15G-1 0.00001 0.00000 0.00000 0.00010 0.00000
|
|
232 15G+2 0.00000 -0.00001 0.00004 0.00000 0.00010
|
|
233 15G-2 0.00000 0.00001 -0.00009 0.00000 -0.00037
|
|
234 15G+3 -0.00001 0.00000 0.00000 -0.00012 0.00000
|
|
235 15G-3 -0.00001 0.00000 0.00000 -0.00020 0.00000
|
|
236 15G+4 0.00000 0.00001 0.00012 0.00000 0.00041
|
|
237 15G-4 0.00000 -0.00001 0.00011 0.00000 0.00046
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.17151 0.18991 0.22879 0.27169 0.32963
|
|
1 1 C 1S 0.00779 -0.01374 0.00000 0.00609 -0.00540
|
|
2 2S -0.00001 0.02763 0.00000 -0.04409 0.00753
|
|
3 3S 0.06930 -0.01716 0.00000 -0.12539 -0.01714
|
|
4 4S -0.08180 0.59201 0.00000 -0.75308 0.12330
|
|
5 5S -2.90442 -2.17443 0.00000 9.19259 1.01039
|
|
6 6S -2.50329 -0.71717 0.00000 12.29307 -0.04223
|
|
7 7PX 0.00283 0.04142 0.00000 -0.02114 0.02911
|
|
8 7PY 0.00305 0.01294 0.00000 -0.01398 -0.01878
|
|
9 7PZ 0.00000 0.00000 0.07827 0.00000 0.00000
|
|
10 8PX 0.01215 0.04681 0.00000 0.05300 -0.09415
|
|
11 8PY -0.07815 -0.04384 0.00000 0.04495 0.26352
|
|
12 8PZ 0.00000 0.00000 0.18698 0.00000 0.00000
|
|
13 9PX -0.17546 0.15330 0.00000 -1.08242 1.47101
|
|
14 9PY 1.47736 0.65320 0.00000 -0.89918 -3.06185
|
|
15 9PZ 0.00000 0.00000 0.19830 0.00000 0.00000
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51 17F-1 -0.04749 -0.04306 0.00000 0.04101 0.17248
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53 17F-2 0.00000 0.00000 0.00239 0.00000 0.00000
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54 17F+3 0.00494 -0.04093 0.00000 0.00801 -0.05354
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55 17F-3 -0.02731 -0.07871 0.00000 0.18484 0.02353
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62 18F-3 -0.02509 -0.26367 0.00000 0.51347 -0.09428
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67 19G-2 0.00074 0.00113 0.00000 0.00150 -0.00206
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68 19G+3 0.00000 0.00000 -0.00042 0.00000 0.00000
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69 19G-3 0.00000 0.00000 -0.00186 0.00000 0.00000
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70 19G+4 -0.00798 -0.00284 0.00000 0.00235 0.01023
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71 19G-4 -0.00007 -0.00217 0.00000 -0.00186 0.00216
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72 20G 0 0.00001 -0.02750 0.00000 0.04787 -0.00328
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75 20G+2 -0.01340 -0.02159 0.00000 0.01602 0.07150
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86 21H+3 -0.00014 0.00311 0.00000 -0.00004 0.00351
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87 21H-3 0.00082 0.00625 0.00000 -0.00929 -0.00178
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91 21H-5 0.00208 0.00381 0.00000 -0.00682 -0.01246
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92 2 O 1S -0.02713 -0.00116 0.00000 0.00765 -0.00018
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93 2S 0.05096 0.00290 0.00000 -0.01801 -0.00706
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94 3S 0.01992 0.00454 0.00000 -0.02360 -0.03584
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95 4S -0.10683 -0.12020 0.00000 0.25059 0.37864
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96 5S 0.79765 1.19507 0.00000 -1.75419 -2.25370
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97 6S 6.63603 2.70654 0.00000 -8.21566 -9.86489
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98 7PX -0.00204 0.00692 0.00000 0.02430 -0.01578
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99 7PY -0.00085 -0.00372 0.00000 0.00874 0.02388
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100 7PZ 0.00000 0.00000 -0.02524 0.00000 0.00000
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101 8PX -0.00849 0.01279 0.00000 0.03839 -0.02347
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102 8PY -0.02350 -0.03665 0.00000 0.05919 0.11451
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103 8PZ 0.00000 0.00000 -0.03482 0.00000 0.00000
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104 9PX 0.01270 0.01488 0.00000 0.08696 -0.05919
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105 9PY 0.05217 0.22312 0.00000 -0.24105 -0.36856
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106 9PZ 0.00000 0.00000 -0.08399 0.00000 0.00000
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107 10PX -0.17575 -0.53302 0.00000 -0.29889 -0.21550
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108 10PY 2.19282 0.97723 0.00000 -2.73261 -3.09185
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109 10PZ 0.00000 0.00000 -0.60389 0.00000 0.00000
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110 11PX 0.04397 0.32936 0.00000 0.19789 0.08357
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111 11PY 1.11815 0.51470 0.00000 -2.41027 -3.35737
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112 11PZ 0.00000 0.00000 -0.23039 0.00000 0.00000
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113 12D 0 -0.00265 -0.00027 0.00000 -0.00051 0.00067
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114 12D+1 0.00000 0.00000 0.00016 0.00000 0.00000
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115 12D-1 0.00000 0.00000 -0.00030 0.00000 0.00000
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116 12D+2 -0.00360 0.00028 0.00000 0.00183 -0.00084
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117 12D-2 -0.00037 -0.00128 0.00000 -0.00066 -0.00058
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118 13D 0 0.01416 0.00309 0.00000 -0.00030 -0.01170
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119 13D+1 0.00000 0.00000 -0.00086 0.00000 0.00000
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120 13D-1 0.00000 0.00000 0.01249 0.00000 0.00000
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121 13D+2 0.02046 0.00125 0.00000 -0.01583 -0.01099
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122 13D-2 0.00179 0.01234 0.00000 0.00211 0.00622
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123 14D 0 -0.08410 -0.05885 0.00000 0.07555 0.12653
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124 14D+1 0.00000 0.00000 0.00312 0.00000 0.00000
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125 14D-1 0.00000 0.00000 -0.04394 0.00000 0.00000
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126 14D+2 -0.13076 -0.08691 0.00000 0.17169 0.19826
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127 14D-2 -0.00351 -0.05694 0.00000 -0.01163 -0.02786
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128 15D 0 -0.33487 -0.04737 0.00000 0.44376 0.48172
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129 15D+1 0.00000 0.00000 -0.01106 0.00000 0.00000
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130 15D-1 0.00000 0.00000 -0.32124 0.00000 0.00000
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131 15D+2 -0.59833 -0.18318 0.00000 0.66686 0.84914
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132 15D-2 -0.06539 -0.25714 0.00000 -0.19270 -0.06431
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133 16F 0 0.00000 0.00000 -0.00030 0.00000 0.00000
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134 16F+1 -0.00005 0.00009 0.00000 0.00008 -0.00013
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135 16F-1 0.00075 0.00154 0.00000 -0.00149 -0.00117
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136 16F+2 0.00000 0.00000 -0.00042 0.00000 0.00000
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137 16F-2 0.00000 0.00000 -0.00033 0.00000 0.00000
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138 16F+3 0.00030 -0.00073 0.00000 0.00090 -0.00109
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139 16F-3 0.00058 0.00053 0.00000 -0.00196 -0.00346
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140 17F 0 0.00000 0.00000 0.00056 0.00000 0.00000
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141 17F+1 0.00005 -0.00029 0.00000 -0.00037 0.00060
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142 17F-1 -0.00472 -0.01173 0.00000 0.01256 0.01173
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143 17F+2 0.00000 0.00000 0.00108 0.00000 0.00000
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144 17F-2 0.00000 0.00000 0.00143 0.00000 0.00000
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145 17F+3 -0.00188 0.00318 0.00000 -0.00472 0.00516
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146 17F-3 -0.00440 -0.00820 0.00000 0.01539 0.02469
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147 18F 0 0.00000 0.00000 0.05723 0.00000 0.00000
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148 18F+1 0.00161 0.02056 0.00000 0.00949 0.00323
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149 18F-1 -0.09075 0.00441 0.00000 0.07038 0.10029
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150 18F+2 0.00000 0.00000 0.07497 0.00000 0.00000
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151 18F-2 0.00000 0.00000 -0.00229 0.00000 0.00000
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152 18F+3 0.01250 0.07577 0.00000 0.04369 0.01742
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153 18F-3 -0.11330 -0.01824 0.00000 0.09712 0.10835
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154 19G 0 -0.00032 0.00040 0.00000 0.00013 -0.00034
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155 19G+1 0.00000 0.00000 0.00008 0.00000 0.00000
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156 19G-1 0.00000 0.00000 -0.00057 0.00000 0.00000
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157 19G+2 -0.00045 0.00071 0.00000 0.00007 -0.00028
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158 19G-2 -0.00002 -0.00009 0.00000 -0.00021 0.00025
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159 19G+3 0.00000 0.00000 0.00010 0.00000 0.00000
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160 19G-3 0.00000 0.00000 -0.00070 0.00000 0.00000
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161 19G+4 -0.00037 0.00085 0.00000 0.00006 -0.00007
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162 19G-4 -0.00013 -0.00077 0.00000 -0.00035 -0.00042
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163 20G 0 0.00671 -0.00007 0.00000 -0.00585 -0.00463
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164 20G+1 0.00000 0.00000 -0.00055 0.00000 0.00000
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165 20G-1 0.00000 0.00000 0.00893 0.00000 0.00000
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166 20G+2 0.00967 -0.00078 0.00000 -0.00825 -0.00820
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167 20G-2 0.00023 0.00274 0.00000 0.00170 -0.00032
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168 20G+3 0.00000 0.00000 -0.00095 0.00000 0.00000
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169 20G-3 0.00000 0.00000 0.00893 0.00000 0.00000
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170 20G+4 0.01067 -0.00119 0.00000 -0.01137 -0.01312
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171 20G-4 0.00066 0.01065 0.00000 0.00241 0.00576
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172 21H 0 0.00000 0.00000 -0.00038 0.00000 0.00000
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173 21H+1 -0.00003 -0.00006 0.00000 -0.00010 -0.00001
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174 21H-1 0.00118 0.00004 0.00000 -0.00095 -0.00114
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175 21H+2 0.00000 0.00000 -0.00059 0.00000 0.00000
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176 21H-2 0.00000 0.00000 -0.00011 0.00000 0.00000
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177 21H+3 -0.00009 -0.00027 0.00000 -0.00022 -0.00009
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178 21H-3 0.00121 -0.00001 0.00000 -0.00099 -0.00118
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179 21H+4 0.00000 0.00000 -0.00070 0.00000 0.00000
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180 21H-4 0.00000 0.00000 -0.00010 0.00000 0.00000
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181 21H+5 -0.00014 -0.00099 0.00000 -0.00006 -0.00058
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182 21H-5 0.00134 -0.00005 0.00000 -0.00173 -0.00123
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183 3 H 1S 0.00082 -0.00444 0.00000 -0.01174 0.01136
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184 2S 0.03990 -0.01465 0.00000 0.13714 -0.17429
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185 3S -0.36980 0.53170 0.00000 -1.82417 2.68889
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186 4S -1.08335 -0.98060 0.00000 -8.83970 10.60008
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187 5S -0.34780 -0.39506 0.00000 -3.39482 -0.82159
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188 6PX 0.00084 -0.00300 0.00000 -0.00165 -0.00003
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189 6PY 0.00152 0.00258 0.00000 0.00470 0.00093
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190 6PZ 0.00000 0.00000 -0.00249 0.00000 0.00000
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191 7PX 0.00243 0.01524 0.00000 0.03142 -0.02665
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192 7PY -0.00718 -0.01342 0.00000 -0.03950 0.01724
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193 7PZ 0.00000 0.00000 0.01635 0.00000 0.00000
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194 8PX -0.11590 0.05497 0.00000 -0.59268 0.89359
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195 8PY 0.13794 -0.03661 0.00000 0.50651 -0.55071
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196 8PZ 0.00000 0.00000 -0.04760 0.00000 0.00000
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197 9PX -0.18754 -0.03837 0.00000 -2.29666 2.99820
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198 9PY 0.30500 0.25379 0.00000 1.69408 -1.67375
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199 9PZ 0.00000 0.00000 0.03397 0.00000 0.00000
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200 10D 0 -0.00324 -0.00041 0.00000 -0.00303 0.00449
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201 10D+1 0.00000 0.00000 -0.00248 0.00000 0.00000
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202 10D-1 0.00000 0.00000 0.00069 0.00000 0.00000
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203 10D+2 0.00195 0.00049 0.00000 0.00231 -0.00229
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204 10D-2 -0.00092 0.00086 0.00000 -0.00250 0.00756
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205 11D 0 0.01883 -0.00683 0.00000 0.03284 -0.05048
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206 11D+1 0.00000 0.00000 0.01267 0.00000 0.00000
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207 11D-1 0.00000 0.00000 -0.00342 0.00000 0.00000
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208 11D+2 -0.01091 -0.00060 0.00000 -0.02221 0.02923
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209 11D-2 0.01233 -0.01835 0.00000 0.03945 -0.08445
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210 12D 0 0.01713 0.04977 0.00000 0.21727 -0.24984
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211 12D+1 0.00000 0.00000 -0.03417 0.00000 0.00000
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212 12D-1 0.00000 0.00000 0.00751 0.00000 0.00000
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213 12D+2 0.02404 0.00530 0.00000 -0.08341 0.25058
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214 12D-2 0.09006 0.08476 0.00000 0.39943 -0.38016
|
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215 13F 0 0.00000 0.00000 0.00013 0.00000 0.00000
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216 13F+1 0.00024 -0.00219 0.00000 0.00133 -0.00214
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217 13F-1 0.00005 0.00130 0.00000 -0.00140 0.00140
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218 13F+2 0.00000 0.00000 0.00009 0.00000 0.00000
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219 13F-2 0.00000 0.00000 0.00091 0.00000 0.00000
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220 13F+3 -0.00038 -0.00154 0.00000 0.00046 -0.00177
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221 13F-3 0.00015 -0.00193 0.00000 0.00114 -0.00250
|
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222 14F 0 0.00000 0.00000 -0.00354 0.00000 0.00000
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|
223 14F+1 0.00662 0.01289 0.00000 0.02874 -0.02965
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|
224 14F-1 -0.00556 -0.00922 0.00000 -0.01741 0.01796
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225 14F+2 0.00000 0.00000 0.00267 0.00000 0.00000
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226 14F-2 0.00000 0.00000 -0.00556 0.00000 0.00000
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227 14F+3 0.00611 0.00839 0.00000 0.01179 0.00488
|
|
228 14F-3 0.00897 0.01355 0.00000 0.04050 -0.05415
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229 15G 0 -0.00035 -0.00037 0.00000 -0.00176 0.00144
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230 15G+1 0.00000 0.00000 -0.00071 0.00000 0.00000
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231 15G-1 0.00000 0.00000 0.00025 0.00000 0.00000
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232 15G+2 0.00031 -0.00021 0.00000 0.00098 -0.00116
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233 15G-2 -0.00024 -0.00086 0.00000 -0.00230 0.00179
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234 15G+3 0.00000 0.00000 0.00030 0.00000 0.00000
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235 15G-3 0.00000 0.00000 -0.00037 0.00000 0.00000
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236 15G+4 -0.00003 0.00107 0.00000 0.00223 -0.00084
|
|
237 15G-4 0.00010 0.00057 0.00000 0.00156 -0.00266
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.39297 0.44059 0.44625 0.47038 0.51870
|
|
1 1 C 1S 0.03449 0.00000 0.03828 0.00000 0.01201
|
|
2 2S -0.06725 0.00000 -0.07537 0.00000 -0.03049
|
|
3 3S 0.01038 0.00000 -0.00833 0.00000 -0.01877
|
|
4 4S -0.31886 0.00000 0.13163 0.00000 -0.55397
|
|
5 5S -0.65123 0.00000 -2.11103 0.00000 2.43043
|
|
6 6S 2.62977 0.00000 4.63996 0.00000 0.22566
|
|
7 7PX 0.04526 0.00000 0.03945 0.00000 -0.00436
|
|
8 7PY -0.02537 0.00000 -0.02266 0.00000 0.02322
|
|
9 7PZ 0.00000 0.02516 0.00000 0.01394 0.00000
|
|
10 8PX 0.07434 0.00000 0.06133 0.00000 0.06259
|
|
11 8PY -0.01739 0.00000 -0.00290 0.00000 0.10474
|
|
12 8PZ 0.00000 0.06496 0.00000 -0.01194 0.00000
|
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13 9PX 0.34312 0.00000 0.07747 0.00000 -0.43727
|
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14 9PY 0.08568 0.00000 -0.01857 0.00000 -0.04974
|
|
15 9PZ 0.00000 -0.05823 0.00000 0.25730 0.00000
|
|
16 10PX 1.47717 0.00000 -0.27132 0.00000 -0.13484
|
|
17 10PY -1.47832 0.00000 -2.05151 0.00000 -0.38891
|
|
18 10PZ 0.00000 -0.55031 0.00000 0.35087 0.00000
|
|
19 11PX 0.31003 0.00000 -1.86304 0.00000 1.03906
|
|
20 11PY 0.14575 0.00000 0.36142 0.00000 -1.56095
|
|
21 11PZ 0.00000 -1.16431 0.00000 0.15963 0.00000
|
|
22 12D 0 0.00053 0.00000 -0.00457 0.00000 -0.00280
|
|
23 12D+1 0.00000 -0.00025 0.00000 -0.01072 0.00000
|
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24 12D-1 0.00000 0.00176 0.00000 -0.00135 0.00000
|
|
25 12D+2 -0.00421 0.00000 -0.00155 0.00000 0.00415
|
|
26 12D-2 -0.00224 0.00000 0.00176 0.00000 -0.00009
|
|
27 13D 0 -0.00680 0.00000 0.02077 0.00000 0.02106
|
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28 13D+1 0.00000 0.00227 0.00000 0.09090 0.00000
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|
29 13D-1 0.00000 0.00079 0.00000 -0.00157 0.00000
|
|
30 13D+2 0.04574 0.00000 0.00073 0.00000 -0.06766
|
|
31 13D-2 0.01046 0.00000 -0.02085 0.00000 0.00852
|
|
32 14D 0 -0.04726 0.00000 0.07784 0.00000 -0.39681
|
|
33 14D+1 0.00000 -0.04259 0.00000 -0.36250 0.00000
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51 17F-1 -0.00506 0.00000 -0.00515 0.00000 -0.00644
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52 17F+2 0.00000 0.00998 0.00000 0.02203 0.00000
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53 17F-2 0.00000 -0.00533 0.00000 -0.04955 0.00000
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54 17F+3 0.00448 0.00000 -0.02241 0.00000 -0.10118
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55 17F-3 -0.00157 0.00000 -0.05555 0.00000 0.09833
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60 18F-2 0.00000 -0.05155 0.00000 -0.12017 0.00000
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67 19G-2 -0.00023 0.00000 0.00077 0.00000 0.00056
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68 19G+3 0.00000 0.00031 0.00000 0.00226 0.00000
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69 19G-3 0.00000 0.00040 0.00000 0.00391 0.00000
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70 19G+4 -0.00228 0.00000 -0.00156 0.00000 0.00182
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76 20G-2 0.02331 0.00000 -0.03596 0.00000 0.04313
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89 21H-4 0.00000 -0.00097 0.00000 -0.00534 0.00000
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90 21H+5 0.00690 0.00000 -0.00632 0.00000 0.01196
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91 21H-5 -0.00988 0.00000 0.00727 0.00000 0.01197
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92 2 O 1S -0.00332 0.00000 -0.00114 0.00000 -0.02170
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93 2S 0.00884 0.00000 0.00327 0.00000 0.04173
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94 3S 0.01212 0.00000 0.00494 0.00000 0.00485
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95 4S 0.00340 0.00000 -0.03826 0.00000 0.13149
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96 5S -0.67901 0.00000 0.02372 0.00000 -0.70101
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97 6S -1.71035 0.00000 -2.16581 0.00000 -2.09650
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98 7PX 0.00864 0.00000 -0.04247 0.00000 0.00081
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99 7PY 0.00283 0.00000 0.00530 0.00000 0.02550
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100 7PZ 0.00000 -0.05810 0.00000 -0.00517 0.00000
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101 8PX 0.04348 0.00000 -0.12016 0.00000 0.01970
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102 8PY 0.00711 0.00000 -0.01615 0.00000 0.05992
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103 8PZ 0.00000 -0.17015 0.00000 -0.00698 0.00000
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104 9PX -0.03216 0.00000 -0.00263 0.00000 -0.02071
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105 9PY -0.10510 0.00000 0.09332 0.00000 -0.03612
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106 9PZ 0.00000 0.01477 0.00000 -0.01827 0.00000
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107 10PX -0.30539 0.00000 -0.06682 0.00000 -0.76610
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108 10PY -0.20214 0.00000 -0.16293 0.00000 -0.53828
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109 10PZ 0.00000 -0.25193 0.00000 -0.06282 0.00000
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110 11PX -1.74102 0.00000 2.04357 0.00000 -1.26709
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111 11PY 0.00917 0.00000 -0.11070 0.00000 0.88703
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112 11PZ 0.00000 2.58685 0.00000 -0.13510 0.00000
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113 12D 0 0.00003 0.00000 0.00108 0.00000 0.00148
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114 12D+1 0.00000 -0.00006 0.00000 0.00088 0.00000
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115 12D-1 0.00000 -0.00370 0.00000 0.00000 0.00000
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116 12D+2 0.00025 0.00000 0.00158 0.00000 0.00229
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117 12D-2 0.00238 0.00000 -0.00198 0.00000 -0.00065
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118 13D 0 -0.00138 0.00000 -0.00045 0.00000 -0.00252
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119 13D+1 0.00000 0.00001 0.00000 0.00389 0.00000
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120 13D-1 0.00000 0.01140 0.00000 0.00199 0.00000
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121 13D+2 0.00226 0.00000 -0.00380 0.00000 -0.00979
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122 13D-2 -0.00040 0.00000 0.00756 0.00000 0.01030
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123 14D 0 0.02026 0.00000 0.00380 0.00000 0.05248
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124 14D+1 0.00000 -0.00059 0.00000 0.01781 0.00000
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125 14D-1 0.00000 -0.04436 0.00000 -0.00267 0.00000
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126 14D+2 0.03514 0.00000 0.00650 0.00000 0.08079
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127 14D-2 0.02009 0.00000 -0.01264 0.00000 -0.04565
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128 15D 0 -0.14531 0.00000 -0.04749 0.00000 -0.04619
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129 15D+1 0.00000 -0.01117 0.00000 -0.02627 0.00000
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130 15D-1 0.00000 0.54102 0.00000 -0.03266 0.00000
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131 15D+2 -0.12349 0.00000 -0.18492 0.00000 -0.06071
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132 15D-2 -0.50000 0.00000 0.47798 0.00000 -0.58845
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133 16F 0 0.00000 -0.00135 0.00000 0.00005 0.00000
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134 16F+1 0.00032 0.00000 -0.00028 0.00000 -0.00029
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135 16F-1 -0.00086 0.00000 -0.00063 0.00000 -0.00222
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136 16F+2 0.00000 -0.00196 0.00000 -0.00018 0.00000
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137 16F-2 0.00000 -0.00024 0.00000 -0.00188 0.00000
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138 16F+3 0.00123 0.00000 -0.00152 0.00000 0.00024
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139 16F-3 -0.00043 0.00000 -0.00137 0.00000 -0.00098
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140 17F 0 0.00000 0.00590 0.00000 -0.00060 0.00000
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141 17F+1 -0.00204 0.00000 0.00077 0.00000 0.00137
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142 17F-1 0.00623 0.00000 0.00191 0.00000 0.01275
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143 17F+2 0.00000 0.00952 0.00000 0.00037 0.00000
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144 17F-2 0.00000 0.00105 0.00000 0.01030 0.00000
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145 17F+3 -0.00824 0.00000 0.00637 0.00000 -0.00056
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146 17F-3 0.00517 0.00000 0.00521 0.00000 0.00609
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147 18F 0 0.00000 -0.05988 0.00000 0.00690 0.00000
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148 18F+1 0.03084 0.00000 -0.02599 0.00000 0.03569
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149 18F-1 -0.04660 0.00000 -0.01716 0.00000 -0.01350
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150 18F+2 0.00000 -0.08064 0.00000 0.00670 0.00000
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151 18F-2 0.00000 -0.00578 0.00000 -0.02278 0.00000
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152 18F+3 0.10914 0.00000 -0.09760 0.00000 0.14607
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153 18F-3 -0.02347 0.00000 -0.04733 0.00000 -0.00074
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154 19G 0 -0.00065 0.00000 0.00027 0.00000 0.00005
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155 19G+1 0.00000 -0.00001 0.00000 0.00011 0.00000
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156 19G-1 0.00000 0.00087 0.00000 -0.00013 0.00000
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157 19G+2 -0.00074 0.00000 0.00034 0.00000 -0.00016
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158 19G-2 -0.00082 0.00000 0.00061 0.00000 -0.00085
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159 19G+3 0.00000 -0.00011 0.00000 0.00034 0.00000
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160 19G-3 0.00000 0.00068 0.00000 -0.00020 0.00000
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161 19G+4 -0.00002 0.00000 -0.00015 0.00000 -0.00060
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162 19G-4 -0.00150 0.00000 0.00099 0.00000 -0.00150
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163 20G 0 0.00467 0.00000 -0.00060 0.00000 -0.00294
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164 20G+1 0.00000 0.00003 0.00000 -0.00073 0.00000
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165 20G-1 0.00000 -0.00665 0.00000 0.00113 0.00000
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166 20G+2 0.00521 0.00000 -0.00017 0.00000 -0.00247
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167 20G-2 0.00603 0.00000 -0.00462 0.00000 0.00957
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168 20G+3 0.00000 0.00052 0.00000 -0.00242 0.00000
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169 20G-3 0.00000 -0.00527 0.00000 0.00136 0.00000
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170 20G+4 -0.00012 0.00000 0.00433 0.00000 0.00175
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171 20G-4 0.01217 0.00000 -0.00879 0.00000 0.01969
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172 21H 0 0.00000 0.00025 0.00000 -0.00021 0.00000
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173 21H+1 -0.00013 0.00000 0.00004 0.00000 -0.00045
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174 21H-1 0.00078 0.00000 -0.00004 0.00000 -0.00063
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175 21H+2 0.00000 0.00030 0.00000 -0.00016 0.00000
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176 21H-2 0.00000 -0.00003 0.00000 0.00011 0.00000
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177 21H+3 -0.00044 0.00000 0.00014 0.00000 -0.00124
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178 21H-3 0.00046 0.00000 0.00031 0.00000 -0.00023
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179 21H+4 0.00000 0.00013 0.00000 0.00015 0.00000
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180 21H-4 0.00000 0.00000 0.00000 -0.00001 0.00000
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181 21H+5 -0.00096 0.00000 0.00026 0.00000 -0.00177
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182 21H-5 -0.00012 0.00000 0.00130 0.00000 0.00058
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183 3 H 1S 0.01376 0.00000 0.00029 0.00000 0.00416
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184 2S 0.10533 0.00000 0.03223 0.00000 0.07308
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185 3S -0.38413 0.00000 0.51196 0.00000 -1.26272
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186 4S 1.94459 0.00000 1.32433 0.00000 -1.05742
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187 5S -1.85088 0.00000 -2.87488 0.00000 1.16187
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188 6PX 0.00524 0.00000 0.00191 0.00000 -0.00217
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189 6PY -0.00138 0.00000 -0.00207 0.00000 -0.00254
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190 6PZ 0.00000 0.00020 0.00000 0.00552 0.00000
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191 7PX -0.03461 0.00000 -0.02510 0.00000 0.02272
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192 7PY 0.01596 0.00000 0.01785 0.00000 0.00986
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193 7PZ 0.00000 0.00255 0.00000 -0.02855 0.00000
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194 8PX 0.01457 0.00000 0.29081 0.00000 -0.37473
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195 8PY -0.05023 0.00000 -0.10964 0.00000 0.39183
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196 8PZ 0.00000 -0.02602 0.00000 -0.05377 0.00000
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197 9PX -0.39264 0.00000 0.16208 0.00000 -0.00702
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198 9PY -0.48386 0.00000 0.70349 0.00000 0.90414
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199 9PZ 0.00000 -0.20195 0.00000 -0.69792 0.00000
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200 10D 0 -0.00143 0.00000 0.00254 0.00000 -0.00403
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201 10D+1 0.00000 -0.00114 0.00000 0.00706 0.00000
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202 10D-1 0.00000 -0.00153 0.00000 -0.00729 0.00000
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203 10D+2 0.00231 0.00000 -0.00034 0.00000 -0.00749
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204 10D-2 -0.00021 0.00000 0.00083 0.00000 -0.00507
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205 11D 0 0.01054 0.00000 -0.02123 0.00000 0.03831
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206 11D+1 0.00000 0.00452 0.00000 -0.03708 0.00000
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207 11D-1 0.00000 0.00606 0.00000 0.03789 0.00000
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208 11D+2 -0.01589 0.00000 0.01210 0.00000 0.03032
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209 11D-2 0.00297 0.00000 -0.01756 0.00000 0.05518
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210 12D 0 -0.05545 0.00000 0.01654 0.00000 0.01930
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211 12D+1 0.00000 -0.05973 0.00000 -0.16672 0.00000
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212 12D-1 0.00000 0.02801 0.00000 0.08281 0.00000
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213 12D+2 -0.15419 0.00000 0.22065 0.00000 0.13431
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214 12D-2 -0.07687 0.00000 0.06857 0.00000 0.21983
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215 13F 0 0.00000 0.00018 0.00000 -0.00259 0.00000
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216 13F+1 0.00083 0.00000 -0.00082 0.00000 0.00357
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217 13F-1 -0.00094 0.00000 0.00224 0.00000 -0.00145
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218 13F+2 0.00000 -0.00033 0.00000 0.00219 0.00000
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219 13F-2 0.00000 -0.00124 0.00000 -0.00333 0.00000
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220 13F+3 0.00190 0.00000 -0.00310 0.00000 -0.00310
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221 13F-3 -0.00203 0.00000 -0.00223 0.00000 0.00228
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222 14F 0 0.00000 0.00523 0.00000 0.04987 0.00000
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223 14F+1 0.00187 0.00000 -0.00533 0.00000 -0.01189
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224 14F-1 0.01357 0.00000 -0.01669 0.00000 -0.01434
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225 14F+2 0.00000 -0.00157 0.00000 -0.02511 0.00000
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226 14F-2 0.00000 0.01271 0.00000 0.06250 0.00000
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227 14F+3 -0.04459 0.00000 0.04943 0.00000 0.07873
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228 14F-3 0.01948 0.00000 -0.00506 0.00000 -0.00125
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229 15G 0 -0.00008 0.00000 -0.00059 0.00000 0.00003
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230 15G+1 0.00000 0.00060 0.00000 0.00337 0.00000
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231 15G-1 0.00000 -0.00026 0.00000 -0.00257 0.00000
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232 15G+2 0.00140 0.00000 -0.00088 0.00000 -0.00184
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233 15G-2 0.00040 0.00000 -0.00100 0.00000 -0.00087
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234 15G+3 0.00000 -0.00013 0.00000 0.00154 0.00000
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235 15G-3 0.00000 0.00049 0.00000 0.00367 0.00000
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236 15G+4 -0.00179 0.00000 0.00192 0.00000 0.00444
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237 15G-4 0.00256 0.00000 -0.00231 0.00000 -0.00366
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.55271 0.63075 0.63330 0.71777 0.72776
|
|
1 1 C 1S 0.01194 0.00000 0.00718 0.00000 -0.01849
|
|
2 2S -0.02698 0.00000 -0.01260 0.00000 -0.02111
|
|
3 3S 0.00231 0.00000 -0.01224 0.00000 -0.26621
|
|
4 4S -0.92290 0.00000 0.87578 0.00000 -0.59716
|
|
5 5S 4.63548 0.00000 -5.30088 0.00000 17.74257
|
|
6 6S 5.36116 0.00000 -4.33471 0.00000 8.59747
|
|
7 7PX -0.01604 0.00000 0.00264 0.00000 0.04497
|
|
8 7PY 0.02000 0.00000 0.00308 0.00000 0.02007
|
|
9 7PZ 0.00000 -0.03372 0.00000 -0.01127 0.00000
|
|
10 8PX 0.14243 0.00000 -0.18891 0.00000 0.27868
|
|
11 8PY 0.09614 0.00000 0.15245 0.00000 -0.10942
|
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12 8PZ 0.00000 0.12627 0.00000 0.01439 0.00000
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13 9PX -0.99553 0.00000 1.22921 0.00000 -1.95717
|
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14 9PY -0.15514 0.00000 -1.05893 0.00000 -1.09738
|
|
15 9PZ 0.00000 -1.08120 0.00000 -0.14458 0.00000
|
|
16 10PX -3.08208 0.00000 5.82001 0.00000 -7.56079
|
|
17 10PY -0.05832 0.00000 -6.14156 0.00000 3.83537
|
|
18 10PZ 0.00000 -2.23738 0.00000 -0.75567 0.00000
|
|
19 11PX -1.17911 0.00000 1.65937 0.00000 -0.75169
|
|
20 11PY -0.48641 0.00000 -1.38660 0.00000 0.22341
|
|
21 11PZ 0.00000 -0.65272 0.00000 -0.08324 0.00000
|
|
22 12D 0 0.00916 0.00000 -0.00461 0.00000 0.00160
|
|
23 12D+1 0.00000 -0.00449 0.00000 -0.00129 0.00000
|
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24 12D-1 0.00000 -0.00690 0.00000 0.00085 0.00000
|
|
25 12D+2 -0.00246 0.00000 0.00021 0.00000 0.00595
|
|
26 12D-2 -0.00213 0.00000 0.00010 0.00000 0.00607
|
|
27 13D 0 -0.05270 0.00000 0.01530 0.00000 -0.01599
|
|
28 13D+1 0.00000 0.01790 0.00000 -0.00871 0.00000
|
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29 13D-1 0.00000 0.03146 0.00000 0.02455 0.00000
|
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30 13D+2 0.01101 0.00000 0.01698 0.00000 -0.05880
|
|
31 13D-2 0.02881 0.00000 -0.03550 0.00000 -0.01560
|
|
32 14D 0 -0.37343 0.00000 0.42932 0.00000 -1.33335
|
|
33 14D+1 0.00000 0.14644 0.00000 0.56252 0.00000
|
|
34 14D-1 0.00000 0.52691 0.00000 -0.90086 0.00000
|
|
35 14D+2 -0.41020 0.00000 -1.03048 0.00000 -0.57520
|
|
36 14D-2 -0.17903 0.00000 1.33056 0.00000 -1.25218
|
|
37 15D 0 -1.96784 0.00000 1.35221 0.00000 -1.29811
|
|
38 15D+1 0.00000 0.68548 0.00000 1.72930 0.00000
|
|
39 15D-1 0.00000 2.08849 0.00000 -2.39771 0.00000
|
|
40 15D+2 -1.07241 0.00000 -3.43806 0.00000 0.37833
|
|
41 15D-2 0.22411 0.00000 3.45550 0.00000 -2.73894
|
|
42 16F 0 0.00000 -0.01167 0.00000 -0.00317 0.00000
|
|
43 16F+1 -0.00342 0.00000 0.00685 0.00000 -0.00735
|
|
44 16F-1 0.00220 0.00000 -0.00243 0.00000 0.01064
|
|
45 16F+2 0.00000 -0.00912 0.00000 0.01215 0.00000
|
|
46 16F-2 0.00000 -0.00482 0.00000 -0.01082 0.00000
|
|
47 16F+3 -0.00644 0.00000 -0.00811 0.00000 -0.00857
|
|
48 16F-3 -0.00757 0.00000 0.01653 0.00000 -0.00898
|
|
49 17F 0 0.00000 0.12344 0.00000 0.02613 0.00000
|
|
50 17F+1 0.04880 0.00000 -0.09116 0.00000 0.12374
|
|
51 17F-1 0.00528 0.00000 0.06403 0.00000 -0.02793
|
|
52 17F+2 0.00000 0.09917 0.00000 -0.11840 0.00000
|
|
53 17F-2 0.00000 0.04355 0.00000 0.10106 0.00000
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54 17F+3 0.08951 0.00000 0.09078 0.00000 0.11987
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55 17F-3 0.11341 0.00000 -0.15352 0.00000 0.28394
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56 18F 0 0.00000 0.54896 0.00000 0.19108 0.00000
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57 18F+1 0.25207 0.00000 -0.34106 0.00000 0.34048
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59 18F+2 0.00000 0.47595 0.00000 -0.60120 0.00000
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60 18F-2 0.00000 0.14849 0.00000 0.61023 0.00000
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61 18F+3 0.62974 0.00000 0.90548 0.00000 0.53868
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62 18F-3 0.42723 0.00000 -0.51166 0.00000 0.34454
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63 19G 0 -0.00046 0.00000 0.00081 0.00000 0.01084
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64 19G+1 0.00000 -0.00069 0.00000 0.00481 0.00000
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65 19G-1 0.00000 0.00102 0.00000 -0.00428 0.00000
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66 19G+2 -0.00010 0.00000 -0.00113 0.00000 0.00950
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67 19G-2 -0.00058 0.00000 0.00038 0.00000 0.00339
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68 19G+3 0.00000 0.00052 0.00000 -0.00319 0.00000
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69 19G-3 0.00000 -0.00037 0.00000 0.00486 0.00000
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70 19G+4 0.00516 0.00000 0.00951 0.00000 0.01038
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71 19G-4 -0.00057 0.00000 0.00209 0.00000 -0.00702
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72 20G 0 0.05814 0.00000 -0.05708 0.00000 0.03697
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73 20G+1 0.00000 -0.03738 0.00000 -0.12420 0.00000
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76 20G-2 0.02221 0.00000 -0.11128 0.00000 0.08130
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87 21H-3 -0.00829 0.00000 0.01053 0.00000 -0.00718
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89 21H-4 0.00000 0.00347 0.00000 0.00922 0.00000
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90 21H+5 -0.00075 0.00000 -0.02103 0.00000 0.00832
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91 21H-5 -0.00903 0.00000 -0.01516 0.00000 -0.00750
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92 2 O 1S -0.01878 0.00000 -0.01749 0.00000 -0.03741
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93 2S 0.03441 0.00000 0.03006 0.00000 0.06484
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94 3S -0.00269 0.00000 -0.01197 0.00000 -0.03714
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95 4S 0.20473 0.00000 0.18736 0.00000 0.50897
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96 5S -1.24129 0.00000 -0.61139 0.00000 0.06150
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97 6S -4.18932 0.00000 -5.47595 0.00000 -8.16691
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98 7PX 0.00143 0.00000 0.02888 0.00000 -0.02725
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99 7PY 0.02333 0.00000 0.00069 0.00000 -0.00493
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100 7PZ 0.00000 0.03060 0.00000 -0.01446 0.00000
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101 8PX -0.01216 0.00000 0.06491 0.00000 -0.07134
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102 8PY 0.07120 0.00000 0.00220 0.00000 0.02112
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103 8PZ 0.00000 0.06614 0.00000 -0.03736 0.00000
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104 9PX 0.02344 0.00000 0.00266 0.00000 -0.01407
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105 9PY -0.15485 0.00000 -0.04301 0.00000 0.09771
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106 9PZ 0.00000 0.01577 0.00000 0.02026 0.00000
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107 10PX 1.00210 0.00000 1.92521 0.00000 0.02582
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108 10PY -1.15183 0.00000 -1.19190 0.00000 -4.45692
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109 10PZ 0.00000 2.36435 0.00000 -1.64219 0.00000
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110 11PX 1.30764 0.00000 -0.22605 0.00000 0.33347
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111 11PY 0.12037 0.00000 -0.53491 0.00000 -1.39102
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112 11PZ 0.00000 1.40054 0.00000 -0.60043 0.00000
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113 12D 0 0.00081 0.00000 0.00376 0.00000 0.00385
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114 12D+1 0.00000 0.00012 0.00000 -0.00030 0.00000
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115 12D-1 0.00000 0.00315 0.00000 -0.00291 0.00000
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116 12D+2 0.00177 0.00000 0.00093 0.00000 0.00683
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117 12D-2 0.00070 0.00000 0.00449 0.00000 0.00074
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118 13D 0 -0.00947 0.00000 -0.01119 0.00000 -0.02585
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119 13D+1 0.00000 0.00353 0.00000 0.01139 0.00000
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120 13D-1 0.00000 -0.03076 0.00000 0.01975 0.00000
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121 13D+2 -0.00381 0.00000 -0.00972 0.00000 -0.04454
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122 13D-2 -0.01113 0.00000 -0.02790 0.00000 0.00268
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123 14D 0 0.07000 0.00000 0.09311 0.00000 0.11666
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124 14D+1 0.00000 0.00223 0.00000 -0.00468 0.00000
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125 14D-1 0.00000 0.15906 0.00000 -0.12110 0.00000
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126 14D+2 0.11971 0.00000 0.05821 0.00000 0.18862
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127 14D-2 0.04876 0.00000 0.12749 0.00000 0.01988
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128 15D 0 0.02221 0.00000 -0.01121 0.00000 0.85570
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129 15D+1 0.00000 0.02535 0.00000 0.18442 0.00000
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130 15D-1 0.00000 1.23058 0.00000 -0.81005 0.00000
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131 15D+2 0.09985 0.00000 0.07312 0.00000 1.57222
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132 15D-2 0.68549 0.00000 0.74818 0.00000 0.25333
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133 16F 0 0.00000 0.00093 0.00000 -0.00294 0.00000
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134 16F+1 -0.00015 0.00000 0.00196 0.00000 0.00013
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135 16F-1 -0.00135 0.00000 -0.00248 0.00000 -0.00028
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136 16F+2 0.00000 0.00217 0.00000 0.00019 0.00000
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137 16F-2 0.00000 -0.00028 0.00000 0.00061 0.00000
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138 16F+3 -0.00001 0.00000 0.00026 0.00000 0.00018
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139 16F-3 -0.00162 0.00000 -0.00013 0.00000 0.00222
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140 17F 0 0.00000 -0.00539 0.00000 0.01498 0.00000
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141 17F+1 0.00071 0.00000 -0.00892 0.00000 -0.00140
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142 17F-1 0.01045 0.00000 0.01342 0.00000 0.00014
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143 17F+2 0.00000 -0.01168 0.00000 0.00206 0.00000
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144 17F-2 0.00000 0.00166 0.00000 -0.00302 0.00000
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145 17F+3 0.00045 0.00000 -0.00290 0.00000 -0.00257
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146 17F-3 0.01396 0.00000 0.00211 0.00000 -0.01298
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147 18F 0 0.00000 -0.20765 0.00000 0.10928 0.00000
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148 18F+1 -0.03788 0.00000 -0.02206 0.00000 -0.00416
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149 18F-1 0.00804 0.00000 -0.00225 0.00000 0.22036
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150 18F+2 0.00000 -0.25492 0.00000 0.18712 0.00000
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151 18F-2 0.00000 -0.00325 0.00000 0.03182 0.00000
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152 18F+3 -0.15126 0.00000 -0.18402 0.00000 -0.04344
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153 18F-3 -0.00705 0.00000 0.00553 0.00000 0.31200
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154 19G 0 -0.00043 0.00000 -0.00027 0.00000 0.00129
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155 19G+1 0.00000 -0.00004 0.00000 -0.00016 0.00000
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156 19G-1 0.00000 0.00350 0.00000 -0.00206 0.00000
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157 19G+2 -0.00088 0.00000 0.00004 0.00000 0.00164
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158 19G-2 0.00047 0.00000 0.00017 0.00000 -0.00022
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159 19G+3 0.00000 0.00012 0.00000 0.00087 0.00000
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160 19G-3 0.00000 0.00304 0.00000 -0.00148 0.00000
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161 19G+4 -0.00149 0.00000 -0.00077 0.00000 0.00151
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162 19G-4 0.00212 0.00000 0.00108 0.00000 0.00090
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163 20G 0 -0.00092 0.00000 -0.00001 0.00000 -0.01552
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164 20G+1 0.00000 0.00029 0.00000 0.00081 0.00000
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165 20G-1 0.00000 -0.04079 0.00000 0.02736 0.00000
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166 20G+2 0.00020 0.00000 -0.00231 0.00000 -0.02198
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167 20G-2 -0.00643 0.00000 -0.00810 0.00000 -0.00088
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168 20G+3 0.00000 -0.00067 0.00000 -0.00509 0.00000
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169 20G-3 0.00000 -0.03594 0.00000 0.02032 0.00000
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170 20G+4 0.00297 0.00000 0.00306 0.00000 -0.02650
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171 20G-4 -0.02198 0.00000 -0.02042 0.00000 -0.01137
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172 21H 0 0.00000 0.00270 0.00000 -0.00194 0.00000
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173 21H+1 0.00031 0.00000 0.00055 0.00000 0.00024
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174 21H-1 -0.00010 0.00000 0.00020 0.00000 -0.00190
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175 21H+2 0.00000 0.00369 0.00000 -0.00234 0.00000
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176 21H-2 0.00000 -0.00009 0.00000 0.00000 0.00000
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177 21H+3 0.00099 0.00000 0.00144 0.00000 0.00071
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178 21H-3 -0.00020 0.00000 -0.00032 0.00000 -0.00259
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179 21H+4 0.00000 0.00319 0.00000 -0.00121 0.00000
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180 21H-4 0.00000 -0.00024 0.00000 -0.00073 0.00000
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181 21H+5 0.00227 0.00000 0.00165 0.00000 0.00144
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182 21H-5 -0.00063 0.00000 0.00001 0.00000 -0.00501
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183 3 H 1S 0.00082 0.00000 -0.01369 0.00000 0.01906
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184 2S 0.05408 0.00000 -0.24959 0.00000 0.35190
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185 3S -1.50463 0.00000 3.46312 0.00000 -3.49950
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186 4S -4.85974 0.00000 13.54460 0.00000 -16.57119
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187 5S -0.57698 0.00000 0.48858 0.00000 -0.06679
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188 6PX -0.00254 0.00000 -0.00338 0.00000 -0.00353
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189 6PY -0.00278 0.00000 -0.00366 0.00000 0.00548
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190 6PZ 0.00000 -0.00479 0.00000 -0.00241 0.00000
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191 7PX 0.02843 0.00000 -0.00209 0.00000 0.05613
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192 7PY 0.01294 0.00000 0.04664 0.00000 -0.04220
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193 7PZ 0.00000 0.02237 0.00000 -0.00503 0.00000
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194 8PX -0.58765 0.00000 0.89429 0.00000 -1.40834
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195 8PY 0.17353 0.00000 -1.02713 0.00000 0.77499
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196 8PZ 0.00000 0.05444 0.00000 0.34035 0.00000
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197 9PX -1.43109 0.00000 1.87826 0.00000 -5.85902
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198 9PY 0.29578 0.00000 -3.56051 0.00000 2.30545
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199 9PZ 0.00000 1.17319 0.00000 3.54309 0.00000
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200 10D 0 0.00141 0.00000 0.01080 0.00000 -0.00225
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201 10D+1 0.00000 -0.00181 0.00000 0.00043 0.00000
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202 10D-1 0.00000 0.00305 0.00000 -0.00081 0.00000
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203 10D+2 0.00318 0.00000 -0.00273 0.00000 0.00506
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204 10D-2 -0.00527 0.00000 0.00767 0.00000 -0.00764
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205 11D 0 0.01181 0.00000 -0.09639 0.00000 0.05329
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206 11D+1 0.00000 0.01206 0.00000 0.00923 0.00000
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207 11D-1 0.00000 -0.01457 0.00000 -0.00399 0.00000
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208 11D+2 -0.02894 0.00000 0.03967 0.00000 -0.05331
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209 11D-2 0.05711 0.00000 -0.11076 0.00000 0.10187
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210 12D 0 0.11964 0.00000 -0.14675 0.00000 0.47975
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211 12D+1 0.00000 0.26600 0.00000 0.79569 0.00000
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212 12D-1 0.00000 -0.14068 0.00000 -0.57284 0.00000
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213 12D+2 -0.24407 0.00000 -0.42229 0.00000 -0.65586
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214 12D-2 0.02083 0.00000 -0.52212 0.00000 0.51541
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215 13F 0 0.00000 0.00474 0.00000 0.00466 0.00000
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216 13F+1 0.00259 0.00000 -0.00546 0.00000 0.00165
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217 13F-1 -0.00063 0.00000 0.00447 0.00000 -0.00436
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218 13F+2 0.00000 -0.00125 0.00000 -0.00277 0.00000
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219 13F-2 0.00000 0.00254 0.00000 0.00850 0.00000
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220 13F+3 0.00267 0.00000 0.00302 0.00000 0.00732
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221 13F-3 0.00422 0.00000 -0.00993 0.00000 0.00480
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222 14F 0 0.00000 -0.05524 0.00000 -0.11552 0.00000
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223 14F+1 0.00705 0.00000 -0.00695 0.00000 0.06388
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224 14F-1 0.00007 0.00000 0.02545 0.00000 -0.01103
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225 14F+2 0.00000 0.02304 0.00000 0.05450 0.00000
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226 14F-2 0.00000 -0.05541 0.00000 -0.15043 0.00000
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227 14F+3 -0.03570 0.00000 -0.10216 0.00000 -0.07326
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228 14F-3 0.01480 0.00000 0.01000 0.00000 0.08674
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229 15G 0 -0.00023 0.00000 0.00091 0.00000 -0.00232
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230 15G+1 0.00000 -0.00295 0.00000 -0.00801 0.00000
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231 15G-1 0.00000 0.00217 0.00000 0.00535 0.00000
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232 15G+2 0.00112 0.00000 0.00181 0.00000 0.00268
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233 15G-2 0.00016 0.00000 0.00221 0.00000 -0.00315
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234 15G+3 0.00000 -0.00058 0.00000 -0.00212 0.00000
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235 15G-3 0.00000 -0.00412 0.00000 -0.00752 0.00000
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236 15G+4 -0.00063 0.00000 -0.00503 0.00000 0.00052
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237 15G-4 0.00217 0.00000 0.00382 0.00000 0.00714
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|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 0.78090 0.81835 0.84761 0.88073 0.90009
|
|
1 1 C 1S -0.02831 0.01776 0.00000 -0.03877 0.01433
|
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2 2S 0.06623 -0.02727 0.00000 0.01542 -0.01607
|
|
3 3S 0.16771 -0.02627 0.00000 -0.25064 0.00613
|
|
4 4S -2.64723 0.81225 0.00000 -0.78624 0.77533
|
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5 5S 5.65566 -4.17309 0.00000 15.13228 -1.08725
|
|
6 6S 1.49394 -3.97418 0.00000 9.88308 -3.72811
|
|
7 7PX 0.07246 -0.01479 0.00000 -0.00928 0.06169
|
|
8 7PY 0.00879 0.00442 0.00000 -0.00590 0.01058
|
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9 7PZ 0.00000 0.00000 -0.14199 0.00000 0.00000
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10 8PX 0.37187 0.10696 0.00000 0.07476 0.28109
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11 8PY 0.09291 -0.53706 0.00000 0.31928 -0.29748
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12 8PZ 0.00000 0.00000 -0.19535 0.00000 0.00000
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13 9PX -1.35627 -2.93033 0.00000 -2.25891 -0.94274
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14 9PY 2.05516 6.65970 0.00000 -1.50992 0.86114
|
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15 9PZ 0.00000 0.00000 -0.18662 0.00000 0.00000
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16 10PX -4.52748 -4.76108 0.00000 -3.03859 -8.95585
|
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17 10PY -0.22476 14.49420 0.00000 -9.21562 10.14753
|
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18 10PZ 0.00000 0.00000 4.57565 0.00000 0.00000
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|
19 11PX 0.93376 -0.47293 0.00000 -1.62736 0.44076
|
|
20 11PY 0.49648 0.47245 0.00000 0.46566 -0.15120
|
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21 11PZ 0.00000 0.00000 -0.98113 0.00000 0.00000
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22 12D 0 -0.00652 0.00316 0.00000 0.01195 -0.00535
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23 12D+1 0.00000 0.00000 -0.00506 0.00000 0.00000
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24 12D-1 0.00000 0.00000 -0.00663 0.00000 0.00000
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25 12D+2 -0.00703 -0.02058 0.00000 0.00541 0.00106
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26 12D-2 0.00458 0.01547 0.00000 0.00912 -0.00223
|
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27 13D 0 0.12233 -0.06409 0.00000 -0.03091 -0.00986
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28 13D+1 0.00000 0.00000 0.03203 0.00000 0.00000
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29 13D-1 0.00000 0.00000 0.08311 0.00000 0.00000
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30 13D+2 0.11039 0.03647 0.00000 0.05599 -0.12272
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31 13D-2 0.00185 -0.08219 0.00000 -0.07280 -0.01589
|
|
32 14D 0 -1.01691 0.46062 0.00000 -1.15339 0.30030
|
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33 14D+1 0.00000 0.00000 -0.24814 0.00000 0.00000
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34 14D-1 0.00000 0.00000 -1.04742 0.00000 0.00000
|
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35 14D+2 -0.15792 2.33657 0.00000 -0.75400 1.72260
|
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36 14D-2 -0.69284 -1.22674 0.00000 -0.14082 0.99106
|
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37 15D 0 -1.33752 0.80497 0.00000 -1.70543 0.85379
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38 15D+1 0.00000 0.00000 -0.27844 0.00000 0.00000
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39 15D-1 0.00000 0.00000 -0.94054 0.00000 0.00000
|
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40 15D+2 -1.90469 2.69023 0.00000 -1.30364 5.09947
|
|
41 15D-2 -1.13669 -0.85987 0.00000 1.69031 1.47738
|
|
42 16F 0 0.00000 0.00000 0.01812 0.00000 0.00000
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43 16F+1 -0.01698 -0.00178 0.00000 -0.00393 -0.01664
|
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44 16F-1 -0.01169 0.01761 0.00000 -0.01571 0.01249
|
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45 16F+2 0.00000 0.00000 0.01565 0.00000 0.00000
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46 16F-2 0.00000 0.00000 0.00287 0.00000 0.00000
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47 16F+3 -0.01284 -0.00589 0.00000 -0.00123 -0.00774
|
|
48 16F-3 -0.04676 0.01260 0.00000 -0.01487 0.00795
|
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49 17F 0 0.00000 0.00000 -0.16006 0.00000 0.00000
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50 17F+1 0.15748 0.13035 0.00000 0.10265 0.11805
|
|
51 17F-1 0.00169 -0.34211 0.00000 0.13754 -0.10902
|
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52 17F+2 0.00000 0.00000 -0.15303 0.00000 0.00000
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53 17F-2 0.00000 0.00000 -0.02278 0.00000 0.00000
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54 17F+3 0.14041 0.09752 0.00000 0.02853 0.08956
|
|
55 17F-3 0.31303 -0.09819 0.00000 0.32527 -0.09124
|
|
56 18F 0 0.00000 0.00000 -0.68018 0.00000 0.00000
|
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57 18F+1 0.40516 0.09080 0.00000 0.01851 0.42871
|
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58 18F-1 0.11639 -0.58635 0.00000 0.60729 -0.54368
|
|
59 18F+2 0.00000 0.00000 -0.61294 0.00000 0.00000
|
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60 18F-2 0.00000 0.00000 -0.24274 0.00000 0.00000
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61 18F+3 0.75626 0.36395 0.00000 -0.22900 0.37565
|
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62 18F-3 1.21265 -0.63785 0.00000 0.39127 -0.48854
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63 19G 0 -0.00064 -0.00238 0.00000 0.00912 -0.00333
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64 19G+1 0.00000 0.00000 -0.00454 0.00000 0.00000
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65 19G-1 0.00000 0.00000 0.00351 0.00000 0.00000
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66 19G+2 -0.00650 -0.02170 0.00000 0.00409 0.00122
|
|
67 19G-2 0.00065 0.01124 0.00000 0.00900 -0.00049
|
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68 19G+3 0.00000 0.00000 -0.00088 0.00000 0.00000
|
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69 19G-3 0.00000 0.00000 -0.00601 0.00000 0.00000
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70 19G+4 -0.00765 -0.02441 0.00000 0.00416 -0.00311
|
|
71 19G-4 0.00252 -0.01580 0.00000 -0.01183 -0.00215
|
|
72 20G 0 0.13593 -0.04240 0.00000 0.06580 -0.03402
|
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73 20G+1 0.00000 0.00000 0.04745 0.00000 0.00000
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74 20G-1 0.00000 0.00000 0.13298 0.00000 0.00000
|
|
75 20G+2 0.08689 -0.07627 0.00000 0.07804 -0.17930
|
|
76 20G-2 0.06631 0.02722 0.00000 -0.05429 -0.06256
|
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77 20G+3 0.00000 0.00000 0.01047 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.20163 0.00000 0.00000
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79 20G+4 0.03340 -0.23250 0.00000 0.16838 -0.08500
|
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80 20G-4 -0.20456 0.02214 0.00000 -0.07692 -0.31184
|
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81 21H 0 0.00000 0.00000 0.01993 0.00000 0.00000
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82 21H+1 -0.01049 -0.00154 0.00000 -0.00073 -0.01041
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83 21H-1 -0.00567 0.01592 0.00000 -0.01497 0.01132
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84 21H+2 0.00000 0.00000 0.02072 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00356 0.00000 0.00000
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86 21H+3 -0.01040 -0.00588 0.00000 -0.00039 -0.00328
|
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87 21H-3 -0.02494 0.01381 0.00000 -0.01033 0.00683
|
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88 21H+4 0.00000 0.00000 0.01834 0.00000 0.00000
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89 21H-4 0.00000 0.00000 -0.00413 0.00000 0.00000
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90 21H+5 -0.00156 0.00313 0.00000 -0.01520 -0.02502
|
|
91 21H-5 -0.01520 0.01391 0.00000 -0.00890 0.04292
|
|
92 2 O 1S 0.03249 0.01874 0.00000 0.00353 -0.00869
|
|
93 2S -0.05920 -0.03417 0.00000 -0.01560 0.01664
|
|
94 3S 0.01998 0.02610 0.00000 -0.04494 0.00140
|
|
95 4S -0.05377 -0.75629 0.00000 0.53220 -0.28047
|
|
96 5S -4.11959 4.51608 0.00000 -3.90065 4.40820
|
|
97 6S 2.37371 19.99045 0.00000 -14.49292 10.84073
|
|
98 7PX -0.00126 -0.00858 0.00000 0.00921 0.02920
|
|
99 7PY -0.00769 0.05698 0.00000 -0.04797 0.03007
|
|
100 7PZ 0.00000 0.00000 -0.00265 0.00000 0.00000
|
|
101 8PX -0.03608 -0.01315 0.00000 0.04122 0.06758
|
|
102 8PY 0.06379 -0.01994 0.00000 -0.01831 -0.02449
|
|
103 8PZ 0.00000 0.00000 0.02468 0.00000 0.00000
|
|
104 9PX 0.10190 -0.04805 0.00000 -0.07561 -0.01883
|
|
105 9PY -0.90253 0.94292 0.00000 -0.70584 0.87008
|
|
106 9PZ 0.00000 0.00000 -0.05712 0.00000 0.00000
|
|
107 10PX 0.95782 0.31985 0.00000 1.05968 3.13475
|
|
108 10PY 1.43406 7.79764 0.00000 -5.15795 2.41152
|
|
109 10PZ 0.00000 0.00000 -2.49120 0.00000 0.00000
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|
110 11PX -0.07150 0.26242 0.00000 1.16747 1.28365
|
|
111 11PY 0.99573 3.26797 0.00000 -2.04576 1.48574
|
|
112 11PZ 0.00000 0.00000 -0.68622 0.00000 0.00000
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113 12D 0 -0.00415 -0.00540 0.00000 -0.00095 0.00020
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114 12D+1 0.00000 0.00000 0.00077 0.00000 0.00000
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115 12D-1 0.00000 0.00000 -0.00622 0.00000 0.00000
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|
116 12D+2 -0.00869 -0.00744 0.00000 0.00443 0.00175
|
|
117 12D-2 0.00316 0.00062 0.00000 0.00119 0.00489
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118 13D 0 0.02137 0.03954 0.00000 0.00485 -0.00142
|
|
119 13D+1 0.00000 0.00000 -0.00503 0.00000 0.00000
|
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120 13D-1 0.00000 0.00000 0.02610 0.00000 0.00000
|
|
121 13D+2 0.04167 0.04866 0.00000 -0.03334 -0.00293
|
|
122 13D-2 -0.01277 -0.00329 0.00000 -0.01294 -0.02967
|
|
123 14D 0 0.06402 -0.33183 0.00000 0.16454 -0.16926
|
|
124 14D+1 0.00000 0.00000 0.01466 0.00000 0.00000
|
|
125 14D-1 0.00000 0.00000 -0.26357 0.00000 0.00000
|
|
126 14D+2 0.06741 -0.55341 0.00000 0.39568 -0.25379
|
|
127 14D-2 0.14519 0.00926 0.00000 0.06151 0.22150
|
|
128 15D 0 -0.76538 -0.81514 0.00000 0.75297 0.18785
|
|
129 15D+1 0.00000 0.00000 -0.08381 0.00000 0.00000
|
|
130 15D-1 0.00000 0.00000 -1.66810 0.00000 0.00000
|
|
131 15D+2 -0.99087 -1.76620 0.00000 0.54482 0.11721
|
|
132 15D-2 0.66349 0.12957 0.00000 0.46528 1.81958
|
|
133 16F 0 0.00000 0.00000 -0.00053 0.00000 0.00000
|
|
134 16F+1 0.00000 0.00171 0.00000 0.00113 -0.00113
|
|
135 16F-1 -0.00535 0.00359 0.00000 -0.00411 0.00523
|
|
136 16F+2 0.00000 0.00000 -0.00172 0.00000 0.00000
|
|
137 16F-2 0.00000 0.00000 -0.00117 0.00000 0.00000
|
|
138 16F+3 0.00193 0.00137 0.00000 0.00230 0.00129
|
|
139 16F-3 -0.00173 0.00466 0.00000 -0.00929 0.00392
|
|
140 17F 0 0.00000 0.00000 0.01051 0.00000 0.00000
|
|
141 17F+1 -0.00211 -0.00775 0.00000 -0.00555 0.00312
|
|
142 17F-1 0.04414 -0.03259 0.00000 0.03226 -0.04155
|
|
143 17F+2 0.00000 0.00000 0.01806 0.00000 0.00000
|
|
144 17F-2 0.00000 0.00000 0.00574 0.00000 0.00000
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|
145 17F+3 -0.01660 -0.00599 0.00000 -0.01256 -0.01308
|
|
146 17F-3 0.02998 -0.04299 0.00000 0.06343 -0.03941
|
|
147 18F 0 0.00000 0.00000 0.28022 0.00000 0.00000
|
|
148 18F+1 -0.03913 0.01701 0.00000 -0.03269 -0.14655
|
|
149 18F-1 -0.25963 -0.18606 0.00000 0.09534 0.10569
|
|
150 18F+2 0.00000 0.00000 0.35505 0.00000 0.00000
|
|
151 18F-2 0.00000 0.00000 -0.01380 0.00000 0.00000
|
|
152 18F+3 -0.17184 -0.00843 0.00000 -0.12151 -0.46606
|
|
153 18F-3 -0.24479 -0.29182 0.00000 0.00599 0.06017
|
|
154 19G 0 -0.00260 0.00122 0.00000 -0.00028 0.00237
|
|
155 19G+1 0.00000 0.00000 0.00028 0.00000 0.00000
|
|
156 19G-1 0.00000 0.00000 -0.00283 0.00000 0.00000
|
|
157 19G+2 -0.00422 0.00183 0.00000 -0.00066 0.00279
|
|
158 19G-2 -0.00041 -0.00011 0.00000 0.00116 0.00247
|
|
159 19G+3 0.00000 0.00000 0.00018 0.00000 0.00000
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|
160 19G-3 0.00000 0.00000 -0.00316 0.00000 0.00000
|
|
161 19G+4 -0.00518 0.00071 0.00000 -0.00295 0.00265
|
|
162 19G-4 0.00171 0.00065 0.00000 0.00176 0.00542
|
|
163 20G 0 0.01542 0.00853 0.00000 -0.00894 -0.00961
|
|
164 20G+1 0.00000 0.00000 -0.00192 0.00000 0.00000
|
|
165 20G-1 0.00000 0.00000 0.04741 0.00000 0.00000
|
|
166 20G+2 0.02474 0.01231 0.00000 -0.01195 -0.00893
|
|
167 20G-2 -0.00415 -0.00194 0.00000 -0.01224 -0.02664
|
|
168 20G+3 0.00000 0.00000 -0.00223 0.00000 0.00000
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169 20G-3 0.00000 0.00000 0.04648 0.00000 0.00000
|
|
170 20G+4 0.03191 0.02420 0.00000 -0.00543 -0.00199
|
|
171 20G-4 -0.02925 -0.00799 0.00000 -0.02330 -0.06582
|
|
172 21H 0 0.00000 0.00000 -0.00241 0.00000 0.00000
|
|
173 21H+1 0.00011 0.00040 0.00000 0.00049 0.00066
|
|
174 21H-1 0.00253 0.00254 0.00000 -0.00162 -0.00150
|
|
175 21H+2 0.00000 0.00000 -0.00356 0.00000 0.00000
|
|
176 21H-2 0.00000 0.00000 -0.00030 0.00000 0.00000
|
|
177 21H+3 0.00057 0.00098 0.00000 0.00141 0.00231
|
|
178 21H-3 0.00248 0.00200 0.00000 -0.00145 -0.00030
|
|
179 21H+4 0.00000 0.00000 -0.00381 0.00000 0.00000
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|
180 21H-4 0.00000 0.00000 -0.00016 0.00000 0.00000
|
|
181 21H+5 0.00272 0.00064 0.00000 0.00193 0.00579
|
|
182 21H-5 0.00237 0.00146 0.00000 -0.00159 0.00153
|
|
183 3 H 1S -0.00110 0.01229 0.00000 -0.00304 0.00235
|
|
184 2S 0.19812 0.40948 0.00000 0.24174 0.07229
|
|
185 3S -4.28786 -1.96007 0.00000 -0.23359 -1.11871
|
|
186 4S -4.07724 -14.49665 0.00000 -6.61496 -8.97375
|
|
187 5S 0.14249 1.21566 0.00000 -1.86084 1.53787
|
|
188 6PX 0.00064 -0.01393 0.00000 -0.01356 0.00243
|
|
189 6PY -0.00491 0.00591 0.00000 0.00593 -0.00377
|
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190 6PZ 0.00000 0.00000 -0.00680 0.00000 0.00000
|
|
191 7PX 0.01978 0.13266 0.00000 0.10393 -0.02794
|
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192 7PY 0.01153 -0.05814 0.00000 -0.06684 0.01628
|
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193 7PZ 0.00000 0.00000 0.04125 0.00000 0.00000
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194 8PX -1.29518 -1.45887 0.00000 -0.57621 -0.10669
|
|
195 8PY 0.78497 0.70330 0.00000 0.48976 0.33669
|
|
196 8PZ 0.00000 0.00000 -0.25758 0.00000 0.00000
|
|
197 9PX -2.20561 -5.78578 0.00000 -2.27205 -0.76002
|
|
198 9PY -0.09637 3.07209 0.00000 4.27272 4.10750
|
|
199 9PZ 0.00000 0.00000 -0.75768 0.00000 0.00000
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200 10D 0 -0.00985 -0.00700 0.00000 -0.00161 0.00818
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201 10D+1 0.00000 0.00000 -0.00815 0.00000 0.00000
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202 10D-1 0.00000 0.00000 0.00111 0.00000 0.00000
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203 10D+2 0.00172 0.00668 0.00000 0.00660 -0.00090
|
|
204 10D-2 -0.01138 -0.01213 0.00000 -0.00105 -0.00529
|
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205 11D 0 0.10476 0.04785 0.00000 -0.00058 -0.02288
|
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206 11D+1 0.00000 0.00000 0.03074 0.00000 0.00000
|
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207 11D-1 0.00000 0.00000 0.00176 0.00000 0.00000
|
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208 11D+2 -0.03242 -0.05119 0.00000 -0.03271 0.01033
|
|
209 11D-2 0.14995 0.08399 0.00000 -0.00587 0.06400
|
|
210 12D 0 0.05947 0.71623 0.00000 0.53590 0.20210
|
|
211 12D+1 0.00000 0.00000 -0.35316 0.00000 0.00000
|
|
212 12D-1 0.00000 0.00000 0.16443 0.00000 0.00000
|
|
213 12D+2 -0.36203 -0.72198 0.00000 0.23038 0.70521
|
|
214 12D-2 0.17430 0.99322 0.00000 1.02529 0.27140
|
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215 13F 0 0.00000 0.00000 -0.00147 0.00000 0.00000
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216 13F+1 0.00879 -0.00426 0.00000 -0.00284 0.00238
|
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217 13F-1 -0.00508 0.00334 0.00000 0.00677 0.00091
|
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218 13F+2 0.00000 0.00000 0.00109 0.00000 0.00000
|
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219 13F-2 0.00000 0.00000 0.00104 0.00000 0.00000
|
|
220 13F+3 0.00547 -0.00032 0.00000 -0.00868 -0.00498
|
|
221 13F-3 0.00722 -0.00445 0.00000 -0.00239 0.00902
|
|
222 14F 0 0.00000 0.00000 0.02751 0.00000 0.00000
|
|
223 14F+1 0.00419 0.11553 0.00000 0.06781 -0.02655
|
|
224 14F-1 0.00621 -0.06677 0.00000 -0.08708 -0.03949
|
|
225 14F+2 0.00000 0.00000 -0.00904 0.00000 0.00000
|
|
226 14F-2 0.00000 0.00000 0.02804 0.00000 0.00000
|
|
227 14F+3 -0.03410 -0.01699 0.00000 0.12129 0.15236
|
|
228 14F-3 0.03233 0.17406 0.00000 0.08353 -0.06007
|
|
229 15G 0 -0.00068 -0.00463 0.00000 -0.00420 -0.00030
|
|
230 15G+1 0.00000 0.00000 0.00023 0.00000 0.00000
|
|
231 15G-1 0.00000 0.00000 -0.00099 0.00000 0.00000
|
|
232 15G+2 0.00263 0.00356 0.00000 0.00026 -0.00368
|
|
233 15G-2 0.00083 -0.00580 0.00000 -0.00588 -0.00145
|
|
234 15G+3 0.00000 0.00000 0.00162 0.00000 0.00000
|
|
235 15G-3 0.00000 0.00000 0.00167 0.00000 0.00000
|
|
236 15G+4 -0.00185 0.00346 0.00000 0.00865 0.00433
|
|
237 15G-4 0.00145 0.00875 0.00000 0.00030 -0.00735
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 0.98913 1.04710 1.13904 1.18071 1.31297
|
|
1 1 C 1S 0.04825 0.03371 0.00000 0.01973 -0.01234
|
|
2 2S -0.09460 -0.02703 0.00000 -0.04939 0.02529
|
|
3 3S -0.02546 0.13884 0.00000 -0.08554 -0.04532
|
|
4 4S 0.59276 0.63658 0.00000 0.37686 1.00127
|
|
5 5S -1.18846 -9.44526 0.00000 0.99319 -0.36383
|
|
6 6S -0.40053 -5.19915 0.00000 -2.13633 0.93153
|
|
7 7PX 0.01903 0.04493 0.00000 0.00977 -0.05318
|
|
8 7PY 0.13944 -0.06216 0.00000 -0.02534 -0.00738
|
|
9 7PZ 0.00000 0.00000 0.00253 0.00000 0.00000
|
|
10 8PX -0.22714 -0.08835 0.00000 -0.00824 -0.11154
|
|
11 8PY 0.49228 0.11537 0.00000 0.09194 0.13910
|
|
12 8PZ 0.00000 0.00000 0.01826 0.00000 0.00000
|
|
13 9PX 1.90354 2.09312 0.00000 -0.26088 -0.48479
|
|
14 9PY -2.61655 -2.26493 0.00000 -1.24654 -1.67033
|
|
15 9PZ 0.00000 0.00000 -0.06947 0.00000 0.00000
|
|
16 10PX 3.84137 5.67389 0.00000 2.39823 -1.75517
|
|
17 10PY -6.93402 -6.12719 0.00000 -4.12082 -0.29858
|
|
18 10PZ 0.00000 0.00000 -0.69926 0.00000 0.00000
|
|
19 11PX -0.16233 0.61580 0.00000 0.36610 -0.52699
|
|
20 11PY 0.97563 -0.69758 0.00000 -0.47088 -0.04147
|
|
21 11PZ 0.00000 0.00000 -0.03319 0.00000 0.00000
|
|
22 12D 0 -0.00792 -0.00544 0.00000 0.00126 0.01430
|
|
23 12D+1 0.00000 0.00000 -0.00565 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 -0.00116 0.00000 0.00000
|
|
25 12D+2 -0.00231 0.01395 0.00000 0.01284 0.00179
|
|
26 12D-2 -0.00358 -0.01391 0.00000 0.00125 -0.00114
|
|
27 13D 0 0.00205 0.00100 0.00000 -0.02788 -0.07437
|
|
28 13D+1 0.00000 0.00000 0.01156 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00777 0.00000 0.00000
|
|
30 13D+2 0.01664 -0.01770 0.00000 -0.02333 0.01734
|
|
31 13D-2 -0.03609 -0.03757 0.00000 -0.06551 -0.13271
|
|
32 14D 0 0.10911 0.73022 0.00000 -0.08176 0.60538
|
|
33 14D+1 0.00000 0.00000 0.05635 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 -0.10715 0.00000 0.00000
|
|
35 14D+2 -1.40007 -0.55077 0.00000 -0.22261 -0.81893
|
|
36 14D-2 1.27930 1.94533 0.00000 0.60564 2.23963
|
|
37 15D 0 0.73517 0.84664 0.00000 1.02743 0.07291
|
|
38 15D+1 0.00000 0.00000 1.13007 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 -0.39059 0.00000 0.00000
|
|
40 15D+2 -0.21518 -1.58015 0.00000 -1.54047 -0.36467
|
|
41 15D-2 1.35044 3.15134 0.00000 2.22635 2.50476
|
|
42 16F 0 0.00000 0.00000 -0.01793 0.00000 0.00000
|
|
43 16F+1 0.01194 0.00958 0.00000 0.02436 -0.01968
|
|
44 16F-1 -0.01890 -0.02043 0.00000 0.00649 -0.00935
|
|
45 16F+2 0.00000 0.00000 0.01162 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.02073 0.00000 0.00000
|
|
47 16F+3 -0.00077 -0.00126 0.00000 -0.00049 -0.01611
|
|
48 16F-3 0.00787 0.01874 0.00000 -0.00893 0.01971
|
|
49 17F 0 0.00000 0.00000 0.08088 0.00000 0.00000
|
|
50 17F+1 -0.13058 -0.13085 0.00000 -0.08811 0.05872
|
|
51 17F-1 0.20446 0.17289 0.00000 0.02060 0.09758
|
|
52 17F+2 0.00000 0.00000 -0.04793 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 -0.06319 0.00000 0.00000
|
|
54 17F+3 -0.00691 0.01836 0.00000 0.01023 0.23195
|
|
55 17F-3 -0.07061 -0.22020 0.00000 0.07622 -0.13607
|
|
56 18F 0 0.00000 0.00000 -0.11768 0.00000 0.00000
|
|
57 18F+1 -0.26864 -0.16562 0.00000 0.21953 -0.46718
|
|
58 18F-1 0.29857 0.16004 0.00000 0.26105 0.05759
|
|
59 18F+2 0.00000 0.00000 0.11452 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.33617 0.00000 0.00000
|
|
61 18F+3 -0.30950 0.55134 0.00000 0.22913 1.41232
|
|
62 18F-3 -0.36218 -0.48487 0.00000 -0.32120 -0.73315
|
|
63 19G 0 -0.00013 -0.00704 0.00000 0.00752 0.00062
|
|
64 19G+1 0.00000 0.00000 0.00389 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 -0.00165 0.00000 0.00000
|
|
66 19G+2 0.00900 0.00167 0.00000 0.00412 0.00054
|
|
67 19G-2 -0.00314 -0.00826 0.00000 0.00294 -0.00275
|
|
68 19G+3 0.00000 0.00000 0.00781 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00140 0.00000 0.00000
|
|
70 19G+4 0.00471 0.01681 0.00000 0.00042 0.00681
|
|
71 19G-4 0.00508 0.00429 0.00000 -0.00240 -0.01673
|
|
72 20G 0 -0.03772 -0.03417 0.00000 -0.04892 -0.04844
|
|
73 20G+1 0.00000 0.00000 -0.04466 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.02722 0.00000 0.00000
|
|
75 20G+2 0.05130 0.06254 0.00000 -0.00105 0.06126
|
|
76 20G-2 -0.09439 -0.12501 0.00000 -0.07910 -0.15064
|
|
77 20G+3 0.00000 0.00000 -0.06588 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 -0.02729 0.00000 0.00000
|
|
79 20G+4 0.16691 0.06977 0.00000 0.11518 0.02187
|
|
80 20G-4 0.06444 -0.00571 0.00000 -0.05007 -0.03890
|
|
81 21H 0 0.00000 0.00000 -0.00257 0.00000 0.00000
|
|
82 21H+1 0.00693 0.00715 0.00000 0.00196 0.00476
|
|
83 21H-1 -0.00895 -0.01023 0.00000 -0.00372 -0.00547
|
|
84 21H+2 0.00000 0.00000 -0.00031 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 -0.00255 0.00000 0.00000
|
|
86 21H+3 0.00015 -0.00289 0.00000 0.00181 -0.01359
|
|
87 21H-3 0.00553 0.01052 0.00000 0.00367 0.01107
|
|
88 21H+4 0.00000 0.00000 0.00609 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00196 0.00000 0.00000
|
|
90 21H+5 -0.02029 -0.03043 0.00000 -0.02253 -0.03684
|
|
91 21H-5 -0.01487 -0.00034 0.00000 0.00483 -0.01373
|
|
92 2 O 1S -0.02765 0.00597 0.00000 0.00555 0.00674
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|
93 2S 0.03757 -0.01364 0.00000 -0.02070 -0.02100
|
|
94 3S -0.05529 -0.01282 0.00000 -0.04671 -0.03763
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95 4S 0.48074 0.07896 0.00000 0.25710 0.16912
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|
96 5S -1.39679 -0.50300 0.00000 -1.09843 -0.09730
|
|
97 6S -6.17361 -2.98872 0.00000 -4.05756 -1.91330
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|
98 7PX -0.00162 -0.00724 0.00000 0.01216 0.02559
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99 7PY 0.05769 -0.02305 0.00000 -0.02511 -0.02004
|
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100 7PZ 0.00000 0.00000 -0.00310 0.00000 0.00000
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101 8PX -0.00594 -0.02746 0.00000 0.00191 -0.02119
|
|
102 8PY 0.15914 -0.02695 0.00000 -0.00319 -0.01429
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103 8PZ 0.00000 0.00000 -0.00347 0.00000 0.00000
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|
104 9PX -0.00230 -0.02101 0.00000 0.07510 0.13487
|
|
105 9PY -0.15193 -0.15216 0.00000 -0.21192 -0.06925
|
|
106 9PZ 0.00000 0.00000 -0.01561 0.00000 0.00000
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|
107 10PX -0.03673 1.54388 0.00000 0.95059 3.18839
|
|
108 10PY -2.56414 -0.65942 0.00000 -1.55150 -1.15822
|
|
109 10PZ 0.00000 0.00000 -0.03374 0.00000 0.00000
|
|
110 11PX 0.16607 0.61757 0.00000 0.45854 1.73417
|
|
111 11PY -2.27215 -0.44240 0.00000 -0.75885 -0.39089
|
|
112 11PZ 0.00000 0.00000 -0.00770 0.00000 0.00000
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|
113 12D 0 -0.00102 -0.00316 0.00000 0.00944 0.00195
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114 12D+1 0.00000 0.00000 0.01237 0.00000 0.00000
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115 12D-1 0.00000 0.00000 -0.00001 0.00000 0.00000
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116 12D+2 0.00199 0.00319 0.00000 -0.00505 -0.00047
|
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117 12D-2 0.00057 0.00371 0.00000 0.00119 0.00255
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118 13D 0 0.02447 0.02529 0.00000 -0.06930 -0.01313
|
|
119 13D+1 0.00000 0.00000 -0.09400 0.00000 0.00000
|
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120 13D-1 0.00000 0.00000 0.00077 0.00000 0.00000
|
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121 13D+2 0.01952 -0.02705 0.00000 0.04372 0.00629
|
|
122 13D-2 -0.00137 -0.00603 0.00000 -0.00135 0.01363
|
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123 14D 0 0.06094 -0.01997 0.00000 0.20084 0.05253
|
|
124 14D+1 0.00000 0.00000 0.20223 0.00000 0.00000
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125 14D-1 0.00000 0.00000 -0.00456 0.00000 0.00000
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|
126 14D+2 0.18174 0.10634 0.00000 -0.00605 0.02972
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|
127 14D-2 0.02499 0.12253 0.00000 0.07365 0.15322
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128 15D 0 0.91895 0.40186 0.00000 -0.54260 0.30825
|
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129 15D+1 0.00000 0.00000 -1.12992 0.00000 0.00000
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130 15D-1 0.00000 0.00000 0.00701 0.00000 0.00000
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131 15D+2 1.29260 -0.22820 0.00000 1.10125 0.67300
|
|
132 15D-2 0.06198 1.18365 0.00000 0.67443 3.13718
|
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133 16F 0 0.00000 0.00000 -0.00073 0.00000 0.00000
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134 16F+1 0.00014 0.00038 0.00000 0.00119 -0.00038
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|
135 16F-1 0.00113 -0.00196 0.00000 -0.00033 0.00071
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136 16F+2 0.00000 0.00000 0.00039 0.00000 0.00000
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137 16F-2 0.00000 0.00000 0.00172 0.00000 0.00000
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138 16F+3 -0.00014 -0.00089 0.00000 0.00013 0.00120
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|
139 16F-3 -0.00146 -0.00080 0.00000 -0.00230 -0.00118
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|
140 17F 0 0.00000 0.00000 0.00260 0.00000 0.00000
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|
141 17F+1 -0.00112 -0.00252 0.00000 -0.00503 0.00005
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142 17F-1 0.00323 0.00937 0.00000 0.00402 -0.00410
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143 17F+2 0.00000 0.00000 -0.00074 0.00000 0.00000
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144 17F-2 0.00000 0.00000 -0.00743 0.00000 0.00000
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145 17F+3 -0.00181 0.00015 0.00000 -0.00521 -0.00239
|
|
146 17F-3 0.01866 0.00725 0.00000 0.01374 0.00530
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147 18F 0 0.00000 0.00000 -0.00819 0.00000 0.00000
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148 18F+1 -0.01649 -0.06495 0.00000 -0.02354 -0.17288
|
|
149 18F-1 0.12995 0.02460 0.00000 0.03490 0.10281
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150 18F+2 0.00000 0.00000 0.00354 0.00000 0.00000
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151 18F-2 0.00000 0.00000 -0.03527 0.00000 0.00000
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152 18F+3 -0.04216 -0.26705 0.00000 -0.13929 -0.61255
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153 18F-3 0.15456 -0.01594 0.00000 0.10818 0.07086
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|
154 19G 0 0.00022 0.00059 0.00000 -0.00147 0.00013
|
|
155 19G+1 0.00000 0.00000 -0.00127 0.00000 0.00000
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156 19G-1 0.00000 0.00000 -0.00020 0.00000 0.00000
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157 19G+2 0.00063 0.00042 0.00000 -0.00098 0.00060
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|
158 19G-2 0.00074 0.00132 0.00000 0.00087 0.00343
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159 19G+3 0.00000 0.00000 -0.00329 0.00000 0.00000
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160 19G-3 0.00000 0.00000 0.00055 0.00000 0.00000
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161 19G+4 0.00127 -0.00243 0.00000 0.00292 0.00057
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162 19G-4 -0.00026 0.00231 0.00000 0.00060 0.00993
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|
163 20G 0 -0.00496 -0.00690 0.00000 0.00575 -0.00433
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164 20G+1 0.00000 0.00000 0.00834 0.00000 0.00000
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165 20G-1 0.00000 0.00000 0.00076 0.00000 0.00000
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166 20G+2 -0.01000 -0.00663 0.00000 0.00132 -0.00828
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167 20G-2 -0.00630 -0.01431 0.00000 -0.00846 -0.03725
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168 20G+3 0.00000 0.00000 0.02302 0.00000 0.00000
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169 20G-3 0.00000 0.00000 -0.00233 0.00000 0.00000
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170 20G+4 -0.01944 0.01347 0.00000 -0.02758 -0.00940
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171 20G-4 -0.00338 -0.03095 0.00000 -0.01560 -0.09583
|
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172 21H 0 0.00000 0.00000 0.00030 0.00000 0.00000
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|
173 21H+1 0.00012 0.00038 0.00000 -0.00004 0.00156
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|
174 21H-1 -0.00122 -0.00176 0.00000 0.00069 -0.00093
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175 21H+2 0.00000 0.00000 0.00024 0.00000 0.00000
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176 21H-2 0.00000 0.00000 0.00166 0.00000 0.00000
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|
177 21H+3 0.00032 0.00126 0.00000 0.00013 0.00456
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|
178 21H-3 -0.00116 -0.00071 0.00000 -0.00032 -0.00114
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179 21H+4 0.00000 0.00000 -0.00028 0.00000 0.00000
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180 21H-4 0.00000 0.00000 0.00274 0.00000 0.00000
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181 21H+5 0.00022 0.00282 0.00000 0.00169 0.00737
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|
182 21H-5 -0.00119 0.00243 0.00000 -0.00287 -0.00104
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|
183 3 H 1S 0.00825 0.06554 0.00000 0.02357 -0.02502
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|
184 2S -0.22290 -0.43210 0.00000 -0.05303 -0.05317
|
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185 3S 3.89523 5.63611 0.00000 2.15390 2.84737
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|
186 4S 7.51455 12.96759 0.00000 4.70707 -0.09761
|
|
187 5S -0.68284 1.41493 0.00000 0.64492 -0.50758
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|
188 6PX 0.00274 -0.01857 0.00000 -0.01470 0.00374
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|
189 6PY 0.00966 0.00669 0.00000 0.00222 -0.00838
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190 6PZ 0.00000 0.00000 -0.00076 0.00000 0.00000
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191 7PX -0.03733 0.04545 0.00000 0.07485 -0.01050
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192 7PY -0.03163 -0.00176 0.00000 -0.02165 0.06271
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193 7PZ 0.00000 0.00000 0.00056 0.00000 0.00000
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194 8PX 1.35118 1.12147 0.00000 0.14284 0.99712
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195 8PY -0.65547 -0.91383 0.00000 -0.09029 -1.08773
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196 8PZ 0.00000 0.00000 0.06127 0.00000 0.00000
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197 9PX 2.78521 5.51666 0.00000 1.07612 -0.81032
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198 9PY -1.49280 -3.76471 0.00000 -0.60525 0.07283
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199 9PZ 0.00000 0.00000 1.15073 0.00000 0.00000
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200 10D 0 0.00658 0.01359 0.00000 -0.00544 0.02112
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201 10D+1 0.00000 0.00000 -0.00508 0.00000 0.00000
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202 10D-1 0.00000 0.00000 -0.00778 0.00000 0.00000
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203 10D+2 0.00271 -0.00909 0.00000 -0.01408 0.00323
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204 10D-2 0.01547 0.01559 0.00000 0.00131 -0.00321
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205 11D 0 -0.08317 -0.11989 0.00000 -0.00195 -0.14340
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206 11D+1 0.00000 0.00000 0.02394 0.00000 0.00000
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207 11D-1 0.00000 0.00000 0.03070 0.00000 0.00000
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208 11D+2 0.02416 0.07755 0.00000 0.09175 0.01111
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209 11D-2 -0.15555 -0.15708 0.00000 -0.03535 -0.06255
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210 12D 0 -0.23682 -0.34681 0.00000 0.00032 0.19288
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211 12D+1 0.00000 0.00000 0.15453 0.00000 0.00000
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212 12D-1 0.00000 0.00000 -0.17747 0.00000 0.00000
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213 12D+2 0.36756 0.25326 0.00000 -0.09120 -0.16997
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214 12D-2 -0.34426 -0.68836 0.00000 0.14620 -0.41643
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215 13F 0 0.00000 0.00000 0.00217 0.00000 0.00000
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216 13F+1 -0.00600 -0.00438 0.00000 -0.00507 -0.00362
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217 13F-1 0.00251 0.00532 0.00000 0.00365 0.00381
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218 13F+2 0.00000 0.00000 -0.00289 0.00000 0.00000
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219 13F-2 0.00000 0.00000 -0.00020 0.00000 0.00000
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220 13F+3 -0.00047 -0.00235 0.00000 -0.00140 -0.00064
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221 13F-3 -0.00655 -0.00359 0.00000 -0.00406 -0.00518
|
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222 14F 0 0.00000 0.00000 -0.02998 0.00000 0.00000
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|
223 14F+1 -0.01748 -0.06248 0.00000 0.01776 0.00642
|
|
224 14F-1 0.01964 0.02614 0.00000 -0.02522 0.00014
|
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225 14F+2 0.00000 0.00000 0.03345 0.00000 0.00000
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226 14F-2 0.00000 0.00000 -0.01829 0.00000 0.00000
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227 14F+3 -0.01576 -0.00102 0.00000 0.04474 -0.04608
|
|
228 14F-3 -0.05411 -0.10815 0.00000 0.01389 0.00027
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229 15G 0 0.00066 0.00300 0.00000 0.00009 -0.00188
|
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230 15G+1 0.00000 0.00000 -0.00142 0.00000 0.00000
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231 15G-1 0.00000 0.00000 0.00086 0.00000 0.00000
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232 15G+2 -0.00007 -0.00223 0.00000 -0.00045 0.00179
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|
233 15G-2 0.00138 0.00434 0.00000 -0.00060 -0.00124
|
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234 15G+3 0.00000 0.00000 0.00048 0.00000 0.00000
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|
235 15G-3 0.00000 0.00000 -0.00135 0.00000 0.00000
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|
236 15G+4 -0.00286 -0.00353 0.00000 0.00265 -0.00303
|
|
237 15G-4 -0.00156 -0.00550 0.00000 -0.00022 0.00182
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 1.32298 1.34307 1.40071 1.47482 1.48203
|
|
1 1 C 1S 0.00000 0.02366 0.00000 0.00000 -0.00719
|
|
2 2S 0.00000 -0.07142 0.00000 0.00000 0.00754
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|
3 3S 0.00000 -0.13921 0.00000 0.00000 -0.02221
|
|
4 4S 0.00000 -0.75613 0.00000 0.00000 -0.29368
|
|
5 5S 0.00000 14.23303 0.00000 0.00000 5.27589
|
|
6 6S 0.00000 0.38586 0.00000 0.00000 1.35367
|
|
7 7PX 0.00000 0.01397 0.00000 0.00000 -0.03875
|
|
8 7PY 0.00000 -0.05070 0.00000 0.00000 -0.00548
|
|
9 7PZ -0.07745 0.00000 0.00205 0.00077 0.00000
|
|
10 8PX 0.00000 0.09798 0.00000 0.00000 0.11922
|
|
11 8PY 0.00000 -0.09004 0.00000 0.00000 -0.13104
|
|
12 8PZ 0.22575 0.00000 0.08650 0.23309 0.00000
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|
13 9PX 0.00000 -0.13294 0.00000 0.00000 -0.78229
|
|
14 9PY 0.00000 -3.47015 0.00000 0.00000 -0.67726
|
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15 9PZ -2.35682 0.00000 -0.31946 -1.04550 0.00000
|
|
16 10PX 0.00000 -2.65165 0.00000 0.00000 -4.52523
|
|
17 10PY 0.00000 4.43991 0.00000 0.00000 3.48337
|
|
18 10PZ -2.51041 0.00000 -0.72428 -1.17129 0.00000
|
|
19 11PX 0.00000 0.51452 0.00000 0.00000 -0.24152
|
|
20 11PY 0.00000 -0.31680 0.00000 0.00000 0.22096
|
|
21 11PZ -0.61088 0.00000 0.06982 -0.09006 0.00000
|
|
22 12D 0 0.00000 0.02097 0.00000 0.00000 0.02801
|
|
23 12D+1 0.00166 0.00000 0.00580 0.04692 0.00000
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|
24 12D-1 -0.01155 0.00000 -0.00095 -0.00642 0.00000
|
|
25 12D+2 0.00000 0.02852 0.00000 0.00000 -0.01709
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26 12D-2 0.00000 -0.00130 0.00000 0.00000 -0.01211
|
|
27 13D 0 0.00000 -0.04835 0.00000 0.00000 -0.05047
|
|
28 13D+1 0.00360 0.00000 -0.05329 -0.15370 0.00000
|
|
29 13D-1 -0.08790 0.00000 0.03283 0.02053 0.00000
|
|
30 13D+2 0.00000 -0.12889 0.00000 0.00000 0.07222
|
|
31 13D-2 0.00000 0.11514 0.00000 0.00000 0.01200
|
|
32 14D 0 0.00000 -0.76736 0.00000 0.00000 0.20055
|
|
33 14D+1 0.03801 0.00000 0.65994 1.68852 0.00000
|
|
34 14D-1 1.58735 0.00000 -0.50253 -0.45822 0.00000
|
|
35 14D+2 0.00000 -0.43968 0.00000 0.00000 -1.34016
|
|
36 14D-2 0.00000 -1.64645 0.00000 0.00000 0.17797
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|
37 15D 0 0.00000 -0.73998 0.00000 0.00000 -0.90117
|
|
38 15D+1 -0.07939 0.00000 1.03952 -0.22900 0.00000
|
|
39 15D-1 2.53287 0.00000 -1.03519 0.22517 0.00000
|
|
40 15D+2 0.00000 0.53324 0.00000 0.00000 0.96516
|
|
41 15D-2 0.00000 -2.78569 0.00000 0.00000 0.58057
|
|
42 16F 0 -0.01577 0.00000 0.02956 -0.01489 0.00000
|
|
43 16F+1 0.00000 -0.02355 0.00000 0.00000 0.02698
|
|
44 16F-1 0.00000 0.00612 0.00000 0.00000 0.01703
|
|
45 16F+2 -0.02655 0.00000 -0.02553 0.01464 0.00000
|
|
46 16F-2 0.00001 0.00000 -0.02797 -0.00438 0.00000
|
|
47 16F+3 0.00000 0.01161 0.00000 0.00000 -0.02155
|
|
48 16F-3 0.00000 -0.01315 0.00000 0.00000 -0.00690
|
|
49 17F 0 0.19942 0.00000 -0.07683 0.17661 0.00000
|
|
50 17F+1 0.00000 0.11325 0.00000 0.00000 -0.09898
|
|
51 17F-1 0.00000 0.03524 0.00000 0.00000 -0.08188
|
|
52 17F+2 0.27271 0.00000 0.06565 -0.08532 0.00000
|
|
53 17F-2 0.00639 0.00000 0.16898 0.13452 0.00000
|
|
54 17F+3 0.00000 -0.11897 0.00000 0.00000 0.29568
|
|
55 17F-3 0.00000 0.23742 0.00000 0.00000 0.03326
|
|
56 18F 0 0.83147 0.00000 0.96119 0.77471 0.00000
|
|
57 18F+1 0.00000 -0.22619 0.00000 0.00000 0.89545
|
|
58 18F-1 0.00000 -0.31430 0.00000 0.00000 0.01158
|
|
59 18F+2 1.08460 0.00000 -0.80122 0.21953 0.00000
|
|
60 18F-2 -0.08162 0.00000 -0.00936 1.02592 0.00000
|
|
61 18F+3 0.00000 -0.39195 0.00000 0.00000 2.13619
|
|
62 18F-3 0.00000 0.25450 0.00000 0.00000 -0.16625
|
|
63 19G 0 0.00000 0.00487 0.00000 0.00000 -0.00549
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64 19G+1 -0.00391 0.00000 0.00452 -0.01087 0.00000
|
|
65 19G-1 -0.00590 0.00000 -0.00335 0.00900 0.00000
|
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66 19G+2 0.00000 0.00541 0.00000 0.00000 -0.00004
|
|
67 19G-2 0.00000 -0.00053 0.00000 0.00000 -0.00014
|
|
68 19G+3 0.00166 0.00000 0.01025 -0.01043 0.00000
|
|
69 19G-3 -0.01201 0.00000 0.00160 -0.00384 0.00000
|
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70 19G+4 0.00000 0.01234 0.00000 0.00000 0.01161
|
|
71 19G-4 0.00000 -0.00414 0.00000 0.00000 0.01070
|
|
72 20G 0 0.00000 0.05838 0.00000 0.00000 0.06540
|
|
73 20G+1 0.01396 0.00000 -0.14880 -0.12272 0.00000
|
|
74 20G-1 -0.23498 0.00000 0.10880 0.02592 0.00000
|
|
75 20G+2 0.00000 -0.00076 0.00000 0.00000 0.07724
|
|
76 20G-2 0.00000 0.13883 0.00000 0.00000 -0.01349
|
|
77 20G+3 -0.01223 0.00000 -0.11154 0.03084 0.00000
|
|
78 20G-3 -0.17722 0.00000 -0.10722 -0.22332 0.00000
|
|
79 20G+4 0.00000 -0.09212 0.00000 0.00000 -0.25144
|
|
80 20G-4 0.00000 0.13199 0.00000 0.00000 -0.11675
|
|
81 21H 0 -0.02108 0.00000 -0.01581 -0.03331 0.00000
|
|
82 21H+1 0.00000 -0.00060 0.00000 0.00000 -0.00674
|
|
83 21H-1 0.00000 -0.00174 0.00000 0.00000 0.00061
|
|
84 21H+2 -0.02865 0.00000 0.01249 0.00358 0.00000
|
|
85 21H-2 0.00101 0.00000 -0.01436 -0.03663 0.00000
|
|
86 21H+3 0.00000 0.01021 0.00000 0.00000 -0.03185
|
|
87 21H-3 0.00000 -0.01137 0.00000 0.00000 -0.00659
|
|
88 21H+4 -0.02511 0.00000 0.01513 0.01218 0.00000
|
|
89 21H-4 0.00057 0.00000 0.03047 0.01617 0.00000
|
|
90 21H+5 0.00000 0.03859 0.00000 0.00000 -0.01688
|
|
91 21H-5 0.00000 -0.00147 0.00000 0.00000 -0.02668
|
|
92 2 O 1S 0.00000 0.01330 0.00000 0.00000 0.00574
|
|
93 2S 0.00000 -0.05615 0.00000 0.00000 -0.02010
|
|
94 3S 0.00000 -0.14241 0.00000 0.00000 -0.04139
|
|
95 4S 0.00000 0.72442 0.00000 0.00000 0.20150
|
|
96 5S 0.00000 -1.77805 0.00000 0.00000 -0.29350
|
|
97 6S 0.00000 -3.35041 0.00000 0.00000 -0.17434
|
|
98 7PX 0.00000 -0.02082 0.00000 0.00000 -0.02294
|
|
99 7PY 0.00000 -0.06095 0.00000 0.00000 -0.01927
|
|
100 7PZ 0.02708 0.00000 -0.01795 -0.03387 0.00000
|
|
101 8PX 0.00000 0.02595 0.00000 0.00000 -0.03315
|
|
102 8PY 0.00000 0.01286 0.00000 0.00000 -0.00641
|
|
103 8PZ -0.04865 0.00000 -0.00905 -0.02589 0.00000
|
|
104 9PX 0.00000 -0.21006 0.00000 0.00000 -0.13143
|
|
105 9PY 0.00000 -0.35669 0.00000 0.00000 -0.06573
|
|
106 9PZ 0.24761 0.00000 -0.10692 -0.18974 0.00000
|
|
107 10PX 0.00000 -1.62411 0.00000 0.00000 3.45009
|
|
108 10PY 0.00000 -4.12746 0.00000 0.00000 -1.39239
|
|
109 10PZ 3.46458 0.00000 -0.29065 1.20449 0.00000
|
|
110 11PX 0.00000 -1.10942 0.00000 0.00000 0.52859
|
|
111 11PY 0.00000 -0.91412 0.00000 0.00000 -0.24549
|
|
112 11PZ 2.11191 0.00000 -0.39529 -0.05831 0.00000
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|
113 12D 0 0.00000 -0.00067 0.00000 0.00000 -0.00042
|
|
114 12D+1 0.00038 0.00000 0.00435 0.00026 0.00000
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|
115 12D-1 0.00314 0.00000 0.00016 0.00658 0.00000
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|
116 12D+2 0.00000 -0.00107 0.00000 0.00000 -0.00112
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117 12D-2 0.00000 -0.00383 0.00000 0.00000 0.01050
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|
118 13D 0 0.00000 0.01203 0.00000 0.00000 0.01413
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|
119 13D+1 -0.00224 0.00000 -0.03722 0.00501 0.00000
|
|
120 13D-1 0.01650 0.00000 -0.00314 -0.04027 0.00000
|
|
121 13D+2 0.00000 0.01284 0.00000 0.00000 0.00133
|
|
122 13D-2 0.00000 0.00973 0.00000 0.00000 -0.06196
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|
123 14D 0 0.00000 0.06008 0.00000 0.00000 0.00201
|
|
124 14D+1 0.00629 0.00000 0.07244 -0.00747 0.00000
|
|
125 14D-1 0.24337 0.00000 -0.01399 0.17286 0.00000
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|
126 14D+2 0.00000 0.09792 0.00000 0.00000 -0.00731
|
|
127 14D-2 0.00000 -0.19740 0.00000 0.00000 0.30748
|
|
128 15D 0 0.00000 1.56727 0.00000 0.00000 0.93829
|
|
129 15D+1 -0.06149 0.00000 -0.77935 0.41860 0.00000
|
|
130 15D-1 3.62622 0.00000 -0.34644 0.06540 0.00000
|
|
131 15D+2 0.00000 2.59207 0.00000 0.00000 0.73416
|
|
132 15D-2 0.00000 -1.48407 0.00000 0.00000 1.43301
|
|
133 16F 0 0.00309 0.00000 0.00229 0.00097 0.00000
|
|
134 16F+1 0.00000 -0.00184 0.00000 0.00000 0.00166
|
|
135 16F-1 0.00000 0.00015 0.00000 0.00000 0.00356
|
|
136 16F+2 0.00342 0.00000 -0.00105 0.00101 0.00000
|
|
137 16F-2 0.00008 0.00000 0.00081 0.00599 0.00000
|
|
138 16F+3 0.00000 -0.00237 0.00000 0.00000 0.00151
|
|
139 16F-3 0.00000 0.00133 0.00000 0.00000 0.00102
|
|
140 17F 0 -0.01529 0.00000 -0.00604 -0.00739 0.00000
|
|
141 17F+1 0.00000 0.00880 0.00000 0.00000 -0.00777
|
|
142 17F-1 0.00000 -0.00114 0.00000 0.00000 -0.01604
|
|
143 17F+2 -0.01797 0.00000 0.00314 -0.00958 0.00000
|
|
144 17F-2 0.00056 0.00000 -0.00017 -0.02703 0.00000
|
|
145 17F+3 0.00000 0.01899 0.00000 0.00000 -0.01344
|
|
146 17F-3 0.00000 -0.00844 0.00000 0.00000 -0.00745
|
|
147 18F 0 -0.45729 0.00000 0.07585 -0.04458 0.00000
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|
148 18F+1 0.00000 0.07746 0.00000 0.00000 -0.07175
|
|
149 18F-1 0.00000 0.32210 0.00000 0.00000 0.19595
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|
150 18F+2 -0.59382 0.00000 0.03207 -0.07362 0.00000
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|
151 18F-2 -0.01051 0.00000 -0.10575 0.15121 0.00000
|
|
152 18F+3 0.00000 0.33726 0.00000 0.00000 -0.35928
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|
153 18F-3 0.00000 0.39377 0.00000 0.00000 0.05450
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|
154 19G 0 0.00000 0.00255 0.00000 0.00000 0.00148
|
|
155 19G+1 -0.00005 0.00000 -0.00181 0.00004 0.00000
|
|
156 19G-1 0.00991 0.00000 -0.00002 -0.00080 0.00000
|
|
157 19G+2 0.00000 0.00328 0.00000 0.00000 0.00166
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|
158 19G-2 0.00000 -0.00201 0.00000 0.00000 0.00073
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159 19G+3 -0.00049 0.00000 -0.00427 0.00082 0.00000
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|
160 19G-3 0.00840 0.00000 -0.00058 -0.00025 0.00000
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|
161 19G+4 0.00000 0.00337 0.00000 0.00000 -0.00085
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|
162 19G-4 0.00000 -0.00278 0.00000 0.00000 0.00140
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|
163 20G 0 0.00000 -0.02838 0.00000 0.00000 -0.01308
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|
164 20G+1 0.00033 0.00000 0.01251 -0.00150 0.00000
|
|
165 20G-1 -0.09977 0.00000 0.00633 -0.00268 0.00000
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|
166 20G+2 0.00000 -0.03872 0.00000 0.00000 -0.01535
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167 20G-2 0.00000 0.02213 0.00000 0.00000 -0.01545
|
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168 20G+3 0.00275 0.00000 0.03107 -0.00803 0.00000
|
|
169 20G-3 -0.08651 0.00000 0.00376 -0.00618 0.00000
|
|
170 20G+4 0.00000 -0.04192 0.00000 0.00000 0.00288
|
|
171 20G-4 0.00000 0.04598 0.00000 0.00000 -0.03909
|
|
172 21H 0 0.00569 0.00000 -0.00087 0.00076 0.00000
|
|
173 21H+1 0.00000 -0.00041 0.00000 0.00000 0.00078
|
|
174 21H-1 0.00000 -0.00410 0.00000 0.00000 -0.00050
|
|
175 21H+2 0.00765 0.00000 -0.00076 0.00078 0.00000
|
|
176 21H-2 -0.00002 0.00000 0.00119 -0.00052 0.00000
|
|
177 21H+3 0.00000 -0.00136 0.00000 0.00000 0.00227
|
|
178 21H-3 0.00000 -0.00418 0.00000 0.00000 -0.00116
|
|
179 21H+4 0.00630 0.00000 0.00083 0.00030 0.00000
|
|
180 21H-4 0.00021 0.00000 0.00205 -0.00066 0.00000
|
|
181 21H+5 0.00000 -0.00315 0.00000 0.00000 0.00425
|
|
182 21H-5 0.00000 -0.00526 0.00000 0.00000 -0.00216
|
|
183 3 H 1S 0.00000 0.00338 0.00000 0.00000 -0.00455
|
|
184 2S 0.00000 0.10924 0.00000 0.00000 -0.01744
|
|
185 3S 0.00000 -2.61724 0.00000 0.00000 -1.51776
|
|
186 4S 0.00000 -8.03763 0.00000 0.00000 -4.90495
|
|
187 5S 0.00000 1.21905 0.00000 0.00000 -0.03558
|
|
188 6PX 0.00000 -0.00466 0.00000 0.00000 0.00586
|
|
189 6PY 0.00000 -0.00399 0.00000 0.00000 -0.00274
|
|
190 6PZ -0.00945 0.00000 0.00444 -0.01661 0.00000
|
|
191 7PX 0.00000 0.01602 0.00000 0.00000 0.00020
|
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192 7PY 0.00000 0.01456 0.00000 0.00000 0.07394
|
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193 7PZ 0.03825 0.00000 -0.05507 0.00250 0.00000
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194 8PX 0.00000 -0.93807 0.00000 0.00000 -0.49126
|
|
195 8PY 0.00000 0.44083 0.00000 0.00000 -0.37154
|
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196 8PZ -0.19964 0.00000 0.53091 0.33884 0.00000
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|
197 9PX 0.00000 -2.59397 0.00000 0.00000 -1.88136
|
|
198 9PY 0.00000 0.86038 0.00000 0.00000 0.01133
|
|
199 9PZ 0.00666 0.00000 1.77643 1.59928 0.00000
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200 10D 0 0.00000 0.00707 0.00000 0.00000 -0.00177
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201 10D+1 -0.00182 0.00000 0.00350 -0.03101 0.00000
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202 10D-1 0.00790 0.00000 0.03086 0.01385 0.00000
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|
203 10D+2 0.00000 -0.00397 0.00000 0.00000 0.01515
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204 10D-2 0.00000 -0.01143 0.00000 0.00000 0.00263
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|
205 11D 0 0.00000 0.01911 0.00000 0.00000 0.01722
|
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206 11D+1 -0.00014 0.00000 0.01136 0.15907 0.00000
|
|
207 11D-1 -0.03254 0.00000 -0.14634 -0.08114 0.00000
|
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208 11D+2 0.00000 -0.01796 0.00000 0.00000 -0.09265
|
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209 11D-2 0.00000 0.11865 0.00000 0.00000 0.00850
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|
210 12D 0 0.00000 0.21384 0.00000 0.00000 -0.03462
|
|
211 12D+1 -0.02155 0.00000 0.76962 0.69303 0.00000
|
|
212 12D-1 0.13736 0.00000 -0.07269 -0.56717 0.00000
|
|
213 12D+2 0.00000 -0.29428 0.00000 0.00000 -0.86814
|
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214 12D-2 0.00000 -0.05054 0.00000 0.00000 -0.45988
|
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215 13F 0 0.00478 0.00000 0.00387 0.00801 0.00000
|
|
216 13F+1 0.00000 0.00610 0.00000 0.00000 -0.00155
|
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217 13F-1 0.00000 -0.00851 0.00000 0.00000 -0.00031
|
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218 13F+2 -0.00021 0.00000 0.00469 -0.00838 0.00000
|
|
219 13F-2 0.00069 0.00000 0.00450 0.01058 0.00000
|
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220 13F+3 0.00000 0.00304 0.00000 0.00000 0.01146
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221 13F-3 0.00000 0.00892 0.00000 0.00000 0.00385
|
|
222 14F 0 -0.02133 0.00000 -0.10604 -0.18278 0.00000
|
|
223 14F+1 0.00000 -0.00316 0.00000 0.00000 0.02807
|
|
224 14F-1 0.00000 0.02730 0.00000 0.00000 0.04137
|
|
225 14F+2 -0.00132 0.00000 0.02907 0.09723 0.00000
|
|
226 14F-2 -0.00648 0.00000 -0.12112 -0.23249 0.00000
|
|
227 14F+3 0.00000 -0.01791 0.00000 0.00000 -0.22323
|
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228 14F-3 0.00000 -0.00513 0.00000 0.00000 0.03175
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229 15G 0 0.00000 0.00067 0.00000 0.00000 0.00087
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230 15G+1 -0.00050 0.00000 -0.00639 -0.01092 0.00000
|
|
231 15G-1 0.00067 0.00000 0.00313 0.00877 0.00000
|
|
232 15G+2 0.00000 -0.00077 0.00000 0.00000 0.00460
|
|
233 15G-2 0.00000 -0.00019 0.00000 0.00000 0.00310
|
|
234 15G+3 -0.00005 0.00000 0.00191 -0.00613 0.00000
|
|
235 15G-3 -0.00145 0.00000 -0.00669 -0.01232 0.00000
|
|
236 15G+4 0.00000 0.00184 0.00000 0.00000 -0.00793
|
|
237 15G-4 0.00000 -0.00002 0.00000 0.00000 0.01120
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 1.50475 1.53170 1.58727 1.59764 1.60415
|
|
1 1 C 1S -0.01471 0.00000 -0.00217 0.00000 -0.02454
|
|
2 2S 0.01411 0.00000 0.00130 0.00000 0.04963
|
|
3 3S -0.00842 0.00000 0.11433 0.00000 0.01522
|
|
4 4S -1.03434 0.00000 -2.06471 0.00000 1.35655
|
|
5 5S 5.25193 0.00000 -0.58728 0.00000 -10.04154
|
|
6 6S 3.45018 0.00000 0.71131 0.00000 -2.29944
|
|
7 7PX -0.04883 0.00000 -0.02902 0.00000 0.03290
|
|
8 7PY -0.01431 0.00000 -0.00307 0.00000 -0.01394
|
|
9 7PZ 0.00000 -0.03365 0.00000 -0.01463 0.00000
|
|
10 8PX 0.25958 0.00000 0.20959 0.00000 -0.34015
|
|
11 8PY 0.20151 0.00000 0.35360 0.00000 0.39746
|
|
12 8PZ 0.00000 0.19913 0.00000 0.08423 0.00000
|
|
13 9PX -1.54150 0.00000 -0.86890 0.00000 2.32392
|
|
14 9PY -1.47340 0.00000 0.26728 0.00000 -0.62502
|
|
15 9PZ 0.00000 -1.25524 0.00000 -0.53453 0.00000
|
|
16 10PX -4.39570 0.00000 3.52848 0.00000 6.36607
|
|
17 10PY 1.03008 0.00000 -8.45980 0.00000 -7.23892
|
|
18 10PZ 0.00000 -2.34650 0.00000 -0.75387 0.00000
|
|
19 11PX -0.94444 0.00000 0.37020 0.00000 0.74984
|
|
20 11PY 0.23583 0.00000 -0.29755 0.00000 -0.61225
|
|
21 11PZ 0.00000 -0.10239 0.00000 -0.08953 0.00000
|
|
22 12D 0 -0.00285 0.00000 0.00887 0.00000 -0.03284
|
|
23 12D+1 0.00000 -0.03100 0.00000 -0.01315 0.00000
|
|
24 12D-1 0.00000 -0.01025 0.00000 -0.00186 0.00000
|
|
25 12D+2 0.01269 0.00000 -0.01363 0.00000 0.00768
|
|
26 12D-2 0.00056 0.00000 -0.01522 0.00000 -0.00183
|
|
27 13D 0 0.06542 0.00000 0.06639 0.00000 0.07946
|
|
28 13D+1 0.00000 0.06207 0.00000 -0.02880 0.00000
|
|
29 13D-1 0.00000 -0.04112 0.00000 0.09262 0.00000
|
|
30 13D+2 -0.07983 0.00000 0.13176 0.00000 0.09716
|
|
31 13D-2 0.02569 0.00000 0.06605 0.00000 -0.09118
|
|
32 14D 0 -0.67170 0.00000 -0.39623 0.00000 0.28072
|
|
33 14D+1 0.00000 -0.43658 0.00000 0.58849 0.00000
|
|
34 14D-1 0.00000 0.65516 0.00000 -1.16108 0.00000
|
|
35 14D+2 0.92562 0.00000 -0.81996 0.00000 -0.76717
|
|
36 14D-2 0.07187 0.00000 -0.28240 0.00000 1.64958
|
|
37 15D 0 -1.43894 0.00000 -0.90343 0.00000 0.79848
|
|
38 15D+1 0.00000 0.77952 0.00000 1.21997 0.00000
|
|
39 15D-1 0.00000 1.78698 0.00000 -1.74043 0.00000
|
|
40 15D+2 1.39745 0.00000 -3.26079 0.00000 -3.42778
|
|
41 15D-2 -0.97047 0.00000 0.93516 0.00000 2.82668
|
|
42 16F 0 0.00000 0.01692 0.00000 -0.00855 0.00000
|
|
43 16F+1 0.01506 0.00000 -0.01302 0.00000 0.00782
|
|
44 16F-1 0.01811 0.00000 -0.02279 0.00000 0.01861
|
|
45 16F+2 0.00000 0.00404 0.00000 -0.00386 0.00000
|
|
46 16F-2 0.00000 -0.00589 0.00000 0.01323 0.00000
|
|
47 16F+3 0.00966 0.00000 -0.00452 0.00000 0.01195
|
|
48 16F-3 -0.00879 0.00000 0.00248 0.00000 0.02428
|
|
49 17F 0 0.00000 -0.00127 0.00000 0.07980 0.00000
|
|
50 17F+1 -0.00961 0.00000 0.08507 0.00000 -0.14534
|
|
51 17F-1 -0.02857 0.00000 0.13180 0.00000 0.00276
|
|
52 17F+2 0.00000 0.05946 0.00000 -0.06834 0.00000
|
|
53 17F-2 0.00000 0.03806 0.00000 0.04789 0.00000
|
|
54 17F+3 -0.14128 0.00000 0.06653 0.00000 -0.06351
|
|
55 17F-3 0.14960 0.00000 0.09280 0.00000 -0.27516
|
|
56 18F 0 0.00000 1.54678 0.00000 0.43818 0.00000
|
|
57 18F+1 1.01566 0.00000 0.24589 0.00000 -0.75282
|
|
58 18F-1 0.74168 0.00000 0.23719 0.00000 1.68090
|
|
59 18F+2 0.00000 1.18208 0.00000 -1.47237 0.00000
|
|
60 18F-2 0.00000 0.18449 0.00000 1.95667 0.00000
|
|
61 18F+3 -0.97190 0.00000 0.04648 0.00000 0.96185
|
|
62 18F-3 1.22513 0.00000 2.31277 0.00000 -0.38338
|
|
63 19G 0 -0.00598 0.00000 -0.00352 0.00000 -0.00632
|
|
64 19G+1 0.00000 0.00724 0.00000 0.00748 0.00000
|
|
65 19G-1 0.00000 0.00578 0.00000 -0.00966 0.00000
|
|
66 19G+2 -0.00131 0.00000 0.00366 0.00000 -0.01042
|
|
67 19G-2 -0.00518 0.00000 -0.00719 0.00000 0.00210
|
|
68 19G+3 0.00000 0.00005 0.00000 -0.01358 0.00000
|
|
69 19G-3 0.00000 0.01443 0.00000 0.00888 0.00000
|
|
70 19G+4 -0.00309 0.00000 -0.01308 0.00000 0.00826
|
|
71 19G-4 -0.00302 0.00000 0.00588 0.00000 0.00875
|
|
72 20G 0 0.12949 0.00000 0.11610 0.00000 -0.02955
|
|
73 20G+1 0.00000 -0.06455 0.00000 -0.20049 0.00000
|
|
74 20G-1 0.00000 -0.18969 0.00000 0.26269 0.00000
|
|
75 20G+2 -0.04384 0.00000 0.06875 0.00000 0.21253
|
|
76 20G-2 0.04624 0.00000 0.04286 0.00000 -0.18477
|
|
77 20G+3 0.00000 -0.00387 0.00000 0.09741 0.00000
|
|
78 20G-3 0.00000 -0.25907 0.00000 -0.14762 0.00000
|
|
79 20G+4 0.19996 0.00000 0.26454 0.00000 0.11674
|
|
80 20G-4 -0.25252 0.00000 -0.17970 0.00000 0.08588
|
|
81 21H 0 0.00000 -0.02899 0.00000 -0.01315 0.00000
|
|
82 21H+1 -0.01345 0.00000 -0.00615 0.00000 0.01711
|
|
83 21H-1 -0.01303 0.00000 -0.00638 0.00000 -0.03319
|
|
84 21H+2 0.00000 -0.03049 0.00000 0.03526 0.00000
|
|
85 21H-2 0.00000 -0.00783 0.00000 -0.04213 0.00000
|
|
86 21H+3 0.01678 0.00000 0.00086 0.00000 -0.00576
|
|
87 21H-3 -0.02812 0.00000 -0.02298 0.00000 0.00392
|
|
88 21H+4 0.00000 -0.02344 0.00000 0.02858 0.00000
|
|
89 21H-4 0.00000 0.00296 0.00000 0.00952 0.00000
|
|
90 21H+5 -0.00263 0.00000 -0.00597 0.00000 -0.02629
|
|
91 21H-5 0.03498 0.00000 -0.02485 0.00000 -0.01107
|
|
92 2 O 1S -0.00872 0.00000 -0.00842 0.00000 -0.00340
|
|
93 2S 0.02045 0.00000 0.03381 0.00000 0.01529
|
|
94 3S 0.01511 0.00000 0.08016 0.00000 0.04098
|
|
95 4S 0.07686 0.00000 -0.00957 0.00000 -0.07631
|
|
96 5S -1.87085 0.00000 -4.95492 0.00000 -2.35353
|
|
97 6S -0.20376 0.00000 -4.60344 0.00000 -2.08272
|
|
98 7PX 0.05675 0.00000 -0.04748 0.00000 -0.03474
|
|
99 7PY -0.00318 0.00000 0.02361 0.00000 0.00660
|
|
100 7PZ 0.00000 -0.02096 0.00000 0.03777 0.00000
|
|
101 8PX 0.01884 0.00000 -0.02637 0.00000 -0.02717
|
|
102 8PY 0.06367 0.00000 0.13137 0.00000 0.05712
|
|
103 8PZ 0.00000 -0.04385 0.00000 0.03270 0.00000
|
|
104 9PX 0.42265 0.00000 -0.30144 0.00000 -0.21472
|
|
105 9PY -0.44306 0.00000 -0.99896 0.00000 -0.50421
|
|
106 9PZ 0.00000 -0.04604 0.00000 0.23664 0.00000
|
|
107 10PX -0.71969 0.00000 0.87052 0.00000 1.59675
|
|
108 10PY -0.60400 0.00000 -0.06053 0.00000 0.87374
|
|
109 10PZ 0.00000 3.48864 0.00000 -2.22500 0.00000
|
|
110 11PX 1.06401 0.00000 -0.48074 0.00000 -0.48317
|
|
111 11PY 0.05486 0.00000 -0.03341 0.00000 0.15799
|
|
112 11PZ 0.00000 0.56508 0.00000 -0.02891 0.00000
|
|
113 12D 0 -0.00593 0.00000 0.00316 0.00000 -0.00505
|
|
114 12D+1 0.00000 -0.00190 0.00000 -0.00539 0.00000
|
|
115 12D-1 0.00000 0.01315 0.00000 -0.00899 0.00000
|
|
116 12D+2 -0.00057 0.00000 -0.00666 0.00000 -0.00193
|
|
117 12D-2 -0.00573 0.00000 0.00383 0.00000 0.00783
|
|
118 13D 0 0.04111 0.00000 -0.02302 0.00000 0.01374
|
|
119 13D+1 0.00000 0.00287 0.00000 0.01974 0.00000
|
|
120 13D-1 0.00000 -0.07827 0.00000 0.05241 0.00000
|
|
121 13D+2 -0.00269 0.00000 0.02996 0.00000 0.01555
|
|
122 13D-2 0.04249 0.00000 -0.02550 0.00000 -0.04873
|
|
123 14D 0 -0.05920 0.00000 0.22647 0.00000 -0.02492
|
|
124 14D+1 0.00000 -0.02737 0.00000 -0.09515 0.00000
|
|
125 14D-1 0.00000 0.42018 0.00000 -0.25238 0.00000
|
|
126 14D+2 0.09325 0.00000 0.16965 0.00000 0.05407
|
|
127 14D-2 -0.07114 0.00000 0.13135 0.00000 0.18934
|
|
128 15D 0 0.80399 0.00000 -1.55991 0.00000 -0.06997
|
|
129 15D+1 0.00000 0.01310 0.00000 0.86997 0.00000
|
|
130 15D-1 0.00000 1.28449 0.00000 -0.60432 0.00000
|
|
131 15D+2 0.11331 0.00000 -0.63853 0.00000 -0.98164
|
|
132 15D-2 0.76771 0.00000 0.02510 0.00000 0.02214
|
|
133 16F 0 0.00000 0.00160 0.00000 0.00040 0.00000
|
|
134 16F+1 0.00015 0.00000 0.00174 0.00000 0.00027
|
|
135 16F-1 -0.00067 0.00000 -0.00369 0.00000 -0.00339
|
|
136 16F+2 0.00000 0.00133 0.00000 -0.00177 0.00000
|
|
137 16F-2 0.00000 -0.00307 0.00000 0.00115 0.00000
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|
138 16F+3 -0.00060 0.00000 0.00347 0.00000 -0.00037
|
|
139 16F-3 -0.00201 0.00000 -0.00436 0.00000 -0.00051
|
|
140 17F 0 0.00000 -0.01500 0.00000 0.00570 0.00000
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|
141 17F+1 0.00350 0.00000 -0.00818 0.00000 -0.00501
|
|
142 17F-1 0.00136 0.00000 0.04423 0.00000 0.01027
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|
143 17F+2 0.00000 -0.01827 0.00000 0.01188 0.00000
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|
144 17F-2 0.00000 0.00914 0.00000 -0.01911 0.00000
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|
145 17F+3 0.00336 0.00000 -0.01853 0.00000 -0.00364
|
|
146 17F-3 0.01194 0.00000 0.03614 0.00000 0.01430
|
|
147 18F 0 0.00000 -0.23723 0.00000 0.16553 0.00000
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|
148 18F+1 -0.02463 0.00000 0.00438 0.00000 -0.01767
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|
149 18F-1 0.07040 0.00000 -0.29469 0.00000 -0.06054
|
|
150 18F+2 0.00000 -0.32106 0.00000 0.15243 0.00000
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|
151 18F-2 0.00000 -0.04007 0.00000 0.16942 0.00000
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|
152 18F+3 -0.10563 0.00000 -0.08445 0.00000 -0.06819
|
|
153 18F-3 0.01380 0.00000 -0.15066 0.00000 -0.21838
|
|
154 19G 0 0.00246 0.00000 -0.00465 0.00000 0.00154
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|
155 19G+1 0.00000 0.00007 0.00000 0.00110 0.00000
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156 19G-1 0.00000 -0.00029 0.00000 0.00000 0.00000
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157 19G+2 0.00189 0.00000 -0.00607 0.00000 0.00192
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158 19G-2 0.00202 0.00000 0.00011 0.00000 -0.00140
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159 19G+3 0.00000 0.00119 0.00000 0.00574 0.00000
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160 19G-3 0.00000 -0.00062 0.00000 0.00089 0.00000
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161 19G+4 0.00036 0.00000 -0.00033 0.00000 -0.00415
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|
162 19G-4 0.00273 0.00000 0.00209 0.00000 -0.00315
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163 20G 0 -0.01845 0.00000 0.02675 0.00000 -0.00792
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164 20G+1 0.00000 -0.00003 0.00000 -0.00715 0.00000
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165 20G-1 0.00000 -0.02527 0.00000 0.01855 0.00000
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166 20G+2 -0.01643 0.00000 0.03424 0.00000 -0.00760
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167 20G-2 -0.00774 0.00000 -0.00361 0.00000 0.00299
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168 20G+3 0.00000 -0.00504 0.00000 -0.03331 0.00000
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169 20G-3 0.00000 -0.02224 0.00000 0.00596 0.00000
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170 20G+4 -0.00244 0.00000 0.00090 0.00000 0.03237
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171 20G-4 -0.01827 0.00000 -0.02423 0.00000 0.01346
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|
172 21H 0 0.00000 0.00140 0.00000 -0.00175 0.00000
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|
173 21H+1 -0.00069 0.00000 -0.00010 0.00000 0.00010
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174 21H-1 -0.00265 0.00000 0.00187 0.00000 -0.00010
|
|
175 21H+2 0.00000 0.00208 0.00000 -0.00182 0.00000
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176 21H-2 0.00000 -0.00006 0.00000 -0.00020 0.00000
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177 21H+3 -0.00144 0.00000 0.00011 0.00000 0.00009
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178 21H-3 -0.00068 0.00000 0.00222 0.00000 0.00031
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179 21H+4 0.00000 0.00244 0.00000 0.00051 0.00000
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180 21H-4 0.00000 -0.00054 0.00000 -0.00138 0.00000
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|
181 21H+5 0.00141 0.00000 0.00308 0.00000 -0.00184
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182 21H-5 0.00220 0.00000 0.00198 0.00000 0.00364
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183 3 H 1S -0.00486 0.00000 0.02639 0.00000 -0.00201
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|
184 2S 0.09656 0.00000 0.02315 0.00000 -0.23033
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185 3S -3.19005 0.00000 -1.94304 0.00000 5.76859
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|
186 4S -5.11221 0.00000 9.10366 0.00000 11.56921
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|
187 5S -0.64545 0.00000 -0.54472 0.00000 -0.21474
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|
188 6PX 0.00537 0.00000 -0.00201 0.00000 -0.00338
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|
189 6PY -0.00253 0.00000 0.00584 0.00000 -0.01403
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190 6PZ 0.00000 0.01109 0.00000 0.02228 0.00000
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191 7PX -0.05800 0.00000 0.01747 0.00000 -0.00157
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192 7PY -0.04537 0.00000 -0.03909 0.00000 0.09284
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193 7PZ 0.00000 -0.06062 0.00000 -0.16683 0.00000
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194 8PX -0.23358 0.00000 -0.48059 0.00000 1.64709
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195 8PY 0.99845 0.00000 0.68994 0.00000 -1.64250
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196 8PZ 0.00000 0.39618 0.00000 1.21482 0.00000
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197 9PX 0.18600 0.00000 2.77045 0.00000 2.22796
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198 9PY 2.49685 0.00000 -2.19700 0.00000 -2.62205
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199 9PZ 0.00000 0.59284 0.00000 2.78059 0.00000
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200 10D 0 -0.00216 0.00000 0.01938 0.00000 0.02379
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201 10D+1 0.00000 -0.01119 0.00000 -0.01170 0.00000
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202 10D-1 0.00000 -0.02117 0.00000 -0.00823 0.00000
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203 10D+2 -0.01376 0.00000 0.00106 0.00000 -0.01221
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204 10D-2 -0.01611 0.00000 -0.02281 0.00000 0.01560
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205 11D 0 0.04500 0.00000 -0.06005 0.00000 -0.18546
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206 11D+1 0.00000 0.05270 0.00000 0.08140 0.00000
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207 11D-1 0.00000 0.08440 0.00000 0.02087 0.00000
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208 11D+2 0.06608 0.00000 0.00322 0.00000 0.10940
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209 11D-2 0.13725 0.00000 0.13655 0.00000 -0.20618
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210 12D 0 0.02006 0.00000 0.21280 0.00000 -0.08873
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211 12D+1 0.00000 0.09915 0.00000 1.11005 0.00000
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212 12D-1 0.00000 -0.48331 0.00000 -1.15854 0.00000
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213 12D+2 1.13719 0.00000 0.22502 0.00000 -0.36996
|
|
214 12D-2 0.28114 0.00000 -0.34327 0.00000 -0.37488
|
|
215 13F 0 0.00000 -0.00117 0.00000 0.00328 0.00000
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216 13F+1 0.00591 0.00000 0.00598 0.00000 -0.00610
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217 13F-1 -0.00219 0.00000 -0.00504 0.00000 0.00418
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218 13F+2 0.00000 -0.00363 0.00000 0.00156 0.00000
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219 13F-2 0.00000 -0.00162 0.00000 0.00693 0.00000
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220 13F+3 -0.00859 0.00000 0.00082 0.00000 -0.00441
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221 13F-3 0.01005 0.00000 -0.00121 0.00000 -0.02106
|
|
222 14F 0 0.00000 -0.01090 0.00000 -0.15601 0.00000
|
|
223 14F+1 -0.03915 0.00000 -0.02218 0.00000 -0.03603
|
|
224 14F-1 -0.04741 0.00000 0.01984 0.00000 0.03793
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225 14F+2 0.00000 0.01815 0.00000 0.03711 0.00000
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226 14F-2 0.00000 -0.02170 0.00000 -0.20627 0.00000
|
|
227 14F+3 0.24947 0.00000 0.01396 0.00000 -0.02949
|
|
228 14F-3 -0.09395 0.00000 -0.01169 0.00000 0.02668
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229 15G 0 -0.00119 0.00000 -0.00168 0.00000 0.00071
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|
230 15G+1 0.00000 0.00020 0.00000 -0.00970 0.00000
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|
231 15G-1 0.00000 0.00123 0.00000 0.00712 0.00000
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232 15G+2 -0.00479 0.00000 0.00197 0.00000 0.00058
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233 15G-2 -0.00258 0.00000 -0.00026 0.00000 0.00222
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234 15G+3 0.00000 -0.00246 0.00000 -0.00484 0.00000
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|
235 15G-3 0.00000 -0.00131 0.00000 -0.00872 0.00000
|
|
236 15G+4 0.00844 0.00000 -0.00351 0.00000 -0.00249
|
|
237 15G-4 -0.01352 0.00000 -0.00303 0.00000 -0.00034
|
|
46 47 48 49 50
|
|
V V V V V
|
|
Eigenvalues -- 1.65947 1.76997 1.79234 1.85663 1.90712
|
|
1 1 C 1S 0.00000 -0.05794 0.06347 0.01488 -0.03428
|
|
2 2S 0.00000 0.08495 -0.15772 -0.04795 0.12456
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|
3 3S 0.00000 -0.19384 0.06044 -0.08583 0.20161
|
|
4 4S 0.00000 2.60917 -6.04881 -0.81060 2.29966
|
|
5 5S 0.00000 -4.44288 24.56803 8.13573 -16.80048
|
|
6 6S 0.00000 -3.32947 5.79742 -0.19150 -3.38886
|
|
7 7PX 0.00000 -0.05611 -0.06616 -0.06455 0.01354
|
|
8 7PY 0.00000 0.01243 0.01766 -0.00217 -0.04134
|
|
9 7PZ -0.00935 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.10756 0.38565 0.39007 -0.46568
|
|
11 8PY 0.00000 -0.76787 0.41673 0.08543 0.55334
|
|
12 8PZ 0.15041 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 -0.93856 -3.70981 -4.03842 6.04966
|
|
14 9PY 0.00000 2.30397 -1.13859 -0.80636 -6.25666
|
|
15 9PZ -1.08391 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 -3.38516 -4.06306 -7.29725 9.74124
|
|
17 10PY 0.00000 9.83370 -4.15895 3.51237 -9.52027
|
|
18 10PZ -0.79451 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.67190 0.07674 0.49213 0.25001
|
|
20 11PY 0.00000 0.01540 -0.14989 -0.19168 -0.13002
|
|
21 11PZ 0.32003 0.00000 0.00000 0.00000 0.00000
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|
22 12D 0 0.00000 -0.04325 0.00240 0.00637 0.00028
|
|
23 12D+1 -0.01750 0.00000 0.00000 0.00000 0.00000
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|
24 12D-1 -0.01941 0.00000 0.00000 0.00000 0.00000
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25 12D+2 0.00000 0.00130 0.00808 0.01129 0.00722
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26 12D-2 0.00000 0.00816 0.02162 0.01245 -0.01849
|
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27 13D 0 0.00000 0.08034 0.12536 -0.03018 -0.01203
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28 13D+1 0.04712 0.00000 0.00000 0.00000 0.00000
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29 13D-1 0.01687 0.00000 0.00000 0.00000 0.00000
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30 13D+2 0.00000 -0.10643 0.13618 -0.09238 -0.03782
|
|
31 13D-2 0.00000 -0.00266 0.05073 -0.15187 0.01201
|
|
32 14D 0 0.00000 0.01940 -3.21621 -0.67669 2.13515
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|
33 14D+1 -0.32523 0.00000 0.00000 0.00000 0.00000
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|
34 14D-1 0.63002 0.00000 0.00000 0.00000 0.00000
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|
35 14D+2 0.00000 1.80252 -2.48968 1.08943 -1.43575
|
|
36 14D-2 0.00000 0.28269 -2.33507 1.72819 3.54823
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|
37 15D 0 0.00000 1.26927 -2.34366 -0.11042 1.32788
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|
38 15D+1 0.02031 0.00000 0.00000 0.00000 0.00000
|
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39 15D-1 0.49203 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 1.98704 -3.75498 1.93787 -1.82491
|
|
41 15D-2 0.00000 -1.17479 -2.08330 0.85177 2.08654
|
|
42 16F 0 -0.03526 0.00000 0.00000 0.00000 0.00000
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|
43 16F+1 0.00000 0.00293 -0.03479 -0.02914 0.01011
|
|
44 16F-1 0.00000 0.01183 -0.01282 -0.00433 -0.02436
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45 16F+2 -0.03162 0.00000 0.00000 0.00000 0.00000
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46 16F-2 0.01032 0.00000 0.00000 0.00000 0.00000
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47 16F+3 0.00000 -0.00747 -0.00880 -0.03154 0.04032
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|
48 16F-3 0.00000 0.05509 -0.07842 -0.00851 0.04868
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49 17F 0 0.25296 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.01454 0.30337 0.27858 -0.31810
|
|
51 17F-1 0.00000 -0.24348 0.15268 0.03778 0.35089
|
|
52 17F+2 0.26133 0.00000 0.00000 0.00000 0.00000
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53 17F-2 -0.03749 0.00000 0.00000 0.00000 0.00000
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54 17F+3 0.00000 0.14007 0.18515 0.29979 -0.38559
|
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55 17F-3 0.00000 -0.43825 0.87399 0.21298 -0.54993
|
|
56 18F 0 -0.11123 0.00000 0.00000 0.00000 0.00000
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57 18F+1 0.00000 0.77098 0.31553 0.46192 -1.20692
|
|
58 18F-1 0.00000 -1.91631 0.37853 -0.06727 0.99635
|
|
59 18F+2 0.14986 0.00000 0.00000 0.00000 0.00000
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60 18F-2 0.31119 0.00000 0.00000 0.00000 0.00000
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61 18F+3 0.00000 1.53376 1.96521 0.70435 -0.35445
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62 18F-3 0.00000 0.30129 2.52978 0.79552 -0.09871
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63 19G 0 0.00000 -0.00466 0.01767 0.01043 -0.00684
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64 19G+1 -0.00082 0.00000 0.00000 0.00000 0.00000
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65 19G-1 -0.01127 0.00000 0.00000 0.00000 0.00000
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66 19G+2 0.00000 -0.00502 0.00866 0.00161 0.00934
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|
67 19G-2 0.00000 -0.00548 0.00686 0.00096 -0.00824
|
|
68 19G+3 0.00124 0.00000 0.00000 0.00000 0.00000
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69 19G-3 -0.00981 0.00000 0.00000 0.00000 0.00000
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70 19G+4 0.00000 -0.01132 0.02318 0.00624 0.02190
|
|
71 19G-4 0.00000 0.00746 -0.00492 -0.01502 0.03319
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|
72 20G 0 0.00000 -0.12981 0.27032 -0.00702 -0.15738
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73 20G+1 0.00843 0.00000 0.00000 0.00000 0.00000
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|
74 20G-1 -0.13198 0.00000 0.00000 0.00000 0.00000
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|
75 20G+2 0.00000 -0.25081 0.24466 -0.10356 0.06871
|
|
76 20G-2 0.00000 0.03532 0.20061 -0.16359 -0.26471
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|
77 20G+3 0.00532 0.00000 0.00000 0.00000 0.00000
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|
78 20G-3 -0.11335 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 -0.35584 -0.09676 0.09180 0.32443
|
|
80 20G-4 0.00000 -0.21684 -0.10512 -0.66381 0.02056
|
|
81 21H 0 -0.00923 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 -0.01019 -0.01175 -0.01278 0.02411
|
|
83 21H-1 0.00000 0.03943 -0.01898 -0.00239 -0.02351
|
|
84 21H+2 -0.01616 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00117 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 -0.01167 -0.02240 -0.01406 0.00636
|
|
87 21H-3 0.00000 0.02212 -0.05066 -0.00510 0.02298
|
|
88 21H+4 -0.01637 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 -0.00464 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 -0.01274 0.02894 -0.07068 -0.03029
|
|
91 21H-5 0.00000 0.03849 -0.05877 0.04110 0.00379
|
|
92 2 O 1S 0.00000 0.00982 -0.00484 -0.00656 0.00216
|
|
93 2S 0.00000 -0.04654 0.02066 0.00808 -0.01393
|
|
94 3S 0.00000 -0.11290 0.02992 -0.02813 -0.04669
|
|
95 4S 0.00000 -0.18171 0.78563 0.22008 0.30561
|
|
96 5S 0.00000 5.60618 -9.30199 -0.53442 -2.25733
|
|
97 6S 0.00000 7.59455 -10.20043 1.78111 -4.77887
|
|
98 7PX 0.00000 0.02741 0.07118 -0.10787 0.03769
|
|
99 7PY 0.00000 -0.02441 0.04510 0.00994 -0.00773
|
|
100 7PZ -0.15164 0.00000 0.00000 0.00000 0.00000
|
|
101 8PX 0.00000 -0.01989 0.00771 -0.09873 -0.01208
|
|
102 8PY 0.00000 -0.21631 0.32401 0.05974 0.03738
|
|
103 8PZ -0.07007 0.00000 0.00000 0.00000 0.00000
|
|
104 9PX 0.00000 0.30021 0.61013 -0.70035 0.43559
|
|
105 9PY 0.00000 1.54135 -1.74657 -0.03614 -0.32358
|
|
106 9PZ -1.13093 0.00000 0.00000 0.00000 0.00000
|
|
107 10PX 0.00000 1.72571 0.13945 5.62521 -1.08044
|
|
108 10PY 0.00000 1.84016 -5.37690 -0.87551 -2.00188
|
|
109 10PZ 3.16838 0.00000 0.00000 0.00000 0.00000
|
|
110 11PX 0.00000 -0.12928 0.08274 0.17507 -0.15680
|
|
111 11PY 0.00000 0.53844 -0.54981 0.37904 -0.93041
|
|
112 11PZ -0.71532 0.00000 0.00000 0.00000 0.00000
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|
113 12D 0 0.00000 0.00010 0.00437 0.00066 0.00095
|
|
114 12D+1 -0.00303 0.00000 0.00000 0.00000 0.00000
|
|
115 12D-1 0.00967 0.00000 0.00000 0.00000 0.00000
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|
116 12D+2 0.00000 -0.00280 0.00287 0.00253 -0.00228
|
|
117 12D-2 0.00000 0.00258 -0.00295 0.01415 0.00062
|
|
118 13D 0 0.00000 0.00940 -0.02939 -0.00073 -0.01415
|
|
119 13D+1 0.01470 0.00000 0.00000 0.00000 0.00000
|
|
120 13D-1 -0.04952 0.00000 0.00000 0.00000 0.00000
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|
121 13D+2 0.00000 0.03055 -0.02742 -0.01417 0.00029
|
|
122 13D-2 0.00000 -0.02985 -0.00016 -0.07697 -0.01156
|
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123 14D 0 0.00000 -0.33027 0.51569 0.03158 0.07150
|
|
124 14D+1 -0.05308 0.00000 0.00000 0.00000 0.00000
|
|
125 14D-1 0.28673 0.00000 0.00000 0.00000 0.00000
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|
126 14D+2 0.00000 -0.66003 0.75519 0.08706 0.07140
|
|
127 14D-2 0.00000 0.18104 -0.00980 0.61372 0.06241
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|
128 15D 0 0.00000 0.05044 -0.23164 0.25812 0.17519
|
|
129 15D+1 0.31990 0.00000 0.00000 0.00000 0.00000
|
|
130 15D-1 0.96955 0.00000 0.00000 0.00000 0.00000
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|
131 15D+2 0.00000 1.47578 0.24973 0.56497 0.81027
|
|
132 15D-2 0.00000 1.11963 0.45984 2.89804 -0.50134
|
|
133 16F 0 0.00630 0.00000 0.00000 0.00000 0.00000
|
|
134 16F+1 0.00000 0.00435 0.00023 0.00361 -0.00606
|
|
135 16F-1 0.00000 -0.00034 -0.00865 -0.00303 -0.00032
|
|
136 16F+2 0.00933 0.00000 0.00000 0.00000 0.00000
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|
137 16F-2 -0.00113 0.00000 0.00000 0.00000 0.00000
|
|
138 16F+3 0.00000 0.00187 0.00113 0.01896 -0.00172
|
|
139 16F-3 0.00000 0.01251 -0.00412 -0.00080 -0.00504
|
|
140 17F 0 -0.03062 0.00000 0.00000 0.00000 0.00000
|
|
141 17F+1 0.00000 -0.01803 -0.00164 -0.02051 0.02228
|
|
142 17F-1 0.00000 -0.03465 0.08735 0.01401 -0.00077
|
|
143 17F+2 -0.04133 0.00000 0.00000 0.00000 0.00000
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|
144 17F-2 -0.00007 0.00000 0.00000 0.00000 0.00000
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|
145 17F+3 0.00000 -0.01107 -0.00316 -0.09649 0.00305
|
|
146 17F-3 0.00000 -0.11278 0.07419 0.00178 0.01503
|
|
147 18F 0 -0.20145 0.00000 0.00000 0.00000 0.00000
|
|
148 18F+1 0.00000 0.01195 0.01448 -0.18989 -0.10013
|
|
149 18F-1 0.00000 -0.06952 -0.03757 0.00948 0.05128
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|
150 18F+2 -0.25073 0.00000 0.00000 0.00000 0.00000
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151 18F-2 0.01268 0.00000 0.00000 0.00000 0.00000
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|
152 18F+3 0.00000 -0.26794 -0.02373 -0.69069 0.06658
|
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153 18F-3 0.00000 0.27563 0.01318 0.13646 0.04749
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154 19G 0 0.00000 0.00328 -0.00422 -0.00034 -0.00119
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155 19G+1 0.00068 0.00000 0.00000 0.00000 0.00000
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156 19G-1 0.00662 0.00000 0.00000 0.00000 0.00000
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157 19G+2 0.00000 0.00545 -0.00639 -0.00003 0.00022
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158 19G-2 0.00000 -0.00038 -0.00216 0.00351 -0.00123
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159 19G+3 0.00161 0.00000 0.00000 0.00000 0.00000
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160 19G-3 0.00632 0.00000 0.00000 0.00000 0.00000
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161 19G+4 0.00000 0.01051 -0.01036 0.00194 0.00262
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162 19G-4 0.00000 0.00219 0.00090 0.01101 -0.00500
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163 20G 0 0.00000 -0.00492 0.00450 -0.00304 0.00327
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164 20G+1 -0.00351 0.00000 0.00000 0.00000 0.00000
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165 20G-1 -0.06945 0.00000 0.00000 0.00000 0.00000
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166 20G+2 0.00000 -0.01040 0.00786 -0.00643 -0.00414
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167 20G-2 0.00000 -0.00409 0.01020 -0.04841 0.00872
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168 20G+3 -0.00825 0.00000 0.00000 0.00000 0.00000
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169 20G-3 -0.06375 0.00000 0.00000 0.00000 0.00000
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170 20G+4 0.00000 -0.03031 0.02423 -0.01698 -0.01295
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171 20G-4 0.00000 -0.03340 -0.00842 -0.14194 0.04112
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172 21H 0 0.00473 0.00000 0.00000 0.00000 0.00000
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173 21H+1 0.00000 -0.00018 0.00014 0.00095 -0.00073
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174 21H-1 0.00000 -0.00066 0.00060 -0.00161 -0.00171
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175 21H+2 0.00655 0.00000 0.00000 0.00000 0.00000
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176 21H-2 -0.00004 0.00000 0.00000 0.00000 0.00000
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177 21H+3 0.00000 -0.00018 0.00039 0.00378 -0.00204
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178 21H-3 0.00000 -0.00024 -0.00053 -0.00079 -0.00067
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179 21H+4 0.00578 0.00000 0.00000 0.00000 0.00000
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180 21H-4 -0.00001 0.00000 0.00000 0.00000 0.00000
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181 21H+5 0.00000 0.00242 0.00029 0.01119 -0.00559
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182 21H-5 0.00000 0.00124 -0.00256 0.00091 0.00381
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183 3 H 1S 0.00000 -0.00875 0.00575 -0.02313 0.03946
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184 2S 0.00000 0.06637 0.39470 0.24798 -0.81640
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185 3S 0.00000 -4.08012 -8.46994 -3.69115 10.87579
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186 4S 0.00000 -1.86102 -6.57008 -6.69887 18.52168
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187 5S 0.00000 0.60690 -0.10047 0.69880 -0.38378
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188 6PX 0.00000 0.00943 -0.01281 -0.00689 0.00646
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189 6PY 0.00000 -0.00505 -0.01126 -0.00717 -0.00488
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190 6PZ -0.00326 0.00000 0.00000 0.00000 0.00000
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191 7PX 0.00000 -0.02698 0.14527 0.04964 -0.18010
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192 7PY 0.00000 0.04075 0.04923 -0.02841 0.08980
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193 7PZ 0.01255 0.00000 0.00000 0.00000 0.00000
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194 8PX 0.00000 -0.58548 -3.33214 -0.72654 3.93326
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195 8PY 0.00000 0.29332 1.25848 0.90576 -2.26425
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196 8PZ -0.07566 0.00000 0.00000 0.00000 0.00000
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197 9PX 0.00000 -1.04032 -3.93976 -1.41059 7.72019
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198 9PY 0.00000 -1.21346 -0.44451 3.37418 -4.50215
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199 9PZ 0.08031 0.00000 0.00000 0.00000 0.00000
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200 10D 0 0.00000 -0.00358 -0.03462 -0.03938 -0.02313
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201 10D+1 0.01622 0.00000 0.00000 0.00000 0.00000
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202 10D-1 0.01230 0.00000 0.00000 0.00000 0.00000
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203 10D+2 0.00000 -0.00919 0.00499 -0.02125 -0.00862
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204 10D-2 0.00000 -0.01271 -0.01487 0.00118 0.05519
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205 11D 0 0.00000 0.03296 0.28834 0.20693 -0.01480
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206 11D+1 -0.07839 0.00000 0.00000 0.00000 0.00000
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207 11D-1 -0.05299 0.00000 0.00000 0.00000 0.00000
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208 11D+2 0.00000 0.05313 -0.10894 0.12444 0.14392
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209 11D-2 0.00000 0.10339 0.25377 0.05694 -0.46092
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210 12D 0 0.00000 -0.11115 -0.08315 -0.42513 -2.14627
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211 12D+1 0.28170 0.00000 0.00000 0.00000 0.00000
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212 12D-1 0.16734 0.00000 0.00000 0.00000 0.00000
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213 12D+2 0.00000 -0.65002 -1.57655 0.55138 1.58602
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214 12D-2 0.00000 -0.39126 0.36342 1.20929 -1.05328
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215 13F 0 0.00304 0.00000 0.00000 0.00000 0.00000
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216 13F+1 0.00000 0.00146 0.01534 0.00708 -0.00439
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217 13F-1 0.00000 -0.00433 -0.01489 0.00196 0.00253
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218 13F+2 0.00278 0.00000 0.00000 0.00000 0.00000
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219 13F-2 0.00166 0.00000 0.00000 0.00000 0.00000
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220 13F+3 0.00000 0.01041 0.01190 -0.00814 -0.00838
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221 13F-3 0.00000 -0.00379 0.01469 0.00547 -0.01836
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222 14F 0 -0.01333 0.00000 0.00000 0.00000 0.00000
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223 14F+1 0.00000 -0.01340 0.04144 -0.03092 -0.21306
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224 14F-1 0.00000 0.03098 0.05087 -0.07604 0.10484
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225 14F+2 -0.01087 0.00000 0.00000 0.00000 0.00000
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226 14F-2 -0.00955 0.00000 0.00000 0.00000 0.00000
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227 14F+3 0.00000 -0.08256 -0.17302 0.26091 0.12226
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228 14F-3 0.00000 0.03126 0.12261 0.02024 -0.20939
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229 15G 0 0.00000 -0.00034 -0.00034 -0.00106 0.00983
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230 15G+1 -0.00078 0.00000 0.00000 0.00000 0.00000
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231 15G-1 -0.00031 0.00000 0.00000 0.00000 0.00000
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232 15G+2 0.00000 0.00197 0.00511 -0.00265 -0.00861
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233 15G-2 0.00000 -0.00003 0.00083 -0.00266 0.01048
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234 15G+3 0.00209 0.00000 0.00000 0.00000 0.00000
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235 15G-3 -0.00175 0.00000 0.00000 0.00000 0.00000
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236 15G+4 0.00000 -0.00439 -0.00154 0.01185 0.00206
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237 15G-4 0.00000 0.00267 0.01014 -0.00631 -0.01591
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|
51 52 53 54 55
|
|
V V V V V
|
|
Eigenvalues -- 1.92265 1.96676 2.01099 2.01645 2.04663
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|
1 1 C 1S 0.00000 0.01911 0.00000 -0.00493 0.00000
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2 2S 0.00000 0.03536 0.00000 -0.12362 0.00000
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3 3S 0.00000 0.31788 0.00000 -0.59973 0.00000
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4 4S 0.00000 -0.28302 0.00000 -0.49596 0.00000
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5 5S 0.00000 -15.14337 0.00000 23.67826 0.00000
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6 6S 0.00000 -5.76903 0.00000 7.34475 0.00000
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7 7PX 0.00000 0.00452 0.00000 -0.00701 0.00000
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8 7PY 0.00000 0.08884 0.00000 -0.03063 0.00000
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9 7PZ -0.02748 0.00000 -0.09447 0.00000 -0.03373
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10 8PX 0.00000 0.57159 0.00000 0.46234 0.00000
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11 8PY 0.00000 -1.09834 0.00000 -0.39167 0.00000
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12 8PZ 0.16045 0.00000 -0.00632 0.00000 0.14347
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13 9PX 0.00000 -5.14882 0.00000 -5.50704 0.00000
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14 9PY 0.00000 15.66000 0.00000 0.49710 0.00000
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15 9PZ -1.27188 0.00000 -2.33596 0.00000 -1.77231
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16 10PX 0.00000 -5.38477 0.00000 -6.68059 0.00000
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17 10PY 0.00000 19.45223 0.00000 0.78855 0.00000
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18 10PZ -1.32210 0.00000 -4.71335 0.00000 -1.96327
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19 11PX 0.00000 0.18828 0.00000 -0.97161 0.00000
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20 11PY 0.00000 0.07867 0.00000 0.29231 0.00000
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21 11PZ -0.10637 0.00000 0.52256 0.00000 0.00280
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22 12D 0 0.00000 0.01258 0.00000 0.01499 0.00000
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23 12D+1 -0.00675 0.00000 0.01716 0.00000 0.01139
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24 12D-1 -0.00214 0.00000 0.05825 0.00000 0.01346
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25 12D+2 0.00000 -0.02933 0.00000 0.00276 0.00000
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26 12D-2 0.00000 0.01338 0.00000 -0.00081 0.00000
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27 13D 0 0.00000 -0.03332 0.00000 -0.08325 0.00000
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28 13D+1 -0.04824 0.00000 -0.05122 0.00000 -0.07909
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29 13D-1 0.05761 0.00000 -0.26838 0.00000 -0.02444
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30 13D+2 0.00000 0.04331 0.00000 -0.14133 0.00000
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31 13D-2 0.00000 0.00113 0.00000 -0.01292 0.00000
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32 14D 0 0.00000 1.36369 0.00000 -2.16172 0.00000
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33 14D+1 1.02292 0.00000 0.22598 0.00000 1.17014
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34 14D-1 -1.08251 0.00000 4.25786 0.00000 0.54800
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35 14D+2 0.00000 6.66016 0.00000 1.76167 0.00000
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36 14D-2 0.00000 -3.68531 0.00000 -3.87654 0.00000
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37 15D 0 0.00000 0.81834 0.00000 -1.54631 0.00000
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38 15D+1 0.66102 0.00000 -0.23882 0.00000 1.00051
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39 15D-1 -0.59500 0.00000 2.03876 0.00000 0.14295
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40 15D+2 0.00000 3.56631 0.00000 1.08521 0.00000
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41 15D-2 0.00000 -2.23570 0.00000 -1.96132 0.00000
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42 16F 0 -0.02925 0.00000 -0.02356 0.00000 -0.03691
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43 16F+1 0.00000 -0.03263 0.00000 -0.02342 0.00000
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44 16F-1 0.00000 0.04647 0.00000 0.02040 0.00000
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45 16F+2 0.04434 0.00000 -0.03378 0.00000 -0.01223
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46 16F-2 -0.03030 0.00000 0.01915 0.00000 -0.05596
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47 16F+3 0.00000 0.01793 0.00000 0.04221 0.00000
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48 16F-3 0.00000 0.00044 0.00000 -0.01386 0.00000
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49 17F 0 0.20880 0.00000 0.28231 0.00000 0.31707
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50 17F+1 0.00000 0.37790 0.00000 0.32696 0.00000
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51 17F-1 0.00000 -0.81027 0.00000 -0.16170 0.00000
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52 17F+2 -0.27928 0.00000 0.42894 0.00000 0.10937
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53 17F-2 0.25885 0.00000 -0.12027 0.00000 0.34250
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54 17F+3 0.00000 -0.09839 0.00000 -0.32227 0.00000
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55 17F-3 0.00000 -0.19373 0.00000 0.52033 0.00000
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56 18F 0 0.48164 0.00000 1.70661 0.00000 0.43663
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57 18F+1 0.00000 0.37916 0.00000 0.59460 0.00000
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58 18F-1 0.00000 -1.35836 0.00000 -0.45418 0.00000
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59 18F+2 0.69461 0.00000 2.21867 0.00000 -0.54045
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60 18F-2 0.69265 0.00000 0.55460 0.00000 -0.51993
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61 18F+3 0.00000 0.47058 0.00000 -0.73892 0.00000
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62 18F-3 0.00000 0.04659 0.00000 0.98761 0.00000
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63 19G 0 0.00000 -0.01424 0.00000 0.01633 0.00000
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64 19G+1 0.00187 0.00000 0.00771 0.00000 -0.00050
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65 19G-1 0.00083 0.00000 -0.02541 0.00000 -0.01217
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66 19G+2 0.00000 -0.04706 0.00000 0.00399 0.00000
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67 19G-2 0.00000 0.01822 0.00000 0.02109 0.00000
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68 19G+3 0.01265 0.00000 0.00415 0.00000 -0.00824
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69 19G-3 0.00324 0.00000 -0.00834 0.00000 -0.00782
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70 19G+4 0.00000 -0.05520 0.00000 -0.00633 0.00000
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71 19G-4 0.00000 -0.00929 0.00000 0.00081 0.00000
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72 20G 0 0.00000 -0.00505 0.00000 0.06341 0.00000
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73 20G+1 -0.20230 0.00000 -0.01057 0.00000 -0.12997
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74 20G-1 0.17856 0.00000 -0.36440 0.00000 0.00415
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75 20G+2 0.00000 -0.27258 0.00000 -0.20188 0.00000
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76 20G-2 0.00000 0.19574 0.00000 0.14221 0.00000
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77 20G+3 -0.17961 0.00000 -0.02888 0.00000 0.04430
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78 20G-3 -0.16026 0.00000 -0.35348 0.00000 -0.21842
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79 20G+4 0.00000 -0.52805 0.00000 -0.11117 0.00000
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80 20G-4 0.00000 -0.16902 0.00000 -0.22972 0.00000
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81 21H 0 -0.01207 0.00000 -0.04611 0.00000 -0.01771
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82 21H+1 0.00000 -0.01369 0.00000 -0.01376 0.00000
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83 21H-1 0.00000 0.03857 0.00000 0.01633 0.00000
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|
84 21H+2 0.00366 0.00000 -0.06778 0.00000 -0.00446
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|
85 21H-2 -0.01351 0.00000 0.00172 0.00000 -0.00692
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86 21H+3 0.00000 -0.00161 0.00000 0.00936 0.00000
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87 21H-3 0.00000 0.01084 0.00000 -0.01040 0.00000
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88 21H+4 0.02739 0.00000 -0.05716 0.00000 -0.01350
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89 21H-4 0.01696 0.00000 0.00061 0.00000 0.01249
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90 21H+5 0.00000 0.04583 0.00000 0.03881 0.00000
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91 21H-5 0.00000 0.06101 0.00000 0.03749 0.00000
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92 2 O 1S 0.00000 -0.05120 0.00000 0.01691 0.00000
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93 2S 0.00000 0.12609 0.00000 -0.06789 0.00000
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94 3S 0.00000 0.17263 0.00000 -0.16648 0.00000
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95 4S 0.00000 -1.84490 0.00000 0.67923 0.00000
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96 5S 0.00000 12.54641 0.00000 -1.26952 0.00000
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97 6S 0.00000 29.04666 0.00000 -7.98054 0.00000
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98 7PX 0.00000 0.01709 0.00000 0.01272 0.00000
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99 7PY 0.00000 -0.02712 0.00000 0.03058 0.00000
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100 7PZ 0.03645 0.00000 0.00312 0.00000 -0.01790
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101 8PX 0.00000 -0.00737 0.00000 -0.00714 0.00000
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102 8PY 0.00000 -0.30957 0.00000 -0.00567 0.00000
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103 8PZ 0.01881 0.00000 -0.05122 0.00000 -0.00299
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104 9PX 0.00000 0.22986 0.00000 0.22158 0.00000
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105 9PY 0.00000 1.55321 0.00000 0.81922 0.00000
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106 9PZ 0.27983 0.00000 0.03140 0.00000 -0.20976
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107 10PX 0.00000 -1.04299 0.00000 -2.03543 0.00000
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108 10PY 0.00000 18.01172 0.00000 -5.69912 0.00000
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109 10PZ -0.21027 0.00000 7.18153 0.00000 1.48761
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110 11PX 0.00000 -0.23533 0.00000 0.23185 0.00000
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111 11PY 0.00000 3.91732 0.00000 -0.95856 0.00000
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112 11PZ 0.12723 0.00000 0.69881 0.00000 0.24109
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113 12D 0 0.00000 -0.00501 0.00000 0.00496 0.00000
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114 12D+1 -0.00568 0.00000 -0.00102 0.00000 0.00525
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115 12D-1 -0.00112 0.00000 0.00993 0.00000 -0.00016
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116 12D+2 0.00000 -0.01630 0.00000 0.00580 0.00000
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117 12D-2 0.00000 0.00026 0.00000 0.00281 0.00000
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118 13D 0 0.00000 0.06489 0.00000 -0.03064 0.00000
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|
119 13D+1 0.02198 0.00000 0.00841 0.00000 -0.02841
|
|
120 13D-1 0.00080 0.00000 -0.10507 0.00000 -0.00998
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|
121 13D+2 0.00000 0.14282 0.00000 -0.04108 0.00000
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122 13D-2 0.00000 0.00535 0.00000 0.00704 0.00000
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123 14D 0 0.00000 -0.66051 0.00000 0.06015 0.00000
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124 14D+1 -0.10800 0.00000 -0.02861 0.00000 0.10811
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125 14D-1 -0.05519 0.00000 0.59580 0.00000 0.08804
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126 14D+2 0.00000 -1.30699 0.00000 0.06383 0.00000
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127 14D-2 0.00000 -0.02923 0.00000 -0.01089 0.00000
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128 15D 0 0.00000 -2.75715 0.00000 0.86799 0.00000
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129 15D+1 0.11220 0.00000 0.29737 0.00000 -0.71473
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130 15D-1 -0.11324 0.00000 4.35474 0.00000 1.12770
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131 15D+2 0.00000 -4.29498 0.00000 1.75874 0.00000
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132 15D-2 0.00000 -0.76993 0.00000 -1.39650 0.00000
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133 16F 0 -0.00727 0.00000 0.01223 0.00000 0.00180
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134 16F+1 0.00000 -0.00101 0.00000 -0.00220 0.00000
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135 16F-1 0.00000 0.01178 0.00000 -0.00240 0.00000
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136 16F+2 -0.00040 0.00000 0.01161 0.00000 0.00920
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137 16F-2 -0.00213 0.00000 0.00228 0.00000 0.00244
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138 16F+3 0.00000 -0.00184 0.00000 -0.00628 0.00000
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139 16F-3 0.00000 0.01331 0.00000 -0.00838 0.00000
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140 17F 0 0.03157 0.00000 -0.05516 0.00000 -0.00573
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141 17F+1 0.00000 0.00299 0.00000 0.00819 0.00000
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142 17F-1 0.00000 -0.07900 0.00000 0.00099 0.00000
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143 17F+2 0.00518 0.00000 -0.05281 0.00000 -0.03846
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144 17F-2 0.00546 0.00000 -0.01231 0.00000 -0.00160
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145 17F+3 0.00000 0.00466 0.00000 0.01798 0.00000
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146 17F-3 0.00000 -0.10058 0.00000 0.02166 0.00000
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147 18F 0 -0.04134 0.00000 -0.60598 0.00000 -0.20785
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148 18F+1 0.00000 0.05196 0.00000 0.05195 0.00000
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149 18F-1 0.00000 -0.49455 0.00000 0.21904 0.00000
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150 18F+2 0.08764 0.00000 -0.87096 0.00000 -0.15524
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151 18F-2 -0.14590 0.00000 0.03333 0.00000 0.03527
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152 18F+3 0.00000 0.18813 0.00000 0.24089 0.00000
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153 18F-3 0.00000 -0.75190 0.00000 0.18410 0.00000
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154 19G 0 0.00000 0.00082 0.00000 0.00285 0.00000
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155 19G+1 -0.00109 0.00000 0.00000 0.00000 -0.00175
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156 19G-1 -0.00309 0.00000 0.00998 0.00000 0.00615
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157 19G+2 0.00000 0.00096 0.00000 0.00343 0.00000
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158 19G-2 0.00000 -0.00265 0.00000 -0.00253 0.00000
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159 19G+3 -0.00283 0.00000 -0.00041 0.00000 -0.00128
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160 19G-3 -0.00042 0.00000 0.01032 0.00000 0.00453
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161 19G+4 0.00000 0.00028 0.00000 0.00454 0.00000
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162 19G-4 0.00000 -0.00301 0.00000 -0.00655 0.00000
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163 20G 0 0.00000 0.02845 0.00000 -0.02390 0.00000
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164 20G+1 0.00938 0.00000 0.00153 0.00000 0.00729
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165 20G-1 0.02697 0.00000 -0.13298 0.00000 -0.05763
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166 20G+2 0.00000 0.04515 0.00000 -0.03119 0.00000
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167 20G-2 0.00000 0.02159 0.00000 0.02539 0.00000
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168 20G+3 0.02443 0.00000 0.00620 0.00000 0.00144
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169 20G-3 0.01184 0.00000 -0.12552 0.00000 -0.04897
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170 20G+4 0.00000 0.07046 0.00000 -0.04250 0.00000
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171 20G-4 0.00000 0.03380 0.00000 0.06301 0.00000
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172 21H 0 -0.00092 0.00000 0.00592 0.00000 0.00269
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173 21H+1 0.00000 -0.00037 0.00000 -0.00064 0.00000
|
|
174 21H-1 0.00000 0.00557 0.00000 -0.00298 0.00000
|
|
175 21H+2 -0.00117 0.00000 0.00842 0.00000 0.00388
|
|
176 21H-2 0.00067 0.00000 0.00110 0.00000 -0.00094
|
|
177 21H+3 0.00000 -0.00128 0.00000 -0.00223 0.00000
|
|
178 21H-3 0.00000 0.00576 0.00000 -0.00288 0.00000
|
|
179 21H+4 -0.00131 0.00000 0.00810 0.00000 0.00430
|
|
180 21H-4 0.00101 0.00000 0.00201 0.00000 -0.00344
|
|
181 21H+5 0.00000 -0.00348 0.00000 -0.00566 0.00000
|
|
182 21H-5 0.00000 0.00719 0.00000 -0.00468 0.00000
|
|
183 3 H 1S 0.00000 -0.01390 0.00000 -0.03555 0.00000
|
|
184 2S 0.00000 0.64435 0.00000 0.83546 0.00000
|
|
185 3S 0.00000 -9.32815 0.00000 -9.61534 0.00000
|
|
186 4S 0.00000 -11.98047 0.00000 -14.51132 0.00000
|
|
187 5S 0.00000 1.15911 0.00000 -0.92832 0.00000
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|
188 6PX 0.00000 -0.01412 0.00000 0.00097 0.00000
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|
189 6PY 0.00000 -0.01322 0.00000 0.00002 0.00000
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|
190 6PZ -0.01507 0.00000 0.02683 0.00000 -0.01334
|
|
191 7PX 0.00000 0.16824 0.00000 0.10148 0.00000
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|
192 7PY 0.00000 -0.01854 0.00000 -0.12284 0.00000
|
|
193 7PZ 0.00877 0.00000 -0.11320 0.00000 0.02469
|
|
194 8PX 0.00000 -3.71139 0.00000 -2.79892 0.00000
|
|
195 8PY 0.00000 2.00954 0.00000 2.37212 0.00000
|
|
196 8PZ 0.24151 0.00000 0.63536 0.00000 0.00808
|
|
197 9PX 0.00000 -4.75871 0.00000 -5.33348 0.00000
|
|
198 9PY 0.00000 2.93889 0.00000 6.14062 0.00000
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|
199 9PZ 2.56437 0.00000 -0.20002 0.00000 2.17739
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|
200 10D 0 0.00000 -0.03185 0.00000 -0.01026 0.00000
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201 10D+1 0.04634 0.00000 0.01777 0.00000 -0.00398
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202 10D-1 0.02802 0.00000 0.01103 0.00000 -0.05788
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|
203 10D+2 0.00000 0.01283 0.00000 0.03367 0.00000
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204 10D-2 0.00000 -0.02971 0.00000 -0.01026 0.00000
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|
205 11D 0 0.00000 0.26865 0.00000 0.14270 0.00000
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206 11D+1 -0.20028 0.00000 -0.08776 0.00000 0.02848
|
|
207 11D-1 -0.14787 0.00000 -0.05951 0.00000 0.27369
|
|
208 11D+2 0.00000 -0.13415 0.00000 -0.20893 0.00000
|
|
209 11D-2 0.00000 0.33337 0.00000 0.20466 0.00000
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|
210 12D 0 0.00000 0.64903 0.00000 1.25810 0.00000
|
|
211 12D+1 2.44309 0.00000 0.27972 0.00000 0.88713
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|
212 12D-1 -0.28152 0.00000 0.39352 0.00000 -2.00391
|
|
213 12D+2 0.00000 -0.52874 0.00000 0.90335 0.00000
|
|
214 12D-2 0.00000 1.69952 0.00000 2.65713 0.00000
|
|
215 13F 0 0.00907 0.00000 -0.00713 0.00000 0.00802
|
|
216 13F+1 0.00000 0.00987 0.00000 0.00580 0.00000
|
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217 13F-1 0.00000 -0.00563 0.00000 -0.00120 0.00000
|
|
218 13F+2 -0.01141 0.00000 -0.00396 0.00000 0.00021
|
|
219 13F-2 0.00948 0.00000 -0.00559 0.00000 0.01019
|
|
220 13F+3 0.00000 -0.00265 0.00000 -0.00557 0.00000
|
|
221 13F-3 0.00000 0.00921 0.00000 0.00667 0.00000
|
|
222 14F 0 -0.21905 0.00000 0.07379 0.00000 -0.17048
|
|
223 14F+1 0.00000 0.08658 0.00000 0.10247 0.00000
|
|
224 14F-1 0.00000 -0.08121 0.00000 -0.14788 0.00000
|
|
225 14F+2 0.17905 0.00000 -0.00033 0.00000 0.03035
|
|
226 14F-2 -0.24066 0.00000 0.06077 0.00000 -0.22012
|
|
227 14F+3 0.00000 0.11508 0.00000 0.27968 0.00000
|
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228 14F-3 0.00000 0.20825 0.00000 0.18978 0.00000
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229 15G 0 0.00000 -0.00333 0.00000 -0.00593 0.00000
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230 15G+1 -0.01733 0.00000 0.00499 0.00000 -0.01273
|
|
231 15G-1 0.00951 0.00000 -0.00207 0.00000 0.01112
|
|
232 15G+2 0.00000 0.00016 0.00000 -0.00361 0.00000
|
|
233 15G-2 0.00000 -0.00604 0.00000 -0.01206 0.00000
|
|
234 15G+3 0.00147 0.00000 -0.00097 0.00000 -0.00805
|
|
235 15G-3 -0.01863 0.00000 0.00384 0.00000 -0.01290
|
|
236 15G+4 0.00000 0.01121 0.00000 0.02426 0.00000
|
|
237 15G-4 0.00000 0.00371 0.00000 -0.00281 0.00000
|
|
56 57 58 59 60
|
|
V V V V V
|
|
Eigenvalues -- 2.10974 2.17086 2.33687 2.43294 2.54999
|
|
1 1 C 1S -0.01100 0.02238 0.02182 0.00000 0.01303
|
|
2 2S -0.02428 0.00256 -0.02549 0.00000 -0.00086
|
|
3 3S -0.17592 0.34256 0.31570 0.00000 0.21785
|
|
4 4S -0.32233 -3.37498 -4.61466 0.00000 -1.82523
|
|
5 5S 4.95122 0.69059 7.41451 0.00000 2.39718
|
|
6 6S 3.46830 -0.43908 0.35429 0.00000 0.06158
|
|
7 7PX 0.08014 -0.08016 -0.03440 0.00000 -0.03101
|
|
8 7PY -0.10744 -0.11223 -0.04924 0.00000 -0.01545
|
|
9 7PZ 0.00000 0.00000 0.00000 0.06241 0.00000
|
|
10 8PX 0.03206 0.15828 -0.01069 0.00000 -0.23212
|
|
11 8PY -0.12745 0.08226 -0.05515 0.00000 -0.04009
|
|
12 8PZ 0.00000 0.00000 0.00000 0.26498 0.00000
|
|
13 9PX -1.61179 -3.15230 1.42284 0.00000 1.51802
|
|
14 9PY 3.65158 1.50332 -0.39184 0.00000 -0.42422
|
|
15 9PZ 0.00000 0.00000 0.00000 0.03430 0.00000
|
|
16 10PX 2.10871 -3.17544 0.49238 0.00000 -0.83475
|
|
17 10PY -2.78567 -3.24911 0.14508 0.00000 1.57237
|
|
18 10PZ 0.00000 0.00000 0.00000 0.42178 0.00000
|
|
19 11PX -0.87983 0.15920 0.45519 0.00000 0.29179
|
|
20 11PY 1.02092 0.54148 0.26460 0.00000 0.09614
|
|
21 11PZ 0.00000 0.00000 0.00000 -0.20006 0.00000
|
|
22 12D 0 0.00752 -0.02795 -0.02158 0.00000 -0.01340
|
|
23 12D+1 0.00000 0.00000 0.00000 -0.02535 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.02542 0.00000
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|
25 12D+2 -0.04824 -0.02084 -0.00434 0.00000 -0.00202
|
|
26 12D-2 0.01919 0.03015 -0.04483 0.00000 -0.01526
|
|
27 13D 0 -0.01666 0.17584 0.18871 0.00000 0.09150
|
|
28 13D+1 0.00000 0.00000 0.00000 0.13415 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 -0.11696 0.00000
|
|
30 13D+2 0.31531 0.12303 0.10330 0.00000 0.06175
|
|
31 13D-2 -0.09168 -0.16126 0.28847 0.00000 0.11092
|
|
32 14D 0 -0.51391 -1.34913 -1.98748 0.00000 -0.59974
|
|
33 14D+1 0.00000 0.00000 0.00000 -1.63755 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 2.13199 0.00000
|
|
35 14D+2 -1.44887 0.65514 -1.18398 0.00000 -0.79421
|
|
36 14D-2 -1.79585 2.06196 -4.51407 0.00000 -1.22652
|
|
37 15D 0 -0.52820 -0.42324 -0.83992 0.00000 -0.36412
|
|
38 15D+1 0.00000 0.00000 0.00000 -0.35739 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.92031 0.00000
|
|
40 15D+2 -1.54600 0.15992 -0.47866 0.00000 0.17761
|
|
41 15D-2 -1.63642 1.67446 -3.53419 0.00000 -1.55151
|
|
42 16F 0 0.00000 0.00000 0.00000 0.02388 0.00000
|
|
43 16F+1 0.00607 -0.02565 -0.02581 0.00000 0.00239
|
|
44 16F-1 -0.00344 -0.03424 -0.00241 0.00000 -0.00003
|
|
45 16F+2 0.00000 0.00000 0.00000 -0.02321 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.02478 0.00000
|
|
47 16F+3 -0.02958 0.00575 -0.00251 0.00000 -0.00937
|
|
48 16F-3 0.00380 -0.06926 -0.07715 0.00000 -0.03021
|
|
49 17F 0 0.00000 0.00000 0.00000 -0.11216 0.00000
|
|
50 17F+1 0.03660 0.24182 0.13235 0.00000 -0.05650
|
|
51 17F-1 -0.10979 0.13988 -0.00087 0.00000 0.00755
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|
52 17F+2 0.00000 0.00000 0.00000 0.21758 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 -0.18267 0.00000
|
|
54 17F+3 0.23848 0.08124 -0.10933 0.00000 -0.00003
|
|
55 17F-3 0.07426 0.41895 0.54129 0.00000 0.13391
|
|
56 18F 0 0.00000 0.00000 0.00000 -0.04374 0.00000
|
|
57 18F+1 -0.74360 0.63274 -0.14119 0.00000 0.52362
|
|
58 18F-1 0.88738 0.89443 0.16565 0.00000 -0.20778
|
|
59 18F+2 0.00000 0.00000 0.00000 0.52765 0.00000
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|
60 18F-2 0.00000 0.00000 0.00000 -0.84479 0.00000
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|
61 18F+3 -1.04516 0.26870 -1.55024 0.00000 -0.35538
|
|
62 18F-3 1.10093 1.07167 2.09645 0.00000 0.51182
|
|
63 19G 0 0.00123 0.00123 0.00505 0.00000 0.00712
|
|
64 19G+1 0.00000 0.00000 0.00000 -0.00787 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 -0.01953 0.00000
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|
66 19G+2 -0.00580 -0.00088 0.00483 0.00000 -0.00493
|
|
67 19G-2 0.00834 -0.00085 0.02047 0.00000 -0.01751
|
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68 19G+3 0.00000 0.00000 0.00000 0.00020 0.00000
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|
69 19G-3 0.00000 0.00000 0.00000 -0.00842 0.00000
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|
70 19G+4 -0.02613 -0.02413 -0.01205 0.00000 0.00282
|
|
71 19G-4 -0.00507 -0.00818 0.02081 0.00000 0.01569
|
|
72 20G 0 0.02064 0.15326 0.22442 0.00000 0.02650
|
|
73 20G+1 0.00000 0.00000 0.00000 0.23216 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 -0.14468 0.00000
|
|
75 20G+2 0.16883 0.04606 0.07895 0.00000 0.09634
|
|
76 20G-2 0.00972 -0.10369 0.25657 0.00000 0.20110
|
|
77 20G+3 0.00000 0.00000 0.00000 0.04694 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.13976 0.00000
|
|
79 20G+4 0.14467 0.47488 0.01280 0.00000 -0.05580
|
|
80 20G-4 0.24864 -0.58303 0.09201 0.00000 0.08127
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00943 0.00000
|
|
82 21H+1 0.01470 -0.01626 -0.01384 0.00000 -0.01025
|
|
83 21H-1 -0.01412 -0.02734 -0.00154 0.00000 -0.00125
|
|
84 21H+2 0.00000 0.00000 0.00000 -0.03303 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.03304 0.00000
|
|
86 21H+3 -0.00371 -0.01034 0.01756 0.00000 -0.01214
|
|
87 21H-3 -0.00042 -0.03876 -0.05475 0.00000 -0.01645
|
|
88 21H+4 0.00000 0.00000 0.00000 -0.02078 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 -0.02510 0.00000
|
|
90 21H+5 -0.00619 -0.06341 0.09414 0.00000 0.04197
|
|
91 21H-5 -0.05933 -0.00334 -0.03229 0.00000 -0.01865
|
|
92 2 O 1S -0.01009 -0.00978 -0.00670 0.00000 -0.00456
|
|
93 2S 0.03053 0.04786 0.02917 0.00000 0.01162
|
|
94 3S 0.06937 0.15242 0.07588 0.00000 0.01628
|
|
95 4S -0.16878 -0.37774 0.11704 0.00000 0.07641
|
|
96 5S -3.15829 -3.58979 -4.83484 0.00000 -1.27823
|
|
97 6S -0.09997 4.11916 0.56221 0.00000 0.97171
|
|
98 7PX 0.02266 0.00365 -0.02105 0.00000 -0.00874
|
|
99 7PY -0.04606 -0.08904 -0.03806 0.00000 -0.00908
|
|
100 7PZ 0.00000 0.00000 0.00000 0.01084 0.00000
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|
101 8PX -0.00105 -0.03692 0.00091 0.00000 0.00617
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|
102 8PY -0.00169 0.01364 0.09892 0.00000 0.02555
|
|
103 8PZ 0.00000 0.00000 0.00000 0.00568 0.00000
|
|
104 9PX 0.26726 0.09911 -0.04210 0.00000 -0.06669
|
|
105 9PY -1.13660 -2.03019 -1.57557 0.00000 -0.47222
|
|
106 9PZ 0.00000 0.00000 0.00000 0.01349 0.00000
|
|
107 10PX -3.28093 3.47142 -4.99465 0.00000 -1.39701
|
|
108 10PY 2.10337 4.42860 0.05909 0.00000 -0.03166
|
|
109 10PZ 0.00000 0.00000 0.00000 1.65814 0.00000
|
|
110 11PX -0.22288 0.58919 -1.14640 0.00000 -0.45622
|
|
111 11PY -0.34659 0.42425 0.05565 0.00000 0.12518
|
|
112 11PZ 0.00000 0.00000 0.00000 0.32742 0.00000
|
|
113 12D 0 -0.00895 -0.01446 -0.00328 0.00000 0.00545
|
|
114 12D+1 0.00000 0.00000 0.00000 -0.00412 0.00000
|
|
115 12D-1 0.00000 0.00000 0.00000 -0.00266 0.00000
|
|
116 12D+2 -0.01528 -0.01537 -0.00952 0.00000 -0.00718
|
|
117 12D-2 -0.00626 0.00610 -0.00099 0.00000 0.00109
|
|
118 13D 0 0.03868 0.05303 0.01962 0.00000 -0.00843
|
|
119 13D+1 0.00000 0.00000 0.00000 0.00888 0.00000
|
|
120 13D-1 0.00000 0.00000 0.00000 -0.01742 0.00000
|
|
121 13D+2 0.06383 0.05980 0.03169 0.00000 0.02334
|
|
122 13D-2 0.03694 -0.06687 0.06309 0.00000 0.01918
|
|
123 14D 0 -0.06596 -0.05658 0.16823 0.00000 0.16892
|
|
124 14D+1 0.00000 0.00000 0.00000 -0.06061 0.00000
|
|
125 14D-1 0.00000 0.00000 0.00000 0.02851 0.00000
|
|
126 14D+2 -0.11991 0.10322 0.20836 0.00000 -0.00251
|
|
127 14D-2 -0.14652 0.40776 -0.24249 0.00000 -0.08261
|
|
128 15D 0 -0.67828 -0.98772 -0.31471 0.00000 -0.08262
|
|
129 15D+1 0.00000 0.00000 0.00000 -0.06939 0.00000
|
|
130 15D-1 0.00000 0.00000 0.00000 1.23783 0.00000
|
|
131 15D+2 -0.81676 -2.03712 -0.21643 0.00000 0.05400
|
|
132 15D-2 -1.45790 2.10783 -3.12698 0.00000 -0.93185
|
|
133 16F 0 0.00000 0.00000 0.00000 -0.02404 0.00000
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|
134 16F+1 0.00250 -0.00151 0.01172 0.00000 -0.04666
|
|
135 16F-1 -0.00056 0.00154 -0.00307 0.00000 0.00152
|
|
136 16F+2 0.00000 0.00000 0.00000 0.02797 0.00000
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|
137 16F-2 0.00000 0.00000 0.00000 -0.00498 0.00000
|
|
138 16F+3 0.00667 0.00816 -0.01250 0.00000 0.00695
|
|
139 16F-3 -0.00188 -0.00115 0.00227 0.00000 -0.00184
|
|
140 17F 0 0.00000 0.00000 0.00000 0.10338 0.00000
|
|
141 17F+1 -0.01378 0.00472 -0.04978 0.00000 0.19690
|
|
142 17F-1 0.01337 0.01802 0.04044 0.00000 0.00480
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|
143 17F+2 0.00000 0.00000 0.00000 -0.11390 0.00000
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|
144 17F-2 0.00000 0.00000 0.00000 0.01986 0.00000
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|
145 17F+3 -0.03589 -0.04482 0.04900 0.00000 -0.02722
|
|
146 17F-3 0.01741 0.04639 0.02006 0.00000 0.01704
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147 18F 0 0.00000 0.00000 0.00000 -0.76890 0.00000
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148 18F+1 0.11044 -0.23798 0.48763 0.00000 -0.94896
|
|
149 18F-1 -0.28476 -0.26722 -0.18503 0.00000 -0.00775
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150 18F+2 0.00000 0.00000 0.00000 0.29800 0.00000
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151 18F-2 0.00000 0.00000 0.00000 -0.08549 0.00000
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152 18F+3 0.37090 -0.65098 0.61311 0.00000 0.47804
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|
153 18F-3 -0.24117 -0.33663 -0.02940 0.00000 -0.10910
|
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154 19G 0 -0.00320 -0.00285 -0.00337 0.00000 -0.00130
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155 19G+1 0.00000 0.00000 0.00000 0.00107 0.00000
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156 19G-1 0.00000 0.00000 0.00000 0.00573 0.00000
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157 19G+2 -0.00238 -0.00566 -0.00476 0.00000 -0.00233
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158 19G-2 -0.00128 0.00333 -0.00435 0.00000 -0.00190
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159 19G+3 0.00000 0.00000 0.00000 0.00127 0.00000
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160 19G-3 0.00000 0.00000 0.00000 0.00320 0.00000
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161 19G+4 0.00123 -0.00675 -0.00397 0.00000 -0.00225
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162 19G-4 -0.00160 0.00686 -0.00870 0.00000 -0.00322
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163 20G 0 0.02924 0.02116 0.01809 0.00000 0.00722
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164 20G+1 0.00000 0.00000 0.00000 -0.00650 0.00000
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165 20G-1 0.00000 0.00000 0.00000 -0.05559 0.00000
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166 20G+2 0.02676 0.03829 0.02389 0.00000 0.01263
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167 20G-2 0.00584 -0.03935 0.04911 0.00000 0.01917
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168 20G+3 0.00000 0.00000 0.00000 -0.00853 0.00000
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169 20G-3 0.00000 0.00000 0.00000 -0.03455 0.00000
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170 20G+4 -0.00293 0.04126 0.01506 0.00000 0.01395
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171 20G-4 0.00840 -0.09707 0.10758 0.00000 0.04147
|
|
172 21H 0 0.00000 0.00000 0.00000 0.00253 0.00000
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|
173 21H+1 -0.00001 0.00060 -0.00094 0.00000 -0.00025
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174 21H-1 0.00470 0.00221 0.00305 0.00000 0.00160
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175 21H+2 0.00000 0.00000 0.00000 0.00341 0.00000
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176 21H-2 0.00000 0.00000 0.00000 -0.00047 0.00000
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177 21H+3 0.00016 0.00224 -0.00347 0.00000 -0.00034
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178 21H-3 0.00268 0.00350 0.00215 0.00000 0.00106
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179 21H+4 0.00000 0.00000 0.00000 0.00120 0.00000
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180 21H-4 0.00000 0.00000 0.00000 -0.00014 0.00000
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181 21H+5 0.00008 0.00677 -0.00738 0.00000 -0.00321
|
|
182 21H-5 -0.00183 0.00444 0.00010 0.00000 0.00102
|
|
183 3 H 1S -0.03164 0.00465 0.02839 0.00000 0.00873
|
|
184 2S 0.50965 0.10078 0.29858 0.00000 0.17018
|
|
185 3S -1.52929 -1.84873 -6.59150 0.00000 -2.20150
|
|
186 4S -4.42762 0.11574 0.78754 0.00000 -0.53046
|
|
187 5S -1.20472 -0.02440 -0.20039 0.00000 -0.03710
|
|
188 6PX -0.00786 0.00347 0.05287 0.00000 0.02593
|
|
189 6PY 0.03694 0.02472 -0.01719 0.00000 -0.01295
|
|
190 6PZ 0.00000 0.00000 0.00000 -0.04890 0.00000
|
|
191 7PX 0.14914 -0.00925 -0.24348 0.00000 -0.13852
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|
192 7PY -0.20772 -0.16425 0.08764 0.00000 0.08652
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193 7PZ 0.00000 0.00000 0.00000 0.27411 0.00000
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194 8PX -0.70048 -0.30976 -0.92969 0.00000 0.12313
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195 8PY 0.99215 1.70727 1.16866 0.00000 -0.20087
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196 8PZ 0.00000 0.00000 0.00000 -1.89231 0.00000
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|
197 9PX -3.96085 1.21130 0.31764 0.00000 -0.29254
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|
198 9PY 0.67832 1.89798 -1.57781 0.00000 -0.70963
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199 9PZ 0.00000 0.00000 0.00000 -1.35869 0.00000
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200 10D 0 -0.02133 0.00444 -0.04449 0.00000 0.00578
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201 10D+1 0.00000 0.00000 0.00000 -0.01012 0.00000
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202 10D-1 0.00000 0.00000 0.00000 -0.00202 0.00000
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203 10D+2 -0.00889 0.02472 0.00873 0.00000 -0.00219
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204 10D-2 0.02481 -0.01586 -0.02907 0.00000 0.00010
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205 11D 0 0.08193 0.01117 0.35996 0.00000 0.01117
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206 11D+1 0.00000 0.00000 0.00000 0.02084 0.00000
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207 11D-1 0.00000 0.00000 0.00000 0.03000 0.00000
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|
208 11D+2 0.04472 -0.09530 -0.12582 0.00000 -0.03131
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|
209 11D-2 -0.17534 0.14388 0.34914 0.00000 0.05618
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210 12D 0 0.50871 0.34564 -1.24535 0.00000 -0.17284
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211 12D+1 0.00000 0.00000 0.00000 -1.65941 0.00000
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212 12D-1 0.00000 0.00000 0.00000 0.96429 0.00000
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|
213 12D+2 -1.80980 1.99928 -0.21313 0.00000 -0.40865
|
|
214 12D-2 1.78111 0.74231 -1.05264 0.00000 -0.71886
|
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215 13F 0 0.00000 0.00000 0.00000 0.00399 0.00000
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216 13F+1 -0.00846 0.00612 0.01165 0.00000 0.00881
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217 13F-1 -0.00245 -0.00680 -0.01703 0.00000 -0.00151
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218 13F+2 0.00000 0.00000 0.00000 0.00061 0.00000
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219 13F-2 0.00000 0.00000 0.00000 0.00471 0.00000
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220 13F+3 0.00581 -0.00479 0.01257 0.00000 0.00287
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221 13F-3 -0.01847 0.00475 0.01820 0.00000 0.01277
|
|
222 14F 0 0.00000 0.00000 0.00000 0.14421 0.00000
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|
223 14F+1 0.16932 -0.00914 -0.02974 0.00000 -0.05294
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|
224 14F-1 -0.00042 -0.04596 0.10282 0.00000 0.04508
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225 14F+2 0.00000 0.00000 0.00000 -0.07198 0.00000
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226 14F-2 0.00000 0.00000 0.00000 0.17596 0.00000
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227 14F+3 -0.20720 0.27126 -0.14933 0.00000 -0.11612
|
|
228 14F-3 0.26801 -0.03440 -0.04145 0.00000 -0.08409
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229 15G 0 -0.00655 -0.00436 0.00676 0.00000 0.00248
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230 15G+1 0.00000 0.00000 0.00000 0.01265 0.00000
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231 15G-1 0.00000 0.00000 0.00000 -0.00905 0.00000
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|
232 15G+2 0.01146 -0.00245 0.00006 0.00000 0.00230
|
|
233 15G-2 -0.00566 -0.00434 0.00857 0.00000 0.00521
|
|
234 15G+3 0.00000 0.00000 0.00000 0.00533 0.00000
|
|
235 15G-3 0.00000 0.00000 0.00000 0.01381 0.00000
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|
236 15G+4 -0.00544 0.00792 -0.00921 0.00000 -0.00797
|
|
237 15G-4 0.02144 -0.01575 0.00242 0.00000 0.00272
|
|
61 62 63 64 65
|
|
V V V V V
|
|
Eigenvalues -- 2.62189 2.71237 2.73524 2.80666 2.94295
|
|
1 1 C 1S 0.00000 0.02748 -0.01421 -0.03429 0.00000
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2 2S 0.00000 -0.02254 0.06854 0.03821 0.00000
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3 3S 0.00000 0.27298 0.23882 -0.13120 0.00000
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4 4S 0.00000 -1.74053 -1.21261 -0.19867 0.00000
|
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5 5S 0.00000 -1.73981 -1.38423 5.77630 0.00000
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6 6S 0.00000 -0.59894 -1.49034 -0.28362 0.00000
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|
7 7PX 0.00000 0.08189 -0.09070 -0.05019 0.00000
|
|
8 7PY 0.00000 -0.09234 -0.02166 0.02024 0.00000
|
|
9 7PZ 0.11450 0.00000 0.00000 0.00000 -0.07590
|
|
10 8PX 0.00000 0.11633 -0.68133 -0.40950 0.00000
|
|
11 8PY 0.00000 0.07012 -0.08321 0.06484 0.00000
|
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12 8PZ 0.98798 0.00000 0.00000 0.00000 -1.04591
|
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13 9PX 0.00000 1.43386 1.03336 0.84990 0.00000
|
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14 9PY 0.00000 -0.89026 2.66544 -0.26555 0.00000
|
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15 9PZ -1.60320 0.00000 0.00000 0.00000 1.55728
|
|
16 10PX 0.00000 -0.43636 2.05101 1.99572 0.00000
|
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17 10PY 0.00000 -0.87852 -1.53265 -2.57785 0.00000
|
|
18 10PZ 0.82875 0.00000 0.00000 0.00000 -0.08170
|
|
19 11PX 0.00000 0.06562 0.28075 0.30288 0.00000
|
|
20 11PY 0.00000 0.14502 0.20802 -0.20712 0.00000
|
|
21 11PZ -0.41654 0.00000 0.00000 0.00000 0.17945
|
|
22 12D 0 0.00000 0.00509 -0.01120 -0.02802 0.00000
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23 12D+1 -0.01997 0.00000 0.00000 0.00000 -0.02591
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24 12D-1 0.01455 0.00000 0.00000 0.00000 0.00609
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25 12D+2 0.00000 -0.02642 -0.00625 -0.03226 0.00000
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26 12D-2 0.00000 0.02296 -0.02360 -0.01424 0.00000
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27 13D 0 0.00000 0.00583 0.11764 0.14518 0.00000
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28 13D+1 0.08024 0.00000 0.00000 0.00000 0.11419
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29 13D-1 -0.03187 0.00000 0.00000 0.00000 -0.10267
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30 13D+2 0.00000 0.27541 0.10840 0.15266 0.00000
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31 13D-2 0.00000 -0.09624 0.11703 0.10948 0.00000
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32 14D 0 0.00000 0.13405 0.09698 -1.72130 0.00000
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|
33 14D+1 -0.97074 0.00000 0.00000 0.00000 -2.07139
|
|
34 14D-1 1.43732 0.00000 0.00000 0.00000 2.83247
|
|
35 14D+2 0.00000 -2.67103 -0.20908 -3.11127 0.00000
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|
36 14D-2 0.00000 2.11335 -1.19527 -1.93209 0.00000
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37 15D 0 0.00000 0.09555 0.22139 -0.08996 0.00000
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38 15D+1 -0.48019 0.00000 0.00000 0.00000 -0.68637
|
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39 15D-1 1.17256 0.00000 0.00000 0.00000 0.84246
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|
40 15D+2 0.00000 -0.63295 -0.87286 -2.06756 0.00000
|
|
41 15D-2 0.00000 1.70869 -0.04278 0.15425 0.00000
|
|
42 16F 0 0.00533 0.00000 0.00000 0.00000 -0.02831
|
|
43 16F+1 0.00000 0.01487 0.00153 0.00637 0.00000
|
|
44 16F-1 0.00000 -0.04653 -0.03329 -0.00198 0.00000
|
|
45 16F+2 0.00178 0.00000 0.00000 0.00000 -0.04666
|
|
46 16F-2 0.00818 0.00000 0.00000 0.00000 0.01810
|
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47 16F+3 0.00000 -0.02278 -0.01366 -0.01073 0.00000
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|
48 16F-3 0.00000 -0.02996 -0.02952 -0.00803 0.00000
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49 17F 0 0.02484 0.00000 0.00000 0.00000 0.23438
|
|
50 17F+1 0.00000 -0.07637 -0.07024 -0.09041 0.00000
|
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51 17F-1 0.00000 0.27192 0.16711 0.03531 0.00000
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52 17F+2 0.07458 0.00000 0.00000 0.00000 0.44022
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53 17F-2 -0.05771 0.00000 0.00000 0.00000 -0.15658
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54 17F+3 0.00000 0.24975 0.04192 0.00543 0.00000
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55 17F-3 0.00000 0.16378 0.03253 0.06723 0.00000
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56 18F 0 -0.34658 0.00000 0.00000 0.00000 -0.79822
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|
57 18F+1 0.00000 0.03573 -0.16208 -0.26944 0.00000
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58 18F-1 0.00000 -0.09426 -0.38580 0.54305 0.00000
|
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59 18F+2 0.99188 0.00000 0.00000 0.00000 0.69766
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|
60 18F-2 -0.73757 0.00000 0.00000 0.00000 -1.02456
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61 18F+3 0.00000 2.21980 -0.04998 1.46567 0.00000
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62 18F-3 0.00000 -1.12688 -0.26552 0.19233 0.00000
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63 19G 0 0.00000 0.00153 -0.01683 -0.00470 0.00000
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64 19G+1 0.00737 0.00000 0.00000 0.00000 0.02576
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65 19G-1 -0.00722 0.00000 0.00000 0.00000 0.00173
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66 19G+2 0.00000 -0.00709 -0.01509 0.01907 0.00000
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67 19G-2 0.00000 -0.00254 -0.00194 0.00424 0.00000
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|
68 19G+3 -0.00371 0.00000 0.00000 0.00000 -0.00179
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69 19G-3 -0.03361 0.00000 0.00000 0.00000 0.00283
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70 19G+4 0.00000 -0.00061 0.00080 0.01917 0.00000
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71 19G-4 0.00000 -0.01941 0.02314 0.01802 0.00000
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72 20G 0 0.00000 0.08886 0.08514 0.15393 0.00000
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|
73 20G+1 0.03064 0.00000 0.00000 0.00000 0.04855
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74 20G-1 -0.10424 0.00000 0.00000 0.00000 -0.43728
|
|
75 20G+2 0.00000 0.29445 0.15440 0.15561 0.00000
|
|
76 20G-2 0.00000 -0.02168 0.02833 0.06994 0.00000
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77 20G+3 0.03205 0.00000 0.00000 0.00000 0.10639
|
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78 20G-3 0.17969 0.00000 0.00000 0.00000 -0.05997
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79 20G+4 0.00000 0.01015 -0.02249 -0.26381 0.00000
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80 20G-4 0.00000 0.21438 0.08574 0.27106 0.00000
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81 21H 0 0.01267 0.00000 0.00000 0.00000 0.01082
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82 21H+1 0.00000 0.00000 0.00334 0.01054 0.00000
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83 21H-1 0.00000 -0.01203 0.01167 -0.03979 0.00000
|
|
84 21H+2 -0.01225 0.00000 0.00000 0.00000 -0.03419
|
|
85 21H-2 0.01750 0.00000 0.00000 0.00000 0.03144
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86 21H+3 0.00000 -0.02655 -0.00036 -0.01980 0.00000
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|
87 21H-3 0.00000 -0.01061 0.01328 -0.02151 0.00000
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88 21H+4 -0.02355 0.00000 0.00000 0.00000 -0.05313
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|
89 21H-4 -0.00975 0.00000 0.00000 0.00000 -0.02917
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90 21H+5 0.00000 -0.00149 0.00671 0.02756 0.00000
|
|
91 21H-5 0.00000 -0.05170 -0.01713 -0.03980 0.00000
|
|
92 2 O 1S 0.00000 -0.04655 -0.05187 0.01412 0.00000
|
|
93 2S 0.00000 0.06050 0.06278 -0.02817 0.00000
|
|
94 3S 0.00000 -0.10704 -0.13684 -0.00543 0.00000
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|
95 4S 0.00000 0.85112 0.66648 0.31619 0.00000
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96 5S 0.00000 -2.26019 -0.37038 -4.22184 0.00000
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97 6S 0.00000 0.33331 1.19401 -3.72561 0.00000
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98 7PX 0.00000 0.00257 -0.00109 -0.00760 0.00000
|
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99 7PY 0.00000 0.01144 0.03601 -0.04629 0.00000
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100 7PZ 0.01209 0.00000 0.00000 0.00000 0.01862
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101 8PX 0.00000 0.00035 -0.00199 -0.00109 0.00000
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102 8PY 0.00000 0.07201 -0.00495 0.07149 0.00000
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103 8PZ 0.02502 0.00000 0.00000 0.00000 -0.06854
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104 9PX 0.00000 -0.12689 0.04454 -0.03261 0.00000
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105 9PY 0.00000 -0.81107 0.06551 -1.10717 0.00000
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|
106 9PZ -0.05111 0.00000 0.00000 0.00000 0.33916
|
|
107 10PX 0.00000 3.48992 -1.23658 -0.36742 0.00000
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|
108 10PY 0.00000 0.02400 1.60831 -2.10223 0.00000
|
|
109 10PZ 1.74879 0.00000 0.00000 0.00000 1.65085
|
|
110 11PX 0.00000 0.46975 -0.26686 -0.28705 0.00000
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|
111 11PY 0.00000 -0.01045 0.07061 -0.43352 0.00000
|
|
112 11PZ 0.46017 0.00000 0.00000 0.00000 0.27506
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|
113 12D 0 0.00000 -0.00088 -0.02386 0.00635 0.00000
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114 12D+1 0.00110 0.00000 0.00000 0.00000 0.00567
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|
115 12D-1 -0.00838 0.00000 0.00000 0.00000 0.00163
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|
116 12D+2 0.00000 -0.02143 -0.00684 -0.01388 0.00000
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|
117 12D-2 0.00000 -0.00360 0.00553 0.00918 0.00000
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|
118 13D 0 0.00000 0.00861 0.07150 -0.03362 0.00000
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|
119 13D+1 -0.00173 0.00000 0.00000 0.00000 -0.01315
|
|
120 13D-1 -0.00092 0.00000 0.00000 0.00000 -0.05718
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|
121 13D+2 0.00000 0.07092 0.05059 0.02134 0.00000
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|
122 13D-2 0.00000 -0.01950 0.00135 0.00127 0.00000
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|
123 14D 0 0.00000 0.17924 -0.39428 0.27488 0.00000
|
|
124 14D+1 0.02043 0.00000 0.00000 0.00000 0.10446
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|
125 14D-1 -0.12525 0.00000 0.00000 0.00000 0.26879
|
|
126 14D+2 0.00000 -0.05938 -0.08954 -0.00797 0.00000
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127 14D-2 0.00000 -0.05524 0.05348 0.07312 0.00000
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128 15D 0 0.00000 -0.06724 -0.48293 0.41204 0.00000
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129 15D+1 -0.11872 0.00000 0.00000 0.00000 -0.05289
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|
130 15D-1 1.33328 0.00000 0.00000 0.00000 1.46006
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|
131 15D+2 0.00000 -0.34969 -0.85977 0.42515 0.00000
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|
132 15D-2 0.00000 1.96526 -0.93416 -0.79014 0.00000
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133 16F 0 0.03271 0.00000 0.00000 0.00000 0.00413
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134 16F+1 0.00000 0.00825 -0.00266 0.00278 0.00000
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135 16F-1 0.00000 -0.00225 -0.02302 0.02291 0.00000
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136 16F+2 -0.01046 0.00000 0.00000 0.00000 -0.01649
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137 16F-2 -0.00154 0.00000 0.00000 0.00000 0.01000
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138 16F+3 0.00000 0.00127 -0.00947 -0.00692 0.00000
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139 16F-3 0.00000 -0.02195 -0.00951 -0.00853 0.00000
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140 17F 0 -0.13191 0.00000 0.00000 0.00000 -0.02326
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141 17F+1 0.00000 -0.03224 0.00966 -0.01382 0.00000
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142 17F-1 0.00000 0.03187 0.10185 -0.08613 0.00000
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143 17F+2 0.05227 0.00000 0.00000 0.00000 0.06289
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|
144 17F-2 0.00709 0.00000 0.00000 0.00000 -0.04439
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145 17F+3 0.00000 0.00593 0.03662 0.02778 0.00000
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146 17F-3 0.00000 0.11983 0.05052 0.05079 0.00000
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147 18F 0 0.52050 0.00000 0.00000 0.00000 -0.41808
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148 18F+1 0.00000 0.09397 0.00102 0.16936 0.00000
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149 18F-1 0.00000 -0.11525 -0.79698 0.80857 0.00000
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150 18F+2 -0.51494 0.00000 0.00000 0.00000 -1.09653
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151 18F-2 -0.05075 0.00000 0.00000 0.00000 0.29430
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152 18F+3 0.00000 -0.32648 0.03101 0.26151 0.00000
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153 18F-3 0.00000 -0.79803 -0.57798 -0.33012 0.00000
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154 19G 0 0.00000 -0.00270 -0.00095 0.00108 0.00000
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155 19G+1 0.00072 0.00000 0.00000 0.00000 0.00150
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156 19G-1 0.00743 0.00000 0.00000 0.00000 0.00587
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157 19G+2 0.00000 -0.00389 -0.00200 0.00173 0.00000
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158 19G-2 0.00000 0.00219 -0.00217 -0.00368 0.00000
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159 19G+3 -0.00030 0.00000 0.00000 0.00000 0.00041
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160 19G-3 0.00518 0.00000 0.00000 0.00000 0.00396
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161 19G+4 0.00000 -0.00839 -0.00592 -0.00657 0.00000
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162 19G-4 0.00000 0.00536 -0.00519 -0.00823 0.00000
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163 20G 0 0.00000 0.01464 0.01530 -0.02006 0.00000
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164 20G+1 -0.00377 0.00000 0.00000 0.00000 -0.00953
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165 20G-1 -0.06075 0.00000 0.00000 0.00000 -0.07942
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166 20G+2 0.00000 0.02273 0.02687 -0.02513 0.00000
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167 20G-2 0.00000 -0.02195 0.01770 0.02944 0.00000
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168 20G+3 0.00213 0.00000 0.00000 0.00000 -0.00494
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169 20G-3 -0.04411 0.00000 0.00000 0.00000 -0.06130
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170 20G+4 0.00000 0.05645 0.05188 0.04182 0.00000
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171 20G-4 0.00000 -0.04905 0.04389 0.07356 0.00000
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172 21H 0 0.00257 0.00000 0.00000 0.00000 0.00469
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173 21H+1 0.00000 0.00105 -0.00019 -0.00018 0.00000
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174 21H-1 0.00000 0.00306 0.00507 -0.00539 0.00000
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175 21H+2 0.00324 0.00000 0.00000 0.00000 0.00681
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176 21H-2 -0.00004 0.00000 0.00000 0.00000 -0.00127
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177 21H+3 0.00000 0.00255 -0.00055 -0.00089 0.00000
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178 21H-3 0.00000 0.00295 0.00515 -0.00356 0.00000
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179 21H+4 0.00282 0.00000 0.00000 0.00000 0.00693
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180 21H-4 -0.00003 0.00000 0.00000 0.00000 -0.00260
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181 21H+5 0.00000 0.00226 -0.00097 -0.00461 0.00000
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182 21H-5 0.00000 0.00613 0.00574 0.00368 0.00000
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183 3 H 1S 0.00000 0.00876 -0.00446 -0.00199 0.00000
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184 2S 0.00000 0.23583 -0.52192 -0.38883 0.00000
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185 3S 0.00000 2.85463 0.65046 -0.30970 0.00000
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186 4S 0.00000 2.53729 1.69055 1.40183 0.00000
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187 5S 0.00000 -0.32253 0.42339 0.38222 0.00000
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188 6PX 0.00000 0.01167 -0.03961 -0.05652 0.00000
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189 6PY 0.00000 -0.06395 0.01488 -0.02673 0.00000
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190 6PZ -0.03613 0.00000 0.00000 0.00000 -0.05246
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191 7PX 0.00000 -0.04582 0.18188 0.28773 0.00000
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192 7PY 0.00000 0.35579 -0.04425 0.17401 0.00000
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193 7PZ 0.19255 0.00000 0.00000 0.00000 0.29808
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194 8PX 0.00000 0.70404 -1.11504 -2.27251 0.00000
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195 8PY 0.00000 -3.03810 0.14623 -1.28417 0.00000
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196 8PZ -1.36772 0.00000 0.00000 0.00000 -2.31271
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197 9PX 0.00000 0.09981 0.23506 -0.84924 0.00000
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198 9PY 0.00000 -1.18980 -1.20660 -1.82868 0.00000
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199 9PZ -1.14380 0.00000 0.00000 0.00000 -1.98359
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200 10D 0 0.00000 0.00302 0.01105 0.01177 0.00000
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201 10D+1 -0.00610 0.00000 0.00000 0.00000 -0.00354
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202 10D-1 0.00986 0.00000 0.00000 0.00000 0.00633
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203 10D+2 0.00000 0.02040 -0.00561 -0.00691 0.00000
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204 10D-2 0.00000 -0.01685 0.02229 0.01352 0.00000
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205 11D 0 0.00000 -0.03844 -0.06500 -0.05140 0.00000
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206 11D+1 0.01111 0.00000 0.00000 0.00000 0.01018
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207 11D-1 -0.03750 0.00000 0.00000 0.00000 -0.02561
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208 11D+2 0.00000 -0.12547 0.02440 0.00812 0.00000
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209 11D-2 0.00000 0.04525 -0.12518 -0.06965 0.00000
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210 12D 0 0.00000 -0.07636 0.29678 0.22516 0.00000
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211 12D+1 -0.81607 0.00000 0.00000 0.00000 -1.95522
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212 12D-1 0.67308 0.00000 0.00000 0.00000 1.22345
|
|
213 12D+2 0.00000 -0.88444 -0.77715 -2.16023 0.00000
|
|
214 12D-2 0.00000 -1.57593 0.02375 -0.36489 0.00000
|
|
215 13F 0 -0.00291 0.00000 0.00000 0.00000 0.00464
|
|
216 13F+1 0.00000 -0.00247 0.00197 -0.00360 0.00000
|
|
217 13F-1 0.00000 0.01206 0.01173 -0.01306 0.00000
|
|
218 13F+2 -0.00588 0.00000 0.00000 0.00000 0.00342
|
|
219 13F-2 0.00796 0.00000 0.00000 0.00000 0.00094
|
|
220 13F+3 0.00000 -0.00540 0.00388 -0.00525 0.00000
|
|
221 13F-3 0.00000 -0.00332 0.00399 0.00260 0.00000
|
|
222 14F 0 0.07949 0.00000 0.00000 0.00000 0.15054
|
|
223 14F+1 0.00000 0.04153 -0.01842 0.04575 0.00000
|
|
224 14F-1 0.00000 -0.01754 -0.02769 0.14097 0.00000
|
|
225 14F+2 -0.00049 0.00000 0.00000 0.00000 -0.13446
|
|
226 14F-2 0.03382 0.00000 0.00000 0.00000 0.19501
|
|
227 14F+3 0.00000 -0.18567 -0.13227 -0.21877 0.00000
|
|
228 14F-3 0.00000 0.03370 -0.04078 0.04341 0.00000
|
|
229 15G 0 0.00000 -0.00130 0.00246 0.00121 0.00000
|
|
230 15G+1 0.00183 0.00000 0.00000 0.00000 0.01739
|
|
231 15G-1 -0.00110 0.00000 0.00000 0.00000 -0.01077
|
|
232 15G+2 0.00000 0.00530 0.00287 0.00434 0.00000
|
|
233 15G-2 0.00000 0.00167 0.00474 0.00342 0.00000
|
|
234 15G+3 0.00037 0.00000 0.00000 0.00000 0.00117
|
|
235 15G-3 0.00446 0.00000 0.00000 0.00000 0.01777
|
|
236 15G+4 0.00000 -0.00947 -0.00726 -0.01086 0.00000
|
|
237 15G-4 0.00000 0.00864 0.00396 0.01412 0.00000
|
|
66 67 68 69 70
|
|
V V V V V
|
|
Eigenvalues -- 2.96693 3.02588 3.08696 3.14178 3.14360
|
|
1 1 C 1S 0.00000 -0.00873 0.00000 0.00000 0.01448
|
|
2 2S 0.00000 -0.02434 0.00000 0.00000 -0.00277
|
|
3 3S 0.00000 -0.13517 0.00000 0.00000 0.21403
|
|
4 4S 0.00000 -2.05214 0.00000 0.00000 -0.47086
|
|
5 5S 0.00000 9.13826 0.00000 0.00000 -2.18420
|
|
6 6S 0.00000 1.12197 0.00000 0.00000 0.80407
|
|
7 7PX 0.00000 0.07321 0.00000 0.00000 -0.03344
|
|
8 7PY 0.00000 0.00021 0.00000 0.00000 -0.01282
|
|
9 7PZ -0.02053 0.00000 -0.03827 0.00489 0.00000
|
|
10 8PX 0.00000 0.72842 0.00000 0.00000 -0.17038
|
|
11 8PY 0.00000 0.01443 0.00000 0.00000 -0.66379
|
|
12 8PZ -0.44112 0.00000 -0.91120 -0.07251 0.00000
|
|
13 9PX 0.00000 -1.10888 0.00000 0.00000 0.20798
|
|
14 9PY 0.00000 0.60880 0.00000 0.00000 3.63739
|
|
15 9PZ 1.36968 0.00000 4.77635 0.83578 0.00000
|
|
16 10PX 0.00000 -0.16920 0.00000 0.00000 -3.70857
|
|
17 10PY 0.00000 0.04032 0.00000 0.00000 5.91335
|
|
18 10PZ 0.84044 0.00000 2.20490 0.48396 0.00000
|
|
19 11PX 0.00000 -0.04957 0.00000 0.00000 -0.18577
|
|
20 11PY 0.00000 0.01594 0.00000 0.00000 0.15726
|
|
21 11PZ 0.07885 0.00000 0.18114 0.05163 0.00000
|
|
22 12D 0 0.00000 0.00116 0.00000 0.00000 -0.01257
|
|
23 12D+1 0.00800 0.00000 -0.00663 -0.00895 0.00000
|
|
24 12D-1 0.00984 0.00000 0.04123 0.00697 0.00000
|
|
25 12D+2 0.00000 -0.00923 0.00000 0.00000 -0.02774
|
|
26 12D-2 0.00000 0.01682 0.00000 0.00000 -0.00245
|
|
27 13D 0 0.00000 0.00848 0.00000 0.00000 0.12892
|
|
28 13D+1 0.02268 0.00000 0.01072 0.06183 0.00000
|
|
29 13D-1 -0.06588 0.00000 -0.11676 -0.03668 0.00000
|
|
30 13D+2 0.00000 0.07611 0.00000 0.00000 0.11798
|
|
31 13D-2 0.00000 0.03020 0.00000 0.00000 0.10348
|
|
32 14D 0 0.00000 -1.94435 0.00000 0.00000 0.37056
|
|
33 14D+1 -0.15997 0.00000 -0.58135 -0.93570 0.00000
|
|
34 14D-1 0.41034 0.00000 -2.54092 -0.49026 0.00000
|
|
35 14D+2 0.00000 -0.67175 0.00000 0.00000 0.28614
|
|
36 14D-2 0.00000 -4.56810 0.00000 0.00000 0.02516
|
|
37 15D 0 0.00000 -1.02606 0.00000 0.00000 -0.35960
|
|
38 15D+1 -0.58056 0.00000 -0.11046 -0.56784 0.00000
|
|
39 15D-1 0.31690 0.00000 -1.28856 -0.29556 0.00000
|
|
40 15D+2 0.00000 -0.54731 0.00000 0.00000 1.67491
|
|
41 15D-2 0.00000 -1.80907 0.00000 0.00000 -0.79158
|
|
42 16F 0 0.01732 0.00000 0.05456 0.02328 0.00000
|
|
43 16F+1 0.00000 0.02352 0.00000 0.00000 -0.04516
|
|
44 16F-1 0.00000 -0.02537 0.00000 0.00000 0.01087
|
|
45 16F+2 -0.00725 0.00000 0.08105 0.01513 0.00000
|
|
46 16F-2 -0.02096 0.00000 0.01311 -0.02897 0.00000
|
|
47 16F+3 0.00000 0.05024 0.00000 0.00000 -0.03877
|
|
48 16F-3 0.00000 0.00047 0.00000 0.00000 0.01768
|
|
49 17F 0 -0.14949 0.00000 -0.62614 -0.20634 0.00000
|
|
50 17F+1 0.00000 -0.07771 0.00000 0.00000 0.26230
|
|
51 17F-1 0.00000 0.11444 0.00000 0.00000 -0.17968
|
|
52 17F+2 0.02179 0.00000 -0.85180 -0.14412 0.00000
|
|
53 17F-2 0.13003 0.00000 -0.10242 0.16899 0.00000
|
|
54 17F+3 0.00000 -0.51855 0.00000 0.00000 0.30798
|
|
55 17F-3 0.00000 0.24138 0.00000 0.00000 -0.34165
|
|
56 18F 0 -0.61002 0.00000 -0.91949 -0.07336 0.00000
|
|
57 18F+1 0.00000 0.54926 0.00000 0.00000 0.01196
|
|
58 18F-1 0.00000 -0.25199 0.00000 0.00000 -0.18521
|
|
59 18F+2 0.01087 0.00000 -0.48678 -0.08393 0.00000
|
|
60 18F-2 -1.34613 0.00000 -0.45332 1.10774 0.00000
|
|
61 18F+3 0.00000 0.11652 0.00000 0.00000 0.86077
|
|
62 18F-3 0.00000 1.35705 0.00000 0.00000 -0.70635
|
|
63 19G 0 0.00000 0.01195 0.00000 0.00000 -0.03580
|
|
64 19G+1 -0.00847 0.00000 0.03514 0.01705 0.00000
|
|
65 19G-1 -0.00345 0.00000 0.02044 0.01577 0.00000
|
|
66 19G+2 0.00000 -0.01853 0.00000 0.00000 -0.00516
|
|
67 19G-2 0.00000 0.01743 0.00000 0.00000 -0.00674
|
|
68 19G+3 -0.02333 0.00000 0.00546 -0.03139 0.00000
|
|
69 19G-3 0.01243 0.00000 0.02251 -0.00981 0.00000
|
|
70 19G+4 0.00000 0.00718 0.00000 0.00000 0.02156
|
|
71 19G-4 0.00000 -0.00801 0.00000 0.00000 0.00593
|
|
72 20G 0 0.00000 0.17665 0.00000 0.00000 0.26438
|
|
73 20G+1 0.17081 0.00000 -0.19215 0.03496 0.00000
|
|
74 20G-1 -0.03257 0.00000 0.42320 -0.03117 0.00000
|
|
75 20G+2 0.00000 0.24310 0.00000 0.00000 0.01964
|
|
76 20G-2 0.00000 0.30451 0.00000 0.00000 0.10030
|
|
77 20G+3 0.14511 0.00000 -0.11311 0.53888 0.00000
|
|
78 20G-3 0.07512 0.00000 0.42998 0.21038 0.00000
|
|
79 20G+4 0.00000 -0.28066 0.00000 0.00000 -0.75657
|
|
80 20G-4 0.00000 0.51161 0.00000 0.00000 -0.00181
|
|
81 21H 0 0.02072 0.00000 0.03363 0.01313 0.00000
|
|
82 21H+1 0.00000 -0.00630 0.00000 0.00000 -0.00334
|
|
83 21H-1 0.00000 -0.00710 0.00000 0.00000 -0.00598
|
|
84 21H+2 -0.01094 0.00000 0.02624 0.01451 0.00000
|
|
85 21H-2 0.03854 0.00000 0.01432 -0.02882 0.00000
|
|
86 21H+3 0.00000 -0.00274 0.00000 0.00000 -0.02951
|
|
87 21H-3 0.00000 -0.03485 0.00000 0.00000 -0.00390
|
|
88 21H+4 -0.01764 0.00000 0.03949 -0.01297 0.00000
|
|
89 21H-4 0.00576 0.00000 0.00511 -0.06573 0.00000
|
|
90 21H+5 0.00000 0.08970 0.00000 0.00000 0.02812
|
|
91 21H-5 0.00000 -0.03679 0.00000 0.00000 0.00896
|
|
92 2 O 1S 0.00000 -0.00708 0.00000 0.00000 0.02999
|
|
93 2S 0.00000 0.00603 0.00000 0.00000 -0.03047
|
|
94 3S 0.00000 -0.03383 0.00000 0.00000 0.13515
|
|
95 4S 0.00000 0.43466 0.00000 0.00000 -1.08347
|
|
96 5S 0.00000 -3.35130 0.00000 0.00000 4.67741
|
|
97 6S 0.00000 -1.67849 0.00000 0.00000 5.07628
|
|
98 7PX 0.00000 -0.01953 0.00000 0.00000 0.00619
|
|
99 7PY 0.00000 -0.01399 0.00000 0.00000 -0.00657
|
|
100 7PZ -0.00694 0.00000 -0.02926 -0.00396 0.00000
|
|
101 8PX 0.00000 0.10243 0.00000 0.00000 -0.01044
|
|
102 8PY 0.00000 0.06512 0.00000 0.00000 -0.17790
|
|
103 8PZ -0.00936 0.00000 0.10068 0.02268 0.00000
|
|
104 9PX 0.00000 -0.40428 0.00000 0.00000 0.03753
|
|
105 9PY 0.00000 -0.73184 0.00000 0.00000 0.93494
|
|
106 9PZ -0.02824 0.00000 -0.37985 -0.05795 0.00000
|
|
107 10PX 0.00000 -2.73129 0.00000 0.00000 0.98122
|
|
108 10PY 0.00000 -1.24708 0.00000 0.00000 2.83628
|
|
109 10PZ -0.34377 0.00000 -4.29204 -0.83507 0.00000
|
|
110 11PX 0.00000 -0.62500 0.00000 0.00000 0.20185
|
|
111 11PY 0.00000 -0.10886 0.00000 0.00000 0.71567
|
|
112 11PZ -0.06668 0.00000 -0.98335 -0.22461 0.00000
|
|
113 12D 0 0.00000 -0.03136 0.00000 0.00000 -0.03793
|
|
114 12D+1 -0.04956 0.00000 0.01475 -0.04636 0.00000
|
|
115 12D-1 0.00433 0.00000 0.02128 0.00247 0.00000
|
|
116 12D+2 0.00000 0.00956 0.00000 0.00000 0.03639
|
|
117 12D-2 0.00000 0.00311 0.00000 0.00000 0.00236
|
|
118 13D 0 0.00000 0.06625 0.00000 0.00000 0.08856
|
|
119 13D+1 0.11057 0.00000 -0.02813 0.09883 0.00000
|
|
120 13D-1 -0.00288 0.00000 0.05352 0.01401 0.00000
|
|
121 13D+2 0.00000 -0.02165 0.00000 0.00000 -0.05491
|
|
122 13D-2 0.00000 0.06979 0.00000 0.00000 -0.02158
|
|
123 14D 0 0.00000 -0.45884 0.00000 0.00000 -0.93544
|
|
124 14D+1 -0.90943 0.00000 0.27706 -0.91011 0.00000
|
|
125 14D-1 0.08023 0.00000 0.07929 -0.01174 0.00000
|
|
126 14D+2 0.00000 0.39763 0.00000 0.00000 0.33627
|
|
127 14D-2 0.00000 -0.27984 0.00000 0.00000 0.05700
|
|
128 15D 0 0.00000 0.44625 0.00000 0.00000 0.74231
|
|
129 15D+1 -0.01096 0.00000 -0.40397 1.88453 0.00000
|
|
130 15D-1 -0.32764 0.00000 -3.91812 -0.76949 0.00000
|
|
131 15D+2 0.00000 -0.04003 0.00000 0.00000 -1.33206
|
|
132 15D-2 0.00000 -2.45416 0.00000 0.00000 0.67546
|
|
133 16F 0 0.00590 0.00000 0.00532 -0.00121 0.00000
|
|
134 16F+1 0.00000 -0.00513 0.00000 0.00000 0.00174
|
|
135 16F-1 0.00000 -0.00158 0.00000 0.00000 0.01054
|
|
136 16F+2 -0.00682 0.00000 0.00012 0.00372 0.00000
|
|
137 16F-2 -0.03285 0.00000 -0.00045 0.03655 0.00000
|
|
138 16F+3 0.00000 0.01215 0.00000 0.00000 -0.00340
|
|
139 16F-3 0.00000 -0.00399 0.00000 0.00000 0.00505
|
|
140 17F 0 -0.02758 0.00000 -0.02316 0.00535 0.00000
|
|
141 17F+1 0.00000 0.02474 0.00000 0.00000 -0.00612
|
|
142 17F-1 0.00000 0.01422 0.00000 0.00000 -0.06744
|
|
143 17F+2 0.02659 0.00000 -0.00050 -0.01684 0.00000
|
|
144 17F-2 0.13611 0.00000 0.00492 -0.17471 0.00000
|
|
145 17F+3 0.00000 -0.04111 0.00000 0.00000 0.01849
|
|
146 17F-3 0.00000 0.03953 0.00000 0.00000 -0.03241
|
|
147 18F 0 0.22320 0.00000 1.27864 0.18294 0.00000
|
|
148 18F+1 0.00000 0.18058 0.00000 0.00000 -0.00091
|
|
149 18F-1 0.00000 0.12078 0.00000 0.00000 0.38972
|
|
150 18F+2 -0.08995 0.00000 1.47121 0.40272 0.00000
|
|
151 18F-2 -0.89115 0.00000 -0.19043 1.60375 0.00000
|
|
152 18F+3 0.00000 1.58970 0.00000 0.00000 -0.32990
|
|
153 18F-3 0.00000 -0.16598 0.00000 0.00000 -0.48928
|
|
154 19G 0 0.00000 0.00317 0.00000 0.00000 0.00690
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|
155 19G+1 0.00110 0.00000 -0.00064 0.00693 0.00000
|
|
156 19G-1 -0.00222 0.00000 -0.02092 -0.00359 0.00000
|
|
157 19G+2 0.00000 0.00169 0.00000 0.00000 0.00687
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|
158 19G-2 0.00000 -0.00478 0.00000 0.00000 0.00033
|
|
159 19G+3 0.00273 0.00000 -0.00547 0.01686 0.00000
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|
160 19G-3 -0.00281 0.00000 -0.01865 -0.00379 0.00000
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161 19G+4 0.00000 -0.00666 0.00000 0.00000 -0.01209
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162 19G-4 0.00000 -0.01220 0.00000 0.00000 0.00325
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163 20G 0 0.00000 -0.03008 0.00000 0.00000 -0.04416
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164 20G+1 -0.00714 0.00000 0.00833 -0.05626 0.00000
|
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165 20G-1 0.01694 0.00000 0.21483 0.03925 0.00000
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166 20G+2 0.00000 -0.02208 0.00000 0.00000 -0.03330
|
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167 20G-2 0.00000 0.05899 0.00000 0.00000 -0.00717
|
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168 20G+3 -0.01252 0.00000 0.04272 -0.13372 0.00000
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169 20G-3 0.01975 0.00000 0.19014 0.03760 0.00000
|
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170 20G+4 0.00000 0.03107 0.00000 0.00000 0.11331
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171 20G-4 0.00000 0.15411 0.00000 0.00000 -0.03057
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172 21H 0 -0.00192 0.00000 -0.01408 -0.00266 0.00000
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173 21H+1 0.00000 -0.00124 0.00000 0.00000 0.00101
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174 21H-1 0.00000 -0.00417 0.00000 0.00000 -0.00502
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175 21H+2 -0.00206 0.00000 -0.01942 -0.00379 0.00000
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|
176 21H-2 0.00085 0.00000 0.00236 -0.01066 0.00000
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177 21H+3 0.00000 -0.00514 0.00000 0.00000 0.00262
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178 21H-3 0.00000 -0.00284 0.00000 0.00000 -0.00123
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179 21H+4 -0.00017 0.00000 -0.01759 -0.00387 0.00000
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180 21H-4 0.00162 0.00000 0.00411 -0.01971 0.00000
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181 21H+5 0.00000 -0.01729 0.00000 0.00000 0.00245
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182 21H-5 0.00000 0.00212 0.00000 0.00000 0.01086
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183 3 H 1S 0.00000 -0.00208 0.00000 0.00000 0.02020
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184 2S 0.00000 -0.03244 0.00000 0.00000 0.48228
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|
185 3S 0.00000 -6.50586 0.00000 0.00000 -1.55844
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186 4S 0.00000 -1.56902 0.00000 0.00000 -5.61580
|
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187 5S 0.00000 0.03870 0.00000 0.00000 -0.15070
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188 6PX 0.00000 -0.01765 0.00000 0.00000 0.02876
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189 6PY 0.00000 0.00277 0.00000 0.00000 -0.03389
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190 6PZ -0.01535 0.00000 -0.02042 0.00365 0.00000
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191 7PX 0.00000 0.17100 0.00000 0.00000 -0.16929
|
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192 7PY 0.00000 -0.03598 0.00000 0.00000 0.22960
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193 7PZ 0.10342 0.00000 0.10914 -0.01021 0.00000
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194 8PX 0.00000 -2.97260 0.00000 0.00000 -0.30271
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195 8PY 0.00000 1.07552 0.00000 0.00000 -1.30051
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196 8PZ -0.99482 0.00000 -0.77329 0.04818 0.00000
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197 9PX 0.00000 -0.42163 0.00000 0.00000 -2.18094
|
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198 9PY 0.00000 -0.44571 0.00000 0.00000 0.97493
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199 9PZ -1.31898 0.00000 -0.61518 -0.22546 0.00000
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200 10D 0 0.00000 -0.02592 0.00000 0.00000 0.01598
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201 10D+1 0.01026 0.00000 -0.01173 0.01288 0.00000
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202 10D-1 -0.01793 0.00000 -0.00159 0.00832 0.00000
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203 10D+2 0.00000 0.04310 0.00000 0.00000 0.02220
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204 10D-2 0.00000 -0.03583 0.00000 0.00000 0.02082
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205 11D 0 0.00000 0.20577 0.00000 0.00000 -0.03633
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206 11D+1 -0.06561 0.00000 0.07416 -0.08677 0.00000
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207 11D-1 0.10386 0.00000 -0.00363 -0.03169 0.00000
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208 11D+2 0.00000 -0.31699 0.00000 0.00000 -0.19354
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209 11D-2 0.00000 0.27141 0.00000 0.00000 -0.04502
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210 12D 0 0.00000 0.01533 0.00000 0.00000 0.10691
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211 12D+1 -0.91242 0.00000 -0.63856 -0.02335 0.00000
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212 12D-1 0.18545 0.00000 0.53688 0.24495 0.00000
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213 12D+2 0.00000 -0.29074 0.00000 0.00000 -0.86871
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214 12D-2 0.00000 -0.21437 0.00000 0.00000 -0.23669
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215 13F 0 -0.00278 0.00000 -0.01750 -0.01225 0.00000
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216 13F+1 0.00000 -0.00291 0.00000 0.00000 0.01011
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217 13F-1 0.00000 -0.00390 0.00000 0.00000 -0.00821
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218 13F+2 -0.00713 0.00000 -0.01873 0.00796 0.00000
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219 13F-2 -0.00542 0.00000 0.00654 0.01306 0.00000
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220 13F+3 0.00000 -0.00162 0.00000 0.00000 0.00137
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221 13F-3 0.00000 -0.00316 0.00000 0.00000 0.01385
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222 14F 0 0.10847 0.00000 0.15302 0.11343 0.00000
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223 14F+1 0.00000 0.13864 0.00000 0.00000 -0.05166
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224 14F-1 0.00000 -0.01498 0.00000 0.00000 0.11315
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225 14F+2 -0.02148 0.00000 0.11198 -0.13153 0.00000
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226 14F-2 0.13182 0.00000 0.03076 -0.04829 0.00000
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227 14F+3 0.00000 -0.07234 0.00000 0.00000 -0.23431
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228 14F-3 0.00000 0.19998 0.00000 0.00000 -0.04230
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229 15G 0 0.00000 -0.00222 0.00000 0.00000 0.00095
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230 15G+1 0.00786 0.00000 0.00621 0.00130 0.00000
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231 15G-1 -0.00281 0.00000 -0.00394 0.00000 0.00000
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232 15G+2 0.00000 0.00132 0.00000 0.00000 0.00300
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233 15G-2 0.00000 -0.00365 0.00000 0.00000 0.00367
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234 15G+3 -0.00310 0.00000 0.00058 -0.00499 0.00000
|
|
235 15G-3 0.00662 0.00000 0.00959 0.00566 0.00000
|
|
236 15G+4 0.00000 0.00761 0.00000 0.00000 -0.01200
|
|
237 15G-4 0.00000 0.00460 0.00000 0.00000 0.00890
|
|
71 72 73 74 75
|
|
V V V V V
|
|
Eigenvalues -- 3.18868 3.24327 3.32603 3.42606 3.47951
|
|
1 1 C 1S -0.00636 0.00291 -0.00473 0.00000 0.02511
|
|
2 2S -0.04698 0.01827 0.02519 0.00000 0.00557
|
|
3 3S -0.27646 0.13264 0.21570 0.00000 0.14958
|
|
4 4S -0.68788 0.16703 -2.83260 0.00000 2.44984
|
|
5 5S 12.21392 -2.81754 -2.78811 0.00000 -10.51379
|
|
6 6S 0.92099 -0.78395 -0.03989 0.00000 -1.29718
|
|
7 7PX 0.04176 -0.03297 0.03603 0.00000 0.00382
|
|
8 7PY 0.04321 0.00171 -0.11876 0.00000 0.00175
|
|
9 7PZ 0.00000 0.00000 0.00000 -0.00626 0.00000
|
|
10 8PX 0.84000 -0.59669 0.63232 0.00000 -1.00499
|
|
11 8PY 0.42162 -0.40769 -0.17862 0.00000 0.60605
|
|
12 8PZ 0.00000 0.00000 0.00000 -0.52759 0.00000
|
|
13 9PX -3.89261 3.40243 -3.42327 0.00000 6.76927
|
|
14 9PY -3.96096 2.79254 4.79632 0.00000 -6.94519
|
|
15 9PZ 0.00000 0.00000 0.00000 2.88238 0.00000
|
|
16 10PX -3.97143 1.35419 0.12681 0.00000 4.13729
|
|
17 10PY 2.01728 2.29736 -1.92768 0.00000 -3.95155
|
|
18 10PZ 0.00000 0.00000 0.00000 1.24798 0.00000
|
|
19 11PX 0.11659 0.33276 0.02118 0.00000 -0.19623
|
|
20 11PY -0.13844 -0.11547 -0.07999 0.00000 0.13148
|
|
21 11PZ 0.00000 0.00000 0.00000 0.05125 0.00000
|
|
22 12D 0 0.02134 -0.00181 -0.01501 0.00000 0.00054
|
|
23 12D+1 0.00000 0.00000 0.00000 -0.00316 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00736 0.00000
|
|
25 12D+2 -0.00496 -0.01962 -0.04542 0.00000 0.04052
|
|
26 12D-2 -0.01326 0.01875 0.00095 0.00000 -0.01837
|
|
27 13D 0 -0.15009 0.02979 0.17499 0.00000 -0.09418
|
|
28 13D+1 0.00000 0.00000 0.00000 -0.02871 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.05051 0.00000
|
|
30 13D+2 -0.10338 0.04824 0.44387 0.00000 -0.05435
|
|
31 13D-2 -0.03673 0.06932 -0.06072 0.00000 -0.06214
|
|
32 14D 0 -1.17499 0.96572 -0.61142 0.00000 1.90715
|
|
33 14D+1 0.00000 0.00000 0.00000 -0.68332 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 -1.61349 0.00000
|
|
35 14D+2 -2.38483 -0.09472 -0.55011 0.00000 -0.42612
|
|
36 14D-2 0.90827 -2.63935 0.19187 0.00000 3.57691
|
|
37 15D 0 -0.72668 0.44332 -0.13268 0.00000 0.83075
|
|
38 15D+1 0.00000 0.00000 0.00000 -0.42585 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 -0.44612 0.00000
|
|
40 15D+2 -0.41667 -0.36252 -1.14362 0.00000 0.79769
|
|
41 15D-2 -0.54599 -0.96147 0.87845 0.00000 1.43655
|
|
42 16F 0 0.00000 0.00000 0.00000 0.03233 0.00000
|
|
43 16F+1 -0.02772 -0.00248 0.00618 0.00000 0.02316
|
|
44 16F-1 -0.00663 0.03218 -0.02320 0.00000 -0.05281
|
|
45 16F+2 0.00000 0.00000 0.00000 0.02392 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 -0.00898 0.00000
|
|
47 16F+3 -0.03853 0.06019 -0.04607 0.00000 0.01341
|
|
48 16F-3 0.00109 -0.02145 -0.01156 0.00000 0.04295
|
|
49 17F 0 0.00000 0.00000 0.00000 -0.31796 0.00000
|
|
50 17F+1 0.30366 -0.10165 0.07960 0.00000 -0.32250
|
|
51 17F-1 0.14510 -0.26412 -0.04807 0.00000 0.57043
|
|
52 17F+2 0.00000 0.00000 0.00000 -0.27229 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.05235 0.00000
|
|
54 17F+3 0.49365 -0.67502 0.47885 0.00000 -0.18170
|
|
55 17F-3 0.26624 -0.03558 0.02953 0.00000 -0.41144
|
|
56 18F 0 0.00000 0.00000 0.00000 -0.60291 0.00000
|
|
57 18F+1 0.62406 -0.32184 0.48350 0.00000 -0.66345
|
|
58 18F-1 -0.66333 -0.85437 -0.31504 0.00000 0.65758
|
|
59 18F+2 0.00000 0.00000 0.00000 -0.14557 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 -0.01169 0.00000
|
|
61 18F+3 1.79663 0.27843 1.22572 0.00000 -1.86671
|
|
62 18F-3 1.75900 -0.27476 1.02094 0.00000 -1.86997
|
|
63 19G 0 -0.01918 -0.04901 0.00490 0.00000 -0.05654
|
|
64 19G+1 0.00000 0.00000 0.00000 -0.09240 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 -0.01964 0.00000
|
|
66 19G+2 0.01339 0.03686 0.03008 0.00000 0.05145
|
|
67 19G-2 0.02470 0.01742 0.03837 0.00000 0.05162
|
|
68 19G+3 0.00000 0.00000 0.00000 0.01008 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.05939 0.00000
|
|
70 19G+4 0.00190 -0.00778 -0.00985 0.00000 0.02380
|
|
71 19G-4 -0.03528 0.03553 -0.02094 0.00000 -0.00372
|
|
72 20G 0 0.24849 0.15972 0.01263 0.00000 0.22532
|
|
73 20G+1 0.00000 0.00000 0.00000 0.72100 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.44129 0.00000
|
|
75 20G+2 -0.02329 -0.38957 -0.20706 0.00000 -0.14734
|
|
76 20G-2 -0.26295 0.10872 -0.27692 0.00000 -0.76351
|
|
77 20G+3 0.00000 0.00000 0.00000 0.04530 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 -0.09384 0.00000
|
|
79 20G+4 0.21406 -0.12950 -0.04942 0.00000 0.38293
|
|
80 20G-4 -0.36045 0.41191 -0.19802 0.00000 0.38578
|
|
81 21H 0 0.00000 0.00000 0.00000 0.02483 0.00000
|
|
82 21H+1 -0.01226 0.01395 -0.01223 0.00000 0.02761
|
|
83 21H-1 0.00610 0.03640 0.02456 0.00000 -0.03730
|
|
84 21H+2 0.00000 0.00000 0.00000 0.03493 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 -0.00816 0.00000
|
|
86 21H+3 -0.01820 0.00705 -0.03721 0.00000 0.01506
|
|
87 21H-3 -0.01736 0.03068 -0.00045 0.00000 0.02656
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00288 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 -0.02813 0.00000
|
|
90 21H+5 -0.04243 0.05671 -0.02744 0.00000 -0.03999
|
|
91 21H-5 -0.03891 -0.01695 -0.04252 0.00000 0.03036
|
|
92 2 O 1S -0.01286 0.00426 0.05036 0.00000 -0.03010
|
|
93 2S -0.00690 -0.00983 -0.00716 0.00000 0.03194
|
|
94 3S -0.15509 0.00111 0.41755 0.00000 -0.14174
|
|
95 4S 1.19455 -0.29111 -1.98683 0.00000 0.93058
|
|
96 5S -5.92446 2.62918 1.29519 0.00000 -0.29484
|
|
97 6S -2.64750 2.54113 2.03343 0.00000 -3.04909
|
|
98 7PX 0.01573 -0.00466 0.00335 0.00000 -0.00651
|
|
99 7PY -0.04204 0.00162 -0.01452 0.00000 0.03736
|
|
100 7PZ 0.00000 0.00000 0.00000 0.00281 0.00000
|
|
101 8PX -0.08983 0.10329 -0.08030 0.00000 -0.01456
|
|
102 8PY 0.15806 -0.08904 -0.13788 0.00000 0.16485
|
|
103 8PZ 0.00000 0.00000 0.00000 0.08823 0.00000
|
|
104 9PX 0.34291 -0.15157 0.21228 0.00000 -0.03335
|
|
105 9PY -1.31721 0.63974 -0.38870 0.00000 -0.01346
|
|
106 9PZ 0.00000 0.00000 0.00000 -0.10328 0.00000
|
|
107 10PX 3.36398 -2.98147 2.44963 0.00000 -1.23577
|
|
108 10PY -4.14877 1.90463 4.11258 0.00000 -2.71683
|
|
109 10PZ 0.00000 0.00000 0.00000 -2.51807 0.00000
|
|
110 11PX 0.33802 -0.79692 0.31783 0.00000 0.23675
|
|
111 11PY -0.29594 0.38643 0.69949 0.00000 -0.81498
|
|
112 11PZ 0.00000 0.00000 0.00000 -0.33945 0.00000
|
|
113 12D 0 -0.01682 0.01563 0.02340 0.00000 -0.00878
|
|
114 12D+1 0.00000 0.00000 0.00000 0.00246 0.00000
|
|
115 12D-1 0.00000 0.00000 0.00000 -0.00898 0.00000
|
|
116 12D+2 -0.01076 -0.00871 0.02353 0.00000 -0.00235
|
|
117 12D-2 -0.00480 0.00868 0.00356 0.00000 -0.01210
|
|
118 13D 0 0.01352 -0.03269 -0.02523 0.00000 0.01530
|
|
119 13D+1 0.00000 0.00000 0.00000 -0.01328 0.00000
|
|
120 13D-1 0.00000 0.00000 0.00000 0.06204 0.00000
|
|
121 13D+2 -0.01628 0.03236 -0.01006 0.00000 -0.01050
|
|
122 13D-2 -0.05275 0.04887 -0.04947 0.00000 0.03374
|
|
123 14D 0 -0.11186 0.19061 0.53248 0.00000 -0.12215
|
|
124 14D+1 0.00000 0.00000 0.00000 0.05364 0.00000
|
|
125 14D-1 0.00000 0.00000 0.00000 -0.35177 0.00000
|
|
126 14D+2 0.13299 -0.42811 0.56665 0.00000 0.10124
|
|
127 14D-2 0.17268 -0.05161 0.28080 0.00000 -0.27368
|
|
128 15D 0 0.42014 -1.10214 -2.14051 0.00000 1.40910
|
|
129 15D+1 0.00000 0.00000 0.00000 0.36425 0.00000
|
|
130 15D-1 0.00000 0.00000 0.00000 -1.97982 0.00000
|
|
131 15D+2 2.22549 -0.01855 -2.45515 0.00000 0.85377
|
|
132 15D-2 2.59060 -2.94412 1.66543 0.00000 -0.38142
|
|
133 16F 0 0.00000 0.00000 0.00000 0.01207 0.00000
|
|
134 16F+1 -0.00794 0.00361 -0.00557 0.00000 -0.00841
|
|
135 16F-1 -0.02020 -0.01729 -0.00973 0.00000 0.01180
|
|
136 16F+2 0.00000 0.00000 0.00000 -0.00057 0.00000
|
|
137 16F-2 0.00000 0.00000 0.00000 0.00617 0.00000
|
|
138 16F+3 0.00135 0.00761 0.00406 0.00000 0.00209
|
|
139 16F-3 0.01905 0.01782 -0.00359 0.00000 -0.00971
|
|
140 17F 0 0.00000 0.00000 0.00000 -0.04983 0.00000
|
|
141 17F+1 0.03200 -0.01497 0.02115 0.00000 0.04257
|
|
142 17F-1 0.10185 0.07070 0.06243 0.00000 -0.05239
|
|
143 17F+2 0.00000 0.00000 0.00000 0.01020 0.00000
|
|
144 17F-2 0.00000 0.00000 0.00000 -0.03093 0.00000
|
|
145 17F+3 -0.01744 -0.03021 -0.03183 0.00000 -0.00935
|
|
146 17F-3 -0.07275 -0.09764 0.03732 0.00000 0.04731
|
|
147 18F 0 0.00000 0.00000 0.00000 1.00618 0.00000
|
|
148 18F+1 -0.52723 0.45731 -0.41144 0.00000 -0.26121
|
|
149 18F-1 -0.32685 -0.82803 -0.98257 0.00000 0.74683
|
|
150 18F+2 0.00000 0.00000 0.00000 0.73435 0.00000
|
|
151 18F-2 0.00000 0.00000 0.00000 0.45247 0.00000
|
|
152 18F+3 -1.10123 1.61511 -0.68602 0.00000 0.21266
|
|
153 18F-3 1.17139 0.39370 -0.66591 0.00000 -0.08999
|
|
154 19G 0 -0.00132 -0.00522 -0.01020 0.00000 0.00137
|
|
155 19G+1 0.00000 0.00000 0.00000 -0.00117 0.00000
|
|
156 19G-1 0.00000 0.00000 0.00000 -0.00681 0.00000
|
|
157 19G+2 0.00153 -0.00169 -0.01182 0.00000 0.00445
|
|
158 19G-2 0.00376 -0.00728 0.00282 0.00000 0.00055
|
|
159 19G+3 0.00000 0.00000 0.00000 0.00568 0.00000
|
|
160 19G-3 0.00000 0.00000 0.00000 -0.00686 0.00000
|
|
161 19G+4 0.00738 0.00361 -0.00901 0.00000 -0.00035
|
|
162 19G-4 0.01301 -0.01873 0.00647 0.00000 -0.00178
|
|
163 20G 0 -0.00267 0.04899 0.08325 0.00000 -0.02217
|
|
164 20G+1 0.00000 0.00000 0.00000 0.00197 0.00000
|
|
165 20G-1 0.00000 0.00000 0.00000 0.08841 0.00000
|
|
166 20G+2 -0.02779 0.03057 0.09695 0.00000 -0.04433
|
|
167 20G-2 -0.05075 0.07650 -0.03987 0.00000 -0.00019
|
|
168 20G+3 0.00000 0.00000 0.00000 -0.05118 0.00000
|
|
169 20G-3 0.00000 0.00000 0.00000 0.08280 0.00000
|
|
170 20G+4 -0.08033 -0.00896 0.06611 0.00000 -0.00368
|
|
171 20G-4 -0.15218 0.19958 -0.09583 0.00000 0.01883
|
|
172 21H 0 0.00000 0.00000 0.00000 -0.01013 0.00000
|
|
173 21H+1 0.00284 -0.00251 0.00292 0.00000 0.00201
|
|
174 21H-1 0.00035 0.00977 0.01145 0.00000 -0.00829
|
|
175 21H+2 0.00000 0.00000 0.00000 -0.01158 0.00000
|
|
176 21H-2 0.00000 0.00000 0.00000 -0.00444 0.00000
|
|
177 21H+3 0.00852 -0.00849 0.00775 0.00000 0.00385
|
|
178 21H-3 -0.00215 0.00614 0.00969 0.00000 -0.00435
|
|
179 21H+4 0.00000 0.00000 0.00000 -0.00358 0.00000
|
|
180 21H-4 0.00000 0.00000 0.00000 -0.00709 0.00000
|
|
181 21H+5 0.01455 -0.02185 0.00827 0.00000 -0.00483
|
|
182 21H-5 -0.01100 -0.00526 0.00575 0.00000 0.00509
|
|
183 3 H 1S -0.00595 0.01320 -0.00624 0.00000 -0.00721
|
|
184 2S 0.27235 0.37063 -0.13301 0.00000 -1.13301
|
|
185 3S -4.56967 -0.38793 -3.01975 0.00000 12.27853
|
|
186 4S -3.50352 -0.54865 2.85601 0.00000 6.39532
|
|
187 5S 0.26120 0.08643 -0.16390 0.00000 -0.03260
|
|
188 6PX -0.01577 0.00263 -0.02095 0.00000 0.00571
|
|
189 6PY -0.02439 -0.03339 0.00052 0.00000 0.02792
|
|
190 6PZ 0.00000 0.00000 0.00000 -0.00987 0.00000
|
|
191 7PX 0.12565 -0.03766 0.17099 0.00000 -0.12302
|
|
192 7PY 0.08472 0.20129 -0.02112 0.00000 -0.10409
|
|
193 7PZ 0.00000 0.00000 0.00000 0.05874 0.00000
|
|
194 8PX -1.40581 -0.34708 -2.01622 0.00000 5.06295
|
|
195 8PY -0.10184 -1.09054 0.40070 0.00000 -1.66406
|
|
196 8PZ 0.00000 0.00000 0.00000 -0.58217 0.00000
|
|
197 9PX -1.53621 -1.33586 0.67339 0.00000 3.96109
|
|
198 9PY -0.28261 -0.37569 -1.11978 0.00000 -0.88146
|
|
199 9PZ 0.00000 0.00000 0.00000 -0.62260 0.00000
|
|
200 10D 0 -0.01402 0.01857 -0.02165 0.00000 0.02761
|
|
201 10D+1 0.00000 0.00000 0.00000 0.00435 0.00000
|
|
202 10D-1 0.00000 0.00000 0.00000 0.01583 0.00000
|
|
203 10D+2 -0.02798 -0.00103 0.02085 0.00000 -0.00881
|
|
204 10D-2 -0.03551 0.01888 -0.02718 0.00000 0.03497
|
|
205 11D 0 0.10475 -0.07944 0.13509 0.00000 -0.30276
|
|
206 11D+1 0.00000 0.00000 0.00000 -0.03263 0.00000
|
|
207 11D-1 0.00000 0.00000 0.00000 -0.07575 0.00000
|
|
208 11D+2 0.15489 0.00970 -0.13122 0.00000 0.15243
|
|
209 11D-2 0.24202 -0.07973 0.18217 0.00000 -0.43119
|
|
210 12D 0 -0.16019 0.38154 0.01032 0.00000 -0.57732
|
|
211 12D+1 0.00000 0.00000 0.00000 -0.32297 0.00000
|
|
212 12D-1 0.00000 0.00000 0.00000 0.57661 0.00000
|
|
213 12D+2 -0.90768 -0.81611 -0.61364 0.00000 1.61998
|
|
214 12D-2 -0.36879 -0.04188 -0.23862 0.00000 -0.88959
|
|
215 13F 0 0.00000 0.00000 0.00000 0.05619 0.00000
|
|
216 13F+1 0.00315 0.00292 -0.01870 0.00000 -0.04653
|
|
217 13F-1 -0.01221 -0.03827 -0.01333 0.00000 -0.03436
|
|
218 13F+2 0.00000 0.00000 0.00000 0.03524 0.00000
|
|
219 13F-2 0.00000 0.00000 0.00000 -0.02513 0.00000
|
|
220 13F+3 -0.01016 0.00298 -0.00969 0.00000 -0.01937
|
|
221 13F-3 0.00291 -0.01019 -0.00578 0.00000 -0.02104
|
|
222 14F 0 0.00000 0.00000 0.00000 -0.32797 0.00000
|
|
223 14F+1 0.04614 -0.02160 0.21206 0.00000 0.10947
|
|
224 14F-1 0.03427 0.26512 0.07460 0.00000 0.32426
|
|
225 14F+2 0.00000 0.00000 0.00000 -0.24430 0.00000
|
|
226 14F-2 0.00000 0.00000 0.00000 0.23200 0.00000
|
|
227 14F+3 0.07185 -0.09402 -0.06539 0.00000 0.20646
|
|
228 14F-3 0.04996 0.03751 0.18257 0.00000 -0.19185
|
|
229 15G 0 -0.00366 -0.00014 -0.00274 0.00000 0.00459
|
|
230 15G+1 0.00000 0.00000 0.00000 0.00531 0.00000
|
|
231 15G-1 0.00000 0.00000 0.00000 -0.00548 0.00000
|
|
232 15G+2 0.00429 -0.00059 0.00414 0.00000 -0.00980
|
|
233 15G-2 -0.00364 -0.00144 -0.00177 0.00000 0.00314
|
|
234 15G+3 0.00000 0.00000 0.00000 0.00416 0.00000
|
|
235 15G-3 0.00000 0.00000 0.00000 0.00039 0.00000
|
|
236 15G+4 -0.00442 -0.00419 -0.00890 0.00000 -0.00144
|
|
237 15G-4 0.00424 0.00151 0.01282 0.00000 -0.01379
|
|
76 77 78 79 80
|
|
V V V V V
|
|
Eigenvalues -- 3.55922 3.59498 3.70031 3.74374 3.75670
|
|
1 1 C 1S -0.03557 0.00000 0.01074 0.00000 -0.01113
|
|
2 2S 0.02756 0.00000 0.01447 0.00000 -0.04035
|
|
3 3S 0.01751 0.00000 0.32618 0.00000 -0.18840
|
|
4 4S -4.96899 0.00000 -1.43599 0.00000 -1.99457
|
|
5 5S 18.87900 0.00000 -4.38511 0.00000 11.56879
|
|
6 6S 3.94855 0.00000 0.63494 0.00000 2.63367
|
|
7 7PX -0.02103 0.00000 0.01958 0.00000 0.00736
|
|
8 7PY 0.03620 0.00000 -0.06412 0.00000 0.06913
|
|
9 7PZ 0.00000 0.00015 0.00000 -0.01973 0.00000
|
|
10 8PX 0.62174 0.00000 -1.33139 0.00000 1.44420
|
|
11 8PY 1.03903 0.00000 3.11064 0.00000 0.50194
|
|
12 8PZ 0.00000 1.11580 0.00000 0.31578 0.00000
|
|
13 9PX -3.77717 0.00000 11.61758 0.00000 -8.65453
|
|
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24 12D-1 0.00000 0.01655 0.00000 -0.00059 0.00000
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25 12D+2 0.00330 0.00000 0.04489 0.00000 0.00378
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26 12D-2 -0.02200 0.00000 -0.03450 0.00000 0.02117
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27 13D 0 0.17354 0.00000 0.08052 0.00000 -0.14082
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28 13D+1 0.00000 -0.08240 0.00000 -0.22765 0.00000
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29 13D-1 0.00000 -0.14222 0.00000 0.06633 0.00000
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30 13D+2 -0.06970 0.00000 0.33118 0.00000 0.00786
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31 13D-2 0.28160 0.00000 -0.13147 0.00000 -0.02649
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32 14D 0 -3.40579 0.00000 0.44819 0.00000 -1.75145
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33 14D+1 0.00000 0.20353 0.00000 2.07400 0.00000
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34 14D-1 0.00000 4.32220 0.00000 -1.02665 0.00000
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35 14D+2 0.49679 0.00000 -9.78896 0.00000 1.67388
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36 14D-2 -5.49428 0.00000 7.34675 0.00000 1.45154
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37 15D 0 -1.77196 0.00000 -0.17449 0.00000 -1.14954
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38 15D+1 0.00000 -0.11879 0.00000 0.62339 0.00000
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39 15D-1 0.00000 1.99267 0.00000 -0.62856 0.00000
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40 15D+2 -0.36458 0.00000 -5.36891 0.00000 0.79557
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41 15D-2 -2.19966 0.00000 3.32689 0.00000 0.77195
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42 16F 0 0.00000 -0.01743 0.00000 0.05564 0.00000
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43 16F+1 -0.04107 0.00000 0.02588 0.00000 0.00753
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44 16F-1 0.00925 0.00000 -0.09751 0.00000 0.04668
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45 16F+2 0.00000 -0.00782 0.00000 -0.06070 0.00000
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46 16F-2 0.00000 -0.00519 0.00000 -0.07595 0.00000
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47 16F+3 0.01898 0.00000 0.02920 0.00000 -0.03535
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48 16F-3 -0.08229 0.00000 0.00467 0.00000 -0.04515
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49 17F 0 0.00000 0.18516 0.00000 -0.38618 0.00000
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50 17F+1 0.34320 0.00000 -0.53450 0.00000 0.06368
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51 17F-1 -0.05198 0.00000 1.21599 0.00000 -0.39176
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52 17F+2 0.00000 0.10724 0.00000 0.48913 0.00000
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53 17F-2 0.00000 0.03592 0.00000 0.58922 0.00000
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54 17F+3 -0.16244 0.00000 -0.35112 0.00000 0.34429
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55 17F-3 0.72725 0.00000 -0.21354 0.00000 0.51684
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56 18F 0 0.00000 1.75920 0.00000 0.92066 0.00000
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57 18F+1 0.38344 0.00000 -1.54459 0.00000 1.18965
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58 18F-1 0.59892 0.00000 2.95068 0.00000 0.43348
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59 18F+2 0.00000 2.25179 0.00000 -0.99497 0.00000
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60 18F-2 0.00000 0.49851 0.00000 0.43379 0.00000
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61 18F+3 -2.06828 0.00000 0.03034 0.00000 1.06651
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62 18F-3 1.79967 0.00000 0.41995 0.00000 0.50233
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63 19G 0 -0.01453 0.00000 -0.02559 0.00000 -0.03406
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64 19G+1 0.00000 -0.03443 0.00000 0.03556 0.00000
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65 19G-1 0.00000 -0.01155 0.00000 -0.03493 0.00000
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66 19G+2 0.02319 0.00000 0.02932 0.00000 0.00536
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67 19G-2 -0.01624 0.00000 -0.04690 0.00000 0.00454
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68 19G+3 0.00000 -0.01170 0.00000 0.00860 0.00000
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69 19G-3 0.00000 0.01554 0.00000 0.01895 0.00000
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70 19G+4 0.01340 0.00000 0.05833 0.00000 0.01909
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71 19G-4 -0.00381 0.00000 0.01789 0.00000 0.00553
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72 20G 0 0.54969 0.00000 0.23757 0.00000 0.54473
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73 20G+1 0.00000 0.14818 0.00000 -0.78243 0.00000
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74 20G-1 0.00000 -0.49548 0.00000 0.57119 0.00000
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75 20G+2 -0.11954 0.00000 1.05072 0.00000 -0.04181
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76 20G-2 0.53606 0.00000 -0.42510 0.00000 -0.02648
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77 20G+3 0.00000 0.10175 0.00000 -0.21220 0.00000
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78 20G-3 0.00000 -0.85081 0.00000 -0.67321 0.00000
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79 20G+4 0.14512 0.00000 1.53801 0.00000 -0.39443
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80 20G-4 -0.12069 0.00000 0.68978 0.00000 -1.03502
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81 21H 0 0.00000 -0.09322 0.00000 -0.06843 0.00000
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82 21H+1 -0.01953 0.00000 0.06763 0.00000 -0.03168
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83 21H-1 -0.02625 0.00000 -0.13601 0.00000 -0.01507
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84 21H+2 0.00000 -0.09643 0.00000 0.05396 0.00000
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85 21H-2 0.00000 -0.03572 0.00000 -0.06587 0.00000
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86 21H+3 0.05264 0.00000 0.01353 0.00000 -0.05341
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87 21H-3 -0.06913 0.00000 -0.02159 0.00000 -0.03986
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88 21H+4 0.00000 -0.06464 0.00000 0.04382 0.00000
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89 21H-4 0.00000 -0.00759 0.00000 0.10465 0.00000
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90 21H+5 0.09976 0.00000 -0.06947 0.00000 -0.05495
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91 21H-5 0.04927 0.00000 -0.15895 0.00000 0.03745
|
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92 2 O 1S 0.00542 0.00000 -0.00705 0.00000 -0.01620
|
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93 2S 0.01303 0.00000 0.07072 0.00000 0.01544
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94 3S 0.09584 0.00000 0.20903 0.00000 -0.08633
|
|
95 4S 0.12939 0.00000 1.18111 0.00000 0.58894
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|
96 5S -5.79846 0.00000 -18.69742 0.00000 -1.65980
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97 6S -3.41202 0.00000 -15.80955 0.00000 -1.32872
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98 7PX -0.00588 0.00000 -0.00242 0.00000 0.00352
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99 7PY -0.02987 0.00000 -0.05727 0.00000 0.00806
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100 7PZ 0.00000 0.00863 0.00000 0.00054 0.00000
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|
101 8PX 0.04201 0.00000 0.03617 0.00000 -0.10729
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|
102 8PY 0.07925 0.00000 0.44975 0.00000 0.06269
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|
103 8PZ 0.00000 -0.12219 0.00000 0.01326 0.00000
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|
104 9PX -0.12737 0.00000 -0.22188 0.00000 0.31862
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|
105 9PY -1.56833 0.00000 -5.40956 0.00000 -0.13230
|
|
106 9PZ 0.00000 0.41245 0.00000 -0.05426 0.00000
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|
107 10PX -4.15285 0.00000 0.90868 0.00000 5.05363
|
|
108 10PY -1.42888 0.00000 -9.40987 0.00000 -0.69786
|
|
109 10PZ 0.00000 7.08719 0.00000 -0.29614 0.00000
|
|
110 11PX -0.06435 0.00000 -0.09376 0.00000 0.69011
|
|
111 11PY 0.00644 0.00000 -1.50224 0.00000 -0.06436
|
|
112 11PZ 0.00000 0.65365 0.00000 -0.07202 0.00000
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113 12D 0 0.00082 0.00000 0.00912 0.00000 0.00105
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114 12D+1 0.00000 -0.00031 0.00000 -0.00277 0.00000
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115 12D-1 0.00000 0.05278 0.00000 0.00115 0.00000
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|
116 12D+2 0.00071 0.00000 0.01526 0.00000 -0.01229
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117 12D-2 -0.03919 0.00000 0.01217 0.00000 0.03746
|
|
118 13D 0 -0.00598 0.00000 -0.03902 0.00000 -0.01143
|
|
119 13D+1 0.00000 -0.00351 0.00000 0.01815 0.00000
|
|
120 13D-1 0.00000 -0.19919 0.00000 -0.00094 0.00000
|
|
121 13D+2 -0.00596 0.00000 -0.06959 0.00000 0.02949
|
|
122 13D-2 0.12627 0.00000 -0.02056 0.00000 -0.14440
|
|
123 14D 0 0.33327 0.00000 1.30067 0.00000 0.08877
|
|
124 14D+1 0.00000 -0.00644 0.00000 -0.07760 0.00000
|
|
125 14D-1 0.00000 1.69731 0.00000 -0.01004 0.00000
|
|
126 14D+2 0.56659 0.00000 2.23790 0.00000 -0.17837
|
|
127 14D-2 -1.09317 0.00000 0.18968 0.00000 1.27793
|
|
128 15D 0 -0.20763 0.00000 0.52190 0.00000 0.37603
|
|
129 15D+1 0.00000 0.36609 0.00000 -0.28478 0.00000
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|
130 15D-1 0.00000 3.96121 0.00000 -0.02811 0.00000
|
|
131 15D+2 -1.05933 0.00000 0.90653 0.00000 -0.48242
|
|
132 15D-2 -2.01295 0.00000 0.42480 0.00000 3.01773
|
|
133 16F 0 0.00000 0.00004 0.00000 0.00257 0.00000
|
|
134 16F+1 0.00174 0.00000 -0.00089 0.00000 0.00008
|
|
135 16F-1 -0.01292 0.00000 -0.01886 0.00000 -0.00616
|
|
136 16F+2 0.00000 -0.00619 0.00000 -0.00551 0.00000
|
|
137 16F-2 0.00000 0.00351 0.00000 0.00134 0.00000
|
|
138 16F+3 0.00680 0.00000 -0.01140 0.00000 -0.00130
|
|
139 16F-3 -0.02918 0.00000 -0.01798 0.00000 -0.01742
|
|
140 17F 0 0.00000 -0.02817 0.00000 -0.01663 0.00000
|
|
141 17F+1 -0.00425 0.00000 0.00844 0.00000 -0.01009
|
|
142 17F-1 0.08977 0.00000 0.18618 0.00000 0.03436
|
|
143 17F+2 0.00000 -0.00602 0.00000 0.03561 0.00000
|
|
144 17F-2 0.00000 -0.01683 0.00000 -0.00539 0.00000
|
|
145 17F+3 -0.00532 0.00000 0.05396 0.00000 -0.02249
|
|
146 17F-3 0.17717 0.00000 0.20452 0.00000 0.09410
|
|
147 18F 0 0.00000 -1.16078 0.00000 -0.00649 0.00000
|
|
148 18F+1 0.30106 0.00000 0.00024 0.00000 -0.41135
|
|
149 18F-1 -0.28423 0.00000 0.07277 0.00000 0.09227
|
|
150 18F+2 0.00000 -1.70658 0.00000 -0.16878 0.00000
|
|
151 18F-2 0.00000 0.29357 0.00000 -0.27932 0.00000
|
|
152 18F+3 1.07090 0.00000 -0.35046 0.00000 -1.56387
|
|
153 18F-3 -1.01071 0.00000 0.24434 0.00000 -0.74018
|
|
154 19G 0 -0.00255 0.00000 -0.00598 0.00000 0.00248
|
|
155 19G+1 0.00000 0.00066 0.00000 0.00019 0.00000
|
|
156 19G-1 0.00000 0.00360 0.00000 0.00392 0.00000
|
|
157 19G+2 -0.00327 0.00000 -0.00798 0.00000 0.00359
|
|
158 19G-2 -0.00052 0.00000 -0.00017 0.00000 0.00284
|
|
159 19G+3 0.00000 0.00351 0.00000 -0.00635 0.00000
|
|
160 19G-3 0.00000 0.00237 0.00000 -0.00051 0.00000
|
|
161 19G+4 -0.00874 0.00000 -0.01228 0.00000 -0.00374
|
|
162 19G-4 0.00247 0.00000 -0.00195 0.00000 0.00498
|
|
163 20G 0 -0.00315 0.00000 -0.01335 0.00000 -0.03266
|
|
164 20G+1 0.00000 -0.00793 0.00000 0.00623 0.00000
|
|
165 20G-1 0.00000 -0.12006 0.00000 -0.02673 0.00000
|
|
166 20G+2 -0.00510 0.00000 -0.02362 0.00000 -0.04292
|
|
167 20G-2 0.02830 0.00000 0.00348 0.00000 -0.05354
|
|
168 20G+3 0.00000 -0.03299 0.00000 0.06214 0.00000
|
|
169 20G-3 0.00000 -0.10097 0.00000 0.00913 0.00000
|
|
170 20G+4 0.03965 0.00000 -0.01504 0.00000 0.02366
|
|
171 20G-4 0.04851 0.00000 0.01706 0.00000 -0.12408
|
|
172 21H 0 0.00000 0.00879 0.00000 -0.00115 0.00000
|
|
173 21H+1 -0.00228 0.00000 -0.00036 0.00000 0.00182
|
|
174 21H-1 -0.00062 0.00000 -0.00417 0.00000 -0.00245
|
|
175 21H+2 0.00000 0.01251 0.00000 0.00013 0.00000
|
|
176 21H-2 0.00000 -0.00269 0.00000 0.00267 0.00000
|
|
177 21H+3 -0.00602 0.00000 -0.00050 0.00000 0.00593
|
|
178 21H-3 0.00277 0.00000 -0.00367 0.00000 -0.00025
|
|
179 21H+4 0.00000 0.01225 0.00000 0.00524 0.00000
|
|
180 21H-4 0.00000 -0.00400 0.00000 0.00599 0.00000
|
|
181 21H+5 -0.00553 0.00000 0.00035 0.00000 0.01415
|
|
182 21H-5 0.01128 0.00000 -0.00282 0.00000 0.00597
|
|
183 3 H 1S 0.01116 0.00000 -0.00459 0.00000 0.01133
|
|
184 2S 0.73493 0.00000 -1.95920 0.00000 0.67652
|
|
185 3S -10.01619 0.00000 21.90243 0.00000 -7.36293
|
|
186 4S -7.02397 0.00000 18.37889 0.00000 -6.07568
|
|
187 5S -0.37679 0.00000 -0.57650 0.00000 -0.33239
|
|
188 6PX 0.00706 0.00000 -0.00821 0.00000 0.02739
|
|
189 6PY -0.00397 0.00000 0.00378 0.00000 0.00927
|
|
190 6PZ 0.00000 -0.00423 0.00000 0.00481 0.00000
|
|
191 7PX -0.01985 0.00000 -0.14077 0.00000 -0.11946
|
|
192 7PY -0.02481 0.00000 0.11890 0.00000 -0.07653
|
|
193 7PZ 0.00000 0.00642 0.00000 -0.11093 0.00000
|
|
194 8PX -2.88767 0.00000 8.14271 0.00000 -2.02928
|
|
195 8PY 3.46923 0.00000 -5.70703 0.00000 2.63228
|
|
196 8PZ 0.00000 0.43987 0.00000 2.16653 0.00000
|
|
197 9PX -2.41156 0.00000 6.98319 0.00000 -1.90097
|
|
198 9PY 2.82094 0.00000 -5.20103 0.00000 2.97686
|
|
199 9PZ 0.00000 0.16750 0.00000 1.49502 0.00000
|
|
200 10D 0 0.00361 0.00000 0.07556 0.00000 -0.00772
|
|
201 10D+1 0.00000 -0.03816 0.00000 -0.05634 0.00000
|
|
202 10D-1 0.00000 0.00158 0.00000 0.07764 0.00000
|
|
203 10D+2 -0.03961 0.00000 -0.02681 0.00000 0.03992
|
|
204 10D-2 -0.02847 0.00000 0.07843 0.00000 -0.01386
|
|
205 11D 0 0.14153 0.00000 -0.67918 0.00000 0.14350
|
|
206 11D+1 0.00000 0.21399 0.00000 0.42117 0.00000
|
|
207 11D-1 0.00000 -0.02567 0.00000 -0.48768 0.00000
|
|
208 11D+2 0.13431 0.00000 0.30712 0.00000 -0.27095
|
|
209 11D-2 0.41234 0.00000 -0.88590 0.00000 0.25111
|
|
210 12D 0 0.67223 0.00000 -1.45885 0.00000 0.66917
|
|
211 12D+1 0.00000 0.29875 0.00000 1.06582 0.00000
|
|
212 12D-1 0.00000 0.01019 0.00000 -0.90722 0.00000
|
|
213 12D+2 0.38820 0.00000 0.84044 0.00000 0.86316
|
|
214 12D-2 1.23916 0.00000 -2.43417 0.00000 1.25443
|
|
215 13F 0 0.00000 0.01798 0.00000 -0.00318 0.00000
|
|
216 13F+1 0.02228 0.00000 0.01695 0.00000 0.00050
|
|
217 13F-1 -0.02045 0.00000 0.02041 0.00000 -0.03091
|
|
218 13F+2 0.00000 -0.01667 0.00000 0.02017 0.00000
|
|
219 13F-2 0.00000 -0.00457 0.00000 0.03361 0.00000
|
|
220 13F+3 -0.01544 0.00000 -0.00723 0.00000 0.01374
|
|
221 13F-3 0.03488 0.00000 -0.05365 0.00000 -0.00159
|
|
222 14F 0 0.00000 -0.20346 0.00000 -0.33496 0.00000
|
|
223 14F+1 -0.04593 0.00000 -0.49170 0.00000 0.09732
|
|
224 14F-1 -0.00453 0.00000 0.13388 0.00000 0.11649
|
|
225 14F+2 0.00000 0.14347 0.00000 -0.00383 0.00000
|
|
226 14F-2 0.00000 -0.06880 0.00000 -0.67168 0.00000
|
|
227 14F+3 0.37774 0.00000 -0.15141 0.00000 0.06802
|
|
228 14F-3 -0.12551 0.00000 -0.25612 0.00000 0.22090
|
|
229 15G 0 -0.00263 0.00000 0.00706 0.00000 -0.00395
|
|
230 15G+1 0.00000 -0.00380 0.00000 -0.01873 0.00000
|
|
231 15G-1 0.00000 0.00503 0.00000 0.01281 0.00000
|
|
232 15G+2 -0.00670 0.00000 -0.00188 0.00000 -0.00116
|
|
233 15G-2 -0.00563 0.00000 0.01255 0.00000 -0.00652
|
|
234 15G+3 0.00000 -0.00560 0.00000 -0.00367 0.00000
|
|
235 15G-3 0.00000 -0.00753 0.00000 -0.01823 0.00000
|
|
236 15G+4 0.01237 0.00000 -0.01895 0.00000 0.01431
|
|
237 15G-4 -0.01382 0.00000 -0.01766 0.00000 -0.00114
|
|
81 82 83 84 85
|
|
V V V V V
|
|
Eigenvalues -- 3.78514 3.84817 3.85279 3.85868 4.00328
|
|
1 1 C 1S 0.00000 0.00000 0.01487 0.00196 -0.10791
|
|
2 2S 0.00000 0.00000 0.01786 0.00043 0.02257
|
|
3 3S 0.00000 0.00000 0.28090 0.06278 -1.08222
|
|
4 4S 0.00000 0.00000 -1.50856 -0.29119 -0.31857
|
|
5 5S 0.00000 0.00000 -1.07719 -1.56635 30.12866
|
|
6 6S 0.00000 0.00000 -0.64225 -0.23512 5.21564
|
|
7 7PX 0.00000 0.00000 -0.00853 -0.01036 0.00085
|
|
8 7PY 0.00000 0.00000 0.05034 -0.00794 0.01320
|
|
9 7PZ 0.00710 -0.00841 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 -0.13050 -0.77791 0.74786
|
|
11 8PY 0.00000 0.00000 0.61571 1.09763 -0.17501
|
|
12 8PZ -0.05480 -0.01671 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.16462 4.86555 -7.75229
|
|
14 9PY 0.00000 0.00000 0.54712 -5.62997 0.27174
|
|
15 9PZ -0.24969 -0.72205 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 1.67125 2.99253 -4.97544
|
|
17 10PY 0.00000 0.00000 -1.44335 -4.22294 -1.23878
|
|
18 10PZ 0.09996 0.09331 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.20678 0.12995 -0.34257
|
|
20 11PY 0.00000 0.00000 -0.11327 -0.22393 0.22024
|
|
21 11PZ 0.08166 0.03033 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00020 -0.01217 0.04521
|
|
23 12D+1 -0.00347 0.00078 0.00000 0.00000 0.00000
|
|
24 12D-1 0.01502 0.00439 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 -0.00290 0.01441 0.00769
|
|
26 12D-2 0.00000 0.00000 -0.00021 -0.00296 0.01706
|
|
27 13D 0 0.00000 0.00000 -0.00173 0.16354 -0.04565
|
|
28 13D+1 0.11790 -0.04944 0.00000 0.00000 0.00000
|
|
29 13D-1 -0.24753 -0.11884 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 -0.02360 -0.06939 0.19631
|
|
31 13D-2 0.00000 0.00000 0.02726 0.03198 0.26642
|
|
32 14D 0 0.00000 0.00000 0.54187 0.05337 -5.01846
|
|
33 14D+1 -1.37920 0.44407 0.00000 0.00000 0.00000
|
|
34 14D-1 2.66196 -0.54700 0.00000 0.00000 0.00000
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35 14D+2 0.00000 0.00000 -0.20666 -2.97579 -1.78417
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36 14D-2 0.00000 0.00000 0.21822 1.25556 -6.40556
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37 15D 0 0.00000 0.00000 0.34877 0.18321 -1.90240
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38 15D+1 -0.39187 0.07336 0.00000 0.00000 0.00000
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39 15D-1 0.48396 -0.77746 0.00000 0.00000 0.00000
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40 15D+2 0.00000 0.00000 -0.93781 -1.47634 -0.83751
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41 15D-2 0.00000 0.00000 0.28739 0.99320 -2.05217
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42 16F 0 0.03093 -0.05674 0.00000 0.00000 0.00000
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43 16F+1 0.00000 0.00000 -0.09336 0.06749 -0.10504
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44 16F-1 0.00000 0.00000 -0.00647 0.04350 -0.03405
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45 16F+2 -0.03007 0.02452 0.00000 0.00000 0.00000
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46 16F-2 -0.01752 0.05264 0.00000 0.00000 0.00000
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47 16F+3 0.00000 0.00000 -0.00315 0.00973 -0.01725
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48 16F-3 0.00000 0.00000 0.02902 -0.03399 -0.09284
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49 17F 0 -0.17734 0.50766 0.00000 0.00000 0.00000
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50 17F+1 0.00000 0.00000 0.73376 -0.60068 1.10335
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51 17F-1 0.00000 0.00000 0.02845 -0.24252 0.28575
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52 17F+2 0.30301 -0.08509 0.00000 0.00000 0.00000
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53 17F-2 0.14538 -0.42035 0.00000 0.00000 0.00000
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54 17F+3 0.00000 0.00000 0.02694 -0.17731 0.22566
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55 17F-3 0.00000 0.00000 -0.25771 0.26283 1.43320
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56 18F 0 -0.41734 -0.45512 0.00000 0.00000 0.00000
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57 18F+1 0.00000 0.00000 -0.91213 -0.47042 0.27507
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58 18F-1 0.00000 0.00000 -0.24558 1.29113 0.45498
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59 18F+2 0.68713 -0.66457 0.00000 0.00000 0.00000
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60 18F-2 -1.10093 1.14128 0.00000 0.00000 0.00000
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61 18F+3 0.00000 0.00000 0.26531 0.28353 0.04973
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62 18F-3 0.00000 0.00000 -0.15210 -0.56885 1.92309
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63 19G 0 0.00000 0.00000 0.09062 0.02565 0.01755
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64 19G+1 -0.04541 -0.02428 0.00000 0.00000 0.00000
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65 19G-1 -0.04155 -0.11821 0.00000 0.00000 0.00000
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66 19G+2 0.00000 0.00000 -0.00949 -0.05048 -0.02711
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67 19G-2 0.00000 0.00000 0.00442 0.07730 0.09012
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68 19G+3 0.07298 -0.03707 0.00000 0.00000 0.00000
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69 19G-3 -0.04304 -0.00263 0.00000 0.00000 0.00000
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70 19G+4 0.00000 0.00000 0.03613 0.04764 -0.00583
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71 19G-4 0.00000 0.00000 -0.01427 0.02607 -0.01058
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72 20G 0 0.00000 0.00000 -0.82325 -0.14889 0.60043
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73 20G+1 0.70697 0.06645 0.00000 0.00000 0.00000
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74 20G-1 -0.11012 1.13736 0.00000 0.00000 0.00000
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75 20G+2 0.00000 0.00000 0.07375 0.76999 0.58432
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76 20G-2 0.00000 0.00000 -0.06177 -0.76912 -0.10744
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77 20G+3 -0.55090 0.33325 0.00000 0.00000 0.00000
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78 20G-3 0.56961 -0.05523 0.00000 0.00000 0.00000
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79 20G+4 0.00000 0.00000 -0.45609 0.09867 -0.19571
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80 20G-4 0.00000 0.00000 0.22053 0.11980 -0.15702
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81 21H 0 0.04687 0.01073 0.00000 0.00000 0.00000
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82 21H+1 0.00000 0.00000 0.02203 0.00677 -0.02234
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83 21H-1 0.00000 0.00000 0.01803 -0.04728 -0.01651
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84 21H+2 -0.03043 0.04685 0.00000 0.00000 0.00000
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85 21H-2 0.08526 -0.04024 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 -0.01606 0.00009 -0.02278
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87 21H-3 0.00000 0.00000 0.03443 -0.01572 -0.07775
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88 21H+4 -0.05604 0.05619 0.00000 0.00000 0.00000
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89 21H-4 -0.00753 -0.00804 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.02274 -0.04020 0.07468
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91 21H-5 0.00000 0.00000 -0.02243 -0.01898 -0.08595
|
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92 2 O 1S 0.00000 0.00000 -0.00493 0.00828 -0.02355
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93 2S 0.00000 0.00000 -0.01505 0.00297 0.04089
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94 3S 0.00000 0.00000 -0.12235 0.07773 -0.06186
|
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95 4S 0.00000 0.00000 0.53952 0.14687 1.46790
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96 5S 0.00000 0.00000 -0.05839 -4.77203 -9.56886
|
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97 6S 0.00000 0.00000 -0.37898 -3.30569 -7.79047
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|
98 7PX 0.00000 0.00000 -0.00107 0.01429 0.01130
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99 7PY 0.00000 0.00000 -0.01718 -0.03775 -0.01663
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|
100 7PZ -0.01119 -0.02830 0.00000 0.00000 0.00000
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|
101 8PX 0.00000 0.00000 0.01199 0.01693 0.04697
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|
102 8PY 0.00000 0.00000 -0.01076 0.05853 0.20674
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|
103 8PZ -0.00616 0.00269 0.00000 0.00000 0.00000
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|
104 9PX 0.00000 0.00000 -0.11377 0.27515 0.07974
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|
105 9PY 0.00000 0.00000 0.23603 -1.49603 -2.01529
|
|
106 9PZ -0.30589 -0.61102 0.00000 0.00000 0.00000
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107 10PX 0.00000 0.00000 0.14607 -0.73778 -1.74448
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108 10PY 0.00000 0.00000 0.69875 -2.13344 -6.36314
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109 10PZ 2.18931 -0.54423 0.00000 0.00000 0.00000
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|
110 11PX 0.00000 0.00000 -0.18312 -0.09076 -0.08684
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111 11PY 0.00000 0.00000 0.02764 -0.17956 -0.77876
|
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112 11PZ 0.02805 -0.12626 0.00000 0.00000 0.00000
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113 12D 0 0.00000 0.00000 -0.00041 0.00079 0.02031
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114 12D+1 -0.00066 -0.00103 0.00000 0.00000 0.00000
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|
115 12D-1 0.01509 -0.00937 0.00000 0.00000 0.00000
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116 12D+2 0.00000 0.00000 -0.00929 0.00710 0.00306
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|
117 12D-2 0.00000 0.00000 0.00591 -0.00195 -0.00576
|
|
118 13D 0 0.00000 0.00000 -0.00248 -0.02266 -0.05951
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|
119 13D+1 0.01419 -0.00621 0.00000 0.00000 0.00000
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|
120 13D-1 -0.03699 0.05455 0.00000 0.00000 0.00000
|
|
121 13D+2 0.00000 0.00000 0.00534 -0.02989 -0.02147
|
|
122 13D-2 0.00000 0.00000 -0.01027 -0.00051 0.01398
|
|
123 14D 0 0.00000 0.00000 -0.05319 0.32777 0.96766
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|
124 14D+1 -0.03132 -0.00888 0.00000 0.00000 0.00000
|
|
125 14D-1 0.29125 -0.59171 0.00000 0.00000 0.00000
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|
126 14D+2 0.00000 0.00000 -0.29837 0.64733 0.90548
|
|
127 14D-2 0.00000 0.00000 0.07837 0.06361 -0.15755
|
|
128 15D 0 0.00000 0.00000 -0.76637 0.32099 0.95029
|
|
129 15D+1 -0.30793 0.56691 0.00000 0.00000 0.00000
|
|
130 15D-1 1.53264 0.29477 0.00000 0.00000 0.00000
|
|
131 15D+2 0.00000 0.00000 -0.53546 -0.11826 1.27739
|
|
132 15D-2 0.00000 0.00000 0.09046 -0.88306 -1.17684
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|
133 16F 0 -0.00827 -0.00721 0.00000 0.00000 0.00000
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|
134 16F+1 0.00000 0.00000 -0.00104 -0.00017 -0.00414
|
|
135 16F-1 0.00000 0.00000 -0.01257 -0.01569 0.00546
|
|
136 16F+2 -0.01194 -0.01951 0.00000 0.00000 0.00000
|
|
137 16F-2 0.00777 -0.00125 0.00000 0.00000 0.00000
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|
138 16F+3 0.00000 0.00000 -0.00519 0.01028 0.00807
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|
139 16F-3 0.00000 0.00000 -0.01390 -0.00462 -0.00814
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|
140 17F 0 0.04286 0.04965 0.00000 0.00000 0.00000
|
|
141 17F+1 0.00000 0.00000 0.01168 0.00219 0.02559
|
|
142 17F-1 0.00000 0.00000 0.06076 0.10544 0.00410
|
|
143 17F+2 0.05548 0.11777 0.00000 0.00000 0.00000
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144 17F-2 -0.03933 0.01080 0.00000 0.00000 0.00000
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|
145 17F+3 0.00000 0.00000 0.02823 -0.05950 -0.03206
|
|
146 17F-3 0.00000 0.00000 0.06774 0.04821 0.09467
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|
147 18F 0 -0.58253 -0.06477 0.00000 0.00000 0.00000
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|
148 18F+1 0.00000 0.00000 0.01888 0.03134 -0.02778
|
|
149 18F-1 0.00000 0.00000 -0.70651 -0.05904 0.86653
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|
150 18F+2 -0.82062 -0.50137 0.00000 0.00000 0.00000
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|
151 18F-2 -0.07758 0.28988 0.00000 0.00000 0.00000
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|
152 18F+3 0.00000 0.00000 -0.25197 0.65297 0.56064
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|
153 18F-3 0.00000 0.00000 -0.58600 -0.12297 0.28679
|
|
154 19G 0 0.00000 0.00000 -0.00154 0.00577 0.00092
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|
155 19G+1 -0.00689 0.00281 0.00000 0.00000 0.00000
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|
156 19G-1 0.00559 0.00660 0.00000 0.00000 0.00000
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157 19G+2 0.00000 0.00000 -0.00810 -0.00025 -0.00168
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|
158 19G-2 0.00000 0.00000 -0.00101 -0.00131 -0.00527
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159 19G+3 -0.00606 0.00671 0.00000 0.00000 0.00000
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|
160 19G-3 0.00288 0.00587 0.00000 0.00000 0.00000
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|
161 19G+4 0.00000 0.00000 -0.00242 -0.00863 -0.00370
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|
162 19G-4 0.00000 0.00000 0.00178 -0.00867 0.00117
|
|
163 20G 0 0.00000 0.00000 0.01388 -0.06453 -0.03587
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|
164 20G+1 0.05344 -0.02432 0.00000 0.00000 0.00000
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|
165 20G-1 -0.05697 -0.02015 0.00000 0.00000 0.00000
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|
166 20G+2 0.00000 0.00000 0.05716 -0.02941 -0.03493
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|
167 20G-2 0.00000 0.00000 0.00924 0.01059 0.04381
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|
168 20G+3 0.05967 -0.06004 0.00000 0.00000 0.00000
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|
169 20G-3 -0.03787 -0.01666 0.00000 0.00000 0.00000
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|
170 20G+4 0.00000 0.00000 0.00811 0.04174 -0.03475
|
|
171 20G-4 0.00000 0.00000 -0.01206 0.06367 0.00310
|
|
172 21H 0 0.00558 0.00102 0.00000 0.00000 0.00000
|
|
173 21H+1 0.00000 0.00000 0.00108 0.00086 0.00202
|
|
174 21H-1 0.00000 0.00000 0.00742 0.00032 -0.01066
|
|
175 21H+2 0.00799 0.00378 0.00000 0.00000 0.00000
|
|
176 21H-2 0.00221 -0.00087 0.00000 0.00000 0.00000
|
|
177 21H+3 0.00000 0.00000 0.00301 0.00048 0.00358
|
|
178 21H-3 0.00000 0.00000 0.00669 0.00040 -0.01029
|
|
179 21H+4 0.00704 0.00949 0.00000 0.00000 0.00000
|
|
180 21H-4 0.00266 -0.00086 0.00000 0.00000 0.00000
|
|
181 21H+5 0.00000 0.00000 0.00197 -0.01111 -0.00447
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|
182 21H-5 0.00000 0.00000 0.00508 0.00026 -0.01155
|
|
183 3 H 1S 0.00000 0.00000 -0.00578 -0.00376 -0.01970
|
|
184 2S 0.00000 0.00000 0.20859 -0.07233 1.98089
|
|
185 3S 0.00000 0.00000 0.96916 6.50146 -15.72893
|
|
186 4S 0.00000 0.00000 1.99956 4.16001 -10.65961
|
|
187 5S 0.00000 0.00000 0.05733 -0.03578 -0.44318
|
|
188 6PX 0.00000 0.00000 -0.00112 -0.00556 -0.00280
|
|
189 6PY 0.00000 0.00000 0.00018 -0.01921 0.00817
|
|
190 6PZ -0.00555 0.00661 0.00000 0.00000 0.00000
|
|
191 7PX 0.00000 0.00000 0.02442 -0.00446 0.20002
|
|
192 7PY 0.00000 0.00000 0.01995 0.13972 -0.13683
|
|
193 7PZ 0.09292 -0.06392 0.00000 0.00000 0.00000
|
|
194 8PX 0.00000 0.00000 -0.13288 2.07620 -6.43628
|
|
195 8PY 0.00000 0.00000 -0.53227 -2.27436 3.74457
|
|
196 8PZ -1.86004 0.93908 0.00000 0.00000 0.00000
|
|
197 9PX 0.00000 0.00000 0.05504 1.17527 -5.39038
|
|
198 9PY 0.00000 0.00000 -0.66621 -1.17164 3.11527
|
|
199 9PZ -1.21572 0.59179 0.00000 0.00000 0.00000
|
|
200 10D 0 0.00000 0.00000 0.01702 -0.01279 -0.02883
|
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201 10D+1 0.07078 -0.02719 0.00000 0.00000 0.00000
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|
202 10D-1 -0.01902 -0.00240 0.00000 0.00000 0.00000
|
|
203 10D+2 0.00000 0.00000 0.03163 -0.02649 0.06465
|
|
204 10D-2 0.00000 0.00000 0.00488 0.02446 -0.04271
|
|
205 11D 0 0.00000 0.00000 -0.09422 -0.00655 0.34373
|
|
206 11D+1 -0.45717 0.18274 0.00000 0.00000 0.00000
|
|
207 11D-1 0.15312 -0.01364 0.00000 0.00000 0.00000
|
|
208 11D+2 0.00000 0.00000 -0.21178 0.19728 -0.50712
|
|
209 11D-2 0.00000 0.00000 -0.06158 -0.26031 0.50354
|
|
210 12D 0 0.00000 0.00000 -0.26375 -0.58954 1.07874
|
|
211 12D+1 -0.84350 0.46692 0.00000 0.00000 0.00000
|
|
212 12D-1 0.92795 -0.29401 0.00000 0.00000 0.00000
|
|
213 12D+2 0.00000 0.00000 -0.27520 -0.25384 -1.25484
|
|
214 12D-2 0.00000 0.00000 0.12361 -0.58944 1.96176
|
|
215 13F 0 -0.05681 -0.03544 0.00000 0.00000 0.00000
|
|
216 13F+1 0.00000 0.00000 -0.02565 -0.03258 0.03024
|
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217 13F-1 0.00000 0.00000 -0.05556 0.00598 0.00732
|
|
218 13F+2 0.02445 -0.01614 0.00000 0.00000 0.00000
|
|
219 13F-2 0.03164 0.02988 0.00000 0.00000 0.00000
|
|
220 13F+3 0.00000 0.00000 -0.01089 -0.00753 0.03140
|
|
221 13F-3 0.00000 0.00000 -0.00148 0.00915 0.02657
|
|
222 14F 0 0.68169 0.14980 0.00000 0.00000 0.00000
|
|
223 14F+1 0.00000 0.00000 0.13574 0.08710 0.12192
|
|
224 14F-1 0.00000 0.00000 0.49391 0.06504 -0.21794
|
|
225 14F+2 -0.22978 0.18487 0.00000 0.00000 0.00000
|
|
226 14F-2 0.13063 -0.35745 0.00000 0.00000 0.00000
|
|
227 14F+3 0.00000 0.00000 -0.03429 -0.01163 -0.32692
|
|
228 14F-3 0.00000 0.00000 0.10202 -0.17705 0.38097
|
|
229 15G 0 0.00000 0.00000 0.00654 0.01239 -0.00585
|
|
230 15G+1 0.01243 -0.00548 0.00000 0.00000 0.00000
|
|
231 15G-1 -0.01393 0.00652 0.00000 0.00000 0.00000
|
|
232 15G+2 0.00000 0.00000 -0.00248 -0.00281 0.01175
|
|
233 15G-2 0.00000 0.00000 0.00773 0.01130 -0.01039
|
|
234 15G+3 0.01735 -0.00071 0.00000 0.00000 0.00000
|
|
235 15G-3 0.01240 -0.00441 0.00000 0.00000 0.00000
|
|
236 15G+4 0.00000 0.00000 0.00424 0.00176 0.01083
|
|
237 15G-4 0.00000 0.00000 0.00606 0.00260 0.02467
|
|
86 87 88 89 90
|
|
V V V V V
|
|
Eigenvalues -- 4.04482 4.07214 4.21387 4.22409 4.30190
|
|
1 1 C 1S 0.00000 -0.06540 -0.06516 0.00000 -0.04226
|
|
2 2S 0.00000 0.04479 -0.04358 0.00000 0.06505
|
|
3 3S 0.00000 -0.45705 -1.01955 0.00000 -0.20843
|
|
4 4S 0.00000 -0.74980 1.88515 0.00000 -1.62714
|
|
5 5S 0.00000 22.17977 15.16881 0.00000 18.39998
|
|
6 6S 0.00000 3.90505 2.23358 0.00000 3.18181
|
|
7 7PX 0.00000 0.02582 -0.00677 0.00000 0.01211
|
|
8 7PY 0.00000 -0.02115 -0.01733 0.00000 0.05594
|
|
9 7PZ 0.04310 0.00000 0.00000 -0.00093 0.00000
|
|
10 8PX 0.00000 0.02796 0.56861 0.00000 -0.14331
|
|
11 8PY 0.00000 1.39936 -0.31879 0.00000 1.10844
|
|
12 8PZ 0.35182 0.00000 0.00000 -0.08592 0.00000
|
|
13 9PX 0.00000 2.50087 -8.44312 0.00000 0.48207
|
|
14 9PY 0.00000 -15.56118 1.76755 0.00000 -7.88143
|
|
15 9PZ -1.07510 0.00000 0.00000 -0.28756 0.00000
|
|
16 10PX 0.00000 -0.47589 -5.49456 0.00000 -1.01574
|
|
17 10PY 0.00000 -7.85863 2.78827 0.00000 -5.02040
|
|
18 10PZ -1.33447 0.00000 0.00000 -0.14201 0.00000
|
|
19 11PX 0.00000 -0.12060 -0.11610 0.00000 -0.19855
|
|
20 11PY 0.00000 0.07517 0.00945 0.00000 0.01461
|
|
21 11PZ 0.12483 0.00000 0.00000 0.00383 0.00000
|
|
22 12D 0 0.00000 0.01982 -0.01495 0.00000 0.02851
|
|
23 12D+1 -0.06112 0.00000 0.00000 0.03156 0.00000
|
|
24 12D-1 0.01169 0.00000 0.00000 0.01983 0.00000
|
|
25 12D+2 0.00000 0.03890 0.02366 0.00000 0.03166
|
|
26 12D-2 0.00000 -0.01283 0.06638 0.00000 0.00567
|
|
27 13D 0 0.00000 0.07429 0.62814 0.00000 -0.08512
|
|
28 13D+1 0.83884 0.00000 0.00000 -0.36047 0.00000
|
|
29 13D-1 -0.26563 0.00000 0.00000 -0.29383 0.00000
|
|
30 13D+2 0.00000 0.37027 -0.36110 0.00000 0.07466
|
|
31 13D-2 0.00000 -0.12108 -0.31515 0.00000 0.02586
|
|
32 14D 0 0.00000 -2.81729 -2.97437 0.00000 -2.03853
|
|
33 14D+1 -0.86807 0.00000 0.00000 -0.53517 0.00000
|
|
34 14D-1 1.36396 0.00000 0.00000 1.25609 0.00000
|
|
35 14D+2 0.00000 -8.06516 2.35171 0.00000 -4.74071
|
|
36 14D-2 0.00000 1.41580 -1.76849 0.00000 -0.96181
|
|
37 15D 0 0.00000 -1.17246 -0.60214 0.00000 -0.89064
|
|
38 15D+1 0.57611 0.00000 0.00000 -0.20864 0.00000
|
|
39 15D-1 0.27829 0.00000 0.00000 0.13097 0.00000
|
|
40 15D+2 0.00000 -1.84054 0.86555 0.00000 -1.08062
|
|
41 15D-2 0.00000 -0.24724 -0.96957 0.00000 -0.14896
|
|
42 16F 0 -0.00104 0.00000 0.00000 0.03232 0.00000
|
|
43 16F+1 0.00000 0.03460 -0.02098 0.00000 0.01955
|
|
44 16F-1 0.00000 -0.07419 0.02832 0.00000 -0.00924
|
|
45 16F+2 -0.00381 0.00000 0.00000 -0.03513 0.00000
|
|
46 16F-2 -0.01580 0.00000 0.00000 -0.04765 0.00000
|
|
47 16F+3 0.00000 -0.03635 0.00994 0.00000 -0.02110
|
|
48 16F-3 0.00000 -0.09704 -0.07111 0.00000 -0.09593
|
|
49 17F 0 0.00534 0.00000 0.00000 -0.20279 0.00000
|
|
50 17F+1 0.00000 -0.41088 0.49913 0.00000 -0.12974
|
|
51 17F-1 0.00000 1.09237 -0.33788 0.00000 0.39795
|
|
52 17F+2 0.05149 0.00000 0.00000 0.36975 0.00000
|
|
53 17F-2 0.08712 0.00000 0.00000 0.39689 0.00000
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59 18F+2 0.49523 0.00000 0.00000 -0.24877 0.00000
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60 18F-2 0.28095 0.00000 0.00000 -0.30102 0.00000
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74 20G-1 0.26228 0.00000 0.00000 0.32674 0.00000
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76 20G-2 0.00000 0.33602 0.28303 0.00000 0.05964
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93 2S 0.00000 0.07139 0.03121 0.00000 0.00230
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95 4S 0.00000 3.41077 0.60338 0.00000 3.38118
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96 5S 0.00000 -17.88516 -1.58574 0.00000 -10.99662
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97 6S 0.00000 -15.54345 -1.16548 0.00000 -11.03244
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98 7PX 0.00000 0.00593 -0.03142 0.00000 -0.02992
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99 7PY 0.00000 -0.05052 0.02268 0.00000 -0.09627
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100 7PZ -0.00788 0.00000 0.00000 -0.03893 0.00000
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101 8PX 0.00000 -0.05294 -0.09560 0.00000 -0.03089
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102 8PY 0.00000 0.41997 0.14456 0.00000 0.05831
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103 8PZ -0.07865 0.00000 0.00000 -0.06708 0.00000
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104 9PX 0.00000 0.26886 -0.30000 0.00000 -0.48747
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105 9PY 0.00000 -4.02742 -0.28526 0.00000 -1.67980
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106 9PZ 0.09295 0.00000 0.00000 -0.57924 0.00000
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107 10PX 0.00000 0.45490 1.55864 0.00000 -0.01888
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108 10PY 0.00000 -13.89159 -2.02991 0.00000 -9.36819
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109 10PZ 1.90398 0.00000 0.00000 1.08130 0.00000
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110 11PX 0.00000 0.07600 0.21528 0.00000 0.18843
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111 11PY 0.00000 -1.81678 -0.06800 0.00000 -1.18063
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112 11PZ 0.13619 0.00000 0.00000 0.12525 0.00000
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114 12D+1 0.00098 0.00000 0.00000 0.02193 0.00000
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115 12D-1 0.00371 0.00000 0.00000 -0.00222 0.00000
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116 12D+2 0.00000 0.02382 0.01097 0.00000 0.02210
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117 12D-2 0.00000 -0.00404 0.00535 0.00000 -0.00803
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118 13D 0 0.00000 -0.04153 0.01431 0.00000 -0.04655
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119 13D+1 0.00201 0.00000 0.00000 -0.06328 0.00000
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120 13D-1 -0.02297 0.00000 0.00000 0.04305 0.00000
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121 13D+2 0.00000 -0.11133 -0.02469 0.00000 -0.14230
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122 13D-2 0.00000 -0.01482 0.00886 0.00000 0.05628
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123 14D 0 0.00000 1.04830 -0.01021 0.00000 0.50937
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124 14D+1 0.02926 0.00000 0.00000 0.53495 0.00000
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125 14D-1 0.21571 0.00000 0.00000 -0.33990 0.00000
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126 14D+2 0.00000 2.22173 0.45866 0.00000 1.40267
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127 14D-2 0.00000 0.09048 -0.00131 0.00000 -0.53609
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128 15D 0 0.00000 1.70237 0.52538 0.00000 0.93776
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129 15D+1 0.07608 0.00000 0.00000 0.05706 0.00000
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130 15D-1 1.17448 0.00000 0.00000 1.17078 0.00000
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131 15D+2 0.00000 3.53360 0.75278 0.00000 1.67265
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132 15D-2 0.00000 0.31302 1.39394 0.00000 0.19152
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133 16F 0 0.00520 0.00000 0.00000 -0.01447 0.00000
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134 16F+1 0.00000 0.00979 -0.00550 0.00000 -0.00657
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135 16F-1 0.00000 -0.01277 -0.00385 0.00000 -0.02292
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136 16F+2 0.00160 0.00000 0.00000 -0.01224 0.00000
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137 16F-2 0.00012 0.00000 0.00000 0.00512 0.00000
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138 16F+3 0.00000 0.01360 -0.01765 0.00000 -0.01414
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139 16F-3 0.00000 -0.00981 0.00627 0.00000 -0.02752
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140 17F 0 -0.03819 0.00000 0.00000 0.08139 0.00000
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141 17F+1 0.00000 -0.05615 0.02757 0.00000 0.04013
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142 17F-1 0.00000 0.14043 0.03422 0.00000 0.16720
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143 17F+2 -0.01740 0.00000 0.00000 0.07216 0.00000
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144 17F-2 0.00448 0.00000 0.00000 -0.04862 0.00000
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145 17F+3 0.00000 -0.08743 0.09881 0.00000 0.09378
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146 17F-3 0.00000 0.14672 -0.03471 0.00000 0.18671
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147 18F 0 -0.14569 0.00000 0.00000 -0.55652 0.00000
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148 18F+1 0.00000 0.20289 -0.27473 0.00000 -0.11069
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149 18F-1 0.00000 0.36672 0.23334 0.00000 -0.30350
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150 18F+2 -0.40190 0.00000 0.00000 -0.45833 0.00000
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151 18F-2 0.17047 0.00000 0.00000 0.49923 0.00000
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152 18F+3 0.00000 -0.00909 -0.83641 0.00000 -0.02244
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153 18F-3 0.00000 1.15362 0.49456 0.00000 0.08144
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154 19G 0 0.00000 -0.00608 0.00326 0.00000 -0.00878
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155 19G+1 0.00451 0.00000 0.00000 0.00319 0.00000
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156 19G-1 0.00304 0.00000 0.00000 0.00357 0.00000
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157 19G+2 0.00000 -0.00930 0.00304 0.00000 -0.00794
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158 19G-2 0.00000 0.00529 0.00016 0.00000 -0.00130
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159 19G+3 0.00146 0.00000 0.00000 0.00325 0.00000
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160 19G-3 0.00205 0.00000 0.00000 0.00681 0.00000
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161 19G+4 0.00000 -0.00680 0.00045 0.00000 -0.00866
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162 19G-4 0.00000 -0.00035 0.00402 0.00000 0.00368
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163 20G 0 0.00000 -0.00443 -0.03752 0.00000 0.02625
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164 20G+1 -0.03338 0.00000 0.00000 -0.02841 0.00000
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165 20G-1 -0.05150 0.00000 0.00000 -0.01601 0.00000
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166 20G+2 0.00000 -0.00889 -0.03961 0.00000 -0.00346
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167 20G-2 0.00000 -0.05862 0.00278 0.00000 0.02331
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168 20G+3 -0.01611 0.00000 0.00000 -0.04045 0.00000
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169 20G-3 -0.04019 0.00000 0.00000 -0.04116 0.00000
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170 20G+4 0.00000 -0.07103 -0.01377 0.00000 -0.04533
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171 20G-4 0.00000 -0.04698 -0.01872 0.00000 0.00994
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172 21H 0 -0.00082 0.00000 0.00000 0.00686 0.00000
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173 21H+1 0.00000 -0.00115 0.00105 0.00000 0.00183
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174 21H-1 0.00000 -0.00176 -0.00479 0.00000 0.00825
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175 21H+2 0.00137 0.00000 0.00000 0.00812 0.00000
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176 21H-2 -0.00283 0.00000 0.00000 -0.00750 0.00000
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177 21H+3 0.00000 -0.00130 0.00312 0.00000 0.00386
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178 21H-3 0.00000 -0.00551 -0.00510 0.00000 0.00218
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179 21H+4 0.00823 0.00000 0.00000 0.00428 0.00000
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180 21H-4 -0.00502 0.00000 0.00000 -0.01285 0.00000
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181 21H+5 0.00000 0.00629 0.00653 0.00000 0.00123
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182 21H-5 0.00000 -0.01718 -0.00648 0.00000 -0.01323
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183 3 H 1S 0.00000 0.00569 -0.01848 0.00000 0.00301
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184 2S 0.00000 -0.44952 1.73759 0.00000 0.07490
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185 3S 0.00000 3.23091 -11.83965 0.00000 -0.47595
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186 4S 0.00000 -0.17690 -8.36753 0.00000 -2.24162
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187 5S 0.00000 -0.23910 -0.04033 0.00000 -0.14517
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188 6PX 0.00000 -0.00306 0.00388 0.00000 -0.00556
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189 6PY 0.00000 0.00293 -0.00228 0.00000 -0.00374
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190 6PZ 0.03333 0.00000 0.00000 -0.00796 0.00000
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191 7PX 0.00000 -0.01910 0.11617 0.00000 0.08673
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192 7PY 0.00000 0.01963 -0.11384 0.00000 0.04529
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193 7PZ -0.19212 0.00000 0.00000 0.07925 0.00000
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194 8PX 0.00000 1.47567 -3.94798 0.00000 -0.90819
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195 8PY 0.00000 -1.88531 4.05766 0.00000 -0.91636
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196 8PZ 0.53324 0.00000 0.00000 -0.84698 0.00000
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197 9PX 0.00000 0.08350 -3.38764 0.00000 -0.99153
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198 9PY 0.00000 -0.81342 3.41977 0.00000 0.31505
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199 9PZ 0.24538 0.00000 0.00000 -0.27450 0.00000
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200 10D 0 0.00000 0.00347 -0.01499 0.00000 -0.02528
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202 10D-1 -0.03598 0.00000 0.00000 -0.00590 0.00000
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203 10D+2 0.00000 -0.00449 -0.00052 0.00000 0.02737
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205 11D 0 0.00000 -0.06118 0.21138 0.00000 0.17383
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206 11D+1 -0.25809 0.00000 0.00000 -0.14340 0.00000
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207 11D-1 0.18764 0.00000 0.00000 0.06634 0.00000
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208 11D+2 0.00000 0.05352 -0.06886 0.00000 -0.24006
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209 11D-2 0.00000 -0.30922 0.70870 0.00000 -0.12257
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210 12D 0 0.00000 -0.34495 1.15536 0.00000 0.15939
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211 12D+1 0.12375 0.00000 0.00000 -0.50933 0.00000
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212 12D-1 -0.03314 0.00000 0.00000 0.06419 0.00000
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213 12D+2 0.00000 -0.45517 0.40331 0.00000 -0.71716
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214 12D-2 0.00000 -0.99543 1.85449 0.00000 -0.36399
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215 13F 0 0.01046 0.00000 0.00000 0.05834 0.00000
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216 13F+1 0.00000 -0.04995 0.00537 0.00000 0.03828
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217 13F-1 0.00000 -0.06489 -0.02434 0.00000 0.05445
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218 13F+2 0.03157 0.00000 0.00000 0.00354 0.00000
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219 13F-2 -0.05819 0.00000 0.00000 -0.05249 0.00000
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220 13F+3 0.00000 -0.00143 -0.04012 0.00000 0.03166
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221 13F-3 0.00000 0.03093 -0.01193 0.00000 0.01321
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222 14F 0 -0.02882 0.00000 0.00000 -0.34242 0.00000
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223 14F+1 0.00000 0.34847 0.26894 0.00000 -0.20866
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224 14F-1 0.00000 0.58018 -0.11030 0.00000 -0.39338
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225 14F+2 -0.26496 0.00000 0.00000 -0.14074 0.00000
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226 14F-2 0.51454 0.00000 0.00000 0.54397 0.00000
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227 14F+3 0.00000 -0.20234 0.69236 0.00000 -0.57151
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228 14F-3 0.00000 -0.40760 0.48757 0.00000 0.02196
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229 15G 0 0.00000 0.00026 -0.01754 0.00000 0.00049
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230 15G+1 0.00744 0.00000 0.00000 0.00414 0.00000
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231 15G-1 -0.00526 0.00000 0.00000 0.00244 0.00000
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232 15G+2 0.00000 0.00636 -0.00174 0.00000 0.00140
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233 15G-2 0.00000 0.00521 -0.02344 0.00000 0.00325
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234 15G+3 0.00330 0.00000 0.00000 -0.00308 0.00000
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235 15G-3 0.00955 0.00000 0.00000 0.00914 0.00000
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236 15G+4 0.00000 -0.01682 0.02571 0.00000 -0.00809
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237 15G-4 0.00000 0.00407 -0.00426 0.00000 0.01725
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|
91 92 93 94 95
|
|
V V V V V
|
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Eigenvalues -- 4.41618 4.43586 4.55797 4.57954 4.59833
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|
1 1 C 1S -0.03342 0.00000 0.00000 0.01677 0.00000
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2 2S 0.17735 0.00000 0.00000 -0.00553 0.00000
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3 3S 0.31365 0.00000 0.00000 0.20217 0.00000
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4 4S -1.21697 0.00000 0.00000 -0.47651 0.00000
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5 5S 3.61455 0.00000 0.00000 -2.10026 0.00000
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6 6S 0.03108 0.00000 0.00000 -0.31386 0.00000
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7 7PX -0.01212 0.00000 0.00000 0.02207 0.00000
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8 7PY -0.04356 0.00000 0.00000 0.00269 0.00000
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9 7PZ 0.00000 -0.01957 0.00318 0.00000 -0.02843
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10 8PX 0.08372 0.00000 0.00000 0.38088 0.00000
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11 8PY -1.32628 0.00000 0.00000 -0.05896 0.00000
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12 8PZ 0.00000 0.08746 0.33950 0.00000 -0.91273
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13 9PX -2.62513 0.00000 0.00000 0.27905 0.00000
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14 9PY 10.26956 0.00000 0.00000 -1.19423 0.00000
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15 9PZ 0.00000 -1.26138 -1.89810 0.00000 5.36878
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16 10PX -2.17417 0.00000 0.00000 0.19127 0.00000
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17 10PY 6.07192 0.00000 0.00000 -1.16131 0.00000
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18 10PZ 0.00000 0.10569 -0.82902 0.00000 2.07407
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19 11PX -0.19976 0.00000 0.00000 0.06426 0.00000
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20 11PY 0.00266 0.00000 0.00000 -0.03711 0.00000
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21 11PZ 0.00000 0.03556 -0.08231 0.00000 -0.16613
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22 12D 0 0.03287 0.00000 0.00000 -0.06607 0.00000
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23 12D+1 0.00000 -0.02086 0.05074 0.00000 -0.02741
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24 12D-1 0.00000 -0.03361 0.03319 0.00000 0.01452
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25 12D+2 -0.01196 0.00000 0.00000 0.03233 0.00000
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26 12D-2 0.00915 0.00000 0.00000 0.03957 0.00000
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27 13D 0 -0.42220 0.00000 0.00000 0.69088 0.00000
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28 13D+1 0.00000 0.28198 -0.75389 0.00000 0.51153
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29 13D-1 0.00000 0.44031 -0.25935 0.00000 -0.11237
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30 13D+2 0.00662 0.00000 0.00000 -0.44600 0.00000
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31 13D-2 0.11777 0.00000 0.00000 -0.78034 0.00000
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32 14D 0 -0.88710 0.00000 0.00000 -0.19877 0.00000
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|
33 14D+1 0.00000 -0.23130 3.50184 0.00000 -3.18825
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34 14D-1 0.00000 1.28308 -2.19840 0.00000 -0.04573
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35 14D+2 0.26015 0.00000 0.00000 1.95644 0.00000
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36 14D-2 -5.74240 0.00000 0.00000 1.72173 0.00000
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37 15D 0 -0.45202 0.00000 0.00000 0.28570 0.00000
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38 15D+1 0.00000 -0.05034 0.34307 0.00000 -0.56850
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39 15D-1 0.00000 0.30325 -0.38312 0.00000 -0.01073
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40 15D+2 0.30804 0.00000 0.00000 -0.22891 0.00000
|
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41 15D-2 -1.40189 0.00000 0.00000 0.48428 0.00000
|
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42 16F 0 0.00000 -0.04617 -0.06618 0.00000 0.16097
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43 16F+1 -0.00152 0.00000 0.00000 -0.01150 0.00000
|
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44 16F-1 0.04321 0.00000 0.00000 -0.03549 0.00000
|
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45 16F+2 0.00000 -0.04198 0.11048 0.00000 0.01922
|
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46 16F-2 0.00000 0.07494 -0.04297 0.00000 0.12615
|
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47 16F+3 -0.04653 0.00000 0.00000 0.08629 0.00000
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48 16F-3 -0.07485 0.00000 0.00000 0.00960 0.00000
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49 17F 0 0.00000 0.46483 0.56885 0.00000 -1.61778
|
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50 17F+1 0.16766 0.00000 0.00000 -0.02929 0.00000
|
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51 17F-1 -0.61180 0.00000 0.00000 0.36778 0.00000
|
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52 17F+2 0.00000 0.48447 -1.07000 0.00000 -0.24933
|
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53 17F-2 0.00000 -0.68225 0.47156 0.00000 -1.28492
|
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54 17F+3 0.53191 0.00000 0.00000 -1.04362 0.00000
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55 17F-3 0.66132 0.00000 0.00000 -0.20361 0.00000
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56 18F 0 0.00000 -0.24376 0.53838 0.00000 -1.00365
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57 18F+1 -0.03216 0.00000 0.00000 -0.02504 0.00000
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|
58 18F-1 -0.39904 0.00000 0.00000 0.36911 0.00000
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59 18F+2 0.00000 0.06296 0.07330 0.00000 -0.02689
|
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60 18F-2 0.00000 -0.50646 0.15127 0.00000 -0.87014
|
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61 18F+3 0.73855 0.00000 0.00000 0.54963 0.00000
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62 18F-3 -0.61561 0.00000 0.00000 -0.17040 0.00000
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63 19G 0 -0.04040 0.00000 0.00000 -0.02267 0.00000
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64 19G+1 0.00000 0.02154 0.02059 0.00000 0.00751
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65 19G-1 0.00000 -0.01826 0.00146 0.00000 0.01509
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66 19G+2 -0.07287 0.00000 0.00000 -0.01201 0.00000
|
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67 19G-2 -0.01245 0.00000 0.00000 -0.00406 0.00000
|
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68 19G+3 0.00000 0.03505 0.07555 0.00000 0.01900
|
|
69 19G-3 0.00000 -0.05975 -0.01996 0.00000 0.00995
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70 19G+4 0.01924 0.00000 0.00000 0.06378 0.00000
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71 19G-4 -0.06465 0.00000 0.00000 0.03345 0.00000
|
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72 20G 0 0.53903 0.00000 0.00000 0.09375 0.00000
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|
73 20G+1 0.00000 -0.19214 -0.87408 0.00000 0.59361
|
|
74 20G-1 0.00000 0.07027 0.60028 0.00000 -0.05963
|
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75 20G+2 0.73302 0.00000 0.00000 0.04152 0.00000
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76 20G-2 0.73025 0.00000 0.00000 -0.31113 0.00000
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77 20G+3 0.00000 -0.40627 -1.11981 0.00000 -0.05814
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78 20G-3 0.00000 0.55032 -0.24028 0.00000 1.06782
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79 20G+4 -1.43454 0.00000 0.00000 -0.41179 0.00000
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80 20G-4 1.35924 0.00000 0.00000 -0.75455 0.00000
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81 21H 0 0.00000 0.01605 -0.04398 0.00000 0.07390
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82 21H+1 0.00724 0.00000 0.00000 0.01441 0.00000
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83 21H-1 0.01083 0.00000 0.00000 -0.03311 0.00000
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84 21H+2 0.00000 0.01855 0.03152 0.00000 0.01372
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85 21H-2 0.00000 -0.00080 -0.05010 0.00000 0.04768
|
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86 21H+3 -0.01704 0.00000 0.00000 -0.00388 0.00000
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87 21H-3 -0.00500 0.00000 0.00000 0.01777 0.00000
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88 21H+4 0.00000 0.01010 0.06491 0.00000 -0.00242
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89 21H-4 0.00000 0.01244 0.08136 0.00000 -0.05029
|
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90 21H+5 0.15250 0.00000 0.00000 -0.06113 0.00000
|
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91 21H-5 -0.07525 0.00000 0.00000 0.10475 0.00000
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|
92 2 O 1S 0.03702 0.00000 0.00000 -0.01009 0.00000
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|
93 2S -0.03487 0.00000 0.00000 -0.00288 0.00000
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|
94 3S 0.22979 0.00000 0.00000 -0.12377 0.00000
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|
95 4S -1.71722 0.00000 0.00000 0.56435 0.00000
|
|
96 5S 5.40366 0.00000 0.00000 0.13705 0.00000
|
|
97 6S 5.63036 0.00000 0.00000 -0.57778 0.00000
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|
98 7PX -0.07625 0.00000 0.00000 -0.05281 0.00000
|
|
99 7PY 0.00442 0.00000 0.00000 -0.00720 0.00000
|
|
100 7PZ 0.00000 0.05372 -0.08352 0.00000 -0.11537
|
|
101 8PX -0.26480 0.00000 0.00000 -0.55954 0.00000
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102 8PY -0.06096 0.00000 0.00000 -0.05088 0.00000
|
|
103 8PZ 0.00000 0.51948 -0.53259 0.00000 -0.69183
|
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104 9PX -0.44230 0.00000 0.00000 1.36988 0.00000
|
|
105 9PY 0.51159 0.00000 0.00000 0.50370 0.00000
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106 9PZ 0.00000 -1.18145 0.60681 0.00000 0.74018
|
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107 10PX -1.81100 0.00000 0.00000 -0.03955 0.00000
|
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108 10PY 4.94597 0.00000 0.00000 -0.27859 0.00000
|
|
109 10PZ 0.00000 2.18442 -1.11505 0.00000 -3.13469
|
|
110 11PX 0.16197 0.00000 0.00000 0.24371 0.00000
|
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111 11PY 0.73452 0.00000 0.00000 -0.05066 0.00000
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112 11PZ 0.00000 -0.19488 0.27424 0.00000 0.23117
|
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113 12D 0 0.01438 0.00000 0.00000 0.01204 0.00000
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114 12D+1 0.00000 -0.01599 -0.02269 0.00000 -0.00596
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115 12D-1 0.00000 0.03135 -0.02460 0.00000 -0.03672
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116 12D+2 -0.01211 0.00000 0.00000 -0.00313 0.00000
|
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117 12D-2 -0.02879 0.00000 0.00000 -0.01844 0.00000
|
|
118 13D 0 -0.04504 0.00000 0.00000 -0.03496 0.00000
|
|
119 13D+1 0.00000 0.03266 0.06329 0.00000 0.00742
|
|
120 13D-1 0.00000 -0.05878 0.09664 0.00000 0.16048
|
|
121 13D+2 0.05166 0.00000 0.00000 -0.00060 0.00000
|
|
122 13D-2 0.13777 0.00000 0.00000 0.02233 0.00000
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|
123 14D 0 0.23640 0.00000 0.00000 0.24584 0.00000
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|
124 14D+1 0.00000 -0.40274 -0.63121 0.00000 -0.13258
|
|
125 14D-1 0.00000 0.57373 -0.72762 0.00000 -1.21299
|
|
126 14D+2 -0.60039 0.00000 0.00000 -0.24860 0.00000
|
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127 14D-2 -1.34263 0.00000 0.00000 -0.02842 0.00000
|
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128 15D 0 -0.43954 0.00000 0.00000 0.26727 0.00000
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|
129 15D+1 0.00000 -0.32118 -0.55621 0.00000 0.00156
|
|
130 15D-1 0.00000 1.11532 -0.23801 0.00000 -1.26704
|
|
131 15D+2 -1.61423 0.00000 0.00000 -0.10838 0.00000
|
|
132 15D-2 -0.55004 0.00000 0.00000 0.10446 0.00000
|
|
133 16F 0 0.00000 -0.01431 -0.00498 0.00000 -0.01412
|
|
134 16F+1 -0.00405 0.00000 0.00000 0.00466 0.00000
|
|
135 16F-1 0.00803 0.00000 0.00000 -0.00210 0.00000
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|
136 16F+2 0.00000 -0.01251 -0.00450 0.00000 -0.01529
|
|
137 16F-2 0.00000 -0.01302 -0.00329 0.00000 -0.00853
|
|
138 16F+3 -0.02330 0.00000 0.00000 0.02390 0.00000
|
|
139 16F-3 0.00995 0.00000 0.00000 -0.00068 0.00000
|
|
140 17F 0 0.00000 0.09930 0.01777 0.00000 0.07233
|
|
141 17F+1 0.03055 0.00000 0.00000 -0.03797 0.00000
|
|
142 17F-1 -0.06711 0.00000 0.00000 -0.00376 0.00000
|
|
143 17F+2 0.00000 0.09077 0.01446 0.00000 0.07311
|
|
144 17F-2 0.00000 0.08541 0.03480 0.00000 0.05925
|
|
145 17F+3 0.15463 0.00000 0.00000 -0.18245 0.00000
|
|
146 17F-3 -0.06545 0.00000 0.00000 0.00028 0.00000
|
|
147 18F 0 0.00000 -0.71701 0.27047 0.00000 0.47719
|
|
148 18F+1 0.16546 0.00000 0.00000 0.14584 0.00000
|
|
149 18F-1 0.27309 0.00000 0.00000 0.38122 0.00000
|
|
150 18F+2 0.00000 -0.77548 0.30886 0.00000 0.69725
|
|
151 18F-2 0.00000 -0.62785 -0.92047 0.00000 -0.13735
|
|
152 18F+3 0.31564 0.00000 0.00000 0.47229 0.00000
|
|
153 18F-3 -0.61863 0.00000 0.00000 -0.34213 0.00000
|
|
154 19G 0 0.00386 0.00000 0.00000 0.00527 0.00000
|
|
155 19G+1 0.00000 0.00089 -0.00190 0.00000 -0.00197
|
|
156 19G-1 0.00000 0.00228 -0.00450 0.00000 -0.01015
|
|
157 19G+2 0.00025 0.00000 0.00000 0.00478 0.00000
|
|
158 19G-2 0.00350 0.00000 0.00000 -0.00145 0.00000
|
|
159 19G+3 0.00000 0.00152 -0.01213 0.00000 0.00580
|
|
160 19G-3 0.00000 0.00837 -0.00113 0.00000 -0.00918
|
|
161 19G+4 -0.01157 0.00000 0.00000 -0.00548 0.00000
|
|
162 19G-4 0.00037 0.00000 0.00000 -0.00081 0.00000
|
|
163 20G 0 -0.02684 0.00000 0.00000 -0.05313 0.00000
|
|
164 20G+1 0.00000 -0.00634 0.02621 0.00000 0.01007
|
|
165 20G-1 0.00000 -0.01180 0.06356 0.00000 0.14764
|
|
166 20G+2 0.00506 0.00000 0.00000 -0.04603 0.00000
|
|
167 20G-2 0.00374 0.00000 0.00000 -0.00273 0.00000
|
|
168 20G+3 0.00000 -0.00775 0.12301 0.00000 -0.05254
|
|
169 20G-3 0.00000 -0.06151 0.03209 0.00000 0.13381
|
|
170 20G+4 0.11473 0.00000 0.00000 0.07142 0.00000
|
|
171 20G-4 0.07974 0.00000 0.00000 -0.03254 0.00000
|
|
172 21H 0 0.00000 0.01131 -0.00558 0.00000 -0.01019
|
|
173 21H+1 0.00087 0.00000 0.00000 -0.00300 0.00000
|
|
174 21H-1 -0.00194 0.00000 0.00000 -0.01181 0.00000
|
|
175 21H+2 0.00000 0.01452 -0.00794 0.00000 -0.01453
|
|
176 21H-2 0.00000 0.00628 0.00941 0.00000 0.00348
|
|
177 21H+3 0.00203 0.00000 0.00000 -0.00870 0.00000
|
|
178 21H-3 -0.00155 0.00000 0.00000 -0.00393 0.00000
|
|
179 21H+4 0.00000 0.01059 -0.00672 0.00000 -0.01536
|
|
180 21H-4 0.00000 0.01084 0.01787 0.00000 0.00418
|
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181 21H+5 -0.00141 0.00000 0.00000 -0.01518 0.00000
|
|
182 21H-5 -0.00076 0.00000 0.00000 0.01785 0.00000
|
|
183 3 H 1S 0.00038 0.00000 0.00000 0.01114 0.00000
|
|
184 2S 0.24929 0.00000 0.00000 -0.62977 0.00000
|
|
185 3S -7.86008 0.00000 0.00000 2.17280 0.00000
|
|
186 4S -7.18289 0.00000 0.00000 1.59738 0.00000
|
|
187 5S 0.37487 0.00000 0.00000 0.06648 0.00000
|
|
188 6PX -0.03171 0.00000 0.00000 -0.00437 0.00000
|
|
189 6PY -0.01168 0.00000 0.00000 0.00214 0.00000
|
|
190 6PZ 0.00000 -0.01710 0.00564 0.00000 -0.01568
|
|
191 7PX 0.35737 0.00000 0.00000 -0.05093 0.00000
|
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192 7PY 0.08875 0.00000 0.00000 -0.02769 0.00000
|
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193 7PZ 0.00000 0.11609 -0.11986 0.00000 0.18607
|
|
194 8PX -5.72263 0.00000 0.00000 1.45043 0.00000
|
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195 8PY -0.17437 0.00000 0.00000 0.44315 0.00000
|
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196 8PZ 0.00000 -0.67948 2.67874 0.00000 -3.30954
|
|
197 9PX -3.88205 0.00000 0.00000 1.09773 0.00000
|
|
198 9PY 0.51641 0.00000 0.00000 -0.04252 0.00000
|
|
199 9PZ 0.00000 -0.41611 1.64924 0.00000 -2.27223
|
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200 10D 0 -0.00115 0.00000 0.00000 -0.03696 0.00000
|
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201 10D+1 0.00000 0.01489 -0.00243 0.00000 -0.01324
|
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202 10D-1 0.00000 0.05273 0.05068 0.00000 -0.00505
|
|
203 10D+2 0.05179 0.00000 0.00000 -0.02138 0.00000
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204 10D-2 -0.01205 0.00000 0.00000 0.04593 0.00000
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205 11D 0 0.14346 0.00000 0.00000 0.20052 0.00000
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206 11D+1 0.00000 -0.07790 0.06302 0.00000 0.06928
|
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207 11D-1 0.00000 -0.30691 -0.33077 0.00000 0.03304
|
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208 11D+2 -0.51532 0.00000 0.00000 0.17365 0.00000
|
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209 11D-2 0.23228 0.00000 0.00000 -0.29554 0.00000
|
|
210 12D 0 0.82795 0.00000 0.00000 -0.64788 0.00000
|
|
211 12D+1 0.00000 -0.35749 2.34544 0.00000 -2.69645
|
|
212 12D-1 0.00000 0.40019 -1.06230 0.00000 1.93099
|
|
213 12D+2 -2.68459 0.00000 0.00000 1.26582 0.00000
|
|
214 12D-2 0.15391 0.00000 0.00000 0.38706 0.00000
|
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215 13F 0 0.00000 0.05216 0.05122 0.00000 -0.01093
|
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216 13F+1 0.01283 0.00000 0.00000 0.04012 0.00000
|
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217 13F-1 -0.04044 0.00000 0.00000 -0.01122 0.00000
|
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218 13F+2 0.00000 0.03751 -0.00194 0.00000 0.01331
|
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219 13F-2 0.00000 -0.01459 0.00129 0.00000 -0.03005
|
|
220 13F+3 0.00941 0.00000 0.00000 0.00520 0.00000
|
|
221 13F-3 0.02360 0.00000 0.00000 -0.02189 0.00000
|
|
222 14F 0 0.00000 -0.35899 -0.91879 0.00000 0.63091
|
|
223 14F+1 0.21185 0.00000 0.00000 -0.54180 0.00000
|
|
224 14F-1 0.35441 0.00000 0.00000 0.06956 0.00000
|
|
225 14F+2 0.00000 -0.27251 0.32284 0.00000 -0.32896
|
|
226 14F-2 0.00000 0.20492 -0.55575 0.00000 0.92900
|
|
227 14F+3 -0.75968 0.00000 0.00000 0.42830 0.00000
|
|
228 14F-3 0.30391 0.00000 0.00000 -0.03827 0.00000
|
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229 15G 0 -0.00130 0.00000 0.00000 0.00765 0.00000
|
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230 15G+1 0.00000 0.00428 -0.03626 0.00000 0.04525
|
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231 15G-1 0.00000 -0.00835 0.01997 0.00000 -0.03256
|
|
232 15G+2 0.01405 0.00000 0.00000 -0.01467 0.00000
|
|
233 15G-2 0.00009 0.00000 0.00000 0.00158 0.00000
|
|
234 15G+3 0.00000 0.01328 -0.00199 0.00000 0.01501
|
|
235 15G-3 0.00000 0.00063 -0.04060 0.00000 0.04818
|
|
236 15G+4 -0.01777 0.00000 0.00000 0.02854 0.00000
|
|
237 15G-4 0.03809 0.00000 0.00000 -0.03370 0.00000
|
|
96 97 98 99 100
|
|
V V V V V
|
|
Eigenvalues -- 4.64697 4.68107 4.71555 4.73537 4.87044
|
|
1 1 C 1S -0.02431 0.00000 -0.00932 -0.03698 0.02730
|
|
2 2S 0.08913 0.00000 0.12462 0.13441 -0.03294
|
|
3 3S -0.05822 0.00000 0.44057 0.06360 0.20414
|
|
4 4S 1.27793 0.00000 -2.25776 -0.63316 1.67565
|
|
5 5S 2.00156 0.00000 1.38250 5.44774 -7.53696
|
|
6 6S -1.14892 0.00000 -0.06345 0.83206 -0.04628
|
|
7 7PX 0.02086 0.00000 0.02384 0.01018 -0.04480
|
|
8 7PY -0.05150 0.00000 -0.02175 -0.04401 -0.02200
|
|
9 7PZ 0.00000 0.02673 0.00000 0.00000 0.00000
|
|
10 8PX 0.94727 0.00000 0.94294 0.63002 -0.33938
|
|
11 8PY -0.00013 0.00000 -0.21719 -0.06267 -0.16237
|
|
12 8PZ 0.00000 0.37141 0.00000 0.00000 0.00000
|
|
13 9PX -5.16831 0.00000 -7.84312 -3.94678 5.69798
|
|
14 9PY -3.80714 0.00000 8.72945 -0.23105 -6.23595
|
|
15 9PZ 0.00000 -1.83187 0.00000 0.00000 0.00000
|
|
16 10PX -3.44880 0.00000 -4.32844 -2.22499 2.30075
|
|
17 10PY 0.74724 0.00000 4.39224 1.17299 -1.44486
|
|
18 10PZ 0.00000 -1.83049 0.00000 0.00000 0.00000
|
|
19 11PX 0.45644 0.00000 -0.10832 -0.22953 -0.24295
|
|
20 11PY -0.46114 0.00000 0.33272 -0.08525 -0.11014
|
|
21 11PZ 0.00000 0.30269 0.00000 0.00000 0.00000
|
|
22 12D 0 0.02223 0.00000 0.01601 0.05478 0.02292
|
|
23 12D+1 0.00000 0.03840 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.06928 0.00000 0.00000 0.00000
|
|
25 12D+2 0.04977 0.00000 -0.04976 0.00366 0.00212
|
|
26 12D-2 0.01674 0.00000 0.04867 0.00062 -0.03935
|
|
27 13D 0 -0.21156 0.00000 -0.23482 -0.54533 -0.53550
|
|
28 13D+1 0.00000 -0.36229 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 -1.39526 0.00000 0.00000 0.00000
|
|
30 13D+2 -0.64259 0.00000 0.49022 -0.38725 0.00511
|
|
31 13D-2 -0.43933 0.00000 -0.84489 0.37985 0.23895
|
|
32 14D 0 -0.13426 0.00000 -0.06129 -0.65005 3.13045
|
|
33 14D+1 0.00000 -0.97397 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 6.06926 0.00000 0.00000 0.00000
|
|
35 14D+2 2.07237 0.00000 2.63862 4.37311 -0.70336
|
|
36 14D-2 5.56552 0.00000 0.61192 -2.45243 3.40249
|
|
37 15D 0 0.19764 0.00000 -0.22388 -0.55795 0.52427
|
|
38 15D+1 0.00000 -0.45462 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 1.37257 0.00000 0.00000 0.00000
|
|
40 15D+2 1.06366 0.00000 1.03877 0.99782 0.32664
|
|
41 15D-2 1.84931 0.00000 -0.03049 -0.76626 0.78512
|
|
42 16F 0 0.00000 -0.03144 0.00000 0.00000 0.00000
|
|
43 16F+1 -0.05430 0.00000 -0.04187 -0.06542 0.08419
|
|
44 16F-1 -0.05342 0.00000 0.03428 0.01859 -0.02861
|
|
45 16F+2 0.00000 -0.11953 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.09198 0.00000 0.00000 0.00000
|
|
47 16F+3 -0.06643 0.00000 -0.04979 0.17866 0.04299
|
|
48 16F-3 -0.02289 0.00000 -0.07353 -0.10121 0.06774
|
|
49 17F 0 0.00000 0.23929 0.00000 0.00000 0.00000
|
|
50 17F+1 0.51887 0.00000 0.60348 0.68622 -1.08789
|
|
51 17F-1 0.63091 0.00000 -0.74836 -0.14223 0.62273
|
|
52 17F+2 0.00000 1.13703 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 -0.87418 0.00000 0.00000 0.00000
|
|
54 17F+3 0.70847 0.00000 0.56209 -1.90890 -0.64559
|
|
55 17F-3 0.48470 0.00000 0.62320 1.19370 -1.03021
|
|
56 18F 0 0.00000 0.79825 0.00000 0.00000 0.00000
|
|
57 18F+1 0.43264 0.00000 0.31854 0.36716 -0.63144
|
|
58 18F-1 0.04528 0.00000 0.09927 -0.17158 0.06981
|
|
59 18F+2 0.00000 1.64154 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 -0.53629 0.00000 0.00000 0.00000
|
|
61 18F+3 1.05178 0.00000 0.33557 -1.46315 -0.42418
|
|
62 18F-3 -0.72368 0.00000 0.48366 0.84679 -1.16216
|
|
63 19G 0 -0.01338 0.00000 0.02804 0.01306 0.02265
|
|
64 19G+1 0.00000 0.02068 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 -0.04074 0.00000 0.00000 0.00000
|
|
66 19G+2 -0.01439 0.00000 0.00279 -0.00313 -0.01669
|
|
67 19G-2 -0.01722 0.00000 0.01492 0.01192 0.02403
|
|
68 19G+3 0.00000 0.01458 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 -0.01571 0.00000 0.00000 0.00000
|
|
70 19G+4 0.06095 0.00000 -0.07936 -0.01306 0.01116
|
|
71 19G-4 -0.04597 0.00000 -0.05457 0.01754 -0.01443
|
|
72 20G 0 0.19508 0.00000 -0.30480 0.08983 -0.76962
|
|
73 20G+1 0.00000 0.16134 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 -1.05165 0.00000 0.00000 0.00000
|
|
75 20G+2 0.01935 0.00000 -0.26865 -0.50559 0.13476
|
|
76 20G-2 -0.37836 0.00000 -0.37923 0.27842 -0.72060
|
|
77 20G+3 0.00000 -0.10700 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 -0.45346 0.00000 0.00000 0.00000
|
|
79 20G+4 -0.14782 0.00000 0.75553 0.79003 0.42883
|
|
80 20G-4 -1.13431 0.00000 -0.57157 -0.66945 0.72669
|
|
81 21H 0 0.00000 -0.06297 0.00000 0.00000 0.00000
|
|
82 21H+1 -0.00776 0.00000 -0.00352 -0.02108 0.03800
|
|
83 21H-1 -0.02061 0.00000 -0.01109 0.00402 0.00906
|
|
84 21H+2 0.00000 -0.13665 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.04321 0.00000 0.00000 0.00000
|
|
86 21H+3 -0.00493 0.00000 -0.03859 0.06573 0.03461
|
|
87 21H-3 0.01044 0.00000 -0.00103 -0.02485 0.05103
|
|
88 21H+4 0.00000 -0.14564 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 -0.00851 0.00000 0.00000 0.00000
|
|
90 21H+5 -0.12355 0.00000 -0.14123 0.05343 0.02595
|
|
91 21H-5 0.13298 0.00000 -0.02658 0.10246 0.04104
|
|
92 2 O 1S -0.00289 0.00000 0.04248 0.01993 -0.02898
|
|
93 2S -0.01781 0.00000 0.00262 -0.02198 0.00613
|
|
94 3S -0.14655 0.00000 0.48892 0.09509 -0.28061
|
|
95 4S 0.92465 0.00000 -3.01872 -0.56581 1.40358
|
|
96 5S -0.63584 0.00000 5.64043 0.67950 -0.09332
|
|
97 6S -1.04394 0.00000 8.69102 0.98047 -3.13684
|
|
98 7PX 0.12229 0.00000 0.04028 -0.04549 -0.05111
|
|
99 7PY -0.05538 0.00000 0.08672 -0.02565 -0.02378
|
|
100 7PZ 0.00000 0.09126 0.00000 0.00000 0.00000
|
|
101 8PX 0.68036 0.00000 0.12705 -0.24721 -0.25189
|
|
102 8PY -0.12057 0.00000 0.33006 -0.02545 -0.25220
|
|
103 8PZ 0.00000 0.30153 0.00000 0.00000 0.00000
|
|
104 9PX -0.68188 0.00000 0.13461 0.40482 0.08926
|
|
105 9PY 0.23697 0.00000 -0.70081 -0.20904 1.20183
|
|
106 9PZ 0.00000 0.26437 0.00000 0.00000 0.00000
|
|
107 10PX 7.17731 0.00000 2.84237 -2.43964 -0.34039
|
|
108 10PY -2.62323 0.00000 8.50312 0.81349 -3.75198
|
|
109 10PZ 0.00000 5.92853 0.00000 0.00000 0.00000
|
|
110 11PX 0.12554 0.00000 0.17267 0.13833 0.24024
|
|
111 11PY 0.08382 0.00000 0.97277 0.25777 -0.43763
|
|
112 11PZ 0.00000 0.06371 0.00000 0.00000 0.00000
|
|
113 12D 0 0.02066 0.00000 -0.03097 -0.00263 0.00697
|
|
114 12D+1 0.00000 -0.00683 0.00000 0.00000 0.00000
|
|
115 12D-1 0.00000 0.03240 0.00000 0.00000 0.00000
|
|
116 12D+2 0.01888 0.00000 -0.01958 0.01635 0.01787
|
|
117 12D-2 0.05378 0.00000 0.01449 -0.01492 -0.00677
|
|
118 13D 0 -0.08376 0.00000 0.11962 -0.01113 -0.01795
|
|
119 13D+1 0.00000 0.01175 0.00000 0.00000 0.00000
|
|
120 13D-1 0.00000 -0.20056 0.00000 0.00000 0.00000
|
|
121 13D+2 -0.10269 0.00000 0.10445 -0.07081 -0.05451
|
|
122 13D-2 -0.21923 0.00000 -0.09473 0.08095 0.07242
|
|
123 14D 0 0.55304 0.00000 -0.81551 -0.05837 -0.01327
|
|
124 14D+1 0.00000 -0.18362 0.00000 0.00000 0.00000
|
|
125 14D-1 0.00000 1.71452 0.00000 0.00000 0.00000
|
|
126 14D+2 0.50084 0.00000 -0.50315 0.50334 0.23119
|
|
127 14D-2 1.95594 0.00000 0.90573 -0.53469 -0.38607
|
|
128 15D 0 0.83693 0.00000 -1.61246 -0.37904 0.83969
|
|
129 15D+1 0.00000 -0.12972 0.00000 0.00000 0.00000
|
|
130 15D-1 0.00000 3.00858 0.00000 0.00000 0.00000
|
|
131 15D+2 0.64057 0.00000 -2.48022 -0.26296 1.56071
|
|
132 15D-2 3.58913 0.00000 1.59197 -1.29501 0.15382
|
|
133 16F 0 0.00000 0.03718 0.00000 0.00000 0.00000
|
|
134 16F+1 0.00558 0.00000 0.00416 -0.00671 -0.01000
|
|
135 16F-1 -0.00314 0.00000 0.00684 -0.00378 0.00639
|
|
136 16F+2 0.00000 0.04835 0.00000 0.00000 0.00000
|
|
137 16F-2 0.00000 -0.00308 0.00000 0.00000 0.00000
|
|
138 16F+3 0.02504 0.00000 0.03473 -0.02080 -0.01848
|
|
139 16F-3 -0.00728 0.00000 0.01173 0.00110 -0.00205
|
|
140 17F 0 0.00000 -0.23941 0.00000 0.00000 0.00000
|
|
141 17F+1 -0.03126 0.00000 -0.03005 0.03853 0.06311
|
|
142 17F-1 -0.00955 0.00000 -0.00749 0.01452 -0.05807
|
|
143 17F+2 0.00000 -0.31388 0.00000 0.00000 0.00000
|
|
144 17F-2 0.00000 0.02622 0.00000 0.00000 0.00000
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|
145 17F+3 -0.15092 0.00000 -0.22843 0.12093 0.10406
|
|
146 17F-3 0.02147 0.00000 -0.07070 -0.03150 -0.00872
|
|
147 18F 0 0.00000 -0.69207 0.00000 0.00000 0.00000
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|
148 18F+1 -0.42506 0.00000 -0.24658 0.19220 -0.12047
|
|
149 18F-1 0.64052 0.00000 -0.91695 -0.26029 0.28794
|
|
150 18F+2 0.00000 -0.87113 0.00000 0.00000 0.00000
|
|
151 18F-2 0.00000 -0.29602 0.00000 0.00000 0.00000
|
|
152 18F+3 -1.72872 0.00000 -0.64731 0.62411 -0.03313
|
|
153 18F-3 0.06168 0.00000 -0.34631 0.38037 0.60343
|
|
154 19G 0 0.00234 0.00000 -0.00460 -0.00301 0.00754
|
|
155 19G+1 0.00000 -0.00087 0.00000 0.00000 0.00000
|
|
156 19G-1 0.00000 0.01730 0.00000 0.00000 0.00000
|
|
157 19G+2 0.00168 0.00000 -0.00838 -0.00114 -0.00767
|
|
158 19G-2 0.00568 0.00000 -0.00178 -0.00404 -0.00634
|
|
159 19G+3 0.00000 -0.00138 0.00000 0.00000 0.00000
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|
160 19G-3 0.00000 0.01638 0.00000 0.00000 0.00000
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|
161 19G+4 -0.00241 0.00000 0.00010 -0.00248 0.01140
|
|
162 19G-4 0.01608 0.00000 0.01623 -0.01319 -0.00364
|
|
163 20G 0 -0.04092 0.00000 0.06391 0.01941 -0.03954
|
|
164 20G+1 0.00000 0.00902 0.00000 0.00000 0.00000
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|
165 20G-1 0.00000 -0.30907 0.00000 0.00000 0.00000
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|
166 20G+2 -0.04126 0.00000 0.09750 0.00218 0.07264
|
|
167 20G-2 -0.09419 0.00000 -0.03728 0.07281 0.07551
|
|
168 20G+3 0.00000 0.01777 0.00000 0.00000 0.00000
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169 20G-3 0.00000 -0.28007 0.00000 0.00000 0.00000
|
|
170 20G+4 0.01196 0.00000 0.01822 0.00449 -0.08754
|
|
171 20G-4 -0.26601 0.00000 -0.26558 0.19788 0.09234
|
|
172 21H 0 0.00000 0.01060 0.00000 0.00000 0.00000
|
|
173 21H+1 0.00263 0.00000 0.00231 -0.00355 0.00061
|
|
174 21H-1 -0.01430 0.00000 0.01770 0.00302 -0.00297
|
|
175 21H+2 0.00000 0.01491 0.00000 0.00000 0.00000
|
|
176 21H-2 0.00000 0.00638 0.00000 0.00000 0.00000
|
|
177 21H+3 0.00958 0.00000 0.00738 -0.01121 0.00049
|
|
178 21H-3 -0.00835 0.00000 0.01220 -0.00014 -0.00006
|
|
179 21H+4 0.00000 0.01354 0.00000 0.00000 0.00000
|
|
180 21H-4 0.00000 0.01062 0.00000 0.00000 0.00000
|
|
181 21H+5 0.02712 0.00000 0.01815 -0.01861 -0.00829
|
|
182 21H-5 0.00701 0.00000 -0.00598 -0.00899 -0.00454
|
|
183 3 H 1S 0.01356 0.00000 -0.05828 0.01317 -0.02271
|
|
184 2S -0.36306 0.00000 1.77702 -0.22496 0.56082
|
|
185 3S 1.12130 0.00000 -7.81686 -5.42165 9.44693
|
|
186 4S -0.94118 0.00000 -7.75614 -3.96570 3.69946
|
|
187 5S 0.75049 0.00000 0.15779 0.14148 -0.24853
|
|
188 6PX -0.02142 0.00000 -0.05375 0.00432 -0.00538
|
|
189 6PY -0.01399 0.00000 0.05934 0.01126 -0.01493
|
|
190 6PZ 0.00000 0.00039 0.00000 0.00000 0.00000
|
|
191 7PX 0.13238 0.00000 0.47668 0.01598 -0.11379
|
|
192 7PY 0.04224 0.00000 -0.49985 -0.22082 0.19515
|
|
193 7PZ 0.00000 0.04148 0.00000 0.00000 0.00000
|
|
194 8PX 0.97445 0.00000 -3.20654 -0.56946 4.70524
|
|
195 8PY 0.93674 0.00000 3.40587 4.42806 -2.84114
|
|
196 8PZ 0.00000 -1.57001 0.00000 0.00000 0.00000
|
|
197 9PX 0.92545 0.00000 -3.43488 0.03231 2.20803
|
|
198 9PY 1.61710 0.00000 3.01837 2.87232 -0.61050
|
|
199 9PZ 0.00000 -1.32842 0.00000 0.00000 0.00000
|
|
200 10D 0 -0.04326 0.00000 -0.00354 -0.02972 0.01555
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201 10D+1 0.00000 0.00745 0.00000 0.00000 0.00000
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202 10D-1 0.00000 0.00704 0.00000 0.00000 0.00000
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|
203 10D+2 -0.06154 0.00000 -0.01124 0.02276 -0.02069
|
|
204 10D-2 -0.00062 0.00000 0.00826 -0.03425 0.07051
|
|
205 11D 0 0.27130 0.00000 -0.03023 0.30060 -0.24612
|
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206 11D+1 0.00000 -0.04245 0.00000 0.00000 0.00000
|
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207 11D-1 0.00000 -0.04023 0.00000 0.00000 0.00000
|
|
208 11D+2 0.40841 0.00000 0.13367 -0.22141 0.20134
|
|
209 11D-2 0.04878 0.00000 -0.10577 0.41005 -0.71265
|
|
210 12D 0 -0.26379 0.00000 1.06763 0.31747 -1.19851
|
|
211 12D+1 0.00000 -1.50952 0.00000 0.00000 0.00000
|
|
212 12D-1 0.00000 0.97789 0.00000 0.00000 0.00000
|
|
213 12D+2 1.67666 0.00000 -0.14313 3.17407 1.21519
|
|
214 12D-2 0.52095 0.00000 2.10756 1.62862 -0.77550
|
|
215 13F 0 0.00000 -0.01529 0.00000 0.00000 0.00000
|
|
216 13F+1 0.02418 0.00000 0.03346 0.00046 0.06285
|
|
217 13F-1 -0.00226 0.00000 -0.01552 0.01033 -0.02983
|
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218 13F+2 0.00000 0.01525 0.00000 0.00000 0.00000
|
|
219 13F-2 0.00000 -0.02228 0.00000 0.00000 0.00000
|
|
220 13F+3 -0.04675 0.00000 0.01475 -0.05486 -0.05507
|
|
221 13F-3 0.01161 0.00000 0.02748 0.05163 0.01846
|
|
222 14F 0 0.00000 0.43202 0.00000 0.00000 0.00000
|
|
223 14F+1 -0.27712 0.00000 -0.08937 0.02760 -0.92216
|
|
224 14F-1 -0.05830 0.00000 -0.05255 -0.40817 0.47724
|
|
225 14F+2 0.00000 -0.34867 0.00000 0.00000 0.00000
|
|
226 14F-2 0.00000 0.53416 0.00000 0.00000 0.00000
|
|
227 14F+3 0.89223 0.00000 0.06050 1.44648 0.53546
|
|
228 14F-3 -0.14017 0.00000 0.00849 -0.39709 -0.57550
|
|
229 15G 0 0.00391 0.00000 -0.01515 0.00057 0.01366
|
|
230 15G+1 0.00000 0.02830 0.00000 0.00000 0.00000
|
|
231 15G-1 0.00000 -0.01677 0.00000 0.00000 0.00000
|
|
232 15G+2 -0.00924 0.00000 0.00695 -0.02699 -0.01238
|
|
233 15G-2 -0.00051 0.00000 -0.01560 -0.01065 0.01303
|
|
234 15G+3 0.00000 -0.00412 0.00000 0.00000 0.00000
|
|
235 15G-3 0.00000 0.02953 0.00000 0.00000 0.00000
|
|
236 15G+4 0.02553 0.00000 0.00707 0.05356 0.00781
|
|
237 15G-4 -0.02161 0.00000 0.00619 -0.04969 -0.01160
|
|
101 102 103 104 105
|
|
V V V V V
|
|
Eigenvalues -- 4.95556 5.02877 5.11705 5.12505 5.32954
|
|
1 1 C 1S 0.00000 0.00900 0.02338 0.00000 0.01165
|
|
2 2S 0.00000 0.08910 -0.23191 0.00000 -0.07058
|
|
3 3S 0.00000 0.70337 -1.21832 0.00000 -0.39938
|
|
4 4S 0.00000 -2.86765 8.29079 0.00000 3.30202
|
|
5 5S 0.00000 -2.61630 -6.28923 0.00000 -0.77072
|
|
6 6S 0.00000 -1.09874 1.51548 0.00000 0.28072
|
|
7 7PX 0.00000 0.02314 -0.04877 0.00000 0.03823
|
|
8 7PY 0.00000 -0.00319 -0.00380 0.00000 -0.06176
|
|
9 7PZ 0.00178 0.00000 0.00000 0.06481 0.00000
|
|
10 8PX 0.00000 0.60813 -1.33243 0.00000 0.32062
|
|
11 8PY 0.00000 0.31600 0.07266 0.00000 -1.93184
|
|
12 8PZ -0.13018 0.00000 0.00000 0.02092 0.00000
|
|
13 9PX 0.00000 1.60837 1.37343 0.00000 -2.32330
|
|
14 9PY 0.00000 -4.54067 -1.67206 0.00000 7.23027
|
|
15 9PZ 0.63585 0.00000 0.00000 1.57079 0.00000
|
|
16 10PX 0.00000 -0.46348 0.62967 0.00000 -0.71393
|
|
17 10PY 0.00000 -1.56967 -0.52467 0.00000 2.76858
|
|
18 10PZ 0.11438 0.00000 0.00000 0.45672 0.00000
|
|
19 11PX 0.00000 0.27563 -0.60837 0.00000 0.01566
|
|
20 11PY 0.00000 -0.26139 -0.00150 0.00000 -0.22462
|
|
21 11PZ 0.05683 0.00000 0.00000 0.12393 0.00000
|
|
22 12D 0 0.00000 -0.05006 0.04495 0.00000 0.02266
|
|
23 12D+1 -0.01975 0.00000 0.00000 0.08965 0.00000
|
|
24 12D-1 -0.01085 0.00000 0.00000 -0.04530 0.00000
|
|
25 12D+2 0.00000 0.04269 0.00189 0.00000 0.03957
|
|
26 12D-2 0.00000 -0.01860 0.05590 0.00000 -0.01760
|
|
27 13D 0 0.00000 0.52722 -0.87716 0.00000 -0.41391
|
|
28 13D+1 0.23861 0.00000 0.00000 -1.06699 0.00000
|
|
29 13D-1 0.06489 0.00000 0.00000 0.71622 0.00000
|
|
30 13D+2 0.00000 -0.47369 -0.16405 0.00000 -0.81059
|
|
31 13D-2 0.00000 -0.03490 -1.05102 0.00000 0.12242
|
|
32 14D 0 0.00000 -0.59024 2.51360 0.00000 1.66727
|
|
33 14D+1 -0.91687 0.00000 0.00000 0.50423 0.00000
|
|
34 14D-1 -0.86358 0.00000 0.00000 -1.01609 0.00000
|
|
35 14D+2 0.00000 -1.00223 1.32521 0.00000 5.30863
|
|
36 14D-2 0.00000 3.73546 4.49725 0.00000 -3.05451
|
|
37 15D 0 0.00000 0.02144 0.63802 0.00000 0.16014
|
|
38 15D+1 -0.27543 0.00000 0.00000 -0.29940 0.00000
|
|
39 15D-1 -0.07948 0.00000 0.00000 -0.22028 0.00000
|
|
40 15D+2 0.00000 0.07035 0.60343 0.00000 0.74216
|
|
41 15D-2 0.00000 1.58855 1.75462 0.00000 -0.35401
|
|
42 16F 0 0.02713 0.00000 0.00000 0.00969 0.00000
|
|
43 16F+1 0.00000 -0.03717 0.03005 0.00000 0.02732
|
|
44 16F-1 0.00000 -0.02714 0.02084 0.00000 0.09602
|
|
45 16F+2 -0.05454 0.00000 0.00000 0.02282 0.00000
|
|
46 16F-2 -0.01224 0.00000 0.00000 0.02152 0.00000
|
|
47 16F+3 0.00000 0.00570 0.03388 0.00000 0.03893
|
|
48 16F-3 0.00000 -0.02134 0.19431 0.00000 0.07278
|
|
49 17F 0 -0.22534 0.00000 0.00000 -0.21738 0.00000
|
|
50 17F+1 0.00000 -0.05935 -0.06132 0.00000 -0.17338
|
|
51 17F-1 0.00000 0.53346 -0.14963 0.00000 -0.96594
|
|
52 17F+2 0.41623 0.00000 0.00000 -0.13711 0.00000
|
|
53 17F-2 0.06091 0.00000 0.00000 -0.35566 0.00000
|
|
54 17F+3 0.00000 -0.09882 -0.32937 0.00000 -0.34670
|
|
55 17F-3 0.00000 -0.21045 -1.08812 0.00000 -0.32744
|
|
56 18F 0 -0.07233 0.00000 0.00000 -0.03530 0.00000
|
|
57 18F+1 0.00000 0.56177 -0.25853 0.00000 0.14359
|
|
58 18F-1 0.00000 0.08251 -0.18484 0.00000 -0.86538
|
|
59 18F+2 0.83268 0.00000 0.00000 -0.31007 0.00000
|
|
60 18F-2 0.39704 0.00000 0.00000 0.32215 0.00000
|
|
61 18F+3 0.00000 0.43635 0.14432 0.00000 -0.25917
|
|
62 18F-3 0.00000 -1.00262 -2.22428 0.00000 -0.58947
|
|
63 19G 0 0.00000 -0.01970 -0.04016 0.00000 0.03261
|
|
64 19G+1 -0.01307 0.00000 0.00000 0.05116 0.00000
|
|
65 19G-1 -0.01402 0.00000 0.00000 -0.00858 0.00000
|
|
66 19G+2 0.00000 0.00267 -0.00897 0.00000 -0.00770
|
|
67 19G-2 0.00000 -0.01043 -0.03829 0.00000 0.03028
|
|
68 19G+3 0.03849 0.00000 0.00000 0.01341 0.00000
|
|
69 19G-3 -0.00896 0.00000 0.00000 0.07526 0.00000
|
|
70 19G+4 0.00000 -0.01013 0.00255 0.00000 0.03240
|
|
71 19G-4 0.00000 -0.03464 -0.01980 0.00000 0.04449
|
|
72 20G 0 0.00000 0.41766 0.01043 0.00000 -0.68382
|
|
73 20G+1 0.29071 0.00000 0.00000 -0.35507 0.00000
|
|
74 20G-1 0.28842 0.00000 0.00000 0.35005 0.00000
|
|
75 20G+2 0.00000 0.09475 -0.21601 0.00000 -0.65828
|
|
76 20G-2 0.00000 -0.07628 -0.08256 0.00000 -0.21686
|
|
77 20G+3 -0.83841 0.00000 0.00000 -0.18541 0.00000
|
|
78 20G-3 0.22078 0.00000 0.00000 -0.27938 0.00000
|
|
79 20G+4 0.00000 0.68285 0.16305 0.00000 -1.17652
|
|
80 20G-4 0.00000 0.44561 0.17968 0.00000 -0.69902
|
|
81 21H 0 0.01109 0.00000 0.00000 0.03112 0.00000
|
|
82 21H+1 0.00000 -0.05193 0.01013 0.00000 -0.00577
|
|
83 21H-1 0.00000 0.02613 0.02885 0.00000 0.05553
|
|
84 21H+2 -0.03948 0.00000 0.00000 0.03763 0.00000
|
|
85 21H-2 -0.00842 0.00000 0.00000 0.02080 0.00000
|
|
86 21H+3 0.00000 -0.01090 -0.00354 0.00000 0.02651
|
|
87 21H-3 0.00000 -0.05097 0.09128 0.00000 0.04769
|
|
88 21H+4 0.08801 0.00000 0.00000 0.03904 0.00000
|
|
89 21H-4 -0.06606 0.00000 0.00000 0.01494 0.00000
|
|
90 21H+5 0.00000 -0.09354 -0.15104 0.00000 0.02814
|
|
91 21H-5 0.00000 -0.03194 0.06618 0.00000 0.13314
|
|
92 2 O 1S 0.00000 0.00979 -0.03214 0.00000 -0.05364
|
|
93 2S 0.00000 0.00692 -0.01233 0.00000 -0.00175
|
|
94 3S 0.00000 0.13745 -0.41044 0.00000 -0.61687
|
|
95 4S 0.00000 -0.42917 1.59882 0.00000 2.41527
|
|
96 5S 0.00000 -1.43500 3.25225 0.00000 6.68625
|
|
97 6S 0.00000 -0.98152 -3.23516 0.00000 -0.49290
|
|
98 7PX 0.00000 -0.01809 -0.01583 0.00000 0.05419
|
|
99 7PY 0.00000 -0.01598 -0.06040 0.00000 -0.01561
|
|
100 7PZ 0.01265 0.00000 0.00000 -0.00537 0.00000
|
|
101 8PX 0.00000 -0.03436 -0.15058 0.00000 0.37687
|
|
102 8PY 0.00000 -0.00669 -0.60837 0.00000 -0.46387
|
|
103 8PZ 0.13509 0.00000 0.00000 0.00793 0.00000
|
|
104 9PX 0.00000 -0.30555 0.26305 0.00000 -0.30467
|
|
105 9PY 0.00000 -0.97287 2.90014 0.00000 4.56741
|
|
106 9PZ -0.33237 0.00000 0.00000 -0.09419 0.00000
|
|
107 10PX 0.00000 3.09166 1.73487 0.00000 -1.23514
|
|
108 10PY 0.00000 -0.82516 -3.46289 0.00000 -0.92551
|
|
109 10PZ 0.02867 0.00000 0.00000 -1.11161 0.00000
|
|
110 11PX 0.00000 0.32936 0.54426 0.00000 -0.16328
|
|
111 11PY 0.00000 -0.00616 -0.42709 0.00000 -0.04953
|
|
112 11PZ -0.11816 0.00000 0.00000 -0.14034 0.00000
|
|
113 12D 0 0.00000 0.00275 0.01727 0.00000 0.01348
|
|
114 12D+1 -0.00877 0.00000 0.00000 -0.00492 0.00000
|
|
115 12D-1 -0.00128 0.00000 0.00000 -0.00018 0.00000
|
|
116 12D+2 0.00000 0.00109 0.02627 0.00000 0.02730
|
|
117 12D-2 0.00000 0.00619 -0.00010 0.00000 -0.00629
|
|
118 13D 0 0.00000 -0.00099 -0.05213 0.00000 -0.04529
|
|
119 13D+1 0.03365 0.00000 0.00000 0.01303 0.00000
|
|
120 13D-1 0.00304 0.00000 0.00000 0.01821 0.00000
|
|
121 13D+2 0.00000 -0.02591 -0.10453 0.00000 -0.07391
|
|
122 13D-2 0.00000 0.02231 0.00264 0.00000 -0.04485
|
|
123 14D 0 0.00000 0.28189 0.03076 0.00000 -0.44573
|
|
124 14D+1 -0.25054 0.00000 0.00000 -0.17662 0.00000
|
|
125 14D-1 -0.18413 0.00000 0.00000 -0.22305 0.00000
|
|
126 14D+2 0.00000 0.39460 -0.06217 0.00000 -0.69607
|
|
127 14D-2 0.00000 0.25374 0.24525 0.00000 -0.17539
|
|
128 15D 0 0.00000 0.25851 1.04175 0.00000 0.49331
|
|
129 15D+1 0.34328 0.00000 0.00000 0.06886 0.00000
|
|
130 15D-1 -0.18467 0.00000 0.00000 -0.71939 0.00000
|
|
131 15D+2 0.00000 -0.27222 1.46125 0.00000 0.93058
|
|
132 15D-2 0.00000 1.77466 1.09623 0.00000 -1.16055
|
|
133 16F 0 0.00411 0.00000 0.00000 -0.00693 0.00000
|
|
134 16F+1 0.00000 -0.00507 0.00170 0.00000 0.00543
|
|
135 16F-1 0.00000 0.00418 -0.00219 0.00000 -0.00104
|
|
136 16F+2 -0.00316 0.00000 0.00000 -0.02056 0.00000
|
|
137 16F-2 0.00093 0.00000 0.00000 0.00545 0.00000
|
|
138 16F+3 0.00000 -0.00045 0.01363 0.00000 0.00975
|
|
139 16F-3 0.00000 -0.00889 -0.00711 0.00000 0.01660
|
|
140 17F 0 -0.01375 0.00000 0.00000 0.04977 0.00000
|
|
141 17F+1 0.00000 0.02723 -0.01582 0.00000 -0.03541
|
|
142 17F-1 0.00000 -0.01785 -0.04203 0.00000 -0.06879
|
|
143 17F+2 0.02355 0.00000 0.00000 0.14520 0.00000
|
|
144 17F-2 0.01545 0.00000 0.00000 -0.02246 0.00000
|
|
145 17F+3 0.00000 -0.00765 -0.11610 0.00000 -0.06147
|
|
146 17F-3 0.00000 0.05904 -0.02412 0.00000 -0.20991
|
|
147 18F 0 0.19100 0.00000 0.00000 0.18603 0.00000
|
|
148 18F+1 0.00000 -0.27938 -0.02416 0.00000 0.17193
|
|
149 18F-1 0.00000 0.15846 0.53778 0.00000 0.25304
|
|
150 18F+2 0.05266 0.00000 0.00000 0.11734 0.00000
|
|
151 18F-2 0.10014 0.00000 0.00000 -0.14341 0.00000
|
|
152 18F+3 0.00000 -0.58406 -0.29576 0.00000 0.65537
|
|
153 18F-3 0.00000 -0.27122 0.50717 0.00000 0.46595
|
|
154 19G 0 0.00000 0.00051 0.00274 0.00000 0.01586
|
|
155 19G+1 -0.00601 0.00000 0.00000 0.00987 0.00000
|
|
156 19G-1 0.00950 0.00000 0.00000 -0.00331 0.00000
|
|
157 19G+2 0.00000 -0.00213 0.01525 0.00000 0.00210
|
|
158 19G-2 0.00000 -0.00423 0.00317 0.00000 0.00265
|
|
159 19G+3 -0.00527 0.00000 0.00000 -0.01224 0.00000
|
|
160 19G-3 -0.00738 0.00000 0.00000 -0.01270 0.00000
|
|
161 19G+4 0.00000 -0.00049 0.01444 0.00000 0.00411
|
|
162 19G-4 0.00000 0.01003 0.00268 0.00000 -0.00126
|
|
163 20G 0 0.00000 -0.00306 -0.01022 0.00000 -0.11012
|
|
164 20G+1 0.04819 0.00000 0.00000 -0.06364 0.00000
|
|
165 20G-1 -0.06576 0.00000 0.00000 0.07697 0.00000
|
|
166 20G+2 0.00000 0.00739 -0.10256 0.00000 0.01042
|
|
167 20G-2 0.00000 0.02278 -0.04902 0.00000 -0.02078
|
|
168 20G+3 0.04032 0.00000 0.00000 0.11732 0.00000
|
|
169 20G-3 0.06891 0.00000 0.00000 0.15282 0.00000
|
|
170 20G+4 0.00000 -0.02065 -0.10341 0.00000 0.03281
|
|
171 20G-4 0.00000 -0.12207 -0.08913 0.00000 0.02293
|
|
172 21H 0 0.00205 0.00000 0.00000 -0.00450 0.00000
|
|
173 21H+1 0.00000 0.00290 -0.00065 0.00000 -0.00170
|
|
174 21H-1 0.00000 -0.00292 -0.00727 0.00000 -0.00707
|
|
175 21H+2 0.00210 0.00000 0.00000 -0.00490 0.00000
|
|
176 21H-2 -0.00093 0.00000 0.00000 0.00432 0.00000
|
|
177 21H+3 0.00000 0.00681 -0.00124 0.00000 -0.00494
|
|
178 21H-3 0.00000 -0.00132 -0.00859 0.00000 -0.00483
|
|
179 21H+4 -0.00333 0.00000 0.00000 -0.00165 0.00000
|
|
180 21H-4 -0.00243 0.00000 0.00000 0.01305 0.00000
|
|
181 21H+5 0.00000 0.01288 0.00373 0.00000 -0.01185
|
|
182 21H-5 0.00000 0.00105 -0.00909 0.00000 -0.00669
|
|
183 3 H 1S 0.00000 0.01922 -0.05439 0.00000 0.00006
|
|
184 2S 0.00000 -0.39605 0.99230 0.00000 -0.09083
|
|
185 3S 0.00000 5.22595 6.19600 0.00000 -4.58775
|
|
186 4S 0.00000 3.40956 -1.57117 0.00000 -2.36362
|
|
187 5S 0.00000 0.32593 -0.51727 0.00000 0.13639
|
|
188 6PX 0.00000 0.01159 -0.04543 0.00000 -0.00899
|
|
189 6PY 0.00000 -0.01555 0.02153 0.00000 0.02765
|
|
190 6PZ -0.00060 0.00000 0.00000 0.04493 0.00000
|
|
191 7PX 0.00000 -0.15149 0.23868 0.00000 0.08656
|
|
192 7PY 0.00000 0.14642 -0.11904 0.00000 -0.24584
|
|
193 7PZ 0.01310 0.00000 0.00000 -0.34644 0.00000
|
|
194 8PX 0.00000 2.75509 1.89208 0.00000 -2.00682
|
|
195 8PY 0.00000 -1.59610 -0.72940 0.00000 2.08447
|
|
196 8PZ -0.24923 0.00000 0.00000 0.73984 0.00000
|
|
197 9PX 0.00000 2.39296 -1.17116 0.00000 -1.11116
|
|
198 9PY 0.00000 -0.74538 1.93346 0.00000 0.91363
|
|
199 9PZ -0.27384 0.00000 0.00000 -0.89323 0.00000
|
|
200 10D 0 0.00000 0.13225 0.06033 0.00000 0.15609
|
|
201 10D+1 0.09079 0.00000 0.00000 -0.04696 0.00000
|
|
202 10D-1 0.11824 0.00000 0.00000 0.06632 0.00000
|
|
203 10D+2 0.00000 0.00520 -0.03071 0.00000 0.02360
|
|
204 10D-2 0.00000 -0.06094 0.05376 0.00000 -0.07425
|
|
205 11D 0 0.00000 -0.82223 -0.71339 0.00000 -0.94832
|
|
206 11D+1 -0.57965 0.00000 0.00000 0.40702 0.00000
|
|
207 11D-1 -0.75619 0.00000 0.00000 -0.49305 0.00000
|
|
208 11D+2 0.00000 -0.04673 0.39408 0.00000 -0.15096
|
|
209 11D-2 0.00000 0.42722 -0.82205 0.00000 0.56407
|
|
210 12D 0 0.00000 0.44923 1.82159 0.00000 0.47834
|
|
211 12D+1 0.86304 0.00000 0.00000 -0.89085 0.00000
|
|
212 12D-1 1.73898 0.00000 0.00000 0.80581 0.00000
|
|
213 12D+2 0.00000 1.35430 0.20394 0.00000 -0.06493
|
|
214 12D-2 0.00000 -2.33537 1.70280 0.00000 0.93175
|
|
215 13F 0 -0.00230 0.00000 0.00000 -0.09046 0.00000
|
|
216 13F+1 0.00000 -0.02874 -0.11161 0.00000 0.05044
|
|
217 13F-1 0.00000 0.02199 0.07517 0.00000 -0.03404
|
|
218 13F+2 -0.14022 0.00000 0.00000 0.04037 0.00000
|
|
219 13F-2 -0.05015 0.00000 0.00000 -0.10704 0.00000
|
|
220 13F+3 0.00000 0.03675 -0.02989 0.00000 0.02564
|
|
221 13F-3 0.00000 0.12120 -0.06000 0.00000 -0.04198
|
|
222 14F 0 0.07361 0.00000 0.00000 0.76772 0.00000
|
|
223 14F+1 0.00000 0.21543 1.01311 0.00000 -0.53352
|
|
224 14F-1 0.00000 -0.19112 -0.73744 0.00000 0.27943
|
|
225 14F+2 1.46967 0.00000 0.00000 -0.32832 0.00000
|
|
226 14F-2 0.61341 0.00000 0.00000 0.90087 0.00000
|
|
227 14F+3 0.00000 -0.31837 0.45895 0.00000 0.05572
|
|
228 14F-3 0.00000 -1.53503 0.34254 0.00000 0.62910
|
|
229 15G 0 0.00000 -0.00445 -0.02252 0.00000 0.00371
|
|
230 15G+1 -0.00258 0.00000 0.00000 0.00620 0.00000
|
|
231 15G-1 -0.01237 0.00000 0.00000 -0.00453 0.00000
|
|
232 15G+2 0.00000 -0.00298 0.00592 0.00000 -0.00611
|
|
233 15G-2 0.00000 0.00142 -0.02834 0.00000 0.00117
|
|
234 15G+3 0.03093 0.00000 0.00000 0.00068 0.00000
|
|
235 15G-3 -0.00189 0.00000 0.00000 0.00405 0.00000
|
|
236 15G+4 0.00000 -0.02303 0.02283 0.00000 0.02208
|
|
237 15G-4 0.00000 -0.03456 0.00107 0.00000 0.00026
|
|
106 107 108 109 110
|
|
V V V V V
|
|
Eigenvalues -- 5.41495 5.44525 5.48450 5.86636 5.89876
|
|
1 1 C 1S -0.00155 0.00000 0.00911 0.05750 0.00000
|
|
2 2S -0.04157 0.00000 -0.04984 -0.37261 0.00000
|
|
3 3S -0.00379 0.00000 -0.18489 -0.75045 0.00000
|
|
4 4S -2.37546 0.00000 1.70845 -0.61799 0.00000
|
|
5 5S 4.17742 0.00000 0.59076 3.07530 0.00000
|
|
6 6S 0.10445 0.00000 -0.76265 0.96535 0.00000
|
|
7 7PX 0.00075 0.00000 0.07810 0.23189 0.00000
|
|
8 7PY -0.01005 0.00000 -0.15128 0.03145 0.00000
|
|
9 7PZ 0.00000 0.00052 0.00000 0.00000 -0.11862
|
|
10 8PX -0.11605 0.00000 1.12076 0.41852 0.00000
|
|
11 8PY 0.59456 0.00000 -2.38538 0.02163 0.00000
|
|
12 8PZ 0.00000 0.06632 0.00000 0.00000 -0.39731
|
|
13 9PX -0.63961 0.00000 -5.49462 -2.27107 0.00000
|
|
14 9PY -0.62934 0.00000 9.88233 0.92921 0.00000
|
|
15 9PZ 0.00000 -0.09635 0.00000 0.00000 2.83799
|
|
16 10PX -0.66093 0.00000 -2.60867 0.32027 0.00000
|
|
17 10PY -1.48643 0.00000 6.38802 -2.29539 0.00000
|
|
18 10PZ 0.00000 -0.08684 0.00000 0.00000 1.60527
|
|
19 11PX 0.00452 0.00000 0.12349 -0.12296 0.00000
|
|
20 11PY -0.01927 0.00000 -0.20307 0.12286 0.00000
|
|
21 11PZ 0.00000 0.02290 0.00000 0.00000 -0.13774
|
|
22 12D 0 -0.01010 0.00000 -0.00787 -0.05518 0.00000
|
|
23 12D+1 0.00000 -0.00515 0.00000 0.00000 0.01144
|
|
24 12D-1 0.00000 0.01719 0.00000 0.00000 -0.03749
|
|
25 12D+2 -0.07717 0.00000 0.03384 -0.01114 0.00000
|
|
26 12D-2 -0.00882 0.00000 -0.01914 -0.02428 0.00000
|
|
27 13D 0 0.39207 0.00000 0.00855 0.57637 0.00000
|
|
28 13D+1 0.00000 0.18598 0.00000 0.00000 0.17024
|
|
29 13D-1 0.00000 -0.20398 0.00000 0.00000 0.24824
|
|
30 13D+2 1.38533 0.00000 -0.40511 0.18069 0.00000
|
|
31 13D-2 0.07509 0.00000 0.41097 0.34021 0.00000
|
|
32 14D 0 -1.56069 0.00000 0.44652 -0.87007 0.00000
|
|
33 14D+1 0.00000 -0.55132 0.00000 0.00000 -0.27627
|
|
34 14D-1 0.00000 1.17624 0.00000 0.00000 -2.75090
|
|
35 14D+2 -2.28879 0.00000 5.24659 -0.24265 0.00000
|
|
36 14D-2 -0.90001 0.00000 -2.69600 0.31106 0.00000
|
|
37 15D 0 -0.30724 0.00000 0.23242 -0.14729 0.00000
|
|
38 15D+1 0.00000 -0.16118 0.00000 0.00000 -0.22877
|
|
39 15D-1 0.00000 -0.11649 0.00000 0.00000 -0.24268
|
|
40 15D+2 -0.75081 0.00000 1.15149 -0.68356 0.00000
|
|
41 15D-2 0.89109 0.00000 -0.91949 0.12965 0.00000
|
|
42 16F 0 0.00000 -0.01212 0.00000 0.00000 0.01696
|
|
43 16F+1 0.00906 0.00000 -0.06937 0.02093 0.00000
|
|
44 16F-1 -0.03713 0.00000 0.14070 -0.02564 0.00000
|
|
45 16F+2 0.00000 0.02968 0.00000 0.00000 0.08484
|
|
46 16F-2 0.00000 0.01643 0.00000 0.00000 -0.03681
|
|
47 16F+3 0.03949 0.00000 0.00794 -0.03083 0.00000
|
|
48 16F-3 -0.05100 0.00000 0.08131 0.04109 0.00000
|
|
49 17F 0 0.00000 0.06093 0.00000 0.00000 -0.41941
|
|
50 17F+1 -0.03704 0.00000 0.77459 0.11220 0.00000
|
|
51 17F-1 0.25542 0.00000 -1.62517 0.23284 0.00000
|
|
52 17F+2 0.00000 -0.44992 0.00000 0.00000 -1.01478
|
|
53 17F-2 0.00000 -0.17231 0.00000 0.00000 0.31419
|
|
54 17F+3 -0.54441 0.00000 0.12222 0.67017 0.00000
|
|
55 17F-3 0.46654 0.00000 -0.96000 0.16903 0.00000
|
|
56 18F 0 0.00000 0.09438 0.00000 0.00000 -0.83607
|
|
57 18F+1 0.16650 0.00000 0.43966 -0.02119 0.00000
|
|
58 18F-1 0.29358 0.00000 -1.21794 0.32834 0.00000
|
|
59 18F+2 0.00000 0.10447 0.00000 0.00000 -0.47869
|
|
60 18F-2 0.00000 0.56018 0.00000 0.00000 -0.53905
|
|
61 18F+3 1.48636 0.00000 0.64164 -0.03631 0.00000
|
|
62 18F-3 0.01662 0.00000 -0.32197 0.39439 0.00000
|
|
63 19G 0 0.01647 0.00000 -0.00125 -0.02928 0.00000
|
|
64 19G+1 0.00000 0.00682 0.00000 0.00000 0.04206
|
|
65 19G-1 0.00000 0.02075 0.00000 0.00000 -0.05113
|
|
66 19G+2 0.00581 0.00000 0.03067 -0.02904 0.00000
|
|
67 19G-2 0.00044 0.00000 -0.00412 0.00544 0.00000
|
|
68 19G+3 0.00000 -0.09786 0.00000 0.00000 0.02941
|
|
69 19G-3 0.00000 0.03626 0.00000 0.00000 0.01602
|
|
70 19G+4 0.10671 0.00000 0.00601 -0.01230 0.00000
|
|
71 19G-4 -0.02931 0.00000 0.03172 0.05725 0.00000
|
|
72 20G 0 0.25114 0.00000 -0.19216 0.10704 0.00000
|
|
73 20G+1 0.00000 0.15972 0.00000 0.00000 -0.11813
|
|
74 20G-1 0.00000 -0.47650 0.00000 0.00000 0.70337
|
|
75 20G+2 0.32364 0.00000 -0.87475 0.26970 0.00000
|
|
76 20G-2 0.14553 0.00000 0.28357 -0.21105 0.00000
|
|
77 20G+3 0.00000 1.33531 0.00000 0.00000 -0.35129
|
|
78 20G-3 0.00000 -0.42874 0.00000 0.00000 0.45315
|
|
79 20G+4 -0.89488 0.00000 -1.06984 0.26564 0.00000
|
|
80 20G-4 0.45073 0.00000 -0.35456 -0.43744 0.00000
|
|
81 21H 0 0.00000 -0.01175 0.00000 0.00000 0.04712
|
|
82 21H+1 -0.00232 0.00000 -0.00103 0.01832 0.00000
|
|
83 21H-1 -0.03753 0.00000 0.01188 0.03398 0.00000
|
|
84 21H+2 0.00000 -0.05509 0.00000 0.00000 0.02603
|
|
85 21H-2 0.00000 0.03611 0.00000 0.00000 0.07992
|
|
86 21H+3 0.02030 0.00000 -0.00347 0.02516 0.00000
|
|
87 21H-3 -0.07059 0.00000 0.01868 0.06381 0.00000
|
|
88 21H+4 0.00000 -0.00646 0.00000 0.00000 0.00380
|
|
89 21H-4 0.00000 -0.02227 0.00000 0.00000 -0.03663
|
|
90 21H+5 0.03411 0.00000 0.01036 -0.04204 0.00000
|
|
91 21H-5 -0.07437 0.00000 0.08227 0.03286 0.00000
|
|
92 2 O 1S 0.00301 0.00000 -0.07634 0.02217 0.00000
|
|
93 2S 0.01996 0.00000 0.05294 -0.02356 0.00000
|
|
94 3S 0.13954 0.00000 -0.58618 0.14519 0.00000
|
|
95 4S -0.10067 0.00000 2.35359 -0.99084 0.00000
|
|
96 5S -3.43423 0.00000 7.60564 -0.43785 0.00000
|
|
97 6S 0.16998 0.00000 3.35067 -1.84967 0.00000
|
|
98 7PX 0.00894 0.00000 -0.03188 -0.03431 0.00000
|
|
99 7PY 0.06048 0.00000 0.10730 -0.07672 0.00000
|
|
100 7PZ 0.00000 -0.01289 0.00000 0.00000 0.03917
|
|
101 8PX 0.20122 0.00000 -0.31557 -0.51790 0.00000
|
|
102 8PY 0.49690 0.00000 0.04002 -0.52222 0.00000
|
|
103 8PZ 0.00000 -0.21686 0.00000 0.00000 0.66707
|
|
104 9PX -0.64454 0.00000 0.65095 1.33034 0.00000
|
|
105 9PY -2.09266 0.00000 4.04811 0.40356 0.00000
|
|
106 9PZ 0.00000 0.75245 0.00000 0.00000 -1.75804
|
|
107 10PX 1.25239 0.00000 0.16177 -0.03989 0.00000
|
|
108 10PY 1.12598 0.00000 1.27235 -0.15353 0.00000
|
|
109 10PZ 0.00000 0.11556 0.00000 0.00000 -2.43010
|
|
110 11PX 0.16662 0.00000 0.00934 0.13189 0.00000
|
|
111 11PY 0.13029 0.00000 0.34125 -0.19223 0.00000
|
|
112 11PZ 0.00000 -0.02115 0.00000 0.00000 -0.21542
|
|
113 12D 0 -0.00522 0.00000 0.00408 -0.00220 0.00000
|
|
114 12D+1 0.00000 0.01370 0.00000 0.00000 -0.00078
|
|
115 12D-1 0.00000 0.00005 0.00000 0.00000 -0.02794
|
|
116 12D+2 -0.03503 0.00000 0.00742 -0.00170 0.00000
|
|
117 12D-2 -0.00351 0.00000 0.00654 0.02161 0.00000
|
|
118 13D 0 0.04583 0.00000 0.05463 -0.01655 0.00000
|
|
119 13D+1 0.00000 -0.02971 0.00000 0.00000 -0.00517
|
|
120 13D-1 0.00000 -0.00735 0.00000 0.00000 0.07316
|
|
121 13D+2 0.13354 0.00000 0.08969 -0.06580 0.00000
|
|
122 13D-2 0.02641 0.00000 0.00076 -0.07096 0.00000
|
|
123 14D 0 0.32431 0.00000 -0.66337 -0.01884 0.00000
|
|
124 14D+1 0.00000 0.46174 0.00000 0.00000 -0.08516
|
|
125 14D-1 0.00000 0.34673 0.00000 0.00000 -1.39227
|
|
126 14D+2 -0.26338 0.00000 -1.19530 -0.09212 0.00000
|
|
127 14D-2 -0.40067 0.00000 0.27731 0.82623 0.00000
|
|
128 15D 0 -0.47755 0.00000 0.30503 -0.18494 0.00000
|
|
129 15D+1 0.00000 0.56937 0.00000 0.00000 -0.22029
|
|
130 15D-1 0.00000 0.09137 0.00000 0.00000 -1.67788
|
|
131 15D+2 -0.98759 0.00000 0.70682 -0.34975 0.00000
|
|
132 15D-2 0.27114 0.00000 0.19160 0.17101 0.00000
|
|
133 16F 0 0.00000 0.00357 0.00000 0.00000 0.00110
|
|
134 16F+1 -0.00243 0.00000 -0.00392 -0.00483 0.00000
|
|
135 16F-1 0.00151 0.00000 0.01627 -0.01835 0.00000
|
|
136 16F+2 0.00000 0.01176 0.00000 0.00000 0.00459
|
|
137 16F-2 0.00000 0.00572 0.00000 0.00000 0.00744
|
|
138 16F+3 -0.00986 0.00000 -0.01116 -0.02267 0.00000
|
|
139 16F-3 -0.01646 0.00000 0.02215 -0.01354 0.00000
|
|
140 17F 0 0.00000 -0.03822 0.00000 0.00000 -0.03049
|
|
141 17F+1 0.02269 0.00000 0.02526 0.04446 0.00000
|
|
142 17F-1 0.03548 0.00000 -0.15749 0.13893 0.00000
|
|
143 17F+2 0.00000 -0.09279 0.00000 0.00000 -0.06587
|
|
144 17F-2 0.00000 -0.06172 0.00000 0.00000 -0.05546
|
|
145 17F+3 0.06659 0.00000 0.08620 0.20846 0.00000
|
|
146 17F-3 0.21799 0.00000 -0.21299 0.09986 0.00000
|
|
147 18F 0 0.00000 -0.04628 0.00000 0.00000 0.70382
|
|
148 18F+1 0.11592 0.00000 -0.04705 -0.11705 0.00000
|
|
149 18F-1 -0.22625 0.00000 0.23945 -0.11413 0.00000
|
|
150 18F+2 0.00000 0.02620 0.00000 0.00000 0.80286
|
|
151 18F-2 0.00000 0.71033 0.00000 0.00000 -0.16017
|
|
152 18F+3 0.23251 0.00000 -0.22096 -0.47793 0.00000
|
|
153 18F-3 -0.85614 0.00000 0.32473 -0.23596 0.00000
|
|
154 19G 0 0.00694 0.00000 -0.00488 0.01491 0.00000
|
|
155 19G+1 0.00000 0.01838 0.00000 0.00000 0.04813
|
|
156 19G-1 0.00000 -0.01367 0.00000 0.00000 0.01346
|
|
157 19G+2 -0.00918 0.00000 0.01493 0.00217 0.00000
|
|
158 19G-2 0.01354 0.00000 -0.00837 -0.00245 0.00000
|
|
159 19G+3 0.00000 -0.00314 0.00000 0.00000 -0.02376
|
|
160 19G-3 0.00000 0.01617 0.00000 0.00000 -0.01228
|
|
161 19G+4 -0.01154 0.00000 0.00550 0.00797 0.00000
|
|
162 19G-4 -0.00400 0.00000 -0.00366 -0.01516 0.00000
|
|
163 20G 0 -0.07403 0.00000 0.06924 -0.13263 0.00000
|
|
164 20G+1 0.00000 -0.15026 0.00000 0.00000 -0.39915
|
|
165 20G-1 0.00000 0.08200 0.00000 0.00000 -0.06156
|
|
166 20G+2 0.04205 0.00000 -0.06981 -0.02716 0.00000
|
|
167 20G-2 -0.08771 0.00000 0.07274 0.01868 0.00000
|
|
168 20G+3 0.00000 0.00838 0.00000 0.00000 0.21338
|
|
169 20G-3 0.00000 -0.15830 0.00000 0.00000 0.15251
|
|
170 20G+4 0.05276 0.00000 0.03468 -0.06198 0.00000
|
|
171 20G-4 0.08055 0.00000 0.03587 0.12512 0.00000
|
|
172 21H 0 0.00000 -0.00334 0.00000 0.00000 -0.00908
|
|
173 21H+1 0.00004 0.00000 -0.00050 0.00052 0.00000
|
|
174 21H-1 0.00257 0.00000 -0.00425 0.00088 0.00000
|
|
175 21H+2 0.00000 -0.00406 0.00000 0.00000 -0.01073
|
|
176 21H-2 0.00000 -0.00935 0.00000 0.00000 -0.00202
|
|
177 21H+3 -0.00103 0.00000 -0.00071 0.00258 0.00000
|
|
178 21H-3 0.00840 0.00000 -0.00606 0.00333 0.00000
|
|
179 21H+4 0.00000 -0.00092 0.00000 0.00000 -0.00537
|
|
180 21H-4 0.00000 -0.01112 0.00000 0.00000 0.00247
|
|
181 21H+5 -0.00680 0.00000 0.00588 0.00895 0.00000
|
|
182 21H-5 0.01720 0.00000 -0.00374 0.00669 0.00000
|
|
183 3 H 1S 0.00671 0.00000 0.01251 0.00536 0.00000
|
|
184 2S -0.21177 0.00000 -0.05267 0.10868 0.00000
|
|
185 3S -0.85789 0.00000 -7.85940 -0.92550 0.00000
|
|
186 4S -0.48858 0.00000 -4.52331 -0.50866 0.00000
|
|
187 5S 0.01686 0.00000 0.46722 -0.13918 0.00000
|
|
188 6PX -0.02518 0.00000 -0.04808 -0.06072 0.00000
|
|
189 6PY -0.03255 0.00000 -0.03612 0.06611 0.00000
|
|
190 6PZ 0.00000 -0.01775 0.00000 0.00000 -0.13455
|
|
191 7PX 0.22032 0.00000 0.40538 0.47882 0.00000
|
|
192 7PY 0.26871 0.00000 0.22069 -0.52592 0.00000
|
|
193 7PZ 0.00000 0.14560 0.00000 0.00000 1.03776
|
|
194 8PX -1.53892 0.00000 -3.58203 -0.74154 0.00000
|
|
195 8PY -1.04437 0.00000 1.86438 0.94380 0.00000
|
|
196 8PZ 0.00000 -0.33664 0.00000 0.00000 -0.93490
|
|
197 9PX -0.42579 0.00000 -2.04806 -0.55942 0.00000
|
|
198 9PY 0.60624 0.00000 0.69537 0.30574 0.00000
|
|
199 9PZ 0.00000 -0.00768 0.00000 0.00000 -0.56829
|
|
200 10D 0 0.08106 0.00000 -0.02691 0.06997 0.00000
|
|
201 10D+1 0.00000 0.11819 0.00000 0.00000 -0.11511
|
|
202 10D-1 0.00000 0.17941 0.00000 0.00000 0.04302
|
|
203 10D+2 0.07019 0.00000 -0.08626 -0.01782 0.00000
|
|
204 10D-2 -0.01489 0.00000 0.00090 0.08849 0.00000
|
|
205 11D 0 -0.51452 0.00000 0.29427 -0.53349 0.00000
|
|
206 11D+1 0.00000 -0.78246 0.00000 0.00000 0.85875
|
|
207 11D-1 0.00000 -1.14793 0.00000 0.00000 -0.32694
|
|
208 11D+2 -0.60435 0.00000 0.56115 0.19271 0.00000
|
|
209 11D-2 0.06826 0.00000 0.22353 -0.67789 0.00000
|
|
210 12D 0 0.66305 0.00000 0.40792 0.38976 0.00000
|
|
211 12D+1 0.00000 -0.14314 0.00000 0.00000 -0.75130
|
|
212 12D-1 0.00000 0.24467 0.00000 0.00000 0.52379
|
|
213 12D+2 0.29435 0.00000 -0.89575 -0.21144 0.00000
|
|
214 12D-2 0.24607 0.00000 0.45696 0.80732 0.00000
|
|
215 13F 0 0.00000 -0.01028 0.00000 0.00000 0.00805
|
|
216 13F+1 0.01478 0.00000 0.00565 0.01870 0.00000
|
|
217 13F-1 0.04301 0.00000 0.00933 -0.01888 0.00000
|
|
218 13F+2 0.00000 0.06607 0.00000 0.00000 -0.00426
|
|
219 13F-2 0.00000 0.04537 0.00000 0.00000 -0.00244
|
|
220 13F+3 -0.10936 0.00000 0.01910 0.00429 0.00000
|
|
221 13F-3 0.02034 0.00000 0.05795 0.01013 0.00000
|
|
222 14F 0 0.00000 0.20778 0.00000 0.00000 -0.00465
|
|
223 14F+1 -0.06799 0.00000 0.03105 -0.16113 0.00000
|
|
224 14F-1 -0.40392 0.00000 -0.15500 0.16969 0.00000
|
|
225 14F+2 0.00000 -0.82245 0.00000 0.00000 0.08527
|
|
226 14F-2 0.00000 -0.38105 0.00000 0.00000 0.16120
|
|
227 14F+3 0.78649 0.00000 -0.13627 -0.00659 0.00000
|
|
228 14F-3 -0.10081 0.00000 -0.30971 -0.07262 0.00000
|
|
229 15G 0 -0.00196 0.00000 0.00137 -0.00099 0.00000
|
|
230 15G+1 0.00000 0.00537 0.00000 0.00000 0.00609
|
|
231 15G-1 0.00000 0.00242 0.00000 0.00000 -0.00453
|
|
232 15G+2 0.00303 0.00000 0.00149 0.00601 0.00000
|
|
233 15G-2 -0.00241 0.00000 0.00600 -0.00513 0.00000
|
|
234 15G+3 0.00000 -0.00864 0.00000 0.00000 0.00768
|
|
235 15G-3 0.00000 0.01214 0.00000 0.00000 0.00363
|
|
236 15G+4 0.00315 0.00000 0.00013 -0.00357 0.00000
|
|
237 15G-4 0.00567 0.00000 0.00815 0.00618 0.00000
|
|
111 112 113 114 115
|
|
V V V V V
|
|
Eigenvalues -- 6.04669 6.05057 6.13055 6.32742 6.41124
|
|
1 1 C 1S 0.00000 -0.01360 0.00000 -0.03747 0.00876
|
|
2 2S 0.00000 0.07198 0.00000 0.25570 0.00733
|
|
3 3S 0.00000 0.03415 0.00000 0.43320 0.16592
|
|
4 4S 0.00000 0.83849 0.00000 1.47942 0.02162
|
|
5 5S 0.00000 -0.02124 0.00000 -4.25481 -1.24862
|
|
6 6S 0.00000 0.08611 0.00000 -0.10004 0.20480
|
|
7 7PX 0.00000 -0.01626 0.00000 -0.07800 0.02846
|
|
8 7PY 0.00000 -0.01254 0.00000 0.02915 -0.00387
|
|
9 7PZ 0.06492 0.00000 0.02002 0.00000 0.00000
|
|
10 8PX 0.00000 -0.03208 0.00000 0.30075 0.11551
|
|
11 8PY 0.00000 0.03521 0.00000 1.06426 -0.90325
|
|
12 8PZ 0.67563 0.00000 0.34004 0.00000 0.00000
|
|
13 9PX 0.00000 -0.87547 0.00000 -3.38203 0.58910
|
|
14 9PY 0.00000 -0.01537 0.00000 -4.91378 1.99305
|
|
15 9PZ -4.06120 0.00000 -1.46088 0.00000 0.00000
|
|
16 10PX 0.00000 -0.57418 0.00000 -0.73150 -0.24539
|
|
17 10PY 0.00000 0.60834 0.00000 -1.45406 0.39176
|
|
18 10PZ -1.33888 0.00000 -0.29042 0.00000 0.00000
|
|
19 11PX 0.00000 -0.04179 0.00000 -0.05904 -0.16242
|
|
20 11PY 0.00000 0.03535 0.00000 -0.00486 0.15067
|
|
21 11PZ -0.02353 0.00000 -0.07207 0.00000 0.00000
|
|
22 12D 0 0.00000 0.01375 0.00000 0.04655 -0.02057
|
|
23 12D+1 -0.00510 0.00000 0.02060 0.00000 0.00000
|
|
24 12D-1 0.02783 0.00000 0.00126 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00646 0.00000 0.00385 -0.00966
|
|
26 12D-2 0.00000 0.02070 0.00000 0.06060 -0.03580
|
|
27 13D 0 0.00000 -0.13744 0.00000 -0.60879 0.12545
|
|
28 13D+1 0.17636 0.00000 0.07440 0.00000 0.00000
|
|
29 13D-1 -0.50922 0.00000 -0.25556 0.00000 0.00000
|
|
30 13D+2 0.00000 -0.17943 0.00000 -0.01028 -0.39215
|
|
31 13D-2 0.00000 -0.21194 0.00000 -1.00402 0.18882
|
|
32 14D 0 0.00000 0.02650 0.00000 1.43998 0.25734
|
|
33 14D+1 -0.30971 0.00000 -0.65332 0.00000 0.00000
|
|
34 14D-1 4.53466 0.00000 2.91615 0.00000 0.00000
|
|
35 14D+2 0.00000 0.40624 0.00000 -0.07951 1.54556
|
|
36 14D-2 0.00000 0.88051 0.00000 8.56874 -1.11693
|
|
37 15D 0 0.00000 -0.00574 0.00000 0.13872 0.10718
|
|
38 15D+1 -0.09778 0.00000 -0.23581 0.00000 0.00000
|
|
39 15D-1 0.96266 0.00000 0.63933 0.00000 0.00000
|
|
40 15D+2 0.00000 0.26048 0.00000 -0.30917 1.10454
|
|
41 15D-2 0.00000 -0.01209 0.00000 1.66682 -0.04311
|
|
42 16F 0 -0.08593 0.00000 -0.05198 0.00000 0.00000
|
|
43 16F+1 0.00000 -0.00643 0.00000 -0.02735 -0.01174
|
|
44 16F-1 0.00000 0.00366 0.00000 -0.05585 0.05949
|
|
45 16F+2 -0.09986 0.00000 -0.04202 0.00000 0.00000
|
|
46 16F-2 -0.00792 0.00000 0.00357 0.00000 0.00000
|
|
47 16F+3 0.00000 -0.02213 0.00000 -0.08201 -0.01704
|
|
48 16F-3 0.00000 0.01472 0.00000 -0.01745 0.00267
|
|
49 17F 0 1.15271 0.00000 0.68127 0.00000 0.00000
|
|
50 17F+1 0.00000 0.19993 0.00000 0.29830 0.09613
|
|
51 17F-1 0.00000 -0.12798 0.00000 0.65367 -0.59531
|
|
52 17F+2 1.48214 0.00000 0.63868 0.00000 0.00000
|
|
53 17F-2 0.07528 0.00000 -0.03751 0.00000 0.00000
|
|
54 17F+3 0.00000 0.29763 0.00000 1.50602 0.24753
|
|
55 17F-3 0.00000 -0.12814 0.00000 0.21029 -0.50996
|
|
56 18F 0 0.66537 0.00000 0.14957 0.00000 0.00000
|
|
57 18F+1 0.00000 0.16373 0.00000 0.17871 -0.03015
|
|
58 18F-1 0.00000 -0.10126 0.00000 0.36601 0.04254
|
|
59 18F+2 1.23495 0.00000 0.68403 0.00000 0.00000
|
|
60 18F-2 -0.23006 0.00000 -0.38999 0.00000 0.00000
|
|
61 18F+3 0.00000 0.02606 0.00000 1.66013 -1.10862
|
|
62 18F-3 0.00000 -0.05528 0.00000 0.03215 -0.88737
|
|
63 19G 0 0.00000 -0.00076 0.00000 0.03445 -0.01082
|
|
64 19G+1 0.00136 0.00000 0.05514 0.00000 0.00000
|
|
65 19G-1 0.01445 0.00000 -0.01163 0.00000 0.00000
|
|
66 19G+2 0.00000 0.01128 0.00000 0.01214 -0.02009
|
|
67 19G-2 0.00000 0.00417 0.00000 0.04025 0.00119
|
|
68 19G+3 0.00920 0.00000 0.00996 0.00000 0.00000
|
|
69 19G-3 0.01909 0.00000 0.04894 0.00000 0.00000
|
|
70 19G+4 0.00000 -0.00088 0.00000 0.01150 0.06742
|
|
71 19G-4 0.00000 -0.01127 0.00000 0.02319 -0.05958
|
|
72 20G 0 0.00000 0.19290 0.00000 -0.41748 0.05967
|
|
73 20G+1 0.17526 0.00000 -0.17199 0.00000 0.00000
|
|
74 20G-1 -0.90662 0.00000 -0.53143 0.00000 0.00000
|
|
75 20G+2 0.00000 -0.25797 0.00000 -0.13069 -0.04070
|
|
76 20G-2 0.00000 0.03830 0.00000 -1.11803 0.02514
|
|
77 20G+3 -0.19096 0.00000 0.08855 0.00000 0.00000
|
|
78 20G-3 -0.69507 0.00000 -0.47916 0.00000 0.00000
|
|
79 20G+4 0.00000 0.03323 0.00000 0.31499 -0.61990
|
|
80 20G-4 0.00000 -0.16814 0.00000 -2.21348 1.06404
|
|
81 21H 0 -0.04495 0.00000 0.08283 0.00000 0.00000
|
|
82 21H+1 0.00000 0.04775 0.00000 -0.04007 0.06524
|
|
83 21H-1 0.00000 0.05499 0.00000 -0.02822 0.02493
|
|
84 21H+2 -0.01174 0.00000 -0.05726 0.00000 0.00000
|
|
85 21H-2 0.07298 0.00000 0.00459 0.00000 0.00000
|
|
86 21H+3 0.00000 -0.00828 0.00000 0.03765 0.15894
|
|
87 21H-3 0.00000 -0.09850 0.00000 -0.02908 -0.04759
|
|
88 21H+4 -0.05858 0.00000 -0.07453 0.00000 0.00000
|
|
89 21H-4 -0.04005 0.00000 -0.02222 0.00000 0.00000
|
|
90 21H+5 0.00000 -0.02651 0.00000 -0.19451 0.01171
|
|
91 21H-5 0.00000 0.00592 0.00000 0.01381 0.02351
|
|
92 2 O 1S 0.00000 -0.00785 0.00000 0.00435 -0.02504
|
|
93 2S 0.00000 0.00830 0.00000 -0.01024 0.02989
|
|
94 3S 0.00000 -0.05475 0.00000 -0.01026 -0.16788
|
|
95 4S 0.00000 0.34512 0.00000 0.33129 0.90197
|
|
96 5S 0.00000 0.14248 0.00000 -2.15951 2.55863
|
|
97 6S 0.00000 0.27234 0.00000 -0.40028 -0.10036
|
|
98 7PX 0.00000 -0.01046 0.00000 -0.05216 0.00467
|
|
99 7PY 0.00000 0.02127 0.00000 0.01313 0.02940
|
|
100 7PZ -0.05290 0.00000 -0.02750 0.00000 0.00000
|
|
101 8PX 0.00000 -0.16139 0.00000 -1.17928 0.21862
|
|
102 8PY 0.00000 0.14157 0.00000 0.33585 0.01426
|
|
103 8PZ -0.95655 0.00000 -0.51438 0.00000 0.00000
|
|
104 9PX 0.00000 0.40893 0.00000 3.75201 -1.01841
|
|
105 9PY 0.00000 -0.03012 0.00000 -1.27997 1.36288
|
|
106 9PZ 2.56710 0.00000 1.44893 0.00000 0.00000
|
|
107 10PX 0.00000 0.60630 0.00000 5.45131 -0.87475
|
|
108 10PY 0.00000 -0.12627 0.00000 -0.48490 -0.25160
|
|
109 10PZ 3.95363 0.00000 2.02565 0.00000 0.00000
|
|
110 11PX 0.00000 0.08183 0.00000 0.60723 0.06325
|
|
111 11PY 0.00000 -0.00130 0.00000 -0.00809 -0.21568
|
|
112 11PZ 0.47874 0.00000 0.27696 0.00000 0.00000
|
|
113 12D 0 0.00000 0.00124 0.00000 0.00136 0.00402
|
|
114 12D+1 -0.00067 0.00000 0.00198 0.00000 0.00000
|
|
115 12D-1 0.04146 0.00000 0.02130 0.00000 0.00000
|
|
116 12D+2 0.00000 0.00256 0.00000 0.00380 0.00406
|
|
117 12D-2 0.00000 0.00571 0.00000 0.04599 -0.00301
|
|
118 13D 0 0.00000 0.00737 0.00000 -0.02669 0.03162
|
|
119 13D+1 0.00178 0.00000 -0.01150 0.00000 0.00000
|
|
120 13D-1 -0.10709 0.00000 -0.05428 0.00000 0.00000
|
|
121 13D+2 0.00000 0.01154 0.00000 -0.00909 0.02608
|
|
122 13D-2 0.00000 -0.00813 0.00000 -0.11584 0.03146
|
|
123 14D 0 0.00000 0.00488 0.00000 0.16435 -0.09405
|
|
124 14D+1 -0.03067 0.00000 0.02972 0.00000 0.00000
|
|
125 14D-1 2.12061 0.00000 1.16645 0.00000 0.00000
|
|
126 14D+2 0.00000 0.04406 0.00000 0.49703 -0.38708
|
|
127 14D-2 0.00000 0.34474 0.00000 3.02332 -0.61277
|
|
128 15D 0 0.00000 0.11105 0.00000 -0.06653 0.59024
|
|
129 15D+1 -0.06117 0.00000 -0.08151 0.00000 0.00000
|
|
130 15D-1 2.72546 0.00000 1.41545 0.00000 0.00000
|
|
131 15D+2 0.00000 0.16366 0.00000 0.16148 0.10241
|
|
132 15D-2 0.00000 0.48477 0.00000 3.63885 -0.38904
|
|
133 16F 0 -0.00304 0.00000 0.00242 0.00000 0.00000
|
|
134 16F+1 0.00000 0.00504 0.00000 0.00775 0.01135
|
|
135 16F-1 0.00000 0.00459 0.00000 0.00035 0.01014
|
|
136 16F+2 0.00187 0.00000 0.00019 0.00000 0.00000
|
|
137 16F-2 0.00079 0.00000 0.01234 0.00000 0.00000
|
|
138 16F+3 0.00000 0.00147 0.00000 0.01839 -0.02399
|
|
139 16F-3 0.00000 0.00539 0.00000 0.00647 0.01262
|
|
140 17F 0 0.06876 0.00000 0.00427 0.00000 0.00000
|
|
141 17F+1 0.00000 -0.03751 0.00000 -0.04101 -0.09805
|
|
142 17F-1 0.00000 -0.04044 0.00000 -0.00333 -0.10624
|
|
143 17F+2 0.04559 0.00000 0.03263 0.00000 0.00000
|
|
144 17F-2 -0.00466 0.00000 -0.10299 0.00000 0.00000
|
|
145 17F+3 0.00000 -0.00131 0.00000 -0.05160 0.20244
|
|
146 17F-3 0.00000 -0.05170 0.00000 -0.05322 -0.12835
|
|
147 18F 0 -1.02948 0.00000 -0.51403 0.00000 0.00000
|
|
148 18F+1 0.00000 -0.06773 0.00000 -0.53875 -0.02584
|
|
149 18F-1 0.00000 0.07829 0.00000 -0.07128 0.34927
|
|
150 18F+2 -1.34345 0.00000 -0.73075 0.00000 0.00000
|
|
151 18F-2 -0.04470 0.00000 0.01507 0.00000 0.00000
|
|
152 18F+3 0.00000 -0.30161 0.00000 -2.06100 0.10186
|
|
153 18F-3 0.00000 0.11081 0.00000 0.22756 -0.08102
|
|
154 19G 0 0.00000 0.08402 0.00000 -0.01375 -0.01284
|
|
155 19G+1 0.06858 0.00000 -0.07169 0.00000 0.00000
|
|
156 19G-1 0.01053 0.00000 0.02350 0.00000 0.00000
|
|
157 19G+2 0.00000 -0.07795 0.00000 0.00626 0.01088
|
|
158 19G-2 0.00000 0.00861 0.00000 0.02992 0.05994
|
|
159 19G+3 -0.02801 0.00000 0.01902 0.00000 0.00000
|
|
160 19G-3 -0.00083 0.00000 -0.01776 0.00000 0.00000
|
|
161 19G+4 0.00000 0.01478 0.00000 -0.01494 0.01152
|
|
162 19G-4 0.00000 0.00041 0.00000 0.01726 -0.02584
|
|
163 20G 0 0.00000 -0.72337 0.00000 0.11660 0.13180
|
|
164 20G+1 -0.59130 0.00000 0.63189 0.00000 0.00000
|
|
165 20G-1 -0.18566 0.00000 -0.26517 0.00000 0.00000
|
|
166 20G+2 0.00000 0.67511 0.00000 -0.06853 -0.08232
|
|
167 20G-2 0.00000 -0.08864 0.00000 -0.35700 -0.53945
|
|
168 20G+3 0.24195 0.00000 -0.15627 0.00000 0.00000
|
|
169 20G-3 -0.07952 0.00000 0.11056 0.00000 0.00000
|
|
170 20G+4 0.00000 -0.12773 0.00000 0.11091 -0.07572
|
|
171 20G-4 0.00000 -0.03079 0.00000 -0.36602 0.31268
|
|
172 21H 0 0.01324 0.00000 0.00473 0.00000 0.00000
|
|
173 21H+1 0.00000 0.00069 0.00000 0.00243 -0.00107
|
|
174 21H-1 0.00000 -0.00316 0.00000 0.00120 -0.00905
|
|
175 21H+2 0.01890 0.00000 0.00803 0.00000 0.00000
|
|
176 21H-2 -0.00116 0.00000 -0.00177 0.00000 0.00000
|
|
177 21H+3 0.00000 0.00135 0.00000 0.01081 -0.00150
|
|
178 21H-3 0.00000 -0.00091 0.00000 0.00134 -0.00430
|
|
179 21H+4 0.01672 0.00000 0.01272 0.00000 0.00000
|
|
180 21H-4 0.00047 0.00000 -0.00222 0.00000 0.00000
|
|
181 21H+5 0.00000 0.00572 0.00000 0.02873 0.00709
|
|
182 21H-5 0.00000 -0.00430 0.00000 -0.00395 0.00103
|
|
183 3 H 1S 0.00000 0.00423 0.00000 -0.00184 -0.00614
|
|
184 2S 0.00000 -0.03813 0.00000 -0.14941 0.03562
|
|
185 3S 0.00000 -0.25029 0.00000 4.92765 0.03884
|
|
186 4S 0.00000 -0.75165 0.00000 1.97590 -0.54013
|
|
187 5S 0.00000 0.01337 0.00000 -0.09283 -0.13460
|
|
188 6PX 0.00000 0.00339 0.00000 0.01218 0.10164
|
|
189 6PY 0.00000 0.01320 0.00000 0.00232 0.08603
|
|
190 6PZ -0.02377 0.00000 -0.14775 0.00000 0.00000
|
|
191 7PX 0.00000 -0.01460 0.00000 -0.14148 -0.85313
|
|
192 7PY 0.00000 -0.11427 0.00000 -0.05487 -0.68532
|
|
193 7PZ 0.20234 0.00000 1.18095 0.00000 0.00000
|
|
194 8PX 0.00000 -0.03997 0.00000 2.73117 0.46698
|
|
195 8PY 0.00000 0.40637 0.00000 0.16136 0.23087
|
|
196 8PZ -0.46304 0.00000 -1.48049 0.00000 0.00000
|
|
197 9PX 0.00000 -0.21581 0.00000 1.00738 0.43937
|
|
198 9PY 0.00000 0.21329 0.00000 -0.30118 0.84585
|
|
199 9PZ -0.20996 0.00000 -0.60137 0.00000 0.00000
|
|
200 10D 0 0.00000 -0.02478 0.00000 0.03428 -0.01255
|
|
201 10D+1 -0.02627 0.00000 -0.05196 0.00000 0.00000
|
|
202 10D-1 -0.00230 0.00000 0.04942 0.00000 0.00000
|
|
203 10D+2 0.00000 -0.00008 0.00000 -0.03296 0.12032
|
|
204 10D-2 0.00000 -0.00106 0.00000 -0.09979 0.07191
|
|
205 11D 0 0.00000 0.18750 0.00000 -0.34616 0.13798
|
|
206 11D+1 0.16917 0.00000 0.41886 0.00000 0.00000
|
|
207 11D-1 0.02163 0.00000 -0.40140 0.00000 0.00000
|
|
208 11D+2 0.00000 0.01980 0.00000 0.46248 -1.00216
|
|
209 11D-2 0.00000 0.02917 0.00000 0.66697 -0.52652
|
|
210 12D 0 0.00000 0.21947 0.00000 -0.33147 -0.02600
|
|
211 12D+1 -0.16321 0.00000 -1.06000 0.00000 0.00000
|
|
212 12D-1 0.20796 0.00000 0.61274 0.00000 0.00000
|
|
213 12D+2 0.00000 0.01522 0.00000 0.80381 1.00039
|
|
214 12D-2 0.00000 0.15729 0.00000 0.29104 -0.09572
|
|
215 13F 0 0.00711 0.00000 -0.00396 0.00000 0.00000
|
|
216 13F+1 0.00000 -0.01869 0.00000 0.00321 0.00283
|
|
217 13F-1 0.00000 0.01563 0.00000 0.00638 0.00972
|
|
218 13F+2 -0.03131 0.00000 0.00850 0.00000 0.00000
|
|
219 13F-2 0.01233 0.00000 0.00073 0.00000 0.00000
|
|
220 13F+3 0.00000 0.01107 0.00000 -0.00036 0.01561
|
|
221 13F-3 0.00000 -0.00074 0.00000 -0.07326 0.03867
|
|
222 14F 0 0.00208 0.00000 0.22752 0.00000 0.00000
|
|
223 14F+1 0.00000 0.25763 0.00000 -0.22810 -0.08832
|
|
224 14F-1 0.00000 -0.21945 0.00000 -0.12986 -0.06235
|
|
225 14F+2 0.20983 0.00000 -0.23675 0.00000 0.00000
|
|
226 14F-2 -0.06244 0.00000 0.19100 0.00000 0.00000
|
|
227 14F+3 0.00000 -0.05770 0.00000 0.53112 -0.17288
|
|
228 14F-3 0.00000 0.06824 0.00000 0.66209 -0.49819
|
|
229 15G 0 0.00000 -0.00302 0.00000 0.00273 0.00446
|
|
230 15G+1 0.00281 0.00000 0.00882 0.00000 0.00000
|
|
231 15G-1 -0.00551 0.00000 -0.00900 0.00000 0.00000
|
|
232 15G+2 0.00000 0.00428 0.00000 0.00932 0.00156
|
|
233 15G-2 0.00000 -0.00077 0.00000 0.00177 0.00770
|
|
234 15G+3 -0.00728 0.00000 -0.00099 0.00000 0.00000
|
|
235 15G-3 0.00938 0.00000 0.00873 0.00000 0.00000
|
|
236 15G+4 0.00000 0.00443 0.00000 0.01097 0.00632
|
|
237 15G-4 0.00000 0.00025 0.00000 -0.01021 -0.00499
|
|
116 117 118 119 120
|
|
V V V V V
|
|
Eigenvalues -- 6.52228 6.60968 6.94230 7.01314 7.06686
|
|
1 1 C 1S 0.01230 0.00000 -0.00005 -0.00419 0.00000
|
|
2 2S -0.02048 0.00000 0.15724 -0.13306 0.00000
|
|
3 3S 0.27503 0.00000 1.03660 -0.72381 0.00000
|
|
4 4S -2.06396 0.00000 -3.57024 1.03982 0.00000
|
|
5 5S -0.43225 0.00000 -2.99979 5.05770 0.00000
|
|
6 6S -0.68371 0.00000 -0.71413 0.81195 0.00000
|
|
7 7PX 0.01355 0.00000 0.03951 -0.11922 0.00000
|
|
8 7PY 0.03204 0.00000 0.06223 -0.08135 0.00000
|
|
9 7PZ 0.00000 -0.06194 0.00000 0.00000 0.09785
|
|
10 8PX 0.20170 0.00000 1.69940 0.81671 0.00000
|
|
11 8PY -0.24561 0.00000 -2.53983 -0.02424 0.00000
|
|
12 8PZ 0.00000 0.13793 0.00000 0.00000 0.47598
|
|
13 9PX 0.94779 0.00000 -8.75295 -5.20944 0.00000
|
|
14 9PY 2.58965 0.00000 17.90139 -1.07252 0.00000
|
|
15 9PZ 0.00000 -1.04569 0.00000 0.00000 -2.68401
|
|
16 10PX -0.20362 0.00000 -4.93229 -2.06219 0.00000
|
|
17 10PY 1.62881 0.00000 8.69568 1.10630 0.00000
|
|
18 10PZ 0.00000 -0.21389 0.00000 0.00000 -0.53065
|
|
19 11PX 0.21619 0.00000 0.08502 -0.14695 0.00000
|
|
20 11PY -0.13187 0.00000 0.09473 0.03477 0.00000
|
|
21 11PZ 0.00000 -0.00672 0.00000 0.00000 0.03280
|
|
22 12D 0 -0.02906 0.00000 -0.05434 0.01957 0.00000
|
|
23 12D+1 0.00000 -0.01001 0.00000 0.00000 0.03430
|
|
24 12D-1 0.00000 0.00681 0.00000 0.00000 0.00220
|
|
25 12D+2 0.00840 0.00000 -0.03032 0.04286 0.00000
|
|
26 12D-2 -0.01747 0.00000 -0.04750 0.01215 0.00000
|
|
27 13D 0 0.20158 0.00000 0.28416 -0.18046 0.00000
|
|
28 13D+1 0.00000 0.13913 0.00000 0.00000 0.10258
|
|
29 13D-1 0.00000 -0.02900 0.00000 0.00000 -0.22065
|
|
30 13D+2 0.25752 0.00000 0.36756 -0.13956 0.00000
|
|
31 13D-2 0.21143 0.00000 -0.01753 0.37353 0.00000
|
|
32 14D 0 -0.11750 0.00000 0.01023 -0.70021 0.00000
|
|
33 14D+1 0.00000 0.62662 0.00000 0.00000 3.21999
|
|
34 14D-1 0.00000 -0.20794 0.00000 0.00000 -2.94800
|
|
35 14D+2 -1.44484 0.00000 7.68084 4.20631 0.00000
|
|
36 14D-2 -1.43834 0.00000 -4.11366 -0.36802 0.00000
|
|
37 15D 0 0.03586 0.00000 -0.03276 -0.29665 0.00000
|
|
38 15D+1 0.00000 0.12230 0.00000 0.00000 0.34759
|
|
39 15D-1 0.00000 -0.07351 0.00000 0.00000 -0.45705
|
|
40 15D+2 -0.35232 0.00000 2.20113 0.84605 0.00000
|
|
41 15D-2 -0.30038 0.00000 -1.12106 -0.61657 0.00000
|
|
42 16F 0 0.00000 -0.03411 0.00000 0.00000 -0.02847
|
|
43 16F+1 -0.02426 0.00000 -0.10654 -0.03490 0.00000
|
|
44 16F-1 0.00712 0.00000 0.09278 -0.01940 0.00000
|
|
45 16F+2 0.00000 -0.01103 0.00000 0.00000 0.09267
|
|
46 16F-2 0.00000 -0.01483 0.00000 0.00000 -0.04107
|
|
47 16F+3 -0.05419 0.00000 -0.01092 0.02649 0.00000
|
|
48 16F-3 -0.02105 0.00000 -0.09366 -0.00309 0.00000
|
|
49 17F 0 0.00000 0.35908 0.00000 0.00000 0.86127
|
|
50 17F+1 0.10074 0.00000 1.07343 0.57735 0.00000
|
|
51 17F-1 -0.06055 0.00000 -1.85799 0.25724 0.00000
|
|
52 17F+2 0.00000 -0.31777 0.00000 0.00000 -0.77013
|
|
53 17F-2 0.00000 0.14724 0.00000 0.00000 1.04473
|
|
54 17F+3 0.15566 0.00000 0.67826 -1.29742 0.00000
|
|
55 17F-3 -0.01667 0.00000 -0.14969 0.74749 0.00000
|
|
56 18F 0 0.00000 0.13825 0.00000 0.00000 0.64773
|
|
57 18F+1 -0.00097 0.00000 0.91662 0.31222 0.00000
|
|
58 18F-1 -0.35238 0.00000 -1.50236 -0.11220 0.00000
|
|
59 18F+2 0.00000 -0.27923 0.00000 0.00000 -0.17244
|
|
60 18F-2 0.00000 0.22568 0.00000 0.00000 1.00374
|
|
61 18F+3 0.82587 0.00000 0.71515 -1.34260 0.00000
|
|
62 18F-3 0.23529 0.00000 -0.21750 0.82316 0.00000
|
|
63 19G 0 -0.03926 0.00000 -0.08563 -0.02018 0.00000
|
|
64 19G+1 0.00000 -0.01791 0.00000 0.00000 0.04711
|
|
65 19G-1 0.00000 0.05972 0.00000 0.00000 -0.00989
|
|
66 19G+2 -0.00201 0.00000 -0.06671 -0.03306 0.00000
|
|
67 19G-2 0.03472 0.00000 -0.06183 0.04167 0.00000
|
|
68 19G+3 0.00000 0.00420 0.00000 0.00000 0.09975
|
|
69 19G-3 0.00000 -0.06312 0.00000 0.00000 0.01375
|
|
70 19G+4 -0.05302 0.00000 0.02238 0.03497 0.00000
|
|
71 19G-4 0.04430 0.00000 0.01584 0.00102 0.00000
|
|
72 20G 0 -0.00853 0.00000 0.24761 0.04353 0.00000
|
|
73 20G+1 0.00000 -0.00097 0.00000 0.00000 -0.85229
|
|
74 20G-1 0.00000 -0.33003 0.00000 0.00000 0.85686
|
|
75 20G+2 0.08150 0.00000 -0.61975 -0.39531 0.00000
|
|
76 20G-2 -0.21042 0.00000 0.73864 -0.04236 0.00000
|
|
77 20G+3 0.00000 0.40669 0.00000 0.00000 -0.75899
|
|
78 20G-3 0.00000 0.28036 0.00000 0.00000 -0.78463
|
|
79 20G+4 0.13582 0.00000 -1.73973 0.70958 0.00000
|
|
80 20G-4 0.25350 0.00000 -0.60641 -0.95571 0.00000
|
|
81 21H 0 0.00000 0.07269 0.00000 0.00000 -0.13483
|
|
82 21H+1 0.07920 0.00000 -0.04874 -0.01221 0.00000
|
|
83 21H-1 0.09302 0.00000 0.13967 0.11500 0.00000
|
|
84 21H+2 0.00000 0.08010 0.00000 0.00000 0.08837
|
|
85 21H-2 0.00000 -0.17556 0.00000 0.00000 -0.16143
|
|
86 21H+3 0.04384 0.00000 -0.04668 0.15846 0.00000
|
|
87 21H-3 0.01643 0.00000 0.12949 0.02232 0.00000
|
|
88 21H+4 0.00000 -0.11091 0.00000 0.00000 0.08732
|
|
89 21H-4 0.00000 0.03857 0.00000 0.00000 -0.05331
|
|
90 21H+5 0.01545 0.00000 0.07403 -0.08578 0.00000
|
|
91 21H-5 -0.08883 0.00000 0.13686 0.13545 0.00000
|
|
92 2 O 1S 0.01514 0.00000 -0.01736 0.00134 0.00000
|
|
93 2S -0.01938 0.00000 0.01011 0.00084 0.00000
|
|
94 3S 0.12105 0.00000 -0.10135 -0.00736 0.00000
|
|
95 4S -1.06277 0.00000 -1.12693 0.07672 0.00000
|
|
96 5S 1.33360 0.00000 15.21049 0.09388 0.00000
|
|
97 6S 1.88890 0.00000 9.49198 0.11830 0.00000
|
|
98 7PX 0.00756 0.00000 0.00978 -0.02035 0.00000
|
|
99 7PY -0.02791 0.00000 -0.00394 -0.01028 0.00000
|
|
100 7PZ 0.00000 -0.00434 0.00000 0.00000 0.01498
|
|
101 8PX 0.11288 0.00000 -0.03929 -0.06677 0.00000
|
|
102 8PY -0.31609 0.00000 -1.03051 0.02740 0.00000
|
|
103 8PZ 0.00000 0.00275 0.00000 0.00000 0.13229
|
|
104 9PX -0.28934 0.00000 0.13760 0.31796 0.00000
|
|
105 9PY 0.37179 0.00000 6.15981 0.03252 0.00000
|
|
106 9PZ 0.00000 -0.03395 0.00000 0.00000 -0.34917
|
|
107 10PX 0.01940 0.00000 1.14804 -0.46312 0.00000
|
|
108 10PY 1.54455 0.00000 8.13917 -0.38114 0.00000
|
|
109 10PZ 0.00000 0.06641 0.00000 0.00000 -0.69948
|
|
110 11PX -0.13786 0.00000 0.04785 0.07538 0.00000
|
|
111 11PY 0.34994 0.00000 1.11143 0.01883 0.00000
|
|
112 11PZ 0.00000 0.01233 0.00000 0.00000 -0.11919
|
|
113 12D 0 -0.00757 0.00000 -0.01363 -0.00711 0.00000
|
|
114 12D+1 0.00000 0.00562 0.00000 0.00000 0.02035
|
|
115 12D-1 0.00000 -0.00578 0.00000 0.00000 0.00865
|
|
116 12D+2 -0.00398 0.00000 -0.00964 0.00920 0.00000
|
|
117 12D-2 -0.00667 0.00000 0.01323 -0.02269 0.00000
|
|
118 13D 0 0.00839 0.00000 0.13574 0.06179 0.00000
|
|
119 13D+1 0.00000 -0.02384 0.00000 0.00000 -0.26092
|
|
120 13D-1 0.00000 0.05886 0.00000 0.00000 -0.15822
|
|
121 13D+2 -0.01744 0.00000 0.03578 -0.05358 0.00000
|
|
122 13D-2 0.01764 0.00000 -0.09715 0.24389 0.00000
|
|
123 14D 0 -0.24971 0.00000 -1.23118 -0.07832 0.00000
|
|
124 14D+1 0.00000 0.15771 0.00000 0.00000 -0.01325
|
|
125 14D-1 0.00000 -0.04972 0.00000 0.00000 -0.21909
|
|
126 14D+2 -0.20033 0.00000 -2.30506 0.26220 0.00000
|
|
127 14D-2 -0.25236 0.00000 0.35716 -0.02538 0.00000
|
|
128 15D 0 -0.49030 0.00000 -0.92323 0.07583 0.00000
|
|
129 15D+1 0.00000 0.08464 0.00000 0.00000 -0.14311
|
|
130 15D-1 0.00000 0.12335 0.00000 0.00000 -0.66923
|
|
131 15D+2 -0.40690 0.00000 -2.08101 0.33803 0.00000
|
|
132 15D-2 -0.15586 0.00000 0.63453 0.05582 0.00000
|
|
133 16F 0 0.00000 0.04181 0.00000 0.00000 0.01716
|
|
134 16F+1 0.02995 0.00000 -0.00843 0.06445 0.00000
|
|
135 16F-1 -0.01951 0.00000 -0.02710 -0.04967 0.00000
|
|
136 16F+2 0.00000 -0.01846 0.00000 0.00000 -0.03576
|
|
137 16F-2 0.00000 0.01987 0.00000 0.00000 0.05656
|
|
138 16F+3 0.00542 0.00000 -0.01348 0.01583 0.00000
|
|
139 16F-3 0.00590 0.00000 0.01845 0.02094 0.00000
|
|
140 17F 0 0.00000 -0.37011 0.00000 0.00000 -0.14324
|
|
141 17F+1 -0.25763 0.00000 0.09124 -0.60027 0.00000
|
|
142 17F-1 0.20249 0.00000 0.29191 0.45122 0.00000
|
|
143 17F+2 0.00000 0.14848 0.00000 0.00000 0.32049
|
|
144 17F-2 0.00000 -0.19492 0.00000 0.00000 -0.55425
|
|
145 17F+3 -0.06411 0.00000 0.17037 -0.20673 0.00000
|
|
146 17F-3 -0.03474 0.00000 -0.12603 -0.24574 0.00000
|
|
147 18F 0 0.00000 -0.04191 0.00000 0.00000 0.47522
|
|
148 18F+1 0.05365 0.00000 -0.02691 0.26152 0.00000
|
|
149 18F-1 -0.38514 0.00000 -0.53574 -0.17280 0.00000
|
|
150 18F+2 0.00000 0.00534 0.00000 0.00000 0.11648
|
|
151 18F-2 0.00000 0.24415 0.00000 0.00000 -0.05852
|
|
152 18F+3 0.25036 0.00000 -0.41574 -0.06312 0.00000
|
|
153 18F-3 -0.07232 0.00000 -0.95709 0.46984 0.00000
|
|
154 19G 0 0.00595 0.00000 0.01168 0.00639 0.00000
|
|
155 19G+1 0.00000 0.00935 0.00000 0.00000 -0.01999
|
|
156 19G-1 0.00000 0.06358 0.00000 0.00000 -0.04794
|
|
157 19G+2 0.00031 0.00000 -0.00471 0.00959 0.00000
|
|
158 19G-2 0.06437 0.00000 -0.02602 -0.00015 0.00000
|
|
159 19G+3 0.00000 -0.00350 0.00000 0.00000 -0.02862
|
|
160 19G-3 0.00000 -0.06043 0.00000 0.00000 0.00950
|
|
161 19G+4 -0.01574 0.00000 -0.02379 0.02545 0.00000
|
|
162 19G-4 -0.02512 0.00000 0.01093 0.02870 0.00000
|
|
163 20G 0 -0.05550 0.00000 -0.08030 -0.08224 0.00000
|
|
164 20G+1 0.00000 -0.08747 0.00000 0.00000 0.23178
|
|
165 20G-1 0.00000 -0.63096 0.00000 0.00000 0.52488
|
|
166 20G+2 0.00456 0.00000 0.12100 -0.11852 0.00000
|
|
167 20G-2 -0.62423 0.00000 0.26815 -0.02548 0.00000
|
|
168 20G+3 0.00000 0.03674 0.00000 0.00000 0.35331
|
|
169 20G-3 0.00000 0.59065 0.00000 0.00000 -0.07605
|
|
170 20G+4 0.16567 0.00000 0.40644 -0.24513 0.00000
|
|
171 20G-4 0.24164 0.00000 -0.12710 -0.31174 0.00000
|
|
172 21H 0 0.00000 -0.00560 0.00000 0.00000 -0.00017
|
|
173 21H+1 -0.00343 0.00000 0.00274 -0.00357 0.00000
|
|
174 21H-1 0.01498 0.00000 0.02031 0.00702 0.00000
|
|
175 21H+2 0.00000 -0.00394 0.00000 0.00000 -0.00042
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176 21H-2 0.00000 -0.00437 0.00000 0.00000 -0.00854
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177 21H+3 -0.00760 0.00000 0.00690 -0.00783 0.00000
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178 21H-3 0.00899 0.00000 0.01569 0.00300 0.00000
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179 21H+4 0.00000 0.00565 0.00000 0.00000 -0.00427
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180 21H-4 0.00000 -0.01163 0.00000 0.00000 -0.00620
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181 21H+5 -0.00460 0.00000 0.01265 -0.00635 0.00000
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182 21H-5 -0.00545 0.00000 0.02352 -0.00347 0.00000
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183 3 H 1S -0.01810 0.00000 -0.08699 0.00243 0.00000
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184 2S 0.10093 0.00000 -0.52622 0.38675 0.00000
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185 3S -1.21107 0.00000 -12.97937 -5.12595 0.00000
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186 4S 0.10281 0.00000 -5.70076 -3.16805 0.00000
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187 5S 0.16126 0.00000 0.04942 -0.00541 0.00000
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188 6PX -0.06093 0.00000 0.17351 0.06397 0.00000
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189 6PY -0.16409 0.00000 -0.08018 0.13065 0.00000
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190 6PZ 0.00000 0.10087 0.00000 0.00000 0.12240
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191 7PX 0.51295 0.00000 -1.39328 -0.53417 0.00000
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192 7PY 1.40998 0.00000 0.63128 -1.25249 0.00000
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195 8PY -2.19921 0.00000 2.71492 5.48138 0.00000
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196 8PZ 0.00000 1.20004 0.00000 0.00000 4.81686
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198 9PY -0.94206 0.00000 1.68528 1.93439 0.00000
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207 11D-1 0.00000 -0.14002 0.00000 0.00000 -0.80101
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208 11D+2 0.20491 0.00000 -0.77476 1.21434 0.00000
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209 11D-2 0.10539 0.00000 1.02237 0.76484 0.00000
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210 12D 0 -0.26264 0.00000 0.31654 0.15382 0.00000
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211 12D+1 0.00000 0.64843 0.00000 0.00000 2.22142
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213 12D+2 -1.57687 0.00000 0.09794 2.14624 0.00000
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214 12D-2 -1.04928 0.00000 0.27338 1.47335 0.00000
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215 13F 0 0.00000 0.02087 0.00000 0.00000 0.02702
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216 13F+1 0.01213 0.00000 0.01875 0.01245 0.00000
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217 13F-1 -0.00778 0.00000 -0.00864 0.00477 0.00000
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218 13F+2 0.00000 0.02263 0.00000 0.00000 -0.02350
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219 13F-2 0.00000 0.02549 0.00000 0.00000 0.02129
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220 13F+3 0.01424 0.00000 0.00478 -0.03761 0.00000
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221 13F-3 0.01913 0.00000 0.04144 0.02169 0.00000
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222 14F 0 0.00000 -0.36588 0.00000 0.00000 -0.87473
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223 14F+1 -0.09994 0.00000 -0.02841 -0.17115 0.00000
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224 14F-1 0.23544 0.00000 0.01360 -0.26369 0.00000
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225 14F+2 0.00000 -0.23468 0.00000 0.00000 0.67986
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226 14F-2 0.00000 -0.47735 0.00000 0.00000 -0.84768
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227 14F+3 -0.69039 0.00000 0.02937 1.32170 0.00000
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228 14F-3 -0.13334 0.00000 -0.12504 -0.22114 0.00000
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229 15G 0 0.00322 0.00000 0.00321 -0.00085 0.00000
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230 15G+1 0.00000 -0.00281 0.00000 0.00000 -0.01716
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231 15G-1 0.00000 0.00006 0.00000 0.00000 0.00636
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232 15G+2 0.00977 0.00000 0.00091 -0.00758 0.00000
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233 15G-2 0.00455 0.00000 0.00282 -0.01016 0.00000
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234 15G+3 0.00000 -0.00218 0.00000 0.00000 -0.00073
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235 15G-3 0.00000 -0.01358 0.00000 0.00000 -0.02616
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236 15G+4 -0.01360 0.00000 -0.00071 0.02411 0.00000
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237 15G-4 0.01117 0.00000 0.00686 -0.02060 0.00000
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121 122 123 124 125
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V V V V V
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Eigenvalues -- 7.13609 7.15052 7.20044 7.27184 7.32969
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4 4S 0.21391 0.00000 0.00000 -2.57464 0.00000
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5 5S -2.40332 0.00000 0.00000 -1.28400 0.00000
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10 8PX 0.48149 0.00000 0.00000 1.00814 0.00000
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11 8PY -1.07530 0.00000 0.00000 -0.89792 0.00000
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19 11PX -0.15139 0.00000 0.00000 -0.09404 0.00000
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20 11PY 0.07896 0.00000 0.00000 0.11425 0.00000
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21 11PZ 0.00000 0.09064 0.07320 0.00000 -0.05897
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35 14D+2 3.44592 0.00000 0.00000 6.60853 0.00000
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44 16F-1 0.03415 0.00000 0.00000 0.02428 0.00000
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45 16F+2 0.00000 0.08587 0.13252 0.00000 0.01240
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46 16F-2 0.00000 0.01992 -0.01910 0.00000 -0.10158
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51 17F-1 -1.35677 0.00000 0.00000 -1.69905 0.00000
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53 17F-2 0.00000 -0.35771 -0.05488 0.00000 1.70026
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55 17F-3 -0.25957 0.00000 0.00000 -0.04262 0.00000
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56 18F 0 0.00000 -0.07565 -0.63261 0.00000 0.97543
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84 21H+2 0.00000 0.01005 0.00778 0.00000 -0.10843
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85 21H-2 0.00000 -0.09594 0.07464 0.00000 0.02483
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86 21H+3 -0.00073 0.00000 0.00000 -0.05387 0.00000
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87 21H-3 -0.02553 0.00000 0.00000 -0.02277 0.00000
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90 21H+5 -0.02031 0.00000 0.00000 0.00198 0.00000
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91 21H-5 0.10704 0.00000 0.00000 0.15421 0.00000
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92 2 O 1S -0.00944 0.00000 0.00000 -0.00931 0.00000
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93 2S 0.01271 0.00000 0.00000 0.02741 0.00000
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94 3S -0.00665 0.00000 0.00000 0.08161 0.00000
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95 4S -0.94240 0.00000 0.00000 -1.67050 0.00000
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96 5S 8.94737 0.00000 0.00000 11.82787 0.00000
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97 6S 4.23985 0.00000 0.00000 6.49878 0.00000
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98 7PX 0.00401 0.00000 0.00000 -0.00761 0.00000
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99 7PY -0.01049 0.00000 0.00000 -0.01591 0.00000
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103 8PZ 0.00000 0.22549 0.29405 0.00000 -0.07403
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104 9PX 0.16321 0.00000 0.00000 0.25066 0.00000
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105 9PY 3.73226 0.00000 0.00000 4.87112 0.00000
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107 10PX 1.24409 0.00000 0.00000 0.50342 0.00000
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108 10PY 4.83797 0.00000 0.00000 7.24143 0.00000
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127 14D-2 0.35655 0.00000 0.00000 0.22681 0.00000
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131 15D+2 -1.35237 0.00000 0.00000 -2.09690 0.00000
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132 15D-2 0.80700 0.00000 0.00000 0.63685 0.00000
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134 16F+1 0.11131 0.00000 0.00000 -0.05893 0.00000
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135 16F-1 0.03842 0.00000 0.00000 -0.00326 0.00000
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138 16F+3 -0.02735 0.00000 0.00000 0.03839 0.00000
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140 17F 0 0.00000 0.94092 -0.23012 0.00000 0.39592
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144 17F-2 0.00000 -0.30342 0.46285 0.00000 0.58674
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145 17F+3 0.29369 0.00000 0.00000 -0.35359 0.00000
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146 17F-3 0.25125 0.00000 0.00000 0.13609 0.00000
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199 9PZ 0.00000 0.14887 -0.68018 0.00000 1.61527
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|
200 10D 0 -0.05250 0.00000 0.00000 -0.05012 0.00000
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|
201 10D+1 0.00000 0.03826 0.02868 0.00000 -0.16716
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202 10D-1 0.00000 -0.02768 0.00124 0.00000 0.11106
|
|
203 10D+2 0.08452 0.00000 0.00000 -0.00709 0.00000
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204 10D-2 -0.06352 0.00000 0.00000 -0.08430 0.00000
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205 11D 0 0.41095 0.00000 0.00000 0.51399 0.00000
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|
206 11D+1 0.00000 -0.34378 -0.22882 0.00000 1.46810
|
|
207 11D-1 0.00000 0.18902 -0.00854 0.00000 -0.97036
|
|
208 11D+2 -0.69530 0.00000 0.00000 -0.00392 0.00000
|
|
209 11D-2 0.54327 0.00000 0.00000 0.93211 0.00000
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|
210 12D 0 0.68011 0.00000 0.00000 0.71449 0.00000
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|
211 12D+1 0.00000 -0.14104 -0.77307 0.00000 2.43981
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|
212 12D-1 0.00000 0.08221 0.33229 0.00000 -1.90941
|
|
213 12D+2 -0.91463 0.00000 0.00000 0.17719 0.00000
|
|
214 12D-2 0.88692 0.00000 0.00000 1.45048 0.00000
|
|
215 13F 0 0.00000 -0.00128 0.00460 0.00000 0.02751
|
|
216 13F+1 -0.00189 0.00000 0.00000 0.01521 0.00000
|
|
217 13F-1 -0.00709 0.00000 0.00000 -0.00335 0.00000
|
|
218 13F+2 0.00000 0.01018 -0.00155 0.00000 -0.01630
|
|
219 13F-2 0.00000 -0.00331 0.02301 0.00000 0.04348
|
|
220 13F+3 0.03002 0.00000 0.00000 -0.00242 0.00000
|
|
221 13F-3 0.00563 0.00000 0.00000 0.04193 0.00000
|
|
222 14F 0 0.00000 0.07233 0.13029 0.00000 -0.98575
|
|
223 14F+1 0.19791 0.00000 0.00000 0.05252 0.00000
|
|
224 14F-1 -0.02026 0.00000 0.00000 -0.13584 0.00000
|
|
225 14F+2 0.00000 -0.12940 -0.26668 0.00000 0.40260
|
|
226 14F-2 0.00000 0.14030 0.01978 0.00000 -1.31182
|
|
227 14F+3 -0.31996 0.00000 0.00000 0.26313 0.00000
|
|
228 14F-3 0.34907 0.00000 0.00000 0.14287 0.00000
|
|
229 15G 0 -0.01181 0.00000 0.00000 -0.01222 0.00000
|
|
230 15G+1 0.00000 0.00680 0.01483 0.00000 -0.02847
|
|
231 15G-1 0.00000 -0.01037 -0.00081 0.00000 0.02474
|
|
232 15G+2 0.00000 0.00000 0.00000 0.00333 0.00000
|
|
233 15G-2 -0.00827 0.00000 0.00000 -0.00537 0.00000
|
|
234 15G+3 0.00000 0.01097 -0.00676 0.00000 -0.00511
|
|
235 15G-3 0.00000 -0.00044 0.02745 0.00000 -0.01845
|
|
236 15G+4 0.01096 0.00000 0.00000 0.01449 0.00000
|
|
237 15G-4 0.01369 0.00000 0.00000 0.01257 0.00000
|
|
126 127 128 129 130
|
|
V V V V V
|
|
Eigenvalues -- 7.38504 7.49875 7.51616 7.56034 7.66023
|
|
1 1 C 1S -0.03643 0.00000 0.00160 -0.00478 0.00000
|
|
2 2S 0.13275 0.00000 0.24964 0.09719 0.00000
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|
3 3S -0.11120 0.00000 1.32394 0.48806 0.00000
|
|
4 4S 1.46450 0.00000 -1.90910 -1.52973 0.00000
|
|
5 5S 1.71628 0.00000 -10.31447 -0.09277 0.00000
|
|
6 6S -0.34096 0.00000 -1.04767 0.49508 0.00000
|
|
7 7PX -0.19908 0.00000 0.17462 -0.04180 0.00000
|
|
8 7PY -0.03681 0.00000 0.14070 -0.01940 0.00000
|
|
9 7PZ 0.00000 0.01105 0.00000 0.00000 0.08850
|
|
10 8PX -0.11555 0.00000 -1.12906 0.25306 0.00000
|
|
11 8PY -0.99569 0.00000 1.86044 0.02284 0.00000
|
|
12 8PZ 0.00000 0.11512 0.00000 0.00000 -0.12000
|
|
13 9PX -4.13131 0.00000 8.46568 -1.89528 0.00000
|
|
14 9PY 10.65996 0.00000 -6.62097 3.68760 0.00000
|
|
15 9PZ 0.00000 -0.95306 0.00000 0.00000 -2.06352
|
|
16 10PX -1.65814 0.00000 4.87232 -1.28443 0.00000
|
|
17 10PY 3.73283 0.00000 -4.11025 1.25115 0.00000
|
|
18 10PZ 0.00000 -0.19416 0.00000 0.00000 -0.95111
|
|
19 11PX -0.04775 0.00000 0.16217 -0.24984 0.00000
|
|
20 11PY 0.12521 0.00000 -0.07785 0.15509 0.00000
|
|
21 11PZ 0.00000 0.01213 0.00000 0.00000 0.02145
|
|
22 12D 0 0.06338 0.00000 -0.04455 -0.00594 0.00000
|
|
23 12D+1 0.00000 -0.00240 0.00000 0.00000 -0.00268
|
|
24 12D-1 0.00000 -0.01423 0.00000 0.00000 -0.09203
|
|
25 12D+2 -0.02714 0.00000 -0.04683 -0.02546 0.00000
|
|
26 12D-2 0.07439 0.00000 0.08452 0.03518 0.00000
|
|
27 13D 0 -0.39838 0.00000 0.14487 0.13028 0.00000
|
|
28 13D+1 0.00000 0.04459 0.00000 0.00000 0.01328
|
|
29 13D-1 0.00000 0.02263 0.00000 0.00000 0.27410
|
|
30 13D+2 0.20593 0.00000 0.56412 0.12710 0.00000
|
|
31 13D-2 -0.58389 0.00000 -0.90310 0.06317 0.00000
|
|
32 14D 0 -0.19395 0.00000 2.11829 -0.79519 0.00000
|
|
33 14D+1 0.00000 -0.64235 0.00000 0.00000 -0.53385
|
|
34 14D-1 0.00000 -0.09757 0.00000 0.00000 2.76955
|
|
35 14D+2 0.53991 0.00000 -0.65618 3.21237 0.00000
|
|
36 14D-2 -3.45571 0.00000 2.45938 -1.19415 0.00000
|
|
37 15D 0 -0.02473 0.00000 0.52111 -0.31084 0.00000
|
|
38 15D+1 0.00000 -0.23920 0.00000 0.00000 -0.06642
|
|
39 15D-1 0.00000 0.02354 0.00000 0.00000 0.70706
|
|
40 15D+2 0.31470 0.00000 -1.17264 1.02236 0.00000
|
|
41 15D-2 -0.48343 0.00000 0.53681 -0.24868 0.00000
|
|
42 16F 0 0.00000 0.00119 0.00000 0.00000 0.05804
|
|
43 16F+1 0.04738 0.00000 0.05368 -0.00624 0.00000
|
|
44 16F-1 -0.06387 0.00000 -0.05242 -0.10691 0.00000
|
|
45 16F+2 0.00000 0.00905 0.00000 0.00000 0.06230
|
|
46 16F-2 0.00000 -0.10079 0.00000 0.00000 0.01020
|
|
47 16F+3 -0.04335 0.00000 0.19234 -0.02873 0.00000
|
|
48 16F-3 0.00672 0.00000 -0.03640 0.03325 0.00000
|
|
49 17F 0 0.00000 0.24649 0.00000 0.00000 0.14144
|
|
50 17F+1 0.09133 0.00000 -0.73701 0.16281 0.00000
|
|
51 17F-1 -0.83965 0.00000 0.60540 0.27708 0.00000
|
|
52 17F+2 0.00000 -0.04649 0.00000 0.00000 0.53116
|
|
53 17F-2 0.00000 1.12287 0.00000 0.00000 -0.31284
|
|
54 17F+3 1.13919 0.00000 -2.34286 -0.20218 0.00000
|
|
55 17F-3 -0.43639 0.00000 -0.52972 -0.64903 0.00000
|
|
56 18F 0 0.00000 0.17517 0.00000 0.00000 0.29928
|
|
57 18F+1 0.27687 0.00000 -0.67888 0.20539 0.00000
|
|
58 18F-1 -0.96724 0.00000 0.56462 0.39474 0.00000
|
|
59 18F+2 0.00000 0.11661 0.00000 0.00000 0.66731
|
|
60 18F-2 0.00000 0.97679 0.00000 0.00000 -0.24589
|
|
61 18F+3 1.09622 0.00000 -0.79318 -0.86390 0.00000
|
|
62 18F-3 -0.13434 0.00000 -0.44553 -0.54479 0.00000
|
|
63 19G 0 0.00684 0.00000 -0.01979 0.00996 0.00000
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64 19G+1 0.00000 0.00462 0.00000 0.00000 0.00141
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|
65 19G-1 0.00000 -0.02259 0.00000 0.00000 -0.18279
|
|
66 19G+2 -0.12326 0.00000 0.00357 -0.04678 0.00000
|
|
67 19G-2 0.08884 0.00000 0.04379 0.04043 0.00000
|
|
68 19G+3 0.00000 -0.02266 0.00000 0.00000 0.00644
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|
69 19G-3 0.00000 -0.02107 0.00000 0.00000 -0.16909
|
|
70 19G+4 -0.04579 0.00000 -0.02993 0.00172 0.00000
|
|
71 19G-4 -0.14724 0.00000 0.13956 0.03845 0.00000
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|
72 20G 0 -0.00427 0.00000 -0.34698 0.38662 0.00000
|
|
73 20G+1 0.00000 0.18019 0.00000 0.00000 0.11954
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|
74 20G-1 0.00000 0.09078 0.00000 0.00000 -0.17689
|
|
75 20G+2 0.12627 0.00000 -0.17652 0.11411 0.00000
|
|
76 20G-2 0.30258 0.00000 -0.35139 0.01905 0.00000
|
|
77 20G+3 0.00000 0.73236 0.00000 0.00000 -0.03936
|
|
78 20G-3 0.00000 -0.19037 0.00000 0.00000 0.11804
|
|
79 20G+4 -0.89395 0.00000 0.75932 -0.63987 0.00000
|
|
80 20G-4 0.92486 0.00000 -0.00303 -0.08089 0.00000
|
|
81 21H 0 0.00000 -0.07070 0.00000 0.00000 -0.06346
|
|
82 21H+1 -0.09602 0.00000 0.07213 0.05862 0.00000
|
|
83 21H-1 0.30431 0.00000 0.01726 -0.04239 0.00000
|
|
84 21H+2 0.00000 -0.01731 0.00000 0.00000 -0.45919
|
|
85 21H-2 0.00000 -0.06279 0.00000 0.00000 -0.19564
|
|
86 21H+3 -0.03133 0.00000 0.16810 0.07020 0.00000
|
|
87 21H-3 0.00410 0.00000 -0.04683 -0.15306 0.00000
|
|
88 21H+4 0.00000 0.01175 0.00000 0.00000 -0.24368
|
|
89 21H-4 0.00000 -0.22050 0.00000 0.00000 0.11396
|
|
90 21H+5 0.07020 0.00000 0.10303 0.06576 0.00000
|
|
91 21H-5 -0.16746 0.00000 -0.01556 0.28059 0.00000
|
|
92 2 O 1S -0.00687 0.00000 0.00292 -0.00474 0.00000
|
|
93 2S -0.03706 0.00000 0.01444 0.01180 0.00000
|
|
94 3S -0.18469 0.00000 0.13716 0.01710 0.00000
|
|
95 4S -0.15374 0.00000 -0.55247 -0.45969 0.00000
|
|
96 5S 5.19800 0.00000 -1.20605 3.93173 0.00000
|
|
97 6S 3.96074 0.00000 -0.51413 2.02084 0.00000
|
|
98 7PX 0.00672 0.00000 -0.00695 -0.01025 0.00000
|
|
99 7PY 0.04101 0.00000 0.01025 0.00239 0.00000
|
|
100 7PZ 0.00000 0.00351 0.00000 0.00000 0.03564
|
|
101 8PX 0.07832 0.00000 0.16442 0.02829 0.00000
|
|
102 8PY -0.15411 0.00000 -0.06578 -0.28548 0.00000
|
|
103 8PZ 0.00000 -0.01683 0.00000 0.00000 -0.03719
|
|
104 9PX -0.54068 0.00000 -0.22570 -0.13849 0.00000
|
|
105 9PY 1.79588 0.00000 -0.65677 1.55257 0.00000
|
|
106 9PZ 0.00000 0.06316 0.00000 0.00000 0.11220
|
|
107 10PX 0.48799 0.00000 -3.00085 -0.76557 0.00000
|
|
108 10PY 3.53482 0.00000 0.90313 2.32646 0.00000
|
|
109 10PZ 0.00000 0.39320 0.00000 0.00000 3.28668
|
|
110 11PX 0.00786 0.00000 -0.45861 0.15211 0.00000
|
|
111 11PY 0.39305 0.00000 0.06024 0.20923 0.00000
|
|
112 11PZ 0.00000 0.01754 0.00000 0.00000 0.27830
|
|
113 12D 0 -0.03233 0.00000 -0.00503 -0.02386 0.00000
|
|
114 12D+1 0.00000 -0.02080 0.00000 0.00000 0.00498
|
|
115 12D-1 0.00000 0.00468 0.00000 0.00000 0.03382
|
|
116 12D+2 -0.00921 0.00000 -0.00018 0.00539 0.00000
|
|
117 12D-2 0.00824 0.00000 -0.00201 -0.01620 0.00000
|
|
118 13D 0 0.41729 0.00000 -0.01737 0.35331 0.00000
|
|
119 13D+1 0.00000 0.36031 0.00000 0.00000 -0.07075
|
|
120 13D-1 0.00000 -0.04504 0.00000 0.00000 -0.36878
|
|
121 13D+2 0.13978 0.00000 -0.09032 -0.15626 0.00000
|
|
122 13D-2 -0.09241 0.00000 -0.14678 0.18848 0.00000
|
|
123 14D 0 -0.68211 0.00000 -0.09702 -0.37579 0.00000
|
|
124 14D+1 0.00000 0.03279 0.00000 0.00000 0.03781
|
|
125 14D-1 0.00000 0.14190 0.00000 0.00000 1.01693
|
|
126 14D+2 -0.89653 0.00000 0.08585 -0.62708 0.00000
|
|
127 14D-2 -0.20348 0.00000 -0.69347 -0.31846 0.00000
|
|
128 15D 0 -0.57546 0.00000 -0.75956 0.64131 0.00000
|
|
129 15D+1 0.00000 1.29589 0.00000 0.00000 -0.11202
|
|
130 15D-1 0.00000 0.25862 0.00000 0.00000 2.29456
|
|
131 15D+2 -0.69370 0.00000 -0.78054 -1.49249 0.00000
|
|
132 15D-2 0.18033 0.00000 -2.51767 -0.33711 0.00000
|
|
133 16F 0 0.00000 -0.00469 0.00000 0.00000 -0.03676
|
|
134 16F+1 -0.00449 0.00000 0.01359 -0.00438 0.00000
|
|
135 16F-1 -0.05368 0.00000 -0.01247 0.04409 0.00000
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|
136 16F+2 0.00000 -0.00814 0.00000 0.00000 -0.05462
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|
137 16F-2 0.00000 0.07156 0.00000 0.00000 -0.00040
|
|
138 16F+3 -0.00464 0.00000 -0.00125 0.02652 0.00000
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|
139 16F-3 0.01868 0.00000 0.01990 -0.04654 0.00000
|
|
140 17F 0 0.00000 0.06514 0.00000 0.00000 0.49805
|
|
141 17F+1 0.06226 0.00000 -0.17273 0.02039 0.00000
|
|
142 17F-1 0.61566 0.00000 0.18041 -0.42290 0.00000
|
|
143 17F+2 0.00000 0.09896 0.00000 0.00000 0.71530
|
|
144 17F-2 0.00000 -0.72198 0.00000 0.00000 -0.00061
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|
145 17F+3 0.08043 0.00000 -0.12263 -0.32454 0.00000
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|
146 17F-3 -0.15682 0.00000 -0.14420 0.51707 0.00000
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|
147 18F 0 0.00000 -0.12299 0.00000 0.00000 -1.17604
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|
148 18F+1 -0.04029 0.00000 0.55249 0.00410 0.00000
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|
149 18F-1 -0.55767 0.00000 -0.79984 0.90958 0.00000
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|
150 18F+2 0.00000 -0.19922 0.00000 0.00000 -1.53496
|
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151 18F-2 0.00000 1.74571 0.00000 0.00000 -0.09527
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152 18F+3 -0.03481 0.00000 1.79670 0.35588 0.00000
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|
153 18F-3 -0.11220 0.00000 -0.32103 -1.53428 0.00000
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154 19G 0 -0.00071 0.00000 -0.03295 0.04519 0.00000
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155 19G+1 0.00000 0.03824 0.00000 0.00000 0.00387
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156 19G-1 0.00000 0.00375 0.00000 0.00000 0.04373
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157 19G+2 0.01123 0.00000 -0.04012 0.03903 0.00000
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|
158 19G-2 -0.00335 0.00000 -0.03642 0.00163 0.00000
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159 19G+3 0.00000 0.11046 0.00000 0.00000 -0.01151
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160 19G-3 0.00000 0.00656 0.00000 0.00000 0.03553
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161 19G+4 0.00614 0.00000 -0.03667 -0.08604 0.00000
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162 19G-4 -0.00201 0.00000 -0.09466 -0.00183 0.00000
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163 20G 0 0.02489 0.00000 0.38673 -0.50087 0.00000
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164 20G+1 0.00000 -0.42474 0.00000 0.00000 -0.04817
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165 20G-1 0.00000 -0.04954 0.00000 0.00000 -0.61911
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166 20G+2 -0.10055 0.00000 0.46535 -0.42979 0.00000
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167 20G-2 0.04647 0.00000 0.44356 -0.01389 0.00000
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168 20G+3 0.00000 -1.24295 0.00000 0.00000 0.12844
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169 20G-3 0.00000 -0.08579 0.00000 0.00000 -0.50506
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170 20G+4 -0.02899 0.00000 0.39955 1.01931 0.00000
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171 20G-4 0.03543 0.00000 1.17364 0.04388 0.00000
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172 21H 0 0.00000 0.00328 0.00000 0.00000 0.02743
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173 21H+1 0.00428 0.00000 -0.00651 -0.00144 0.00000
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174 21H-1 0.01899 0.00000 0.00852 -0.01069 0.00000
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175 21H+2 0.00000 0.00480 0.00000 0.00000 0.03460
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176 21H-2 0.00000 -0.01213 0.00000 0.00000 0.00743
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177 21H+3 0.01201 0.00000 -0.01928 -0.00660 0.00000
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178 21H-3 0.01773 0.00000 0.00899 0.00374 0.00000
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179 21H+4 0.00000 0.00364 0.00000 0.00000 0.03064
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180 21H-4 0.00000 -0.01352 0.00000 0.00000 -0.00585
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181 21H+5 0.00668 0.00000 -0.03586 -0.01108 0.00000
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182 21H-5 -0.01019 0.00000 -0.00140 0.02531 0.00000
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183 3 H 1S 0.05859 0.00000 0.03856 0.04043 0.00000
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184 2S 1.48093 0.00000 -0.51205 0.19189 0.00000
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185 3S -9.07791 0.00000 10.90967 -2.81466 0.00000
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186 4S -4.05462 0.00000 6.15136 -2.58733 0.00000
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187 5S 0.20229 0.00000 -0.04461 -0.05332 0.00000
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188 6PX -0.15846 0.00000 0.00686 -0.00505 0.00000
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189 6PY 0.03261 0.00000 0.05988 0.06390 0.00000
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190 6PZ 0.00000 0.02724 0.00000 0.00000 -0.01932
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191 7PX 1.67672 0.00000 -0.22701 0.02093 0.00000
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192 7PY -0.36408 0.00000 -0.52201 -0.69024 0.00000
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193 7PZ 0.00000 -0.25453 0.00000 0.00000 0.19463
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194 8PX -7.20022 0.00000 5.52048 -0.82613 0.00000
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195 8PY 0.70643 0.00000 -0.88934 2.22854 0.00000
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196 8PZ 0.00000 0.92394 0.00000 0.00000 -0.89210
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197 9PX -2.48977 0.00000 2.58919 -0.40127 0.00000
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198 9PY 0.52579 0.00000 -1.49123 1.35038 0.00000
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199 9PZ 0.00000 0.10127 0.00000 0.00000 -0.28218
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200 10D 0 -0.06554 0.00000 0.04558 0.00319 0.00000
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201 10D+1 0.00000 -0.03063 0.00000 0.00000 0.02208
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202 10D-1 0.00000 0.03317 0.00000 0.00000 -0.01779
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203 10D+2 0.15562 0.00000 -0.09787 -0.01086 0.00000
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204 10D-2 -0.02865 0.00000 0.01034 -0.00751 0.00000
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205 11D 0 0.55709 0.00000 -0.51381 0.09612 0.00000
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206 11D+1 0.00000 0.19617 0.00000 0.00000 -0.21745
|
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207 11D-1 0.00000 -0.30825 0.00000 0.00000 0.14945
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208 11D+2 -1.42987 0.00000 1.02422 0.07137 0.00000
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209 11D-2 0.28309 0.00000 -0.23623 0.18022 0.00000
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210 12D 0 1.07741 0.00000 -0.38426 0.30684 0.00000
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211 12D+1 0.00000 0.40222 0.00000 0.00000 -0.39423
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212 12D-1 0.00000 -0.01243 0.00000 0.00000 0.28794
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213 12D+2 -2.07089 0.00000 1.44939 0.67615 0.00000
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214 12D-2 0.76288 0.00000 -0.23527 0.65159 0.00000
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215 13F 0 0.00000 0.01058 0.00000 0.00000 -0.00154
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216 13F+1 -0.01744 0.00000 -0.01268 -0.00722 0.00000
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217 13F-1 0.00989 0.00000 0.01684 0.00842 0.00000
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218 13F+2 0.00000 -0.00610 0.00000 0.00000 0.00828
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219 13F-2 0.00000 0.01271 0.00000 0.00000 -0.00358
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220 13F+3 0.01678 0.00000 -0.02644 0.01261 0.00000
|
|
221 13F-3 0.00008 0.00000 -0.04383 0.01460 0.00000
|
|
222 14F 0 0.00000 -0.10467 0.00000 0.00000 0.09921
|
|
223 14F+1 0.56959 0.00000 -0.15925 0.00997 0.00000
|
|
224 14F-1 -0.11193 0.00000 -0.24287 -0.12224 0.00000
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|
225 14F+2 0.00000 0.14446 0.00000 0.00000 -0.09868
|
|
226 14F-2 0.00000 -0.19101 0.00000 0.00000 0.20596
|
|
227 14F+3 -0.76527 0.00000 0.78682 0.23274 0.00000
|
|
228 14F-3 0.55077 0.00000 -0.11531 -0.04266 0.00000
|
|
229 15G 0 -0.00883 0.00000 0.00651 0.00658 0.00000
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|
230 15G+1 0.00000 -0.00893 0.00000 0.00000 0.01666
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|
231 15G-1 0.00000 0.00854 0.00000 0.00000 0.01036
|
|
232 15G+2 0.01638 0.00000 0.00078 -0.00477 0.00000
|
|
233 15G-2 -0.01173 0.00000 0.01255 0.00392 0.00000
|
|
234 15G+3 0.00000 0.00291 0.00000 0.00000 0.01837
|
|
235 15G-3 0.00000 0.00453 0.00000 0.00000 -0.00242
|
|
236 15G+4 -0.00143 0.00000 0.00918 0.03444 0.00000
|
|
237 15G-4 0.03157 0.00000 -0.02170 -0.00594 0.00000
|
|
131 132 133 134 135
|
|
V V V V V
|
|
Eigenvalues -- 7.67098 7.78622 7.80549 7.88113 8.26780
|
|
1 1 C 1S 0.04663 -0.00272 0.01035 0.00000 0.00686
|
|
2 2S -0.44227 0.48332 0.01486 0.00000 -0.14610
|
|
3 3S -1.29346 2.70024 0.37297 0.00000 -0.46892
|
|
4 4S 0.47621 -6.62278 -1.87148 0.00000 -1.04139
|
|
5 5S 5.66472 -8.84216 0.11407 0.00000 6.13237
|
|
6 6S 0.95375 -1.09484 0.11089 0.00000 1.03432
|
|
7 7PX -0.07397 0.34769 0.04554 0.00000 -0.04788
|
|
8 7PY 0.33287 -0.21925 0.02792 0.00000 -0.18247
|
|
9 7PZ 0.00000 0.00000 0.00000 0.05675 0.00000
|
|
10 8PX 0.19640 -2.22950 -0.36400 0.00000 -0.09183
|
|
11 8PY -0.67261 4.01077 0.44986 0.00000 0.23212
|
|
12 8PZ 0.00000 0.00000 0.00000 -0.11388 0.00000
|
|
13 9PX -2.97460 16.66382 3.08542 0.00000 3.46591
|
|
14 9PY 3.89437 -21.68541 -1.52634 0.00000 -2.06841
|
|
15 9PZ 0.00000 0.00000 0.00000 -0.44813 0.00000
|
|
16 10PX -2.31444 6.92247 0.82371 0.00000 1.22122
|
|
17 10PY 1.90401 -10.86061 -1.30099 0.00000 -2.12225
|
|
18 10PZ 0.00000 0.00000 0.00000 -0.27208 0.00000
|
|
19 11PX -0.05809 0.22367 -0.00401 0.00000 0.02052
|
|
20 11PY -0.05979 -0.11259 0.01081 0.00000 -0.03359
|
|
21 11PZ 0.00000 0.00000 0.00000 0.01266 0.00000
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|
22 12D 0 -0.05148 -0.05510 -0.02041 0.00000 0.01458
|
|
23 12D+1 0.00000 0.00000 0.00000 -0.00508 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 -0.02961 0.00000
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|
25 12D+2 -0.09802 0.00097 -0.03181 0.00000 0.01088
|
|
26 12D-2 -0.02442 -0.10586 -0.00040 0.00000 0.03273
|
|
27 13D 0 0.33282 0.61134 0.27075 0.00000 0.11339
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|
28 13D+1 0.00000 0.00000 0.00000 -0.00058 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00794 0.00000
|
|
30 13D+2 0.70529 0.07181 0.17849 0.00000 -0.09482
|
|
31 13D-2 0.37437 1.01224 0.31522 0.00000 0.32061
|
|
32 14D 0 -1.24481 1.71410 -0.12700 0.00000 -1.05400
|
|
33 14D+1 0.00000 0.00000 0.00000 -0.07623 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 1.02006 0.00000
|
|
35 14D+2 -1.22076 -10.31313 -2.28578 0.00000 -4.75257
|
|
36 14D-2 -1.91091 8.15134 -0.37093 0.00000 -2.90177
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|
37 15D 0 -0.35082 0.40875 -0.07789 0.00000 -0.38547
|
|
38 15D+1 0.00000 0.00000 0.00000 0.01554 0.00000
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|
39 15D-1 0.00000 0.00000 0.00000 0.20954 0.00000
|
|
40 15D+2 0.15556 -2.69193 -0.41564 0.00000 -1.38178
|
|
41 15D-2 -0.36620 2.45726 0.07779 0.00000 -0.67179
|
|
42 16F 0 0.00000 0.00000 0.00000 0.03344 0.00000
|
|
43 16F+1 -0.00486 0.00540 0.00035 0.00000 -0.07113
|
|
44 16F-1 0.07627 -0.14430 -0.02785 0.00000 0.01243
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00294 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 -0.01002 0.00000
|
|
47 16F+3 -0.05553 -0.00939 -0.07208 0.00000 -0.07506
|
|
48 16F-3 0.12555 -0.13716 -0.00930 0.00000 0.03958
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|
49 17F 0 0.00000 0.00000 0.00000 -0.00355 0.00000
|
|
50 17F+1 0.16729 -1.52913 -0.25354 0.00000 -0.24425
|
|
51 17F-1 -0.56244 2.14413 0.09424 0.00000 -0.00618
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|
52 17F+2 0.00000 0.00000 0.00000 0.00742 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 -0.19934 0.00000
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|
54 17F+3 1.06076 -0.09415 0.37502 0.00000 1.12776
|
|
55 17F-3 -0.48130 -0.80898 -0.36912 0.00000 0.28446
|
|
56 18F 0 0.00000 0.00000 0.00000 0.09348 0.00000
|
|
57 18F+1 0.30705 -1.33328 -0.16283 0.00000 -0.36092
|
|
58 18F-1 -0.43424 1.74856 0.19267 0.00000 0.09282
|
|
59 18F+2 0.00000 0.00000 0.00000 0.02432 0.00000
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|
60 18F-2 0.00000 0.00000 0.00000 -0.28535 0.00000
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|
61 18F+3 1.13316 -0.05523 0.05808 0.00000 0.63087
|
|
62 18F-3 0.24770 -0.88923 -0.15137 0.00000 0.74677
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|
63 19G 0 -0.00243 -0.07997 0.00165 0.00000 -0.01578
|
|
64 19G+1 0.00000 0.00000 0.00000 -0.03572 0.00000
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|
65 19G-1 0.00000 0.00000 0.00000 -0.06620 0.00000
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|
66 19G+2 -0.01569 0.02581 -0.03115 0.00000 0.04072
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|
67 19G-2 0.00048 -0.10948 -0.00193 0.00000 0.04333
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|
68 19G+3 0.00000 0.00000 0.00000 0.00128 0.00000
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|
69 19G-3 0.00000 0.00000 0.00000 -0.04024 0.00000
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|
70 19G+4 0.05082 0.10812 0.03904 0.00000 0.13894
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|
71 19G-4 -0.11313 -0.00202 0.05215 0.00000 0.16481
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|
72 20G 0 0.18376 -0.07469 0.06826 0.00000 0.06207
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|
73 20G+1 0.00000 0.00000 0.00000 -0.00332 0.00000
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|
74 20G-1 0.00000 0.00000 0.00000 -0.17962 0.00000
|
|
75 20G+2 0.16490 0.82649 0.13470 0.00000 0.36765
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|
76 20G-2 0.38075 -0.39355 0.05995 0.00000 0.40499
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|
77 20G+3 0.00000 0.00000 0.00000 0.19963 0.00000
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|
78 20G-3 0.00000 0.00000 0.00000 0.21588 0.00000
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|
79 20G+4 -0.91493 0.88540 -0.25704 0.00000 -0.71102
|
|
80 20G-4 0.65381 1.10886 0.56594 0.00000 0.24283
|
|
81 21H 0 0.00000 0.00000 0.00000 -0.68223 0.00000
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|
82 21H+1 0.06136 0.21873 -0.66493 0.00000 0.32118
|
|
83 21H-1 0.08354 -0.12879 -0.34028 0.00000 0.14117
|
|
84 21H+2 0.00000 0.00000 0.00000 0.37838 0.00000
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|
85 21H-2 0.00000 0.00000 0.00000 0.47598 0.00000
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|
86 21H+3 -0.11158 -0.05973 0.31085 0.00000 0.37927
|
|
87 21H-3 -0.12554 -0.01970 0.42416 0.00000 -0.20214
|
|
88 21H+4 0.00000 0.00000 0.00000 -0.10818 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 -0.21205 0.00000
|
|
90 21H+5 -0.11954 -0.25598 0.05197 0.00000 0.15530
|
|
91 21H-5 -0.18805 -0.18591 -0.17143 0.00000 -0.23204
|
|
92 2 O 1S -0.02171 0.02505 -0.00282 0.00000 0.00049
|
|
93 2S 0.13353 -0.08403 0.01803 0.00000 0.01910
|
|
94 3S 0.27783 -0.01860 0.04930 0.00000 0.04845
|
|
95 4S 0.02046 0.58282 0.11186 0.00000 0.75274
|
|
96 5S 0.79343 -14.44195 -1.87318 0.00000 -6.04377
|
|
97 6S -0.48487 -7.05245 -0.97293 0.00000 -3.50844
|
|
98 7PX 0.00944 0.00814 -0.00919 0.00000 -0.02934
|
|
99 7PY -0.01032 0.05025 0.01636 0.00000 0.01528
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|
100 7PZ 0.00000 0.00000 0.00000 0.01363 0.00000
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|
101 8PX 0.02611 0.05979 0.03457 0.00000 -0.09975
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|
102 8PY -0.22098 0.81614 0.08167 0.00000 0.36022
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|
103 8PZ 0.00000 0.00000 0.00000 0.02460 0.00000
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|
104 9PX -0.35463 -0.39040 -0.28224 0.00000 0.27751
|
|
105 9PY 1.07927 -6.16375 -0.62916 0.00000 -2.00250
|
|
106 9PZ 0.00000 0.00000 0.00000 -0.08827 0.00000
|
|
107 10PX 1.43899 0.65208 -0.65992 0.00000 -2.21559
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|
108 10PY -0.71139 -4.87672 -0.48773 0.00000 -2.75339
|
|
109 10PZ 0.00000 0.00000 0.00000 0.97164 0.00000
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|
110 11PX 0.15666 0.08497 -0.00710 0.00000 -0.22131
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|
111 11PY 0.06094 -0.67518 -0.06594 0.00000 -0.28311
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|
112 11PZ 0.00000 0.00000 0.00000 0.07335 0.00000
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113 12D 0 -0.00640 -0.02078 -0.00758 0.00000 0.02257
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|
114 12D+1 0.00000 0.00000 0.00000 -0.00614 0.00000
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|
115 12D-1 0.00000 0.00000 0.00000 0.01173 0.00000
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|
116 12D+2 0.04253 -0.01324 0.00539 0.00000 0.00246
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|
117 12D-2 0.00582 -0.00321 -0.01419 0.00000 -0.02934
|
|
118 13D 0 0.08687 0.21194 0.09087 0.00000 -0.32667
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|
119 13D+1 0.00000 0.00000 0.00000 0.08224 0.00000
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|
120 13D-1 0.00000 0.00000 0.00000 -0.15666 0.00000
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|
121 13D+2 -0.59831 0.03239 -0.11688 0.00000 -0.07322
|
|
122 13D-2 -0.04178 0.04488 0.18373 0.00000 0.49285
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|
123 14D 0 -0.15654 0.79707 0.01874 0.00000 0.72789
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|
124 14D+1 0.00000 0.00000 0.00000 -0.03800 0.00000
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125 14D-1 0.00000 0.00000 0.00000 0.27039 0.00000
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|
126 14D+2 0.01382 1.53571 0.11461 0.00000 0.65594
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|
127 14D-2 0.06379 -0.15253 -0.44121 0.00000 -0.68003
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|
128 15D 0 0.19762 0.09623 -0.00913 0.00000 -0.12313
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129 15D+1 0.00000 0.00000 0.00000 -0.14130 0.00000
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130 15D-1 0.00000 0.00000 0.00000 0.68185 0.00000
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|
131 15D+2 0.04964 -0.09643 -0.28260 0.00000 0.52598
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|
132 15D-2 0.98823 0.52684 -0.39288 0.00000 -1.46047
|
|
133 16F 0 0.00000 0.00000 0.00000 -0.01386 0.00000
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|
134 16F+1 -0.00266 0.01103 0.00506 0.00000 0.00721
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135 16F-1 0.02057 -0.05390 -0.00403 0.00000 -0.02125
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136 16F+2 0.00000 0.00000 0.00000 -0.01946 0.00000
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137 16F-2 0.00000 0.00000 0.00000 -0.01479 0.00000
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138 16F+3 -0.01127 -0.03319 0.01332 0.00000 0.04615
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139 16F-3 0.07718 -0.03438 0.00736 0.00000 -0.00729
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140 17F 0 0.00000 0.00000 0.00000 0.17833 0.00000
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141 17F+1 0.05170 -0.10703 -0.06371 0.00000 -0.09139
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|
142 17F-1 -0.22254 0.62834 0.05762 0.00000 0.20342
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143 17F+2 0.00000 0.00000 0.00000 0.25674 0.00000
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144 17F-2 0.00000 0.00000 0.00000 0.16227 0.00000
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145 17F+3 0.17960 0.36187 -0.18803 0.00000 -0.63440
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146 17F-3 -0.85355 0.46333 -0.05171 0.00000 0.03422
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147 18F 0 0.00000 0.00000 0.00000 -0.45689 0.00000
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148 18F+1 -0.13213 0.04464 0.07884 0.00000 0.48786
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149 18F-1 0.14703 -0.71238 -0.14817 0.00000 -0.17179
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150 18F+2 0.00000 0.00000 0.00000 -0.38557 0.00000
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151 18F-2 0.00000 0.00000 0.00000 -0.19838 0.00000
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152 18F+3 -0.67097 -0.54480 0.33049 0.00000 1.04270
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153 18F-3 0.16535 -0.80344 -0.31518 0.00000 0.17336
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154 19G 0 -0.00744 -0.02763 0.00218 0.00000 -0.01464
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155 19G+1 0.00000 0.00000 0.00000 -0.01498 0.00000
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156 19G-1 0.00000 0.00000 0.00000 0.02466 0.00000
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157 19G+2 -0.00957 -0.03782 -0.02162 0.00000 -0.00747
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158 19G-2 0.00411 0.00400 0.00456 0.00000 -0.03748
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159 19G+3 0.00000 0.00000 0.00000 -0.00391 0.00000
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160 19G-3 0.00000 0.00000 0.00000 -0.00954 0.00000
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161 19G+4 -0.03521 -0.05895 -0.02096 0.00000 0.00440
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162 19G-4 0.03721 0.03613 0.00348 0.00000 0.00892
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163 20G 0 0.09637 0.28148 -0.03235 0.00000 0.13108
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164 20G+1 0.00000 0.00000 0.00000 0.18019 0.00000
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165 20G-1 0.00000 0.00000 0.00000 -0.32795 0.00000
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166 20G+2 0.12486 0.36370 0.24698 0.00000 0.02601
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167 20G-2 -0.05973 -0.05491 -0.03515 0.00000 0.51016
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168 20G+3 0.00000 0.00000 0.00000 0.04292 0.00000
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169 20G-3 0.00000 0.00000 0.00000 0.07802 0.00000
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170 20G+4 0.44830 0.54682 0.24103 0.00000 -0.11979
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171 20G-4 -0.46973 -0.42388 0.00025 0.00000 0.02639
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172 21H 0 0.00000 0.00000 0.00000 -0.00183 0.00000
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173 21H+1 0.00581 0.00275 -0.00722 0.00000 0.00667
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174 21H-1 -0.01381 0.00930 0.00944 0.00000 -0.01091
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175 21H+2 0.00000 0.00000 0.00000 0.01205 0.00000
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176 21H-2 0.00000 0.00000 0.00000 -0.01771 0.00000
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177 21H+3 0.01339 0.00458 -0.00154 0.00000 0.00730
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178 21H-3 -0.01126 0.01326 -0.01703 0.00000 0.00483
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179 21H+4 0.00000 0.00000 0.00000 0.01481 0.00000
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180 21H-4 0.00000 0.00000 0.00000 0.01033 0.00000
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181 21H+5 0.01574 0.00147 -0.01087 0.00000 -0.03990
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182 21H-5 -0.02729 0.01176 0.00615 0.00000 -0.00853
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183 3 H 1S 0.00888 0.07571 0.01705 0.00000 -0.05042
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184 2S 0.45828 -1.99252 -0.26867 0.00000 -0.83986
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185 3S -5.46973 26.71583 2.80090 0.00000 0.67839
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186 4S -3.26182 12.08146 0.98786 0.00000 0.63047
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187 5S 0.05140 -0.05091 -0.01933 0.00000 -0.16874
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188 6PX -0.03366 0.01517 -0.01597 0.00000 0.01474
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189 6PY 0.00182 -0.01949 -0.02084 0.00000 -0.10060
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190 6PZ 0.00000 0.00000 0.00000 -0.00281 0.00000
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191 7PX 0.45638 -0.57528 0.10106 0.00000 -0.10517
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192 7PY 0.06696 0.52357 0.24952 0.00000 1.02228
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193 7PZ 0.00000 0.00000 0.00000 0.02590 0.00000
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194 8PX -3.75932 11.37821 0.51326 0.00000 -1.07225
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195 8PY -0.62461 -9.15575 -2.14276 0.00000 -3.56124
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196 8PZ 0.00000 0.00000 0.00000 -0.42697 0.00000
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197 9PX -1.64012 5.28820 0.32544 0.00000 -0.59804
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198 9PY 0.31898 -3.86308 -0.61351 0.00000 -1.23687
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199 9PZ 0.00000 0.00000 0.00000 -0.08615 0.00000
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200 10D 0 -0.03331 0.13430 0.01578 0.00000 0.02463
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201 10D+1 0.00000 0.00000 0.00000 0.02410 0.00000
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202 10D-1 0.00000 0.00000 0.00000 0.00231 0.00000
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203 10D+2 0.09000 -0.05367 0.02896 0.00000 0.07708
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205 11D 0 0.32162 -1.32366 -0.13832 0.00000 -0.20200
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206 11D+1 0.00000 0.00000 0.00000 -0.21047 0.00000
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207 11D-1 0.00000 0.00000 0.00000 -0.01156 0.00000
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208 11D+2 -0.84775 0.49567 -0.31469 0.00000 -0.95908
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211 12D+1 0.00000 0.00000 0.00000 -0.26738 0.00000
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212 12D-1 0.00000 0.00000 0.00000 -0.10420 0.00000
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213 12D+2 -1.29307 0.59465 -0.56246 0.00000 -1.83391
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214 12D-2 -0.04377 -2.88187 -0.65437 0.00000 -0.83001
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215 13F 0 0.00000 0.00000 0.00000 0.01482 0.00000
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216 13F+1 0.00086 -0.01596 0.00318 0.00000 0.01742
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217 13F-1 0.01129 0.01437 0.02187 0.00000 -0.01875
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218 13F+2 0.00000 0.00000 0.00000 0.02603 0.00000
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219 13F-2 0.00000 0.00000 0.00000 -0.00281 0.00000
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220 13F+3 -0.03282 -0.02184 0.01399 0.00000 0.05383
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221 13F-3 0.03234 -0.03131 0.00836 0.00000 -0.00500
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222 14F 0 0.00000 0.00000 0.00000 -0.09419 0.00000
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223 14F+1 0.22526 -0.31035 -0.04259 0.00000 -0.05433
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224 14F-1 -0.02429 0.30258 -0.05421 0.00000 0.28315
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225 14F+2 0.00000 0.00000 0.00000 -0.32513 0.00000
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226 14F-2 0.00000 0.00000 0.00000 0.04768 0.00000
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227 14F+3 -0.41846 -0.34308 -0.46564 0.00000 -0.96728
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228 14F-3 -0.00652 -0.67640 -0.14537 0.00000 0.27274
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229 15G 0 -0.01493 0.02074 0.02550 0.00000 -0.00270
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230 15G+1 0.00000 0.00000 0.00000 0.01387 0.00000
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231 15G-1 0.00000 0.00000 0.00000 -0.03788 0.00000
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232 15G+2 0.01897 -0.01584 0.04583 0.00000 0.01618
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233 15G-2 0.00076 0.04365 0.00875 0.00000 0.01778
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234 15G+3 0.00000 0.00000 0.00000 -0.00841 0.00000
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235 15G-3 0.00000 0.00000 0.00000 -0.02839 0.00000
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236 15G+4 -0.02917 -0.05342 0.00012 0.00000 0.00093
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237 15G-4 0.04787 -0.03093 -0.00765 0.00000 0.00025
|
|
136 137 138 139 140
|
|
V V V V V
|
|
Eigenvalues -- 8.42225 8.52557 8.60791 8.74732 8.81008
|
|
1 1 C 1S 0.00000 -0.02020 0.02196 0.00000 0.04355
|
|
2 2S 0.00000 -0.17657 0.06448 0.00000 -1.15611
|
|
3 3S 0.00000 -1.17689 0.70154 0.00000 -4.44323
|
|
4 4S 0.00000 1.18727 -0.86950 0.00000 0.73696
|
|
5 5S 0.00000 8.80860 -5.47795 0.00000 24.22840
|
|
6 6S 0.00000 2.02491 -1.28849 0.00000 3.24913
|
|
7 7PX 0.00000 -0.35147 0.26578 0.00000 -0.62102
|
|
8 7PY 0.00000 -0.52420 0.59648 0.00000 -0.14905
|
|
9 7PZ 0.11229 0.00000 0.00000 1.38698 0.00000
|
|
10 8PX 0.00000 0.55891 0.00846 0.00000 1.73653
|
|
11 8PY 0.00000 1.22170 -1.97307 0.00000 1.78878
|
|
12 8PZ -0.05162 0.00000 0.00000 -2.42502 0.00000
|
|
13 9PX 0.00000 -0.36931 -2.03827 0.00000 -7.60021
|
|
14 9PY 0.00000 -7.21933 11.46459 0.00000 -5.48799
|
|
15 9PZ -0.42034 0.00000 0.00000 3.17762 0.00000
|
|
16 10PX 0.00000 0.15857 -1.55250 0.00000 -3.07127
|
|
17 10PY 0.00000 -3.53519 6.17887 0.00000 -3.72091
|
|
18 10PZ -0.06904 0.00000 0.00000 0.41019 0.00000
|
|
19 11PX 0.00000 -0.17095 0.05273 0.00000 -0.18255
|
|
20 11PY 0.00000 -0.08735 0.29634 0.00000 0.08462
|
|
21 11PZ 0.02502 0.00000 0.00000 0.17971 0.00000
|
|
22 12D 0 0.00000 0.08016 -0.09253 0.00000 -0.02007
|
|
23 12D+1 0.01241 0.00000 0.00000 0.03161 0.00000
|
|
24 12D-1 -0.00504 0.00000 0.00000 0.03266 0.00000
|
|
25 12D+2 0.00000 0.11736 -0.15908 0.00000 -0.08925
|
|
26 12D-2 0.00000 0.01621 0.04530 0.00000 0.01626
|
|
27 13D 0 0.00000 -0.38916 0.25129 0.00000 0.03233
|
|
28 13D+1 -0.05551 0.00000 0.00000 -0.01028 0.00000
|
|
29 13D-1 0.04840 0.00000 0.00000 0.19372 0.00000
|
|
30 13D+2 0.00000 -0.51209 0.47751 0.00000 0.28703
|
|
31 13D-2 0.00000 -0.20745 0.10300 0.00000 -0.15905
|
|
32 14D 0 0.00000 -1.19593 1.40930 0.00000 -5.05522
|
|
33 14D+1 0.83304 0.00000 0.00000 0.17225 0.00000
|
|
34 14D-1 -0.39016 0.00000 0.00000 -1.88174 0.00000
|
|
35 14D+2 0.00000 -2.81371 3.64112 0.00000 -3.77185
|
|
36 14D-2 0.00000 0.20434 -2.87969 0.00000 -2.69183
|
|
37 15D 0 0.00000 -0.77697 0.37333 0.00000 -1.47097
|
|
38 15D+1 -0.14171 0.00000 0.00000 0.00097 0.00000
|
|
39 15D-1 0.04262 0.00000 0.00000 -0.69565 0.00000
|
|
40 15D+2 0.00000 -1.00984 1.42728 0.00000 -1.30638
|
|
41 15D-2 0.00000 -0.26479 -1.19755 0.00000 -0.50357
|
|
42 16F 0 0.01216 0.00000 0.00000 -0.05492 0.00000
|
|
43 16F+1 0.00000 -0.04717 -0.05180 0.00000 0.01053
|
|
44 16F-1 0.00000 0.11578 -0.13489 0.00000 -0.12651
|
|
45 16F+2 -0.03043 0.00000 0.00000 -0.18438 0.00000
|
|
46 16F-2 0.01475 0.00000 0.00000 0.07449 0.00000
|
|
47 16F+3 0.00000 0.05651 -0.04010 0.00000 0.09238
|
|
48 16F-3 0.00000 0.09762 -0.03124 0.00000 -0.10474
|
|
49 17F 0 0.18762 0.00000 0.00000 -0.01366 0.00000
|
|
50 17F+1 0.00000 -0.03017 0.23577 0.00000 0.47609
|
|
51 17F-1 0.00000 0.50082 -1.08650 0.00000 0.77256
|
|
52 17F+2 -0.04741 0.00000 0.00000 -0.26560 0.00000
|
|
53 17F-2 -0.01023 0.00000 0.00000 0.25892 0.00000
|
|
54 17F+3 0.00000 -0.05080 0.52839 0.00000 0.43374
|
|
55 17F-3 0.00000 1.00076 -0.30922 0.00000 1.81645
|
|
56 18F 0 0.10331 0.00000 0.00000 -0.55246 0.00000
|
|
57 18F+1 0.00000 -0.05759 0.10741 0.00000 0.55346
|
|
58 18F-1 0.00000 0.64219 -1.02852 0.00000 0.58781
|
|
59 18F+2 0.01556 0.00000 0.00000 -0.87820 0.00000
|
|
60 18F-2 0.07328 0.00000 0.00000 0.00433 0.00000
|
|
61 18F+3 0.00000 -0.15324 0.13566 0.00000 0.69390
|
|
62 18F-3 0.00000 1.08067 -0.02107 0.00000 1.76954
|
|
63 19G 0 0.00000 0.06571 -0.13863 0.00000 -0.05635
|
|
64 19G+1 0.01337 0.00000 0.00000 0.03364 0.00000
|
|
65 19G-1 0.01026 0.00000 0.00000 0.06555 0.00000
|
|
66 19G+2 0.00000 0.13001 -0.13382 0.00000 -0.11944
|
|
67 19G-2 0.00000 -0.01046 0.04121 0.00000 0.01500
|
|
68 19G+3 0.00741 0.00000 0.00000 0.00595 0.00000
|
|
69 19G-3 0.04113 0.00000 0.00000 0.17333 0.00000
|
|
70 19G+4 0.00000 0.15200 -0.25856 0.00000 -0.12682
|
|
71 19G-4 0.00000 -0.03150 0.11532 0.00000 -0.07115
|
|
72 20G 0 0.00000 -0.07134 -0.36769 0.00000 0.43466
|
|
73 20G+1 -0.26605 0.00000 0.00000 -0.13665 0.00000
|
|
74 20G-1 0.20311 0.00000 0.00000 0.28471 0.00000
|
|
75 20G+2 0.00000 0.21618 -0.36572 0.00000 0.51558
|
|
76 20G-2 0.00000 -0.27577 -0.01079 0.00000 0.05792
|
|
77 20G+3 -0.24792 0.00000 0.00000 0.22146 0.00000
|
|
78 20G-3 -0.29311 0.00000 0.00000 -0.05659 0.00000
|
|
79 20G+4 0.00000 0.53270 -0.52989 0.00000 -0.00470
|
|
80 20G-4 0.00000 -0.26973 -0.42220 0.00000 -0.11234
|
|
81 21H 0 -0.00347 0.00000 0.00000 -0.14513 0.00000
|
|
82 21H+1 0.00000 0.16262 0.18612 0.00000 0.18057
|
|
83 21H-1 0.00000 -0.45942 0.01307 0.00000 -0.18392
|
|
84 21H+2 0.20739 0.00000 0.00000 0.20037 0.00000
|
|
85 21H-2 -0.39186 0.00000 0.00000 -0.23660 0.00000
|
|
86 21H+3 0.00000 -0.25567 -0.16323 0.00000 -0.18068
|
|
87 21H-3 0.00000 -0.03966 0.21696 0.00000 0.20447
|
|
88 21H+4 -0.29428 0.00000 0.00000 -0.08581 0.00000
|
|
89 21H-4 -0.10734 0.00000 0.00000 0.24572 0.00000
|
|
90 21H+5 0.00000 0.24757 0.10206 0.00000 0.01761
|
|
91 21H-5 0.00000 -0.13217 0.16879 0.00000 -0.20937
|
|
92 2 O 1S 0.00000 0.00728 0.00308 0.00000 0.02085
|
|
93 2S 0.00000 0.06756 -0.15491 0.00000 -0.15767
|
|
94 3S 0.00000 0.30244 -0.51338 0.00000 -0.41036
|
|
95 4S 0.00000 0.41809 -0.60670 0.00000 1.62619
|
|
96 5S 0.00000 -8.52937 10.14025 0.00000 -13.35329
|
|
97 6S 0.00000 -5.56609 7.46927 0.00000 -6.97961
|
|
98 7PX 0.00000 -0.00935 -0.01317 0.00000 0.00295
|
|
99 7PY 0.00000 -0.00753 -0.01265 0.00000 0.03493
|
|
100 7PZ 0.00072 0.00000 0.00000 -0.00125 0.00000
|
|
101 8PX 0.00000 -0.07275 -0.11001 0.00000 -0.03635
|
|
102 8PY 0.00000 0.43181 -0.56244 0.00000 0.70505
|
|
103 8PZ -0.00244 0.00000 0.00000 0.09404 0.00000
|
|
104 9PX 0.00000 0.32216 0.56460 0.00000 0.07636
|
|
105 9PY 0.00000 -3.19887 3.83814 0.00000 -4.76450
|
|
106 9PZ 0.03844 0.00000 0.00000 -0.25342 0.00000
|
|
107 10PX 0.00000 -0.36490 -1.31611 0.00000 1.16453
|
|
108 10PY 0.00000 -4.62092 5.86607 0.00000 -5.47718
|
|
109 10PZ 0.00561 0.00000 0.00000 -2.59226 0.00000
|
|
110 11PX 0.00000 -0.01231 -0.16967 0.00000 0.12135
|
|
111 11PY 0.00000 -0.41979 0.54987 0.00000 -0.62823
|
|
112 11PZ 0.00621 0.00000 0.00000 -0.23059 0.00000
|
|
113 12D 0 0.00000 -0.03969 -0.07438 0.00000 0.01798
|
|
114 12D+1 -0.09391 0.00000 0.00000 0.02266 0.00000
|
|
115 12D-1 -0.00190 0.00000 0.00000 -0.03189 0.00000
|
|
116 12D+2 0.00000 0.06068 -0.02378 0.00000 -0.02870
|
|
117 12D-2 0.00000 -0.00004 -0.01399 0.00000 0.01041
|
|
118 13D 0 0.00000 0.52378 1.14331 0.00000 -0.24670
|
|
119 13D+1 1.35141 0.00000 0.00000 -0.33112 0.00000
|
|
120 13D-1 0.01518 0.00000 0.00000 0.36036 0.00000
|
|
121 13D+2 0.00000 -0.97824 0.46795 0.00000 0.47585
|
|
122 13D-2 0.00000 0.06351 0.24035 0.00000 -0.11168
|
|
123 14D 0 0.00000 0.25791 -2.05263 0.00000 1.18621
|
|
124 14D+1 -1.26174 0.00000 0.00000 0.36453 0.00000
|
|
125 14D-1 0.02011 0.00000 0.00000 -0.79195 0.00000
|
|
126 14D+2 0.00000 2.29398 -1.97561 0.00000 0.97827
|
|
127 14D-2 0.00000 0.04919 -0.04163 0.00000 0.32124
|
|
128 15D 0 0.00000 0.50983 -0.43608 0.00000 0.28206
|
|
129 15D+1 0.29767 0.00000 0.00000 -0.07084 0.00000
|
|
130 15D-1 -0.02499 0.00000 0.00000 -1.47083 0.00000
|
|
131 15D+2 0.00000 0.64986 -0.59022 0.00000 0.53511
|
|
132 15D-2 0.00000 -0.16327 -0.81011 0.00000 0.64008
|
|
133 16F 0 -0.00310 0.00000 0.00000 -0.00742 0.00000
|
|
134 16F+1 0.00000 0.00598 0.00719 0.00000 0.00229
|
|
135 16F-1 0.00000 -0.05150 0.03703 0.00000 -0.02421
|
|
136 16F+2 0.00552 0.00000 0.00000 -0.00732 0.00000
|
|
137 16F-2 -0.02428 0.00000 0.00000 -0.00051 0.00000
|
|
138 16F+3 0.00000 0.00705 0.02687 0.00000 0.01191
|
|
139 16F-3 0.00000 -0.03924 0.05846 0.00000 -0.03628
|
|
140 17F 0 0.03476 0.00000 0.00000 -0.02320 0.00000
|
|
141 17F+1 0.00000 -0.06996 -0.09204 0.00000 -0.01115
|
|
142 17F-1 0.00000 0.46340 -0.34958 0.00000 0.29029
|
|
143 17F+2 -0.07391 0.00000 0.00000 -0.05798 0.00000
|
|
144 17F-2 0.22537 0.00000 0.00000 0.05252 0.00000
|
|
145 17F+3 0.00000 -0.06726 -0.37064 0.00000 -0.07040
|
|
146 17F-3 0.00000 0.36124 -0.53051 0.00000 0.37157
|
|
147 18F 0 0.08986 0.00000 0.00000 0.42419 0.00000
|
|
148 18F+1 0.00000 -0.02734 0.11679 0.00000 -0.11347
|
|
149 18F-1 0.00000 -0.08347 -0.40763 0.00000 -0.06698
|
|
150 18F+2 -0.04371 0.00000 0.00000 0.49732 0.00000
|
|
151 18F-2 -0.38147 0.00000 0.00000 0.09614 0.00000
|
|
152 18F+3 0.00000 0.15958 0.48175 0.00000 -0.23002
|
|
153 18F-3 0.00000 0.49195 0.14340 0.00000 -0.52423
|
|
154 19G 0 0.00000 -0.00213 -0.01066 0.00000 -0.00851
|
|
155 19G+1 -0.00170 0.00000 0.00000 0.00657 0.00000
|
|
156 19G-1 -0.01439 0.00000 0.00000 -0.00298 0.00000
|
|
157 19G+2 0.00000 -0.00389 -0.01130 0.00000 -0.02169
|
|
158 19G-2 0.00000 0.01243 0.00151 0.00000 0.00550
|
|
159 19G+3 -0.01608 0.00000 0.00000 0.00979 0.00000
|
|
160 19G-3 0.01653 0.00000 0.00000 0.00258 0.00000
|
|
161 19G+4 0.00000 0.01942 0.01689 0.00000 -0.03854
|
|
162 19G-4 0.00000 -0.01142 -0.00236 0.00000 0.00070
|
|
163 20G 0 0.00000 -0.01366 0.25344 0.00000 0.03242
|
|
164 20G+1 0.06224 0.00000 0.00000 -0.09240 0.00000
|
|
165 20G-1 0.15504 0.00000 0.00000 0.00671 0.00000
|
|
166 20G+2 0.00000 -0.04677 0.29604 0.00000 0.19917
|
|
167 20G-2 0.00000 -0.12204 -0.00993 0.00000 -0.07481
|
|
168 20G+3 0.26855 0.00000 0.00000 -0.14075 0.00000
|
|
169 20G-3 -0.21588 0.00000 0.00000 -0.07117 0.00000
|
|
170 20G+4 0.00000 -0.44443 -0.06172 0.00000 0.48355
|
|
171 20G-4 0.00000 0.20711 0.02272 0.00000 -0.00813
|
|
172 21H 0 0.00412 0.00000 0.00000 -0.02056 0.00000
|
|
173 21H+1 0.00000 -0.00163 -0.00038 0.00000 0.00312
|
|
174 21H-1 0.00000 -0.01798 -0.01005 0.00000 -0.00823
|
|
175 21H+2 0.00395 0.00000 0.00000 -0.02239 0.00000
|
|
176 21H-2 -0.00749 0.00000 0.00000 0.02175 0.00000
|
|
177 21H+3 0.00000 -0.00918 -0.00885 0.00000 0.00121
|
|
178 21H-3 0.00000 -0.02246 -0.00647 0.00000 -0.03269
|
|
179 21H+4 -0.01085 0.00000 0.00000 -0.01932 0.00000
|
|
180 21H-4 -0.03244 0.00000 0.00000 0.01222 0.00000
|
|
181 21H+5 0.00000 0.00625 -0.01500 0.00000 0.01732
|
|
182 21H-5 0.00000 0.00861 0.02352 0.00000 -0.03188
|
|
183 3 H 1S 0.00000 -0.00298 -0.05813 0.00000 -0.04508
|
|
184 2S 0.00000 0.19321 0.23531 0.00000 1.28241
|
|
185 3S 0.00000 -0.29012 -5.78558 0.00000 -10.85322
|
|
186 4S 0.00000 0.05159 -3.28177 0.00000 -4.44427
|
|
187 5S 0.00000 -0.25736 0.12551 0.00000 -0.29222
|
|
188 6PX 0.00000 0.00110 0.00257 0.00000 -0.01602
|
|
189 6PY 0.00000 0.00927 -0.02931 0.00000 0.02692
|
|
190 6PZ -0.00043 0.00000 0.00000 -0.01547 0.00000
|
|
191 7PX 0.00000 -0.02639 0.08045 0.00000 0.31086
|
|
192 7PY 0.00000 -0.08373 0.27656 0.00000 -0.42802
|
|
193 7PZ -0.02860 0.00000 0.00000 0.20654 0.00000
|
|
194 8PX 0.00000 0.26365 -2.65267 0.00000 -4.81609
|
|
195 8PY 0.00000 0.39132 0.85466 0.00000 2.84780
|
|
196 8PZ 0.80117 0.00000 0.00000 0.23571 0.00000
|
|
197 9PX 0.00000 0.11853 -1.59485 0.00000 -2.24941
|
|
198 9PY 0.00000 0.01122 0.36018 0.00000 1.50847
|
|
199 9PZ -0.02807 0.00000 0.00000 -0.04972 0.00000
|
|
200 10D 0 0.00000 0.01231 -0.00788 0.00000 -0.04671
|
|
201 10D+1 -0.02186 0.00000 0.00000 -0.02361 0.00000
|
|
202 10D-1 0.02360 0.00000 0.00000 0.03786 0.00000
|
|
203 10D+2 0.00000 0.00381 0.04167 0.00000 0.09455
|
|
204 10D-2 0.00000 -0.03080 -0.03265 0.00000 -0.09590
|
|
205 11D 0 0.00000 -0.11057 0.01926 0.00000 0.36112
|
|
206 11D+1 0.30100 0.00000 0.00000 0.31600 0.00000
|
|
207 11D-1 -0.22947 0.00000 0.00000 -0.34079 0.00000
|
|
208 11D+2 0.00000 -0.03973 -0.29478 0.00000 -0.66215
|
|
209 11D-2 0.00000 0.20922 0.34898 0.00000 0.70918
|
|
210 12D 0 0.00000 -0.27045 0.02064 0.00000 0.56191
|
|
211 12D+1 0.23452 0.00000 0.00000 -0.21783 0.00000
|
|
212 12D-1 -0.08822 0.00000 0.00000 -0.07326 0.00000
|
|
213 12D+2 0.00000 0.17796 -0.88050 0.00000 -0.28754
|
|
214 12D-2 0.00000 0.15046 0.33999 0.00000 0.90350
|
|
215 13F 0 0.01226 0.00000 0.00000 0.03290 0.00000
|
|
216 13F+1 0.00000 0.01906 0.02821 0.00000 0.02570
|
|
217 13F-1 0.00000 -0.02546 -0.03599 0.00000 -0.03078
|
|
218 13F+2 0.01179 0.00000 0.00000 0.01958 0.00000
|
|
219 13F-2 -0.00751 0.00000 0.00000 0.01872 0.00000
|
|
220 13F+3 0.00000 -0.00608 0.01482 0.00000 0.01106
|
|
221 13F-3 0.00000 -0.03629 -0.00957 0.00000 -0.03129
|
|
222 14F 0 -0.18453 0.00000 0.00000 -0.08409 0.00000
|
|
223 14F+1 0.00000 -0.17434 -0.16797 0.00000 -0.00419
|
|
224 14F-1 0.00000 0.14737 0.25559 0.00000 0.02268
|
|
225 14F+2 0.03788 0.00000 0.00000 -0.10567 0.00000
|
|
226 14F-2 -0.05871 0.00000 0.00000 -0.17913 0.00000
|
|
227 14F+3 0.00000 0.05558 -0.20392 0.00000 -0.00047
|
|
228 14F-3 0.00000 0.23951 0.30092 0.00000 0.16196
|
|
229 15G 0 0.00000 -0.01456 -0.01784 0.00000 -0.02682
|
|
230 15G+1 0.01954 0.00000 0.00000 0.03170 0.00000
|
|
231 15G-1 -0.01058 0.00000 0.00000 -0.01132 0.00000
|
|
232 15G+2 0.00000 -0.01905 -0.00156 0.00000 0.01858
|
|
233 15G-2 0.00000 -0.01041 -0.01721 0.00000 -0.04741
|
|
234 15G+3 -0.01294 0.00000 0.00000 0.00460 0.00000
|
|
235 15G-3 -0.03876 0.00000 0.00000 0.00745 0.00000
|
|
236 15G+4 0.00000 0.00337 -0.02366 0.00000 0.03157
|
|
237 15G-4 0.00000 -0.00955 0.01284 0.00000 0.02220
|
|
141 142 143 144 145
|
|
V V V V V
|
|
Eigenvalues -- 8.83856 8.92390 8.98751 9.05120 9.30382
|
|
1 1 C 1S 0.00000 0.01499 0.00000 -0.01020 0.00000
|
|
2 2S 0.00000 -0.58224 0.00000 0.32991 0.00000
|
|
3 3S 0.00000 -2.39867 0.00000 1.24765 0.00000
|
|
4 4S 0.00000 1.51247 0.00000 -0.15391 0.00000
|
|
5 5S 0.00000 10.67058 0.00000 -6.82335 0.00000
|
|
6 6S 0.00000 1.48322 0.00000 -1.09505 0.00000
|
|
7 7PX 0.00000 -0.10324 0.00000 -0.03362 0.00000
|
|
8 7PY 0.00000 -0.13663 0.00000 0.14317 0.00000
|
|
9 7PZ 0.69589 0.00000 0.02418 0.00000 -0.12005
|
|
10 8PX 0.00000 0.63049 0.00000 -0.35950 0.00000
|
|
11 8PY 0.00000 1.08328 0.00000 -1.13410 0.00000
|
|
12 8PZ -1.53937 0.00000 -0.64136 0.00000 0.88831
|
|
13 9PX 0.00000 -3.59742 0.00000 -0.17792 0.00000
|
|
14 9PY 0.00000 -5.72248 0.00000 8.06101 0.00000
|
|
15 9PZ 2.85001 0.00000 2.74548 0.00000 -3.93041
|
|
16 10PX 0.00000 -1.92563 0.00000 0.69566 0.00000
|
|
17 10PY 0.00000 -0.88554 0.00000 2.65818 0.00000
|
|
18 10PZ 0.27871 0.00000 1.01843 0.00000 -1.39708
|
|
19 11PX 0.00000 -0.09388 0.00000 -0.01668 0.00000
|
|
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52 17F+2 0.25164 0.00000 -0.99110 0.00000 1.45271
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53 17F-2 -0.69447 0.00000 -0.11564 0.00000 -0.01081
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54 17F+3 0.00000 -0.85041 0.00000 -1.02173 0.00000
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56 18F 0 -0.67950 0.00000 -0.91134 0.00000 0.94947
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63 19G 0 0.00000 -0.02901 0.00000 0.02347 0.00000
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67 19G-2 0.00000 -0.08988 0.00000 -0.03989 0.00000
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68 19G+3 0.02246 0.00000 0.12552 0.00000 0.10922
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69 19G-3 0.04548 0.00000 -0.21038 0.00000 0.15623
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84 21H+2 -0.48050 0.00000 0.72745 0.00000 -0.33872
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85 21H-2 0.67636 0.00000 0.30505 0.00000 0.23501
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86 21H+3 0.00000 0.63915 0.00000 0.59519 0.00000
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87 21H-3 0.00000 -0.58665 0.00000 0.50656 0.00000
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89 21H-4 -0.29917 0.00000 0.11534 0.00000 0.14253
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90 21H+5 0.00000 0.00960 0.00000 0.30321 0.00000
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91 21H-5 0.00000 -0.00578 0.00000 -0.04705 0.00000
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92 2 O 1S 0.00000 0.03036 0.00000 -0.01337 0.00000
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93 2S 0.00000 -0.15691 0.00000 0.08484 0.00000
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94 3S 0.00000 -0.24950 0.00000 0.23034 0.00000
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95 4S 0.00000 0.02952 0.00000 -1.19604 0.00000
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96 5S 0.00000 -6.72633 0.00000 8.59408 0.00000
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97 6S 0.00000 -2.59566 0.00000 4.28443 0.00000
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98 7PX 0.00000 0.00376 0.00000 0.01710 0.00000
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99 7PY 0.00000 -0.02769 0.00000 -0.02122 0.00000
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100 7PZ 0.00358 0.00000 0.01756 0.00000 -0.04500
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101 8PX 0.00000 0.11859 0.00000 0.35707 0.00000
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102 8PY 0.00000 0.20432 0.00000 -0.50963 0.00000
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103 8PZ 0.03211 0.00000 0.42205 0.00000 -0.58443
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104 9PX 0.00000 -0.51873 0.00000 -1.81337 0.00000
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105 9PY 0.00000 -2.85621 0.00000 3.21663 0.00000
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106 9PZ -0.09497 0.00000 -2.08279 0.00000 2.83013
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107 10PX 0.00000 0.20868 0.00000 -1.54208 0.00000
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108 10PY 0.00000 -2.91841 0.00000 4.39295 0.00000
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109 10PZ -0.54716 0.00000 -2.41109 0.00000 4.32461
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110 11PX 0.00000 -0.00436 0.00000 -0.06814 0.00000
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111 11PY 0.00000 -0.25021 0.00000 0.41832 0.00000
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112 11PZ -0.08093 0.00000 -0.16062 0.00000 0.16809
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113 12D 0 0.00000 -0.04328 0.00000 0.00028 0.00000
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114 12D+1 -0.03343 0.00000 0.00713 0.00000 0.01408
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115 12D-1 -0.00937 0.00000 -0.02716 0.00000 0.05852
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116 12D+2 0.00000 -0.00299 0.00000 -0.00816 0.00000
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117 12D-2 0.00000 0.00925 0.00000 -0.01579 0.00000
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118 13D 0 0.00000 0.61488 0.00000 -0.03125 0.00000
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119 13D+1 0.46028 0.00000 -0.13188 0.00000 -0.24425
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120 13D-1 0.08121 0.00000 0.34455 0.00000 -0.83398
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121 13D+2 0.00000 0.00789 0.00000 0.09869 0.00000
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122 13D-2 0.00000 -0.19681 0.00000 0.17895 0.00000
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123 14D 0 0.00000 -0.11147 0.00000 -0.63945 0.00000
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124 14D+1 -0.60781 0.00000 0.10657 0.00000 0.31673
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125 14D-1 -0.15997 0.00000 -2.14283 0.00000 3.44105
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126 14D+2 0.00000 1.17803 0.00000 -1.20692 0.00000
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127 14D-2 0.00000 -0.14857 0.00000 -1.64765 0.00000
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128 15D 0 0.00000 0.48083 0.00000 -0.47868 0.00000
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129 15D+1 -0.12401 0.00000 -0.12886 0.00000 -0.01191
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130 15D-1 -0.36556 0.00000 -1.02804 0.00000 2.09498
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131 15D+2 0.00000 0.68985 0.00000 -0.90752 0.00000
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132 15D-2 0.00000 0.36907 0.00000 -0.59468 0.00000
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133 16F 0 0.00458 0.00000 -0.05821 0.00000 0.04954
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134 16F+1 0.00000 -0.02041 0.00000 -0.02351 0.00000
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135 16F-1 0.00000 -0.01839 0.00000 0.02321 0.00000
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136 16F+2 -0.00344 0.00000 -0.05822 0.00000 0.07704
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137 16F-2 0.01221 0.00000 0.00983 0.00000 0.00734
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138 16F+3 0.00000 -0.03549 0.00000 -0.06268 0.00000
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139 16F-3 0.00000 -0.02945 0.00000 0.02092 0.00000
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140 17F 0 -0.11361 0.00000 0.64379 0.00000 -0.45678
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141 17F+1 0.00000 0.27529 0.00000 0.27446 0.00000
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142 17F-1 0.00000 0.15290 0.00000 -0.21123 0.00000
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143 17F+2 0.01242 0.00000 0.58692 0.00000 -0.81174
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144 17F-2 -0.16935 0.00000 -0.06507 0.00000 -0.03259
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145 17F+3 0.00000 0.43618 0.00000 0.67636 0.00000
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146 17F-3 0.00000 0.35594 0.00000 -0.18714 0.00000
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147 18F 0 0.09149 0.00000 0.29590 0.00000 -0.67284
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148 18F+1 0.00000 -0.09190 0.00000 0.07262 0.00000
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149 18F-1 0.00000 -0.01811 0.00000 -0.02206 0.00000
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150 18F+2 0.13154 0.00000 0.27464 0.00000 -0.92437
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151 18F-2 -0.28653 0.00000 -0.00860 0.00000 0.19299
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152 18F+3 0.00000 -0.40998 0.00000 0.15616 0.00000
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153 18F-3 0.00000 0.33297 0.00000 -0.17400 0.00000
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154 19G 0 0.00000 -0.00862 0.00000 0.00921 0.00000
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155 19G+1 -0.01378 0.00000 -0.00297 0.00000 -0.00039
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156 19G-1 0.00679 0.00000 -0.01471 0.00000 -0.02085
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157 19G+2 0.00000 -0.00460 0.00000 0.00358 0.00000
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158 19G-2 0.00000 -0.01997 0.00000 -0.01621 0.00000
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159 19G+3 -0.02200 0.00000 -0.00148 0.00000 0.00307
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160 19G-3 -0.00684 0.00000 0.02784 0.00000 0.01583
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161 19G+4 0.00000 0.00932 0.00000 0.00258 0.00000
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162 19G-4 0.00000 0.00750 0.00000 0.01614 0.00000
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163 20G 0 0.00000 0.09412 0.00000 -0.09854 0.00000
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164 20G+1 0.17376 0.00000 0.03290 0.00000 -0.01859
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165 20G-1 -0.15446 0.00000 0.40290 0.00000 -0.13332
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166 20G+2 0.00000 0.02518 0.00000 -0.00409 0.00000
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167 20G-2 0.00000 0.23851 0.00000 0.23702 0.00000
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168 20G+3 0.28508 0.00000 -0.00358 0.00000 -0.11574
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169 20G-3 0.05803 0.00000 -0.08764 0.00000 -0.47032
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170 20G+4 0.00000 -0.21948 0.00000 0.02441 0.00000
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171 20G-4 0.00000 -0.06169 0.00000 0.05394 0.00000
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172 21H 0 -0.00607 0.00000 0.01440 0.00000 0.03750
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173 21H+1 0.00000 0.00432 0.00000 0.01554 0.00000
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174 21H-1 0.00000 -0.03689 0.00000 0.02853 0.00000
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175 21H+2 -0.01603 0.00000 0.00290 0.00000 0.03382
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176 21H-2 -0.03413 0.00000 -0.00438 0.00000 -0.00527
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177 21H+3 0.00000 0.02079 0.00000 0.01948 0.00000
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178 21H-3 0.00000 -0.01227 0.00000 -0.01118 0.00000
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179 21H+4 -0.00192 0.00000 -0.03900 0.00000 -0.01851
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180 21H-4 -0.01018 0.00000 0.01614 0.00000 0.01135
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181 21H+5 0.00000 0.00320 0.00000 -0.01961 0.00000
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182 21H-5 0.00000 -0.00944 0.00000 0.00505 0.00000
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183 3 H 1S 0.00000 -0.07082 0.00000 0.05756 0.00000
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184 2S 0.00000 0.10049 0.00000 1.28891 0.00000
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185 3S 0.00000 -4.50358 0.00000 -2.82959 0.00000
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186 4S 0.00000 -2.28524 0.00000 -0.62943 0.00000
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187 5S 0.00000 -0.15299 0.00000 0.13893 0.00000
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188 6PX 0.00000 0.05304 0.00000 -0.08405 0.00000
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189 6PY 0.00000 -0.02768 0.00000 0.07828 0.00000
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190 6PZ 0.02824 0.00000 0.02369 0.00000 0.02428
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191 7PX 0.00000 -0.42263 0.00000 0.81437 0.00000
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192 7PY 0.00000 0.16703 0.00000 -0.73723 0.00000
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193 7PZ -0.17126 0.00000 -0.19112 0.00000 -0.14781
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194 8PX 0.00000 -0.08232 0.00000 -1.90217 0.00000
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195 8PY 0.00000 2.82908 0.00000 1.62243 0.00000
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196 8PZ -1.98429 0.00000 -0.42607 0.00000 -0.55431
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197 9PX 0.00000 -0.48218 0.00000 -0.46317 0.00000
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198 9PY 0.00000 1.04402 0.00000 0.35226 0.00000
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199 9PZ -0.76346 0.00000 -0.07645 0.00000 -0.21246
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200 10D 0 0.00000 -0.05132 0.00000 0.03296 0.00000
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201 10D+1 0.12983 0.00000 0.07955 0.00000 0.07660
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202 10D-1 -0.11665 0.00000 -0.00428 0.00000 -0.00938
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203 10D+2 0.00000 -0.09028 0.00000 -0.02462 0.00000
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204 10D-2 0.00000 -0.09822 0.00000 -0.05186 0.00000
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205 11D 0 0.00000 0.51960 0.00000 -0.13755 0.00000
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206 11D+1 -0.76102 0.00000 -0.45032 0.00000 -0.54588
|
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207 11D-1 0.82455 0.00000 0.03715 0.00000 -0.10712
|
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208 11D+2 0.00000 0.80679 0.00000 0.08491 0.00000
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209 11D-2 0.00000 0.76485 0.00000 0.21630 0.00000
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210 12D 0 0.00000 0.17681 0.00000 0.23062 0.00000
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211 12D+1 -0.57816 0.00000 -0.11919 0.00000 -0.26749
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212 12D-1 0.58560 0.00000 -0.11750 0.00000 -0.03791
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213 12D+2 0.00000 0.82648 0.00000 -0.17607 0.00000
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214 12D-2 0.00000 0.39402 0.00000 0.63139 0.00000
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215 13F 0 -0.02854 0.00000 -0.01150 0.00000 0.02718
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216 13F+1 0.00000 0.01660 0.00000 0.07864 0.00000
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217 13F-1 0.00000 0.05387 0.00000 0.00745 0.00000
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218 13F+2 -0.04242 0.00000 0.10299 0.00000 0.07043
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219 13F-2 -0.02911 0.00000 0.04577 0.00000 0.02179
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220 13F+3 0.00000 -0.03814 0.00000 -0.07699 0.00000
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221 13F-3 0.00000 0.01259 0.00000 -0.04255 0.00000
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222 14F 0 0.28215 0.00000 0.04200 0.00000 0.09993
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223 14F+1 0.00000 0.14009 0.00000 -0.28436 0.00000
|
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224 14F-1 0.00000 -0.32626 0.00000 0.06851 0.00000
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225 14F+2 0.17948 0.00000 -0.30828 0.00000 -0.45655
|
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226 14F-2 0.41099 0.00000 -0.06176 0.00000 -0.11964
|
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227 14F+3 0.00000 0.48337 0.00000 0.16106 0.00000
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228 14F-3 0.00000 -0.13054 0.00000 0.11031 0.00000
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229 15G 0 0.00000 -0.03370 0.00000 -0.02021 0.00000
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230 15G+1 0.03697 0.00000 -0.01469 0.00000 0.04401
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231 15G-1 -0.02442 0.00000 -0.02767 0.00000 -0.01397
|
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232 15G+2 0.00000 0.04698 0.00000 0.04617 0.00000
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233 15G-2 0.00000 0.01117 0.00000 0.00573 0.00000
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234 15G+3 -0.00043 0.00000 0.05712 0.00000 0.01428
|
|
235 15G-3 0.06522 0.00000 0.02672 0.00000 0.00507
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236 15G+4 0.00000 0.03610 0.00000 -0.01090 0.00000
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|
237 15G-4 0.00000 -0.03216 0.00000 -0.00345 0.00000
|
|
146 147 148 149 150
|
|
V V V V V
|
|
Eigenvalues -- 9.34109 9.50082 9.54150 9.81712 9.81747
|
|
1 1 C 1S 0.02142 0.00000 0.00103 0.00000 0.01146
|
|
2 2S -0.35648 0.00000 -0.12448 0.00000 -0.74259
|
|
3 3S -1.33075 0.00000 -0.70133 0.00000 -3.83733
|
|
4 4S 0.42983 0.00000 1.39541 0.00000 5.87720
|
|
5 5S 6.58445 0.00000 1.68876 0.00000 15.90007
|
|
6 6S 1.09901 0.00000 0.06399 0.00000 2.12460
|
|
7 7PX 0.38467 0.00000 0.38536 0.00000 0.72996
|
|
8 7PY -0.09054 0.00000 0.07173 0.00000 -0.00891
|
|
9 7PZ 0.00000 -0.08126 0.00000 0.05825 0.00000
|
|
10 8PX -1.36743 0.00000 -0.50945 0.00000 -0.82713
|
|
11 8PY 0.47606 0.00000 -1.04379 0.00000 0.12294
|
|
12 8PZ 0.00000 0.27286 0.00000 0.28153 0.00000
|
|
13 9PX 4.92925 0.00000 -3.25103 0.00000 -6.77485
|
|
14 9PY -2.39222 0.00000 8.27958 0.00000 -1.85971
|
|
15 9PZ 0.00000 -0.40647 0.00000 -3.32037 0.00000
|
|
16 10PX 0.84188 0.00000 -1.27808 0.00000 -2.82757
|
|
17 10PY -0.53103 0.00000 2.67835 0.00000 -1.01467
|
|
18 10PZ 0.00000 0.00435 0.00000 -0.92773 0.00000
|
|
19 11PX -0.13998 0.00000 -0.04030 0.00000 -0.01493
|
|
20 11PY 0.00445 0.00000 0.04311 0.00000 0.03565
|
|
21 11PZ 0.00000 -0.02327 0.00000 0.09824 0.00000
|
|
22 12D 0 -0.05966 0.00000 -0.05563 0.00000 -0.06891
|
|
23 12D+1 0.00000 0.04595 0.00000 0.01209 0.00000
|
|
24 12D-1 0.00000 0.00472 0.00000 -0.01481 0.00000
|
|
25 12D+2 0.01140 0.00000 0.05303 0.00000 0.07197
|
|
26 12D-2 -0.10328 0.00000 -0.00919 0.00000 -0.06647
|
|
27 13D 0 0.08815 0.00000 0.00602 0.00000 -0.55700
|
|
28 13D+1 0.00000 -0.20880 0.00000 -0.05029 0.00000
|
|
29 13D-1 0.00000 0.05502 0.00000 0.26895 0.00000
|
|
30 13D+2 0.09933 0.00000 0.11403 0.00000 -0.41212
|
|
31 13D-2 0.23956 0.00000 -0.14231 0.00000 -0.36228
|
|
32 14D 0 -1.34852 0.00000 -1.45847 0.00000 -2.83428
|
|
33 14D+1 0.00000 1.75721 0.00000 0.40779 0.00000
|
|
34 14D-1 0.00000 -1.28730 0.00000 2.57721 0.00000
|
|
35 14D+2 -1.96508 0.00000 2.32410 0.00000 -0.50040
|
|
36 14D-2 -6.17555 0.00000 -4.12274 0.00000 -1.20961
|
|
37 15D 0 -0.35464 0.00000 -0.14607 0.00000 -0.66784
|
|
38 15D+1 0.00000 0.15820 0.00000 0.05542 0.00000
|
|
39 15D-1 0.00000 -0.19084 0.00000 0.42625 0.00000
|
|
40 15D+2 -0.30543 0.00000 0.25295 0.00000 -0.20090
|
|
41 15D-2 -1.38524 0.00000 -0.59825 0.00000 -0.49553
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44 16F-1 -0.09351 0.00000 0.45731 0.00000 -0.16023
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46 16F-2 0.00000 -0.43243 0.00000 0.04711 0.00000
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47 16F+3 -0.03536 0.00000 -0.00442 0.00000 -0.20663
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48 16F-3 -0.05955 0.00000 -0.22396 0.00000 -0.43591
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49 17F 0 0.00000 -0.13700 0.00000 0.94546 0.00000
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50 17F+1 -0.32865 0.00000 0.20354 0.00000 1.19224
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51 17F-1 0.05404 0.00000 -0.37621 0.00000 0.27244
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52 17F+2 0.00000 -0.07471 0.00000 1.19523 0.00000
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53 17F-2 0.00000 0.05546 0.00000 -0.04936 0.00000
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54 17F+3 -1.54817 0.00000 -0.00409 0.00000 0.83051
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55 17F-3 0.38075 0.00000 0.23884 0.00000 1.86971
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56 18F 0 0.00000 0.29533 0.00000 0.44471 0.00000
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57 18F+1 -0.29815 0.00000 0.16586 0.00000 0.19622
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58 18F-1 -0.18759 0.00000 0.28031 0.00000 0.04841
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59 18F+2 0.00000 -0.25473 0.00000 0.38356 0.00000
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60 18F-2 0.00000 -0.29946 0.00000 0.01326 0.00000
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61 18F+3 -1.30711 0.00000 0.01963 0.00000 0.05773
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62 18F-3 0.15390 0.00000 -0.02064 0.00000 0.74989
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63 19G 0 -0.06533 0.00000 -0.27253 0.00000 -0.14023
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64 19G+1 0.00000 0.19680 0.00000 0.31905 0.00000
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65 19G-1 0.00000 -0.01798 0.00000 0.09924 0.00000
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66 19G+2 0.08611 0.00000 -0.27208 0.00000 0.26164
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67 19G-2 -0.20182 0.00000 0.07150 0.00000 0.13699
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68 19G+3 0.00000 0.36856 0.00000 -0.06144 0.00000
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69 19G-3 0.00000 -0.01104 0.00000 -0.06637 0.00000
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70 19G+4 0.08470 0.00000 0.03947 0.00000 0.06308
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71 19G-4 -0.17600 0.00000 0.03196 0.00000 0.23624
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72 20G 0 0.21116 0.00000 0.81844 0.00000 0.19645
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73 20G+1 0.00000 -0.71977 0.00000 -0.30290 0.00000
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74 20G-1 0.00000 0.31400 0.00000 -0.19694 0.00000
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75 20G+2 -0.05416 0.00000 0.72057 0.00000 -0.17843
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76 20G-2 0.89831 0.00000 0.24627 0.00000 -0.08131
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77 20G+3 0.00000 -1.25246 0.00000 -0.22169 0.00000
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78 20G-3 0.00000 -0.25464 0.00000 -0.26500 0.00000
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79 20G+4 -0.79126 0.00000 -0.81043 0.00000 0.12146
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80 20G-4 1.65439 0.00000 0.14594 0.00000 -0.89193
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81 21H 0 0.00000 -0.25436 0.00000 0.10648 0.00000
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82 21H+1 -0.18693 0.00000 0.01319 0.00000 0.01390
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83 21H-1 0.34075 0.00000 -0.81373 0.00000 -0.00723
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84 21H+2 0.00000 -0.02926 0.00000 0.25978 0.00000
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85 21H-2 0.00000 0.20060 0.00000 -0.01819 0.00000
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86 21H+3 -0.06227 0.00000 -0.08098 0.00000 0.07474
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87 21H-3 -0.02731 0.00000 -0.51847 0.00000 0.01279
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88 21H+4 0.00000 0.26279 0.00000 0.34652 0.00000
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89 21H-4 0.00000 0.91515 0.00000 0.15099 0.00000
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90 21H+5 0.94761 0.00000 0.05565 0.00000 0.00981
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91 21H-5 0.19815 0.00000 0.20780 0.00000 0.17498
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92 2 O 1S -0.00873 0.00000 0.00835 0.00000 0.00436
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93 2S 0.00040 0.00000 0.00623 0.00000 -0.05803
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94 3S -0.18794 0.00000 0.24750 0.00000 -0.27378
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95 4S 1.66854 0.00000 -1.88376 0.00000 1.80613
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96 5S -4.49272 0.00000 4.96740 0.00000 -7.21766
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97 6S -2.80667 0.00000 3.34938 0.00000 -4.59725
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98 7PX 0.05400 0.00000 0.02107 0.00000 -0.06274
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99 7PY 0.05234 0.00000 -0.05850 0.00000 0.05690
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100 7PZ 0.00000 0.01294 0.00000 -0.11903 0.00000
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101 8PX 0.56106 0.00000 0.08914 0.00000 -0.16542
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102 8PY 0.44848 0.00000 -0.52531 0.00000 0.54345
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103 8PZ 0.00000 0.03106 0.00000 -0.19141 0.00000
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104 9PX -2.62212 0.00000 -0.32397 0.00000 0.83113
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105 9PY -1.27624 0.00000 1.45757 0.00000 -2.50944
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106 9PZ 0.00000 -0.10458 0.00000 0.48195 0.00000
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107 10PX -4.97846 0.00000 -1.36293 0.00000 1.03539
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108 10PY -2.88610 0.00000 3.51693 0.00000 -4.69050
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109 10PZ 0.00000 -0.69216 0.00000 3.39497 0.00000
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110 11PX -0.15621 0.00000 -0.00896 0.00000 -0.03432
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111 11PY -0.26813 0.00000 0.37631 0.00000 -0.44438
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112 11PZ 0.00000 -0.00528 0.00000 -0.03762 0.00000
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113 12D 0 0.01930 0.00000 0.01484 0.00000 0.01292
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114 12D+1 0.00000 -0.04043 0.00000 -0.00721 0.00000
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115 12D-1 0.00000 -0.01348 0.00000 0.08463 0.00000
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116 12D+2 0.01611 0.00000 -0.05164 0.00000 0.03056
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117 12D-2 -0.07764 0.00000 -0.02521 0.00000 0.03294
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118 13D 0 -0.21507 0.00000 -0.24786 0.00000 -0.17722
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119 13D+1 0.00000 0.51033 0.00000 0.10288 0.00000
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120 13D-1 0.00000 0.24968 0.00000 -1.50110 0.00000
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121 13D+2 -0.11639 0.00000 0.56146 0.00000 -0.45937
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122 13D-2 1.16039 0.00000 0.39408 0.00000 -0.65513
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123 14D 0 0.51910 0.00000 0.54852 0.00000 0.83374
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124 14D+1 0.00000 -1.18517 0.00000 -0.23335 0.00000
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125 14D-1 0.00000 -0.42934 0.00000 2.36850 0.00000
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126 14D+2 0.42230 0.00000 -1.31197 0.00000 1.65675
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127 14D-2 -3.75259 0.00000 -0.80640 0.00000 1.43717
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128 15D 0 0.31133 0.00000 -0.05224 0.00000 0.57796
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129 15D+1 0.00000 -0.45628 0.00000 -0.08967 0.00000
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|
130 15D-1 0.00000 -0.38919 0.00000 1.83522 0.00000
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|
131 15D+2 0.49521 0.00000 -0.92816 0.00000 1.04909
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132 15D-2 -2.50481 0.00000 -0.81226 0.00000 0.46798
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133 16F 0 0.00000 0.00361 0.00000 -0.00999 0.00000
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134 16F+1 -0.01409 0.00000 -0.00041 0.00000 -0.00099
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135 16F-1 -0.00615 0.00000 -0.03152 0.00000 -0.01999
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136 16F+2 0.00000 0.00053 0.00000 -0.01439 0.00000
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137 16F-2 0.00000 0.05192 0.00000 0.00723 0.00000
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|
138 16F+3 -0.07910 0.00000 -0.00481 0.00000 -0.00168
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139 16F-3 -0.00483 0.00000 0.03615 0.00000 -0.02239
|
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140 17F 0 0.00000 -0.04815 0.00000 0.05434 0.00000
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141 17F+1 0.09516 0.00000 -0.01232 0.00000 -0.01771
|
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142 17F-1 0.02954 0.00000 0.41545 0.00000 0.18844
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143 17F+2 0.00000 -0.01609 0.00000 0.07469 0.00000
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144 17F-2 0.00000 -0.55392 0.00000 -0.07931 0.00000
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145 17F+3 0.76899 0.00000 -0.01935 0.00000 -0.12003
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146 17F-3 -0.03395 0.00000 -0.30586 0.00000 0.26798
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|
147 18F 0 0.00000 0.19070 0.00000 -1.00416 0.00000
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148 18F+1 0.38545 0.00000 0.14777 0.00000 -0.14872
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149 18F-1 0.01923 0.00000 0.60875 0.00000 0.25527
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150 18F+2 0.00000 0.24523 0.00000 -1.26151 0.00000
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151 18F-2 0.00000 -0.79083 0.00000 -0.18229 0.00000
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152 18F+3 1.48076 0.00000 0.52432 0.00000 -0.59821
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153 18F-3 -0.18842 0.00000 -0.43744 0.00000 0.43749
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154 19G 0 -0.00843 0.00000 0.02700 0.00000 -0.00309
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155 19G+1 0.00000 -0.01245 0.00000 -0.00135 0.00000
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156 19G-1 0.00000 0.00622 0.00000 0.01157 0.00000
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157 19G+2 -0.00902 0.00000 0.02691 0.00000 -0.00362
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158 19G-2 0.01633 0.00000 -0.00004 0.00000 -0.00565
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159 19G+3 0.00000 -0.03879 0.00000 -0.00576 0.00000
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160 19G-3 0.00000 -0.00589 0.00000 0.00738 0.00000
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161 19G+4 -0.01562 0.00000 -0.01870 0.00000 -0.00151
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|
162 19G-4 -0.00831 0.00000 -0.00421 0.00000 -0.00772
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163 20G 0 0.09645 0.00000 -0.43220 0.00000 -0.03906
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164 20G+1 0.00000 0.20479 0.00000 0.04573 0.00000
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165 20G-1 0.00000 0.02905 0.00000 -0.41062 0.00000
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166 20G+2 0.11043 0.00000 -0.43374 0.00000 -0.04815
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167 20G-2 0.02506 0.00000 0.03752 0.00000 -0.07186
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168 20G+3 0.00000 0.60357 0.00000 0.11688 0.00000
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169 20G-3 0.00000 0.07936 0.00000 -0.32758 0.00000
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170 20G+4 0.26517 0.00000 0.23085 0.00000 -0.16990
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171 20G-4 0.52929 0.00000 0.07899 0.00000 -0.23107
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|
172 21H 0 0.00000 -0.01351 0.00000 0.00188 0.00000
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|
173 21H+1 -0.01945 0.00000 -0.00150 0.00000 0.00384
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174 21H-1 -0.01508 0.00000 -0.02442 0.00000 -0.01802
|
|
175 21H+2 0.00000 -0.00802 0.00000 0.00406 0.00000
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176 21H-2 0.00000 0.03139 0.00000 0.01214 0.00000
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177 21H+3 -0.03988 0.00000 -0.00672 0.00000 0.00833
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|
178 21H-3 0.00788 0.00000 -0.01852 0.00000 -0.01861
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|
179 21H+4 0.00000 0.01176 0.00000 0.00411 0.00000
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|
180 21H-4 0.00000 0.02689 0.00000 0.00674 0.00000
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|
181 21H+5 -0.01432 0.00000 -0.01080 0.00000 0.00166
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|
182 21H-5 -0.00423 0.00000 0.00284 0.00000 -0.01606
|
|
183 3 H 1S -0.00140 0.00000 0.00888 0.00000 0.01936
|
|
184 2S -0.80558 0.00000 0.59440 0.00000 1.05638
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|
185 3S -1.06533 0.00000 -7.83331 0.00000 -9.28620
|
|
186 4S -1.19326 0.00000 -3.54010 0.00000 -5.03307
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|
187 5S -0.10581 0.00000 0.03589 0.00000 -0.02585
|
|
188 6PX 0.07726 0.00000 -0.03070 0.00000 -0.05046
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189 6PY -0.04482 0.00000 0.00116 0.00000 0.01756
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190 6PZ 0.00000 -0.02391 0.00000 -0.01451 0.00000
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191 7PX -0.55449 0.00000 0.47183 0.00000 0.54786
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192 7PY 0.33810 0.00000 -0.15409 0.00000 -0.32552
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193 7PZ 0.00000 0.12580 0.00000 0.08217 0.00000
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194 8PX -0.73709 0.00000 -4.49709 0.00000 -4.44848
|
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195 8PY -0.85586 0.00000 2.04090 0.00000 3.80383
|
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196 8PZ 0.00000 1.20045 0.00000 0.32688 0.00000
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197 9PX -0.60238 0.00000 -2.08057 0.00000 -2.46703
|
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198 9PY -0.13752 0.00000 1.08631 0.00000 1.94761
|
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199 9PZ 0.00000 0.35173 0.00000 0.09513 0.00000
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200 10D 0 0.03691 0.00000 0.01437 0.00000 0.01858
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201 10D+1 0.00000 -0.02843 0.00000 -0.02405 0.00000
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202 10D-1 0.00000 0.06976 0.00000 0.01923 0.00000
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203 10D+2 -0.02752 0.00000 -0.03545 0.00000 0.00137
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204 10D-2 -0.00529 0.00000 -0.01202 0.00000 0.02607
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205 11D 0 0.09624 0.00000 0.26740 0.00000 0.42450
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206 11D+1 0.00000 0.48149 0.00000 0.21792 0.00000
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207 11D-1 0.00000 -0.27083 0.00000 -0.02935 0.00000
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208 11D+2 -0.31076 0.00000 -0.35096 0.00000 -0.14621
|
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209 11D-2 0.06532 0.00000 0.48899 0.00000 0.88042
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210 12D 0 0.07645 0.00000 0.74496 0.00000 0.91593
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211 12D+1 0.00000 0.52335 0.00000 0.07240 0.00000
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212 12D-1 0.00000 -0.18084 0.00000 -0.07281 0.00000
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213 12D+2 -0.62411 0.00000 -0.90588 0.00000 -0.40209
|
|
214 12D-2 -0.31206 0.00000 1.05350 0.00000 1.75190
|
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215 13F 0 0.00000 -0.08214 0.00000 -0.04546 0.00000
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216 13F+1 0.04819 0.00000 0.02406 0.00000 -0.00731
|
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217 13F-1 -0.00887 0.00000 0.00184 0.00000 -0.02163
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218 13F+2 0.00000 0.08904 0.00000 -0.04593 0.00000
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219 13F-2 0.00000 0.03233 0.00000 -0.01031 0.00000
|
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220 13F+3 -0.09782 0.00000 -0.02528 0.00000 0.05868
|
|
221 13F-3 -0.02631 0.00000 -0.01614 0.00000 -0.03410
|
|
222 14F 0 0.00000 -0.06242 0.00000 0.00018 0.00000
|
|
223 14F+1 0.13346 0.00000 0.18658 0.00000 0.28879
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|
224 14F-1 -0.02092 0.00000 -0.07315 0.00000 -0.22425
|
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225 14F+2 0.00000 0.15470 0.00000 0.11453 0.00000
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|
226 14F-2 0.00000 -0.13715 0.00000 -0.00073 0.00000
|
|
227 14F+3 -0.07404 0.00000 -0.04906 0.00000 0.16500
|
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228 14F-3 0.15773 0.00000 0.37535 0.00000 0.62861
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229 15G 0 0.00222 0.00000 -0.02183 0.00000 0.00596
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230 15G+1 0.00000 -0.10038 0.00000 -0.06304 0.00000
|
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231 15G-1 0.00000 0.03810 0.00000 0.01009 0.00000
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232 15G+2 -0.00845 0.00000 0.00898 0.00000 -0.00593
|
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233 15G-2 -0.01747 0.00000 0.02224 0.00000 -0.00651
|
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234 15G+3 0.00000 0.04909 0.00000 -0.03586 0.00000
|
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235 15G-3 0.00000 0.00710 0.00000 0.02806 0.00000
|
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236 15G+4 -0.05058 0.00000 -0.00087 0.00000 0.00704
|
|
237 15G-4 0.01243 0.00000 -0.00149 0.00000 -0.03313
|
|
151 152 153 154 155
|
|
V V V V V
|
|
Eigenvalues -- 9.92945 9.95847 9.97674 10.04495 10.06848
|
|
1 1 C 1S 0.00457 0.00000 0.01106 0.00000 -0.00277
|
|
2 2S 0.04621 0.00000 -0.36326 0.00000 0.16021
|
|
3 3S 0.35870 0.00000 -1.86902 0.00000 0.95255
|
|
4 4S -0.82944 0.00000 2.92263 0.00000 -2.12732
|
|
5 5S -0.47316 0.00000 8.33658 0.00000 -1.05088
|
|
6 6S 0.09194 0.00000 1.13021 0.00000 -0.24608
|
|
7 7PX -0.24186 0.00000 0.22140 0.00000 -0.24565
|
|
8 7PY -0.15658 0.00000 -0.06031 0.00000 -0.00452
|
|
9 7PZ 0.00000 -0.04367 0.00000 0.15504 0.00000
|
|
10 8PX 0.66610 0.00000 -0.25802 0.00000 0.84261
|
|
11 8PY 0.64065 0.00000 0.38053 0.00000 -0.26538
|
|
12 8PZ 0.00000 0.01974 0.00000 -0.61656 0.00000
|
|
13 9PX -0.97897 0.00000 -2.33241 0.00000 -2.29742
|
|
14 9PY -1.38102 0.00000 -2.22333 0.00000 3.09811
|
|
15 9PZ 0.00000 0.62984 0.00000 1.71419 0.00000
|
|
16 10PX -0.84858 0.00000 -1.07903 0.00000 -1.32189
|
|
17 10PY 0.22860 0.00000 -0.37885 0.00000 1.58326
|
|
18 10PZ 0.00000 0.12747 0.00000 0.72725 0.00000
|
|
19 11PX -0.06892 0.00000 -0.04740 0.00000 0.07319
|
|
20 11PY -0.05400 0.00000 -0.00931 0.00000 -0.03409
|
|
21 11PZ 0.00000 -0.03024 0.00000 -0.06318 0.00000
|
|
22 12D 0 -0.00990 0.00000 -0.06122 0.00000 0.05653
|
|
23 12D+1 0.00000 -0.02532 0.00000 0.06569 0.00000
|
|
24 12D-1 0.00000 0.00445 0.00000 -0.03500 0.00000
|
|
25 12D+2 -0.01483 0.00000 0.04674 0.00000 -0.03202
|
|
26 12D-2 0.01484 0.00000 -0.01654 0.00000 0.14158
|
|
27 13D 0 0.07125 0.00000 -0.32503 0.00000 0.19380
|
|
28 13D+1 0.00000 -0.02040 0.00000 0.10076 0.00000
|
|
29 13D-1 0.00000 -0.08475 0.00000 -0.02962 0.00000
|
|
30 13D+2 0.00286 0.00000 -0.17595 0.00000 0.12756
|
|
31 13D-2 -0.12205 0.00000 -0.36044 0.00000 0.19351
|
|
32 14D 0 0.64529 0.00000 -0.68723 0.00000 0.32357
|
|
33 14D+1 0.00000 0.24779 0.00000 -1.11886 0.00000
|
|
34 14D-1 0.00000 -0.69014 0.00000 0.14813 0.00000
|
|
35 14D+2 1.36349 0.00000 -0.25218 0.00000 1.15783
|
|
36 14D-2 2.00873 0.00000 -0.66751 0.00000 0.88276
|
|
37 15D 0 0.01666 0.00000 -0.23547 0.00000 -0.06580
|
|
38 15D+1 0.00000 0.13033 0.00000 -0.29761 0.00000
|
|
39 15D-1 0.00000 -0.15839 0.00000 0.12127 0.00000
|
|
40 15D+2 0.50968 0.00000 -0.16952 0.00000 0.32583
|
|
41 15D-2 0.44076 0.00000 -0.44019 0.00000 0.07460
|
|
42 16F 0 0.00000 -0.11572 0.00000 0.52583 0.00000
|
|
43 16F+1 0.54849 0.00000 0.43517 0.00000 0.22847
|
|
44 16F-1 0.30819 0.00000 0.35798 0.00000 0.25892
|
|
45 16F+2 0.00000 0.29104 0.00000 -0.40993 0.00000
|
|
46 16F-2 0.00000 0.12467 0.00000 0.07245 0.00000
|
|
47 16F+3 -0.10004 0.00000 -0.13043 0.00000 -0.08846
|
|
48 16F-3 -0.15604 0.00000 -0.51629 0.00000 -0.13917
|
|
49 17F 0 0.00000 -0.04889 0.00000 -0.82899 0.00000
|
|
50 17F+1 -0.40774 0.00000 -0.19495 0.00000 -0.03383
|
|
51 17F-1 -0.33996 0.00000 -0.29629 0.00000 -0.54501
|
|
52 17F+2 0.00000 -0.55232 0.00000 0.34555 0.00000
|
|
53 17F-2 0.00000 -0.07883 0.00000 -0.40370 0.00000
|
|
54 17F+3 -0.04038 0.00000 0.04138 0.00000 0.76206
|
|
55 17F-3 -0.18272 0.00000 1.13820 0.00000 -0.31762
|
|
56 18F 0 0.00000 -0.05206 0.00000 -0.44147 0.00000
|
|
57 18F+1 0.37009 0.00000 0.07690 0.00000 0.37608
|
|
58 18F-1 -0.06524 0.00000 -0.04921 0.00000 -0.29529
|
|
59 18F+2 0.00000 -0.29449 0.00000 -0.08233 0.00000
|
|
60 18F-2 0.00000 -0.00346 0.00000 -0.59292 0.00000
|
|
61 18F+3 -0.03190 0.00000 -0.03746 0.00000 0.60627
|
|
62 18F-3 -0.40045 0.00000 0.29913 0.00000 0.02797
|
|
63 19G 0 -0.42582 0.00000 0.80572 0.00000 -0.19744
|
|
64 19G+1 0.00000 0.93401 0.00000 -0.40666 0.00000
|
|
65 19G-1 0.00000 0.37118 0.00000 0.59259 0.00000
|
|
66 19G+2 0.58145 0.00000 -0.20369 0.00000 0.14937
|
|
67 19G-2 0.45119 0.00000 -0.04403 0.00000 -0.94988
|
|
68 19G+3 0.00000 -0.20353 0.00000 -0.14941 0.00000
|
|
69 19G-3 0.00000 -0.43033 0.00000 -0.63712 0.00000
|
|
70 19G+4 0.02798 0.00000 0.06326 0.00000 -0.01906
|
|
71 19G-4 -0.17251 0.00000 0.13789 0.00000 0.21661
|
|
72 20G 0 -0.09580 0.00000 -0.78971 0.00000 0.09634
|
|
73 20G+1 0.00000 -0.51852 0.00000 0.60291 0.00000
|
|
74 20G-1 0.00000 -0.15374 0.00000 -0.43389 0.00000
|
|
75 20G+2 -0.76625 0.00000 -0.20394 0.00000 -0.28034
|
|
76 20G-2 -0.46429 0.00000 -0.20668 0.00000 0.56607
|
|
77 20G+3 0.00000 0.30715 0.00000 0.08935 0.00000
|
|
78 20G-3 0.00000 0.21619 0.00000 0.90331 0.00000
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|
79 20G+4 -0.05294 0.00000 0.15215 0.00000 -0.51164
|
|
80 20G-4 -0.55681 0.00000 -0.68557 0.00000 -0.50137
|
|
81 21H 0 0.00000 -0.11224 0.00000 0.18753 0.00000
|
|
82 21H+1 -0.00661 0.00000 0.20276 0.00000 -0.02347
|
|
83 21H-1 0.17226 0.00000 0.13550 0.00000 0.12606
|
|
84 21H+2 0.00000 0.03598 0.00000 -0.10706 0.00000
|
|
85 21H-2 0.00000 0.01323 0.00000 0.22860 0.00000
|
|
86 21H+3 0.13071 0.00000 0.06954 0.00000 0.08252
|
|
87 21H-3 0.28008 0.00000 0.34218 0.00000 0.00970
|
|
88 21H+4 0.00000 -0.19824 0.00000 -0.01123 0.00000
|
|
89 21H-4 0.00000 0.08185 0.00000 -0.21735 0.00000
|
|
90 21H+5 -0.23336 0.00000 -0.23004 0.00000 0.15444
|
|
91 21H-5 0.59740 0.00000 0.25936 0.00000 0.28990
|
|
92 2 O 1S -0.00995 0.00000 0.00417 0.00000 -0.01233
|
|
93 2S -0.00667 0.00000 -0.11340 0.00000 0.06459
|
|
94 3S -0.26654 0.00000 -0.55323 0.00000 0.10544
|
|
95 4S 1.36667 0.00000 2.14414 0.00000 -0.05746
|
|
96 5S 0.32632 0.00000 -4.46439 0.00000 2.85680
|
|
97 6S -0.30049 0.00000 -2.88289 0.00000 1.85336
|
|
98 7PX 0.00278 0.00000 0.00287 0.00000 -0.05005
|
|
99 7PY 0.01756 0.00000 0.03427 0.00000 0.00781
|
|
100 7PZ 0.00000 0.04096 0.00000 0.00687 0.00000
|
|
101 8PX -0.09252 0.00000 -0.08667 0.00000 -0.13434
|
|
102 8PY 0.24259 0.00000 0.46174 0.00000 -0.06725
|
|
103 8PZ 0.00000 0.05559 0.00000 0.06279 0.00000
|
|
104 9PX 0.53621 0.00000 0.64990 0.00000 0.40492
|
|
105 9PY 0.57951 0.00000 -1.17902 0.00000 1.26372
|
|
106 9PZ 0.00000 -0.13409 0.00000 -0.29070 0.00000
|
|
107 10PX 1.24425 0.00000 -0.40856 0.00000 1.89141
|
|
108 10PY -0.55330 0.00000 -3.23830 0.00000 1.70173
|
|
109 10PZ 0.00000 -0.93359 0.00000 -0.57320 0.00000
|
|
110 11PX 0.19328 0.00000 -0.02411 0.00000 0.02816
|
|
111 11PY -0.00788 0.00000 -0.28404 0.00000 0.25825
|
|
112 11PZ 0.00000 0.02394 0.00000 0.01132 0.00000
|
|
113 12D 0 0.00779 0.00000 0.00414 0.00000 0.00485
|
|
114 12D+1 0.00000 0.00381 0.00000 -0.00162 0.00000
|
|
115 12D-1 0.00000 -0.02363 0.00000 -0.00755 0.00000
|
|
116 12D+2 0.02335 0.00000 0.03072 0.00000 0.00134
|
|
117 12D-2 0.00434 0.00000 -0.00918 0.00000 0.03875
|
|
118 13D 0 0.06145 0.00000 0.07595 0.00000 0.00278
|
|
119 13D+1 0.00000 -0.06057 0.00000 0.01925 0.00000
|
|
120 13D-1 0.00000 0.42893 0.00000 0.08172 0.00000
|
|
121 13D+2 -0.15681 0.00000 -0.35596 0.00000 0.04678
|
|
122 13D-2 -0.04745 0.00000 0.17044 0.00000 -0.56831
|
|
123 14D 0 -0.29384 0.00000 0.02837 0.00000 -0.28436
|
|
124 14D+1 0.00000 0.08858 0.00000 0.02441 0.00000
|
|
125 14D-1 0.00000 -0.66134 0.00000 -0.35329 0.00000
|
|
126 14D+2 -0.10595 0.00000 1.00241 0.00000 -0.69293
|
|
127 14D-2 0.57493 0.00000 0.19032 0.00000 1.12653
|
|
128 15D 0 0.11766 0.00000 0.26155 0.00000 -0.29289
|
|
129 15D+1 0.00000 -0.09119 0.00000 -0.07398 0.00000
|
|
130 15D-1 0.00000 -0.46309 0.00000 -0.29040 0.00000
|
|
131 15D+2 0.01609 0.00000 0.90640 0.00000 -0.44630
|
|
132 15D-2 0.73490 0.00000 -0.27145 0.00000 1.00987
|
|
133 16F 0 0.00000 0.00256 0.00000 -0.00548 0.00000
|
|
134 16F+1 0.00201 0.00000 0.00212 0.00000 0.00151
|
|
135 16F-1 -0.00443 0.00000 -0.00853 0.00000 0.00391
|
|
136 16F+2 0.00000 0.00525 0.00000 -0.00695 0.00000
|
|
137 16F-2 0.00000 0.00113 0.00000 -0.00334 0.00000
|
|
138 16F+3 0.01557 0.00000 0.01332 0.00000 0.00714
|
|
139 16F-3 0.00243 0.00000 -0.01761 0.00000 0.01516
|
|
140 17F 0 0.00000 0.06341 0.00000 0.09302 0.00000
|
|
141 17F+1 0.07559 0.00000 -0.01026 0.00000 -0.08608
|
|
142 17F-1 -0.06784 0.00000 0.03500 0.00000 -0.03148
|
|
143 17F+2 0.00000 -0.06224 0.00000 0.04600 0.00000
|
|
144 17F-2 0.00000 0.06142 0.00000 0.01571 0.00000
|
|
145 17F+3 -0.12659 0.00000 -0.15294 0.00000 -0.12544
|
|
146 17F-3 -0.13228 0.00000 0.06794 0.00000 -0.23478
|
|
147 18F 0 0.00000 0.15487 0.00000 -0.02498 0.00000
|
|
148 18F+1 -0.16671 0.00000 0.09390 0.00000 -0.01539
|
|
149 18F-1 -0.24935 0.00000 -0.24108 0.00000 -0.19708
|
|
150 18F+2 0.00000 0.40282 0.00000 0.19231 0.00000
|
|
151 18F-2 0.00000 -0.05162 0.00000 -0.03670 0.00000
|
|
152 18F+3 -0.26132 0.00000 0.18107 0.00000 -0.70154
|
|
153 18F-3 -0.19198 0.00000 0.44457 0.00000 -0.23401
|
|
154 19G 0 0.00023 0.00000 0.00131 0.00000 0.00096
|
|
155 19G+1 0.00000 0.00305 0.00000 -0.00581 0.00000
|
|
156 19G-1 0.00000 -0.00823 0.00000 -0.00659 0.00000
|
|
157 19G+2 -0.00173 0.00000 -0.00245 0.00000 0.00077
|
|
158 19G-2 -0.01149 0.00000 -0.01088 0.00000 0.01247
|
|
159 19G+3 0.00000 0.00570 0.00000 -0.00960 0.00000
|
|
160 19G-3 0.00000 0.00300 0.00000 0.00286 0.00000
|
|
161 19G+4 -0.01260 0.00000 -0.00863 0.00000 -0.00963
|
|
162 19G-4 0.00059 0.00000 -0.00935 0.00000 0.01798
|
|
163 20G 0 0.10574 0.00000 0.13621 0.00000 0.03763
|
|
164 20G+1 0.00000 0.02428 0.00000 0.01878 0.00000
|
|
165 20G-1 0.00000 0.10671 0.00000 0.00123 0.00000
|
|
166 20G+2 0.20846 0.00000 0.12267 0.00000 0.07757
|
|
167 20G-2 0.06786 0.00000 0.13175 0.00000 -0.02980
|
|
168 20G+3 0.00000 -0.05021 0.00000 0.06527 0.00000
|
|
169 20G-3 0.00000 0.09462 0.00000 0.06018 0.00000
|
|
170 20G+4 0.23348 0.00000 -0.07256 0.00000 0.19346
|
|
171 20G-4 -0.03275 0.00000 0.05535 0.00000 -0.29785
|
|
172 21H 0 0.00000 0.02409 0.00000 0.02909 0.00000
|
|
173 21H+1 0.02178 0.00000 0.00862 0.00000 -0.02739
|
|
174 21H-1 0.02133 0.00000 0.04574 0.00000 0.00959
|
|
175 21H+2 0.00000 0.01626 0.00000 0.01210 0.00000
|
|
176 21H-2 0.00000 0.01592 0.00000 -0.03080 0.00000
|
|
177 21H+3 0.04820 0.00000 0.01347 0.00000 -0.05512
|
|
178 21H-3 0.01407 0.00000 0.00491 0.00000 0.01630
|
|
179 21H+4 0.00000 -0.03912 0.00000 -0.04358 0.00000
|
|
180 21H-4 0.00000 0.02441 0.00000 -0.02638 0.00000
|
|
181 21H+5 -0.00411 0.00000 0.00656 0.00000 0.00819
|
|
182 21H-5 -0.00191 0.00000 -0.04752 0.00000 -0.00446
|
|
183 3 H 1S 0.00996 0.00000 -0.04125 0.00000 0.09767
|
|
184 2S -0.06256 0.00000 0.91966 0.00000 -0.77051
|
|
185 3S 1.28932 0.00000 -3.95726 0.00000 -0.66115
|
|
186 4S -0.39526 0.00000 -2.61540 0.00000 -1.19454
|
|
187 5S 0.04859 0.00000 -0.00788 0.00000 0.15930
|
|
188 6PX -0.02209 0.00000 -0.04013 0.00000 -0.00830
|
|
189 6PY -0.01148 0.00000 0.01963 0.00000 -0.01552
|
|
190 6PZ 0.00000 -0.00229 0.00000 0.03595 0.00000
|
|
191 7PX 0.05410 0.00000 0.42373 0.00000 0.01975
|
|
192 7PY 0.07801 0.00000 -0.11964 0.00000 0.18157
|
|
193 7PZ 0.00000 -0.03896 0.00000 0.00216 0.00000
|
|
194 8PX 1.27619 0.00000 -1.71346 0.00000 -0.30955
|
|
195 8PY 0.49768 0.00000 1.85374 0.00000 -0.27885
|
|
196 8PZ 0.00000 0.20572 0.00000 -1.69063 0.00000
|
|
197 9PX 0.39410 0.00000 -1.30927 0.00000 -0.34026
|
|
198 9PY 0.52566 0.00000 0.87709 0.00000 0.19133
|
|
199 9PZ 0.00000 0.17299 0.00000 -0.63680 0.00000
|
|
200 10D 0 -0.01180 0.00000 -0.04398 0.00000 0.09673
|
|
201 10D+1 0.00000 0.01736 0.00000 -0.05592 0.00000
|
|
202 10D-1 0.00000 -0.00681 0.00000 0.03620 0.00000
|
|
203 10D+2 -0.08383 0.00000 -0.04839 0.00000 -0.07409
|
|
204 10D-2 -0.02935 0.00000 -0.05971 0.00000 0.13651
|
|
205 11D 0 -0.17191 0.00000 0.12515 0.00000 -0.27159
|
|
206 11D+1 0.00000 -0.06029 0.00000 -0.24539 0.00000
|
|
207 11D-1 0.00000 -0.07656 0.00000 0.29991 0.00000
|
|
208 11D+2 0.52255 0.00000 0.21389 0.00000 0.03251
|
|
209 11D-2 0.15141 0.00000 0.57627 0.00000 -0.25950
|
|
210 12D 0 -0.01240 0.00000 0.13763 0.00000 0.17270
|
|
211 12D+1 0.00000 -0.01780 0.00000 -0.67743 0.00000
|
|
212 12D-1 0.00000 -0.32382 0.00000 0.41551 0.00000
|
|
213 12D+2 0.67000 0.00000 -0.21658 0.00000 -0.20322
|
|
214 12D-2 -0.00111 0.00000 0.90944 0.00000 -0.00834
|
|
215 13F 0 0.00000 -0.04642 0.00000 0.16639 0.00000
|
|
216 13F+1 -0.01257 0.00000 -0.07184 0.00000 0.13378
|
|
217 13F-1 -0.07132 0.00000 0.04939 0.00000 -0.09257
|
|
218 13F+2 0.00000 -0.03637 0.00000 -0.12600 0.00000
|
|
219 13F-2 0.00000 -0.02945 0.00000 0.19574 0.00000
|
|
220 13F+3 -0.01386 0.00000 -0.02825 0.00000 0.04770
|
|
221 13F-3 -0.02554 0.00000 0.04164 0.00000 0.02261
|
|
222 14F 0 0.00000 -0.06641 0.00000 0.00034 0.00000
|
|
223 14F+1 -0.15618 0.00000 -0.03062 0.00000 -0.07027
|
|
224 14F-1 -0.01887 0.00000 0.03364 0.00000 0.09596
|
|
225 14F+2 0.00000 -0.22600 0.00000 0.10218 0.00000
|
|
226 14F-2 0.00000 -0.05058 0.00000 0.05893 0.00000
|
|
227 14F+3 0.22273 0.00000 0.23642 0.00000 -0.13043
|
|
228 14F-3 -0.06497 0.00000 0.35319 0.00000 0.02697
|
|
229 15G 0 -0.00047 0.00000 0.04497 0.00000 -0.05065
|
|
230 15G+1 0.00000 -0.00310 0.00000 0.11159 0.00000
|
|
231 15G-1 0.00000 0.02668 0.00000 -0.07488 0.00000
|
|
232 15G+2 -0.06007 0.00000 -0.04049 0.00000 0.02420
|
|
233 15G-2 -0.05652 0.00000 0.02036 0.00000 -0.04510
|
|
234 15G+3 0.00000 -0.04578 0.00000 0.00871 0.00000
|
|
235 15G-3 0.00000 0.00370 0.00000 0.12325 0.00000
|
|
236 15G+4 0.00395 0.00000 0.03127 0.00000 -0.01447
|
|
237 15G-4 -0.03248 0.00000 0.03708 0.00000 -0.05173
|
|
156 157 158 159 160
|
|
V V V V V
|
|
Eigenvalues -- 10.07502 10.20373 10.29537 10.54253 10.73322
|
|
1 1 C 1S 0.00000 -0.01000 -0.01014 -0.00192 0.00000
|
|
2 2S 0.00000 -0.23529 0.05246 -0.07845 0.00000
|
|
3 3S 0.00000 -1.56229 0.08464 -0.46485 0.00000
|
|
4 4S 0.00000 2.92549 1.03883 0.82618 0.00000
|
|
5 5S 0.00000 8.40569 -2.81061 4.54841 0.00000
|
|
6 6S 0.00000 1.65134 -0.44263 0.72859 0.00000
|
|
7 7PX 0.00000 0.02797 -0.02829 -0.35684 0.00000
|
|
8 7PY 0.00000 0.49482 0.31610 0.01709 0.00000
|
|
9 7PZ -0.00970 0.00000 0.00000 0.00000 -0.05078
|
|
10 8PX 0.00000 -0.25813 -0.20217 1.03190 0.00000
|
|
11 8PY 0.00000 -0.99772 -0.34294 0.37486 0.00000
|
|
12 8PZ 0.01010 0.00000 0.00000 0.00000 0.42340
|
|
13 9PX 0.00000 0.86015 3.14344 -2.26497 0.00000
|
|
14 9PY 0.00000 -4.09989 -5.96877 -3.08100 0.00000
|
|
15 9PZ 0.07632 0.00000 0.00000 0.00000 -1.88405
|
|
16 10PX 0.00000 -0.55454 1.10592 -1.08045 0.00000
|
|
17 10PY 0.00000 -1.37661 -1.84510 -0.22196 0.00000
|
|
18 10PZ -0.10259 0.00000 0.00000 0.00000 -0.17695
|
|
19 11PX 0.00000 -0.23292 0.09552 -0.08522 0.00000
|
|
20 11PY 0.00000 0.20244 -0.11672 -0.04473 0.00000
|
|
21 11PZ 0.00504 0.00000 0.00000 0.00000 -0.03183
|
|
22 12D 0 0.00000 0.05671 0.04874 0.13272 0.00000
|
|
23 12D+1 -0.00641 0.00000 0.00000 0.00000 0.29541
|
|
24 12D-1 0.03103 0.00000 0.00000 0.00000 -0.05044
|
|
25 12D+2 0.00000 -0.03483 -0.00523 0.02845 0.00000
|
|
26 12D-2 0.00000 0.06931 0.02182 0.04344 0.00000
|
|
27 13D 0 0.00000 -0.39714 -0.15494 -0.19445 0.00000
|
|
28 13D+1 0.03472 0.00000 0.00000 0.00000 -0.39382
|
|
29 13D-1 -0.00265 0.00000 0.00000 0.00000 0.10724
|
|
30 13D+2 0.00000 -0.49049 -0.29366 -0.15734 0.00000
|
|
31 13D-2 0.00000 -0.12245 0.09040 -0.51865 0.00000
|
|
32 14D 0 0.00000 -1.52851 0.61151 -0.24391 0.00000
|
|
33 14D+1 -0.24686 0.00000 0.00000 0.00000 2.67315
|
|
34 14D-1 -0.34113 0.00000 0.00000 0.00000 -1.38138
|
|
35 14D+2 0.00000 -2.40584 -3.11884 0.99991 0.00000
|
|
36 14D-2 0.00000 -2.07865 3.68590 1.64035 0.00000
|
|
37 15D 0 0.00000 -0.45799 0.19301 -0.25898 0.00000
|
|
38 15D+1 0.11343 0.00000 0.00000 0.00000 0.03561
|
|
39 15D-1 -0.15522 0.00000 0.00000 0.00000 -0.15895
|
|
40 15D+2 0.00000 -0.02623 -0.37977 0.02796 0.00000
|
|
41 15D-2 0.00000 -0.75401 0.96903 -0.01169 0.00000
|
|
42 16F 0 0.44896 0.00000 0.00000 0.00000 -0.57550
|
|
43 16F+1 0.00000 0.36900 0.62329 -0.43324 0.00000
|
|
44 16F-1 0.00000 -0.40763 -0.58310 -0.02758 0.00000
|
|
45 16F+2 -0.30590 0.00000 0.00000 0.00000 0.60340
|
|
46 16F-2 -0.81087 0.00000 0.00000 0.00000 0.10507
|
|
47 16F+3 0.00000 0.24015 -0.50049 -0.08409 0.00000
|
|
48 16F-3 0.00000 -0.60182 -0.14700 -0.09022 0.00000
|
|
49 17F 0 -0.40783 0.00000 0.00000 0.00000 1.05484
|
|
50 17F+1 0.00000 -0.41854 -0.84729 0.52208 0.00000
|
|
51 17F-1 0.00000 0.92935 1.10678 0.15436 0.00000
|
|
52 17F+2 0.12958 0.00000 0.00000 0.00000 -0.98733
|
|
53 17F-2 0.95492 0.00000 0.00000 0.00000 0.03883
|
|
54 17F+3 0.00000 -0.75773 1.17501 -0.49453 0.00000
|
|
55 17F-3 0.00000 1.56639 0.06035 0.40303 0.00000
|
|
56 18F 0 0.17341 0.00000 0.00000 0.00000 0.20137
|
|
57 18F+1 0.00000 0.12232 -0.08701 0.13435 0.00000
|
|
58 18F-1 0.00000 0.05626 0.28891 0.03569 0.00000
|
|
59 18F+2 -0.38968 0.00000 0.00000 0.00000 -0.28009
|
|
60 18F-2 0.27517 0.00000 0.00000 0.00000 0.37420
|
|
61 18F+3 0.00000 -0.78624 0.88200 0.11520 0.00000
|
|
62 18F-3 0.00000 0.53963 -0.56505 0.10155 0.00000
|
|
63 19G 0 0.00000 -0.09018 -0.26643 -0.33241 0.00000
|
|
64 19G+1 0.14841 0.00000 0.00000 0.00000 -0.33625
|
|
65 19G-1 -0.22425 0.00000 0.00000 0.00000 0.10697
|
|
66 19G+2 0.00000 0.35871 -0.53188 -0.17783 0.00000
|
|
67 19G-2 0.00000 -0.16891 0.09658 -0.20806 0.00000
|
|
68 19G+3 -0.77039 0.00000 0.00000 0.00000 -0.67020
|
|
69 19G-3 0.19636 0.00000 0.00000 0.00000 -0.03526
|
|
70 19G+4 0.00000 -0.33366 0.32414 0.52684 0.00000
|
|
71 19G-4 0.00000 -0.00535 -0.07695 0.10878 0.00000
|
|
72 20G 0 0.00000 0.27445 0.09457 0.03259 0.00000
|
|
73 20G+1 0.01772 0.00000 0.00000 0.00000 -0.61736
|
|
74 20G-1 0.20122 0.00000 0.00000 0.00000 0.27938
|
|
75 20G+2 0.00000 0.17691 0.70808 -0.24748 0.00000
|
|
76 20G-2 0.00000 0.25222 -0.37328 -0.21537 0.00000
|
|
77 20G+3 0.95685 0.00000 0.00000 0.00000 -0.11352
|
|
78 20G-3 -0.15867 0.00000 0.00000 0.00000 -0.53250
|
|
79 20G+4 0.00000 1.23461 -0.32464 0.39515 0.00000
|
|
80 20G-4 0.00000 0.47294 -0.04770 -1.06598 0.00000
|
|
81 21H 0 0.04480 0.00000 0.00000 0.00000 -0.18921
|
|
82 21H+1 0.00000 0.00712 0.12063 -0.05870 0.00000
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83 21H-1 0.00000 -0.13537 -0.12303 0.10329 0.00000
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84 21H+2 0.12246 0.00000 0.00000 0.00000 0.24026
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85 21H-2 -0.18415 0.00000 0.00000 0.00000 0.07012
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86 21H+3 0.00000 0.05018 -0.11999 -0.03505 0.00000
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87 21H-3 0.00000 -0.20231 0.02554 0.10613 0.00000
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88 21H+4 -0.12549 0.00000 0.00000 0.00000 0.03180
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89 21H-4 -0.24348 0.00000 0.00000 0.00000 0.81137
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90 21H+5 0.00000 -0.24598 0.17361 -0.76354 0.00000
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91 21H-5 0.00000 -0.64549 -0.07073 0.19878 0.00000
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92 2 O 1S 0.00000 0.01367 -0.01562 0.01396 0.00000
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93 2S 0.00000 -0.00886 0.12300 -0.17114 0.00000
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94 3S 0.00000 0.22864 0.36900 -0.64424 0.00000
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95 4S 0.00000 -0.57723 0.31200 1.42596 0.00000
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96 5S 0.00000 -5.61034 -4.00596 -2.57162 0.00000
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97 6S 0.00000 -3.68745 -2.40688 -1.73094 0.00000
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98 7PX 0.00000 0.07800 -0.06221 0.05956 0.00000
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99 7PY 0.00000 0.03043 0.12582 -0.00717 0.00000
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100 7PZ 0.01114 0.00000 0.00000 0.00000 -0.00206
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101 8PX 0.00000 0.15907 -0.15293 -0.16792 0.00000
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102 8PY 0.00000 0.06169 0.24512 0.19430 0.00000
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|
103 8PZ 0.02942 0.00000 0.00000 0.00000 0.02339
|
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104 9PX 0.00000 -0.68290 0.58706 1.22407 0.00000
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105 9PY 0.00000 -2.70193 -1.76611 -0.57064 0.00000
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106 9PZ -0.14143 0.00000 0.00000 0.00000 -0.08122
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107 10PX 0.00000 -2.06447 2.18038 0.29021 0.00000
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108 10PY 0.00000 -3.76680 -2.94176 -1.98672 0.00000
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109 10PZ -0.33400 0.00000 0.00000 0.00000 -0.32998
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110 11PX 0.00000 0.04555 0.07566 0.11791 0.00000
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111 11PY 0.00000 -0.52472 -0.22528 -0.14193 0.00000
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112 11PZ -0.00858 0.00000 0.00000 0.00000 0.00295
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113 12D 0 0.00000 -0.01059 0.01331 -0.00531 0.00000
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114 12D+1 0.01426 0.00000 0.00000 0.00000 -0.02372
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115 12D-1 -0.00384 0.00000 0.00000 0.00000 0.00042
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116 12D+2 0.00000 0.00066 0.01943 0.01416 0.00000
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117 12D-2 0.00000 -0.03579 0.03045 -0.02694 0.00000
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118 13D 0 0.00000 -0.03771 -0.31331 0.07895 0.00000
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119 13D+1 -0.29259 0.00000 0.00000 0.00000 0.26782
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120 13D-1 0.08456 0.00000 0.00000 0.00000 -0.00322
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121 13D+2 0.00000 -0.37344 -0.40127 -0.14164 0.00000
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122 13D-2 0.00000 0.66649 -0.51846 0.52953 0.00000
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123 14D 0 0.00000 0.59963 0.88599 -0.03093 0.00000
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124 14D+1 0.68284 0.00000 0.00000 0.00000 -0.72400
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125 14D-1 -0.22312 0.00000 0.00000 0.00000 -0.10875
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126 14D+2 0.00000 1.87371 1.07800 0.52787 0.00000
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127 14D-2 0.00000 -1.40297 1.19886 0.29871 0.00000
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128 15D 0 0.00000 0.54805 0.62296 0.30942 0.00000
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129 15D+1 0.28747 0.00000 0.00000 0.00000 -0.08644
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130 15D-1 -0.13320 0.00000 0.00000 0.00000 -0.17651
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131 15D+2 0.00000 1.15502 0.69908 0.53395 0.00000
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132 15D-2 0.00000 -0.96435 1.11178 0.13708 0.00000
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133 16F 0 -0.00238 0.00000 0.00000 0.00000 -0.00411
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134 16F+1 0.00000 -0.00121 0.00305 0.01229 0.00000
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135 16F-1 0.00000 0.00801 0.00130 -0.00788 0.00000
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136 16F+2 -0.00076 0.00000 0.00000 0.00000 -0.00695
|
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137 16F-2 -0.01706 0.00000 0.00000 0.00000 0.02518
|
|
138 16F+3 0.00000 0.00126 0.00606 0.05395 0.00000
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139 16F-3 0.00000 -0.01391 0.01052 -0.01235 0.00000
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|
140 17F 0 0.05730 0.00000 0.00000 0.00000 0.03527
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|
141 17F+1 0.00000 0.06194 -0.05529 -0.05449 0.00000
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142 17F-1 0.00000 0.13479 0.02528 -0.12960 0.00000
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143 17F+2 -0.00458 0.00000 0.00000 0.00000 0.01071
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144 17F-2 0.08237 0.00000 0.00000 0.00000 -0.50727
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145 17F+3 0.00000 0.06856 -0.09753 -0.27503 0.00000
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146 17F-3 0.00000 0.41202 0.08402 0.15230 0.00000
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147 18F 0 0.06382 0.00000 0.00000 0.00000 0.03619
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148 18F+1 0.00000 0.15400 -0.15201 0.11592 0.00000
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149 18F-1 0.00000 0.37744 0.50870 -0.00650 0.00000
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150 18F+2 0.04986 0.00000 0.00000 0.00000 0.04507
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151 18F-2 0.60509 0.00000 0.00000 0.00000 -0.42993
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152 18F+3 0.00000 0.67308 -0.64185 0.27710 0.00000
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153 18F-3 0.00000 0.90307 0.26004 0.20222 0.00000
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154 19G 0 0.00000 0.00156 -0.01197 -0.01869 0.00000
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155 19G+1 -0.00342 0.00000 0.00000 0.00000 -0.02016
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156 19G-1 -0.00176 0.00000 0.00000 0.00000 0.00117
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157 19G+2 0.00000 0.00346 -0.01283 -0.01705 0.00000
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158 19G-2 0.00000 -0.00315 0.00364 -0.01537 0.00000
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159 19G+3 -0.01047 0.00000 0.00000 0.00000 -0.06037
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160 19G-3 0.00451 0.00000 0.00000 0.00000 0.00204
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161 19G+4 0.00000 0.00808 0.01027 0.01740 0.00000
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|
162 19G-4 0.00000 0.00233 0.00126 -0.02678 0.00000
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|
163 20G 0 0.00000 -0.17777 -0.02100 0.15274 0.00000
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164 20G+1 -0.05102 0.00000 0.00000 0.00000 0.23190
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165 20G-1 0.07315 0.00000 0.00000 0.00000 -0.00293
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166 20G+2 0.00000 -0.26486 -0.08563 0.16460 0.00000
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167 20G-2 0.00000 0.09484 -0.06025 0.18186 0.00000
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168 20G+3 -0.19264 0.00000 0.00000 0.00000 0.59767
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169 20G-3 -0.05843 0.00000 0.00000 0.00000 -0.02140
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|
170 20G+4 0.00000 -0.53675 -0.14695 -0.16803 0.00000
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171 20G-4 0.00000 0.14236 -0.14657 0.30010 0.00000
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|
172 21H 0 -0.00468 0.00000 0.00000 0.00000 -0.00818
|
|
173 21H+1 0.00000 -0.00241 0.00502 0.01602 0.00000
|
|
174 21H-1 0.00000 0.02704 -0.07074 -0.06295 0.00000
|
|
175 21H+2 -0.00379 0.00000 0.00000 0.00000 -0.00519
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176 21H-2 -0.06630 0.00000 0.00000 0.00000 -0.04046
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177 21H+3 0.00000 -0.00807 0.00796 0.05055 0.00000
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178 21H-3 0.00000 0.00094 -0.03287 -0.04023 0.00000
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179 21H+4 -0.00174 0.00000 0.00000 0.00000 -0.01813
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180 21H-4 -0.11423 0.00000 0.00000 0.00000 -0.09001
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181 21H+5 0.00000 -0.02014 0.01925 0.09186 0.00000
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182 21H-5 0.00000 -0.04610 0.05702 0.05306 0.00000
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183 3 H 1S 0.00000 0.02181 0.01840 0.12459 0.00000
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184 2S 0.00000 0.65804 -0.73761 0.23990 0.00000
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185 3S 0.00000 -2.14589 7.33305 -0.67999 0.00000
|
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186 4S 0.00000 -2.00721 3.12154 -2.05586 0.00000
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187 5S 0.00000 -0.21375 0.07785 0.09880 0.00000
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188 6PX 0.00000 -0.02057 0.02353 -0.07143 0.00000
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189 6PY 0.00000 0.03326 0.00283 0.06034 0.00000
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190 6PZ -0.00436 0.00000 0.00000 0.00000 -0.00910
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191 7PX 0.00000 0.19280 -0.27604 0.42299 0.00000
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192 7PY 0.00000 -0.27369 0.29918 -0.34774 0.00000
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193 7PZ -0.08022 0.00000 0.00000 0.00000 -0.15738
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194 8PX 0.00000 -0.69148 2.73623 0.47126 0.00000
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195 8PY 0.00000 0.88397 -3.27166 1.93647 0.00000
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196 8PZ 0.35925 0.00000 0.00000 0.00000 2.45953
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197 9PX 0.00000 -0.66813 1.46187 -0.52029 0.00000
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198 9PY 0.00000 0.55083 -1.24592 0.91664 0.00000
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199 9PZ 0.27036 0.00000 0.00000 0.00000 0.69073
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200 10D 0 0.00000 -0.01695 -0.00980 0.04034 0.00000
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201 10D+1 0.02064 0.00000 0.00000 0.00000 -0.09495
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202 10D-1 -0.03082 0.00000 0.00000 0.00000 0.08596
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203 10D+2 0.00000 0.09666 -0.02028 -0.17848 0.00000
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204 10D-2 0.00000 0.03809 -0.01717 0.11960 0.00000
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205 11D 0 0.00000 0.17258 -0.43071 -0.04471 0.00000
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206 11D+1 -0.02803 0.00000 0.00000 0.00000 0.68541
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207 11D-1 0.00170 0.00000 0.00000 0.00000 -0.70262
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208 11D+2 0.00000 -0.09815 -0.12484 0.93171 0.00000
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209 11D-2 0.00000 -0.04557 -0.38142 0.03696 0.00000
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210 12D 0 0.00000 0.25903 -0.64014 0.29486 0.00000
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211 12D+1 0.04339 0.00000 0.00000 0.00000 0.98456
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212 12D-1 -0.33233 0.00000 0.00000 0.00000 -0.91829
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213 12D+2 0.00000 -0.00725 -0.11952 0.76994 0.00000
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214 12D-2 0.00000 0.17368 -1.04710 0.78268 0.00000
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215 13F 0 -0.02111 0.00000 0.00000 0.00000 0.01038
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216 13F+1 0.00000 0.02758 0.04770 -0.00912 0.00000
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217 13F-1 0.00000 0.00813 0.02373 0.00772 0.00000
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218 13F+2 -0.07083 0.00000 0.00000 0.00000 -0.02209
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219 13F-2 -0.10990 0.00000 0.00000 0.00000 0.08061
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220 13F+3 0.00000 0.09514 -0.12911 -0.09182 0.00000
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221 13F-3 0.00000 0.02263 -0.01353 0.20436 0.00000
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222 14F 0 -0.00005 0.00000 0.00000 0.00000 -0.37292
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223 14F+1 0.00000 0.08539 -0.27618 0.03154 0.00000
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224 14F-1 0.00000 -0.01303 0.23494 -0.17386 0.00000
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225 14F+2 -0.05376 0.00000 0.00000 0.00000 -0.08345
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226 14F-2 0.00525 0.00000 0.00000 0.00000 -0.64304
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227 14F+3 0.00000 -0.10863 -0.04495 0.58980 0.00000
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228 14F-3 0.00000 -0.10370 0.03518 -0.24817 0.00000
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229 15G 0 0.00000 -0.05846 0.01501 0.01486 0.00000
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230 15G+1 0.00991 0.00000 0.00000 0.00000 -0.09253
|
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231 15G-1 0.04919 0.00000 0.00000 0.00000 0.07706
|
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232 15G+2 0.00000 0.01529 0.05067 -0.03930 0.00000
|
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233 15G-2 0.00000 -0.02165 0.01614 -0.02246 0.00000
|
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234 15G+3 -0.08773 0.00000 0.00000 0.00000 -0.05927
|
|
235 15G-3 -0.02449 0.00000 0.00000 0.00000 0.00959
|
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236 15G+4 0.00000 0.02732 -0.07963 0.03443 0.00000
|
|
237 15G-4 0.00000 -0.00031 0.06789 0.05012 0.00000
|
|
161 162 163 164 165
|
|
V V V V V
|
|
Eigenvalues -- 10.80471 10.81887 10.95783 11.05636 11.15504
|
|
1 1 C 1S 0.00242 0.00000 0.00252 -0.01182 0.00000
|
|
2 2S -0.15110 0.00000 -0.01000 0.08768 0.00000
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|
3 3S -0.76801 0.00000 0.04496 0.02934 0.00000
|
|
4 4S 0.70358 0.00000 -0.54187 3.45120 0.00000
|
|
5 5S 5.55469 0.00000 -1.14678 -7.68907 0.00000
|
|
6 6S 0.48172 0.00000 0.14817 -0.75793 0.00000
|
|
7 7PX 0.05007 0.00000 0.38785 0.53597 0.00000
|
|
8 7PY 0.24880 0.00000 -0.21344 -0.25533 0.00000
|
|
9 7PZ 0.00000 -0.29680 0.00000 0.00000 -0.12902
|
|
10 8PX -0.28509 0.00000 -1.39457 -2.36524 0.00000
|
|
11 8PY -0.39096 0.00000 0.12688 1.62584 0.00000
|
|
12 8PZ 0.00000 0.78429 0.00000 0.00000 0.25800
|
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13 9PX 1.05083 0.00000 2.18165 6.81295 0.00000
|
|
14 9PY -2.46635 0.00000 5.26033 -7.85552 0.00000
|
|
15 9PZ 0.00000 -0.65689 0.00000 0.00000 0.18615
|
|
16 10PX 0.12104 0.00000 1.01828 4.35006 0.00000
|
|
17 10PY -1.65922 0.00000 0.54111 -4.71026 0.00000
|
|
18 10PZ 0.00000 0.11234 0.00000 0.00000 -0.38100
|
|
19 11PX 0.02255 0.00000 -0.16348 0.02831 0.00000
|
|
20 11PY 0.08090 0.00000 0.15138 -0.10468 0.00000
|
|
21 11PZ 0.00000 -0.05457 0.00000 0.00000 0.08873
|
|
22 12D 0 -0.11687 0.00000 0.13927 -0.25686 0.00000
|
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23 12D+1 0.00000 0.04060 0.00000 0.00000 -0.27946
|
|
24 12D-1 0.00000 -0.51898 0.00000 0.00000 0.29094
|
|
25 12D+2 -0.32080 0.00000 -0.14878 0.13496 0.00000
|
|
26 12D-2 0.01346 0.00000 -0.24358 -0.08882 0.00000
|
|
27 13D 0 0.03587 0.00000 -0.12479 -0.10111 0.00000
|
|
28 13D+1 0.00000 -0.07311 0.00000 0.00000 0.28301
|
|
29 13D-1 0.00000 0.14595 0.00000 0.00000 -0.58169
|
|
30 13D+2 0.22476 0.00000 0.55478 -0.12367 0.00000
|
|
31 13D-2 0.13368 0.00000 0.37324 -0.31408 0.00000
|
|
32 14D 0 -1.04615 0.00000 0.56829 1.65203 0.00000
|
|
33 14D+1 0.00000 0.92870 0.00000 0.00000 -2.15573
|
|
34 14D-1 0.00000 -1.32548 0.00000 0.00000 4.60249
|
|
35 14D+2 -3.82838 0.00000 -1.38482 -1.97113 0.00000
|
|
36 14D-2 -0.40481 0.00000 -4.56439 3.65889 0.00000
|
|
37 15D 0 -0.11946 0.00000 -0.08620 0.60224 0.00000
|
|
38 15D+1 0.00000 0.11300 0.00000 0.00000 -0.15217
|
|
39 15D-1 0.00000 -0.13631 0.00000 0.00000 0.46527
|
|
40 15D+2 -0.56416 0.00000 -0.16379 -1.02672 0.00000
|
|
41 15D-2 0.16272 0.00000 -0.60592 1.18973 0.00000
|
|
42 16F 0 0.00000 -0.69280 0.00000 0.00000 0.00670
|
|
43 16F+1 0.18366 0.00000 0.30800 0.54858 0.00000
|
|
44 16F-1 -0.07944 0.00000 0.76113 -0.44086 0.00000
|
|
45 16F+2 0.00000 -0.60545 0.00000 0.00000 -0.89655
|
|
46 16F-2 0.00000 -0.32338 0.00000 0.00000 1.01988
|
|
47 16F+3 -0.39182 0.00000 0.17089 0.42833 0.00000
|
|
48 16F-3 0.05823 0.00000 -0.15601 0.87406 0.00000
|
|
49 17F 0 0.00000 0.72779 0.00000 0.00000 -0.18138
|
|
50 17F+1 -0.30606 0.00000 -0.50459 -1.14586 0.00000
|
|
51 17F-1 0.45086 0.00000 -1.63055 1.13355 0.00000
|
|
52 17F+2 0.00000 0.15015 0.00000 0.00000 2.01480
|
|
53 17F-2 0.00000 0.73826 0.00000 0.00000 -2.30098
|
|
54 17F+3 1.22428 0.00000 -0.20083 -1.05009 0.00000
|
|
55 17F-3 0.33051 0.00000 0.35221 -1.59240 0.00000
|
|
56 18F 0 0.00000 0.12555 0.00000 0.00000 0.08172
|
|
57 18F+1 -0.03805 0.00000 -0.26849 -0.56726 0.00000
|
|
58 18F-1 -0.05002 0.00000 -0.04669 0.49607 0.00000
|
|
59 18F+2 0.00000 -0.21456 0.00000 0.00000 0.77802
|
|
60 18F-2 0.00000 0.26556 0.00000 0.00000 -0.46732
|
|
61 18F+3 0.92295 0.00000 -0.53764 -0.39655 0.00000
|
|
62 18F-3 -0.11023 0.00000 0.13670 -0.60555 0.00000
|
|
63 19G 0 0.29230 0.00000 -0.32911 -0.08651 0.00000
|
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64 19G+1 0.00000 -0.06534 0.00000 0.00000 0.11950
|
|
65 19G-1 0.00000 0.56078 0.00000 0.00000 -0.34611
|
|
66 19G+2 0.56088 0.00000 -0.20485 0.07504 0.00000
|
|
67 19G-2 -0.02508 0.00000 0.09693 -0.22874 0.00000
|
|
68 19G+3 0.00000 0.04853 0.00000 0.00000 -0.28394
|
|
69 19G-3 0.00000 0.36120 0.00000 0.00000 0.11770
|
|
70 19G+4 0.72550 0.00000 0.08742 0.14285 0.00000
|
|
71 19G-4 -0.06967 0.00000 0.18039 0.18831 0.00000
|
|
72 20G 0 0.02031 0.00000 -0.23711 -0.27085 0.00000
|
|
73 20G+1 0.00000 -0.21743 0.00000 0.00000 0.44562
|
|
74 20G-1 0.00000 -0.21863 0.00000 0.00000 -1.08240
|
|
75 20G+2 0.24859 0.00000 0.00855 0.13043 0.00000
|
|
76 20G-2 0.10826 0.00000 0.43148 -0.37578 0.00000
|
|
77 20G+3 0.00000 -0.06617 0.00000 0.00000 -0.05495
|
|
78 20G-3 0.00000 -0.61416 0.00000 0.00000 -0.08280
|
|
79 20G+4 -0.87492 0.00000 0.06233 0.59811 0.00000
|
|
80 20G-4 0.62395 0.00000 1.48752 0.27564 0.00000
|
|
81 21H 0 0.00000 -0.23274 0.00000 0.00000 -0.02358
|
|
82 21H+1 0.05153 0.00000 0.11189 0.21847 0.00000
|
|
83 21H-1 -0.17234 0.00000 0.48791 -0.17648 0.00000
|
|
84 21H+2 0.00000 -0.15108 0.00000 0.00000 -0.49100
|
|
85 21H-2 0.00000 -0.16602 0.00000 0.00000 0.52737
|
|
86 21H+3 -0.16708 0.00000 0.01091 0.14892 0.00000
|
|
87 21H-3 -0.14100 0.00000 0.27194 0.27318 0.00000
|
|
88 21H+4 0.00000 -0.01644 0.00000 0.00000 -0.60208
|
|
89 21H-4 0.00000 0.05075 0.00000 0.00000 0.15742
|
|
90 21H+5 0.24268 0.00000 0.44226 -0.46168 0.00000
|
|
91 21H-5 -0.59945 0.00000 -0.99478 0.17130 0.00000
|
|
92 2 O 1S 0.05698 0.00000 -0.01223 0.00747 0.00000
|
|
93 2S -0.45847 0.00000 0.19660 -0.14359 0.00000
|
|
94 3S -1.40584 0.00000 0.79606 -0.63018 0.00000
|
|
95 4S 2.17716 0.00000 -2.00587 1.74501 0.00000
|
|
96 5S -5.40285 0.00000 3.08773 -4.09048 0.00000
|
|
97 6S -3.35612 0.00000 2.01413 -3.80482 0.00000
|
|
98 7PX -0.03337 0.00000 0.02446 0.03017 0.00000
|
|
99 7PY -0.15885 0.00000 -0.04034 0.04515 0.00000
|
|
100 7PZ 0.00000 0.02703 0.00000 0.00000 -0.00868
|
|
101 8PX -0.01824 0.00000 0.30153 0.02586 0.00000
|
|
102 8PY 0.19657 0.00000 -0.23924 0.27280 0.00000
|
|
103 8PZ 0.00000 0.01109 0.00000 0.00000 -0.33362
|
|
104 9PX -0.10760 0.00000 -1.68929 -0.05674 0.00000
|
|
105 9PY -1.57635 0.00000 0.65921 -0.96442 0.00000
|
|
106 9PZ 0.00000 0.49476 0.00000 0.00000 1.78917
|
|
107 10PX 0.70883 0.00000 -2.75946 -0.61422 0.00000
|
|
108 10PY -3.31756 0.00000 2.95474 -3.19619 0.00000
|
|
109 10PZ 0.00000 -1.08895 0.00000 0.00000 2.21481
|
|
110 11PX 0.00972 0.00000 -0.09853 -0.00988 0.00000
|
|
111 11PY -0.49123 0.00000 0.17469 -0.46296 0.00000
|
|
112 11PZ 0.00000 0.02213 0.00000 0.00000 0.04491
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|
113 12D 0 -0.01352 0.00000 -0.03100 0.01388 0.00000
|
|
114 12D+1 0.00000 0.00184 0.00000 0.00000 -0.01370
|
|
115 12D-1 0.00000 -0.04104 0.00000 0.00000 0.00674
|
|
116 12D+2 -0.02959 0.00000 -0.00178 0.02113 0.00000
|
|
117 12D-2 0.00991 0.00000 -0.01521 -0.00704 0.00000
|
|
118 13D 0 0.12094 0.00000 0.39687 -0.17680 0.00000
|
|
119 13D+1 0.00000 -0.03423 0.00000 0.00000 0.19228
|
|
120 13D-1 0.00000 0.40670 0.00000 0.00000 -0.01789
|
|
121 13D+2 0.47961 0.00000 0.08134 -0.17946 0.00000
|
|
122 13D-2 -0.18347 0.00000 0.17035 0.16605 0.00000
|
|
123 14D 0 0.47247 0.00000 -1.18168 0.50975 0.00000
|
|
124 14D+1 0.00000 0.06911 0.00000 0.00000 -0.50800
|
|
125 14D-1 0.00000 -0.32687 0.00000 0.00000 1.66855
|
|
126 14D+2 0.28697 0.00000 -0.23028 0.60012 0.00000
|
|
127 14D-2 0.20908 0.00000 -1.72938 -0.31258 0.00000
|
|
128 15D 0 0.49534 0.00000 -0.74493 0.43966 0.00000
|
|
129 15D+1 0.00000 0.03279 0.00000 0.00000 -0.08033
|
|
130 15D-1 0.00000 -0.70783 0.00000 0.00000 1.21737
|
|
131 15D+2 0.86985 0.00000 -0.82808 0.85008 0.00000
|
|
132 15D-2 0.29041 0.00000 -1.51144 -0.35503 0.00000
|
|
133 16F 0 0.00000 0.00237 0.00000 0.00000 0.04373
|
|
134 16F+1 -0.00030 0.00000 -0.01371 -0.00016 0.00000
|
|
135 16F-1 -0.03169 0.00000 0.03128 -0.01998 0.00000
|
|
136 16F+2 0.00000 0.00097 0.00000 0.00000 0.05939
|
|
137 16F-2 0.00000 -0.00210 0.00000 0.00000 0.00996
|
|
138 16F+3 -0.00260 0.00000 -0.05344 0.00261 0.00000
|
|
139 16F-3 -0.05365 0.00000 -0.01602 -0.01167 0.00000
|
|
140 17F 0 0.00000 0.10545 0.00000 0.00000 -0.31050
|
|
141 17F+1 -0.05288 0.00000 0.08336 0.02135 0.00000
|
|
142 17F-1 0.29390 0.00000 -0.50012 0.08653 0.00000
|
|
143 17F+2 0.00000 0.13895 0.00000 0.00000 -0.41651
|
|
144 17F-2 0.00000 0.03584 0.00000 0.00000 -0.34045
|
|
145 17F+3 -0.01933 0.00000 0.40264 -0.02284 0.00000
|
|
146 17F-3 0.34667 0.00000 0.35947 0.01293 0.00000
|
|
147 18F 0 0.00000 0.31996 0.00000 0.00000 -0.32734
|
|
148 18F+1 -0.01574 0.00000 0.16206 0.08848 0.00000
|
|
149 18F-1 0.15264 0.00000 -0.73806 0.23452 0.00000
|
|
150 18F+2 0.00000 0.41488 0.00000 0.00000 -0.42742
|
|
151 18F-2 0.00000 0.06579 0.00000 0.00000 -0.31487
|
|
152 18F+3 -0.16052 0.00000 0.64545 0.22721 0.00000
|
|
153 18F-3 -0.02015 0.00000 0.04788 0.18250 0.00000
|
|
154 19G 0 0.00817 0.00000 -0.03330 0.00601 0.00000
|
|
155 19G+1 0.00000 0.00190 0.00000 0.00000 -0.01284
|
|
156 19G-1 0.00000 -0.05966 0.00000 0.00000 -0.01429
|
|
157 19G+2 0.01310 0.00000 -0.02929 0.00846 0.00000
|
|
158 19G-2 0.00721 0.00000 0.00380 -0.00295 0.00000
|
|
159 19G+3 0.00000 0.00293 0.00000 0.00000 -0.02921
|
|
160 19G-3 0.00000 -0.05733 0.00000 0.00000 -0.00431
|
|
161 19G+4 0.02570 0.00000 0.04692 0.01044 0.00000
|
|
162 19G-4 -0.00145 0.00000 -0.00101 0.01498 0.00000
|
|
163 20G 0 -0.11861 0.00000 0.43953 -0.06331 0.00000
|
|
164 20G+1 0.00000 -0.03161 0.00000 0.00000 0.17045
|
|
165 20G-1 0.00000 0.39640 0.00000 0.00000 0.01989
|
|
166 20G+2 -0.17137 0.00000 0.40770 -0.02770 0.00000
|
|
167 20G-2 -0.05823 0.00000 -0.01543 0.07050 0.00000
|
|
168 20G+3 0.00000 -0.06772 0.00000 0.00000 0.42568
|
|
169 20G-3 0.00000 0.35739 0.00000 0.00000 -0.01790
|
|
170 20G+4 -0.14343 0.00000 -0.46582 0.05105 0.00000
|
|
171 20G-4 -0.05329 0.00000 0.04771 -0.03192 0.00000
|
|
172 21H 0 0.00000 0.09576 0.00000 0.00000 0.07808
|
|
173 21H+1 -0.00446 0.00000 -0.01336 0.00311 0.00000
|
|
174 21H-1 0.02665 0.00000 -0.01860 -0.01902 0.00000
|
|
175 21H+2 0.00000 0.13375 0.00000 0.00000 0.09543
|
|
176 21H-2 0.00000 0.00551 0.00000 0.00000 -0.03505
|
|
177 21H+3 -0.01067 0.00000 -0.04480 -0.01184 0.00000
|
|
178 21H-3 0.03188 0.00000 -0.01046 -0.03519 0.00000
|
|
179 21H+4 0.00000 0.11768 0.00000 0.00000 0.07616
|
|
180 21H-4 0.00000 -0.00946 0.00000 0.00000 -0.01546
|
|
181 21H+5 0.02757 0.00000 -0.06405 -0.08052 0.00000
|
|
182 21H-5 0.04194 0.00000 0.03535 0.04919 0.00000
|
|
183 3 H 1S 0.06740 0.00000 0.08013 0.40144 0.00000
|
|
184 2S -0.29134 0.00000 0.52966 0.51497 0.00000
|
|
185 3S 0.68398 0.00000 -2.70665 9.39956 0.00000
|
|
186 4S 0.24590 0.00000 -0.77019 6.55370 0.00000
|
|
187 5S -0.02572 0.00000 -0.16605 -0.06290 0.00000
|
|
188 6PX 0.00922 0.00000 -0.01011 -0.21905 0.00000
|
|
189 6PY 0.02646 0.00000 0.04758 0.13749 0.00000
|
|
190 6PZ 0.00000 -0.00954 0.00000 0.00000 0.01435
|
|
191 7PX -0.00538 0.00000 0.26774 1.13281 0.00000
|
|
192 7PY 0.03403 0.00000 -0.33332 -0.73363 0.00000
|
|
193 7PZ 0.00000 -0.07756 0.00000 0.00000 0.20654
|
|
194 8PX -1.08755 0.00000 -2.82049 3.04106 0.00000
|
|
195 8PY -2.23633 0.00000 -0.52442 -1.22281 0.00000
|
|
196 8PZ 0.00000 1.34569 0.00000 0.00000 -3.16406
|
|
197 9PX -0.30879 0.00000 -0.93614 2.66624 0.00000
|
|
198 9PY -0.63842 0.00000 -0.11548 -1.71337 0.00000
|
|
199 9PZ 0.00000 0.41324 0.00000 0.00000 -0.89368
|
|
200 10D 0 0.02963 0.00000 0.05461 0.02421 0.00000
|
|
201 10D+1 0.00000 -0.02287 0.00000 0.00000 0.09090
|
|
202 10D-1 0.00000 0.01564 0.00000 0.00000 -0.03934
|
|
203 10D+2 0.03616 0.00000 0.15010 -0.06058 0.00000
|
|
204 10D-2 0.07802 0.00000 0.11454 0.02340 0.00000
|
|
205 11D 0 -0.12586 0.00000 0.17403 -0.23735 0.00000
|
|
206 11D+1 0.00000 0.40431 0.00000 0.00000 -1.08690
|
|
207 11D-1 0.00000 -0.23653 0.00000 0.00000 0.63380
|
|
208 11D+2 -0.79358 0.00000 -1.04015 0.49645 0.00000
|
|
209 11D-2 -0.38961 0.00000 -0.30384 -0.25994 0.00000
|
|
210 12D 0 -0.02315 0.00000 0.36617 -0.16962 0.00000
|
|
211 12D+1 0.00000 0.61863 0.00000 0.00000 -1.48885
|
|
212 12D-1 0.00000 -0.39429 0.00000 0.00000 0.97592
|
|
213 12D+2 -1.04282 0.00000 -1.21545 0.37870 0.00000
|
|
214 12D-2 -0.48034 0.00000 0.20364 -0.16676 0.00000
|
|
215 13F 0 0.00000 0.01749 0.00000 0.00000 -0.02064
|
|
216 13F+1 0.00665 0.00000 -0.03209 -0.21789 0.00000
|
|
217 13F-1 0.00483 0.00000 0.06581 0.14855 0.00000
|
|
218 13F+2 0.00000 0.02468 0.00000 0.00000 0.03209
|
|
219 13F-2 0.00000 -0.09569 0.00000 0.00000 0.01416
|
|
220 13F+3 -0.10954 0.00000 0.03805 -0.06554 0.00000
|
|
221 13F-3 0.03750 0.00000 0.00528 -0.34892 0.00000
|
|
222 14F 0 0.00000 -0.15578 0.00000 0.00000 0.59513
|
|
223 14F+1 -0.02716 0.00000 0.23345 0.19923 0.00000
|
|
224 14F-1 0.06053 0.00000 0.00098 -0.18007 0.00000
|
|
225 14F+2 0.00000 0.15644 0.00000 0.00000 -0.35115
|
|
226 14F-2 0.00000 -0.18934 0.00000 0.00000 0.63194
|
|
227 14F+3 -0.37208 0.00000 -0.54334 0.24840 0.00000
|
|
228 14F-3 0.11506 0.00000 0.20163 0.28834 0.00000
|
|
229 15G 0 0.00329 0.00000 0.03445 0.06041 0.00000
|
|
230 15G+1 0.00000 -0.04014 0.00000 0.00000 0.11363
|
|
231 15G-1 0.00000 0.04576 0.00000 0.00000 -0.04377
|
|
232 15G+2 0.07654 0.00000 0.05798 -0.06449 0.00000
|
|
233 15G-2 0.07150 0.00000 0.05457 0.07697 0.00000
|
|
234 15G+3 0.00000 -0.02004 0.00000 0.00000 0.02904
|
|
235 15G-3 0.00000 -0.11682 0.00000 0.00000 0.15748
|
|
236 15G+4 -0.08524 0.00000 -0.06436 -0.06383 0.00000
|
|
237 15G-4 0.14642 0.00000 0.07282 -0.14263 0.00000
|
|
166 167 168 169 170
|
|
V V V V V
|
|
Eigenvalues -- 11.16284 11.47625 11.50844 11.92783 12.09742
|
|
1 1 C 1S 0.01377 0.00000 0.00421 0.01389 0.00000
|
|
2 2S -0.14180 0.00000 0.15593 -0.00659 0.00000
|
|
3 3S -0.78326 0.00000 0.72844 -0.25256 0.00000
|
|
4 4S 1.45869 0.00000 0.06056 1.88814 0.00000
|
|
5 5S 3.94921 0.00000 0.44042 0.20994 0.00000
|
|
6 6S 0.33374 0.00000 0.20084 0.06301 0.00000
|
|
7 7PX 0.07523 0.00000 -0.17530 0.31379 0.00000
|
|
8 7PY 0.08677 0.00000 -0.01977 -0.40306 0.00000
|
|
9 7PZ 0.00000 0.10856 0.00000 0.00000 0.03151
|
|
10 8PX 0.28834 0.00000 -0.26806 -0.51413 0.00000
|
|
11 8PY -0.05941 0.00000 0.00186 0.31501 0.00000
|
|
12 8PZ 0.00000 -1.25807 0.00000 0.00000 -0.51612
|
|
13 9PX -3.00446 0.00000 6.10836 -2.72695 0.00000
|
|
14 9PY -2.93282 0.00000 -5.53851 3.71356 0.00000
|
|
15 9PZ 0.00000 5.97843 0.00000 0.00000 2.88423
|
|
16 10PX -1.77665 0.00000 1.90445 -0.96670 0.00000
|
|
17 10PY 0.30582 0.00000 -1.75952 0.90740 0.00000
|
|
18 10PZ 0.00000 1.46640 0.00000 0.00000 0.35198
|
|
19 11PX 0.02145 0.00000 -0.03622 -0.00811 0.00000
|
|
20 11PY -0.12090 0.00000 -0.09969 0.07499 0.00000
|
|
21 11PZ 0.00000 -0.06824 0.00000 0.00000 0.05848
|
|
22 12D 0 -0.13479 0.00000 0.72655 0.01630 0.00000
|
|
23 12D+1 0.00000 -0.52031 0.00000 0.00000 1.32724
|
|
24 12D-1 0.00000 -0.67009 0.00000 0.00000 -0.09837
|
|
25 12D+2 0.31981 0.00000 0.39687 0.63050 0.00000
|
|
26 12D-2 0.33881 0.00000 -0.42138 0.50997 0.00000
|
|
27 13D 0 0.02544 0.00000 -0.59434 -0.12220 0.00000
|
|
28 13D+1 0.00000 0.51671 0.00000 0.00000 -1.33257
|
|
29 13D-1 0.00000 0.77863 0.00000 0.00000 0.06995
|
|
30 13D+2 -0.51938 0.00000 -0.55545 -0.37867 0.00000
|
|
31 13D-2 -0.18653 0.00000 0.68981 -0.79474 0.00000
|
|
32 14D 0 -0.50138 0.00000 1.22411 0.37615 0.00000
|
|
33 14D+1 0.00000 -1.72376 0.00000 0.00000 -0.89160
|
|
34 14D-1 0.00000 -3.56335 0.00000 0.00000 0.22803
|
|
35 14D+2 2.67586 0.00000 -0.48716 -0.79129 0.00000
|
|
36 14D-2 1.16828 0.00000 -1.42421 2.20632 0.00000
|
|
37 15D 0 -0.07760 0.00000 -0.00587 0.13910 0.00000
|
|
38 15D+1 0.00000 -0.01958 0.00000 0.00000 -0.30507
|
|
39 15D-1 0.00000 -0.51547 0.00000 0.00000 -0.03742
|
|
40 15D+2 0.51494 0.00000 -0.17085 0.19187 0.00000
|
|
41 15D-2 0.32399 0.00000 -0.18483 0.39707 0.00000
|
|
42 16F 0 0.00000 0.80618 0.00000 0.00000 0.45046
|
|
43 16F+1 -0.10261 0.00000 0.19199 0.00515 0.00000
|
|
44 16F-1 0.03192 0.00000 -0.19755 0.12551 0.00000
|
|
45 16F+2 0.00000 0.48140 0.00000 0.00000 -0.09228
|
|
46 16F-2 0.00000 0.52124 0.00000 0.00000 0.45999
|
|
47 16F+3 1.05955 0.00000 0.26310 -0.94434 0.00000
|
|
48 16F-3 -0.41939 0.00000 -0.05317 0.02797 0.00000
|
|
49 17F 0 0.00000 -2.39553 0.00000 0.00000 -1.23111
|
|
50 17F+1 0.44041 0.00000 -0.83402 0.34447 0.00000
|
|
51 17F-1 0.06751 0.00000 0.40562 -0.85058 0.00000
|
|
52 17F+2 0.00000 -1.63591 0.00000 0.00000 -0.01671
|
|
53 17F-2 0.00000 -1.26961 0.00000 0.00000 -1.14040
|
|
54 17F+3 -1.91495 0.00000 -1.70617 3.39697 0.00000
|
|
55 17F-3 0.95789 0.00000 -0.56594 -0.40705 0.00000
|
|
56 18F 0 0.00000 -0.96126 0.00000 0.00000 -0.32427
|
|
57 18F+1 0.27971 0.00000 -0.35097 0.10432 0.00000
|
|
58 18F-1 -0.06115 0.00000 -0.07890 -0.25859 0.00000
|
|
59 18F+2 0.00000 -0.83996 0.00000 0.00000 -0.08377
|
|
60 18F-2 0.00000 -0.23655 0.00000 0.00000 -0.27034
|
|
61 18F+3 -0.23012 0.00000 -0.86376 0.95283 0.00000
|
|
62 18F-3 -0.29452 0.00000 -0.48043 -0.63966 0.00000
|
|
63 19G 0 -0.00367 0.00000 -0.00082 -0.09457 0.00000
|
|
64 19G+1 0.00000 0.08075 0.00000 0.00000 0.04622
|
|
65 19G-1 0.00000 0.40677 0.00000 0.00000 0.07271
|
|
66 19G+2 -0.11180 0.00000 0.00708 -0.02130 0.00000
|
|
67 19G-2 -0.02413 0.00000 0.15185 -0.15732 0.00000
|
|
68 19G+3 0.00000 -0.12372 0.00000 0.00000 0.00624
|
|
69 19G-3 0.00000 0.60053 0.00000 0.00000 0.17926
|
|
70 19G+4 0.36994 0.00000 0.08939 -0.25117 0.00000
|
|
71 19G-4 -0.57057 0.00000 0.49281 -0.49144 0.00000
|
|
72 20G 0 0.01475 0.00000 -0.17796 -0.08568 0.00000
|
|
73 20G+1 0.00000 0.32384 0.00000 0.00000 0.34142
|
|
74 20G-1 0.00000 0.61080 0.00000 0.00000 -0.08910
|
|
75 20G+2 -0.40999 0.00000 -0.09635 0.07000 0.00000
|
|
76 20G-2 0.04946 0.00000 0.10474 -0.16862 0.00000
|
|
77 20G+3 0.00000 0.05780 0.00000 0.00000 0.07562
|
|
78 20G-3 0.00000 1.09261 0.00000 0.00000 0.50998
|
|
79 20G+4 0.29952 0.00000 -0.36027 -0.36677 0.00000
|
|
80 20G-4 -0.19424 0.00000 0.53750 0.00256 0.00000
|
|
81 21H 0 0.00000 0.49921 0.00000 0.00000 0.20130
|
|
82 21H+1 -0.09388 0.00000 0.10379 -0.04188 0.00000
|
|
83 21H-1 0.10232 0.00000 -0.07583 0.12620 0.00000
|
|
84 21H+2 0.00000 0.40215 0.00000 0.00000 0.04455
|
|
85 21H-2 0.00000 0.25768 0.00000 0.00000 0.19261
|
|
86 21H+3 0.20571 0.00000 0.17686 -0.34236 0.00000
|
|
87 21H-3 -0.06433 0.00000 0.01662 0.09317 0.00000
|
|
88 21H+4 0.00000 0.26170 0.00000 0.00000 -0.06220
|
|
89 21H-4 0.00000 -0.00485 0.00000 0.00000 -0.05733
|
|
90 21H+5 0.15733 0.00000 0.51331 -0.47246 0.00000
|
|
91 21H-5 0.26674 0.00000 0.23220 -0.50465 0.00000
|
|
92 2 O 1S 0.02992 0.00000 0.06270 0.03656 0.00000
|
|
93 2S -0.35386 0.00000 -0.84134 -0.45172 0.00000
|
|
94 3S -1.29078 0.00000 -3.16875 -1.63487 0.00000
|
|
95 4S 2.27933 0.00000 5.42061 1.88348 0.00000
|
|
96 5S -1.70318 0.00000 -4.22842 1.56917 0.00000
|
|
97 6S -1.52616 0.00000 -4.58481 0.02475 0.00000
|
|
98 7PX -0.00725 0.00000 0.03173 -0.05510 0.00000
|
|
99 7PY -0.03999 0.00000 -0.03014 -0.08833 0.00000
|
|
100 7PZ 0.00000 0.06150 0.00000 0.00000 0.03767
|
|
101 8PX 0.04062 0.00000 0.32770 -0.35066 0.00000
|
|
102 8PY 0.10308 0.00000 0.04310 -0.26675 0.00000
|
|
103 8PZ 0.00000 0.49761 0.00000 0.00000 0.09424
|
|
104 9PX -0.51649 0.00000 -1.47473 1.60205 0.00000
|
|
105 9PY 0.00166 0.00000 0.77476 1.66410 0.00000
|
|
106 9PZ 0.00000 -2.43901 0.00000 0.00000 -0.52742
|
|
107 10PX 1.51777 0.00000 -2.69890 2.68944 0.00000
|
|
108 10PY -2.30728 0.00000 -5.31292 -0.31607 0.00000
|
|
109 10PZ 0.00000 -3.80510 0.00000 0.00000 -0.69869
|
|
110 11PX 0.14903 0.00000 -0.08748 0.11230 0.00000
|
|
111 11PY -0.13866 0.00000 -0.59661 -0.10282 0.00000
|
|
112 11PZ 0.00000 -0.12594 0.00000 0.00000 -0.04594
|
|
113 12D 0 -0.00549 0.00000 0.00054 -0.01949 0.00000
|
|
114 12D+1 0.00000 -0.00496 0.00000 0.00000 0.00051
|
|
115 12D-1 0.00000 -0.03590 0.00000 0.00000 -0.00957
|
|
116 12D+2 0.00271 0.00000 -0.00766 -0.02024 0.00000
|
|
117 12D-2 0.02660 0.00000 -0.02813 0.02641 0.00000
|
|
118 13D 0 0.03406 0.00000 -0.12029 0.07172 0.00000
|
|
119 13D+1 0.00000 0.06119 0.00000 0.00000 0.01917
|
|
120 13D-1 0.00000 0.31072 0.00000 0.00000 0.10405
|
|
121 13D+2 -0.11384 0.00000 -0.13025 0.05686 0.00000
|
|
122 13D-2 -0.29697 0.00000 0.23275 -0.24958 0.00000
|
|
123 14D 0 0.03160 0.00000 0.27882 -0.47184 0.00000
|
|
124 14D+1 0.00000 -0.15962 0.00000 0.00000 -0.06180
|
|
125 14D-1 0.00000 -2.78632 0.00000 0.00000 -0.65419
|
|
126 14D+2 0.45774 0.00000 0.16678 -0.47819 0.00000
|
|
127 14D-2 0.15603 0.00000 -1.86570 2.07759 0.00000
|
|
128 15D 0 0.57678 0.00000 1.11009 0.25978 0.00000
|
|
129 15D+1 0.00000 0.01262 0.00000 0.00000 -0.01388
|
|
130 15D-1 0.00000 -2.15043 0.00000 0.00000 -0.39845
|
|
131 15D+2 0.70530 0.00000 1.80174 0.34321 0.00000
|
|
132 15D-2 0.93441 0.00000 -1.53934 1.56894 0.00000
|
|
133 16F 0 0.00000 -0.06111 0.00000 0.00000 -0.00834
|
|
134 16F+1 -0.00339 0.00000 -0.01685 0.01676 0.00000
|
|
135 16F-1 -0.01344 0.00000 -0.01892 -0.00013 0.00000
|
|
136 16F+2 0.00000 -0.07765 0.00000 0.00000 -0.01332
|
|
137 16F-2 0.00000 -0.00091 0.00000 0.00000 0.00776
|
|
138 16F+3 -0.01005 0.00000 -0.06465 0.06850 0.00000
|
|
139 16F-3 -0.00803 0.00000 -0.01832 -0.00933 0.00000
|
|
140 17F 0 0.00000 0.54615 0.00000 0.00000 0.14272
|
|
141 17F+1 0.01336 0.00000 0.15559 -0.19146 0.00000
|
|
142 17F-1 -0.09197 0.00000 -0.03922 -0.29556 0.00000
|
|
143 17F+2 0.00000 0.69396 0.00000 0.00000 0.15457
|
|
144 17F-2 0.00000 -0.14642 0.00000 0.00000 -0.00844
|
|
145 17F+3 -0.00390 0.00000 0.63525 -0.69003 0.00000
|
|
146 17F-3 0.10322 0.00000 -0.26982 -0.07205 0.00000
|
|
147 18F 0 0.00000 0.70202 0.00000 0.00000 0.14773
|
|
148 18F+1 -0.14880 0.00000 0.22199 -0.25010 0.00000
|
|
149 18F-1 0.17898 0.00000 0.46529 0.05405 0.00000
|
|
150 18F+2 0.00000 0.91404 0.00000 0.00000 0.22896
|
|
151 18F-2 0.00000 -0.06068 0.00000 0.00000 -0.07313
|
|
152 18F+3 -0.44432 0.00000 0.82978 -0.93915 0.00000
|
|
153 18F-3 0.23321 0.00000 0.44733 0.12689 0.00000
|
|
154 19G 0 -0.01132 0.00000 -0.00301 -0.02113 0.00000
|
|
155 19G+1 0.00000 -0.00569 0.00000 0.00000 0.00044
|
|
156 19G-1 0.00000 -0.02082 0.00000 0.00000 -0.01085
|
|
157 19G+2 -0.01229 0.00000 -0.00965 -0.02494 0.00000
|
|
158 19G-2 0.01993 0.00000 -0.01044 0.00831 0.00000
|
|
159 19G+3 0.00000 -0.01175 0.00000 0.00000 0.00450
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|
160 19G-3 0.00000 -0.01305 0.00000 0.00000 -0.00176
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|
161 19G+4 -0.00049 0.00000 -0.02803 -0.00570 0.00000
|
|
162 19G-4 0.06459 0.00000 -0.03147 0.01629 0.00000
|
|
163 20G 0 0.07468 0.00000 -0.05075 0.11670 0.00000
|
|
164 20G+1 0.00000 0.06946 0.00000 0.00000 0.00695
|
|
165 20G-1 0.00000 0.24722 0.00000 0.00000 0.09243
|
|
166 20G+2 0.06317 0.00000 -0.03971 0.12264 0.00000
|
|
167 20G-2 -0.13377 0.00000 0.12106 -0.15188 0.00000
|
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168 20G+3 0.00000 0.17322 0.00000 0.00000 0.01253
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169 20G-3 0.00000 0.20198 0.00000 0.00000 0.06151
|
|
170 20G+4 -0.10972 0.00000 0.14927 -0.05884 0.00000
|
|
171 20G-4 -0.31182 0.00000 0.32443 -0.32614 0.00000
|
|
172 21H 0 0.00000 -0.05826 0.00000 0.00000 0.00655
|
|
173 21H+1 -0.02137 0.00000 -0.00430 0.00853 0.00000
|
|
174 21H-1 -0.05829 0.00000 -0.04997 -0.07011 0.00000
|
|
175 21H+2 0.00000 -0.08838 0.00000 0.00000 -0.01057
|
|
176 21H-2 0.00000 -0.03009 0.00000 0.00000 0.02842
|
|
177 21H+3 -0.06646 0.00000 -0.01569 0.03117 0.00000
|
|
178 21H-3 -0.03445 0.00000 -0.05499 -0.07530 0.00000
|
|
179 21H+4 0.00000 -0.08293 0.00000 0.00000 -0.04479
|
|
180 21H-4 0.00000 -0.02214 0.00000 0.00000 0.08775
|
|
181 21H+5 -0.17935 0.00000 -0.02412 0.11571 0.00000
|
|
182 21H-5 0.00741 0.00000 -0.10220 -0.06442 0.00000
|
|
183 3 H 1S -0.07243 0.00000 0.13063 -0.06548 0.00000
|
|
184 2S -0.05965 0.00000 -1.09509 0.86951 0.00000
|
|
185 3S -1.26192 0.00000 5.90869 -1.89457 0.00000
|
|
186 4S -1.65102 0.00000 2.12911 -1.30368 0.00000
|
|
187 5S 0.13084 0.00000 0.04059 0.00446 0.00000
|
|
188 6PX 0.04797 0.00000 0.00748 -0.04335 0.00000
|
|
189 6PY -0.03092 0.00000 -0.02920 0.01984 0.00000
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|
190 6PZ 0.00000 -0.00132 0.00000 0.00000 -0.01549
|
|
191 7PX -0.44279 0.00000 -0.34208 0.38447 0.00000
|
|
192 7PY -0.07145 0.00000 0.18395 -0.08608 0.00000
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|
193 7PZ 0.00000 0.16866 0.00000 0.00000 0.19586
|
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194 8PX 1.16808 0.00000 3.08692 -2.74999 0.00000
|
|
195 8PY 2.54289 0.00000 -1.74872 -1.03794 0.00000
|
|
196 8PZ 0.00000 -2.04231 0.00000 0.00000 -2.03772
|
|
197 9PX -0.03833 0.00000 1.35563 -1.09205 0.00000
|
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198 9PY 1.34547 0.00000 -0.86935 0.12182 0.00000
|
|
199 9PZ 0.00000 -0.56821 0.00000 0.00000 -0.68347
|
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200 10D 0 -0.01309 0.00000 0.04481 -0.07711 0.00000
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201 10D+1 0.00000 0.03290 0.00000 0.00000 -0.00919
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202 10D-1 0.00000 -0.02125 0.00000 0.00000 -0.00249
|
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203 10D+2 -0.05480 0.00000 0.02275 0.03495 0.00000
|
|
204 10D-2 -0.07751 0.00000 0.03433 -0.02225 0.00000
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|
205 11D 0 0.09498 0.00000 -0.41029 0.28607 0.00000
|
|
206 11D+1 0.00000 -0.66436 0.00000 0.00000 -0.64974
|
|
207 11D-1 0.00000 0.42874 0.00000 0.00000 0.42412
|
|
208 11D+2 0.88733 0.00000 0.25496 -1.11359 0.00000
|
|
209 11D-2 0.57246 0.00000 -0.40067 -0.09005 0.00000
|
|
210 12D 0 0.20282 0.00000 -0.66478 0.52171 0.00000
|
|
211 12D+1 0.00000 -0.99255 0.00000 0.00000 -1.09527
|
|
212 12D-1 0.00000 0.64353 0.00000 0.00000 0.68968
|
|
213 12D+2 1.67062 0.00000 0.44444 -1.43993 0.00000
|
|
214 12D-2 0.58345 0.00000 -0.78471 0.04162 0.00000
|
|
215 13F 0 0.00000 -0.06921 0.00000 0.00000 -0.23904
|
|
216 13F+1 0.08985 0.00000 0.05676 -0.18003 0.00000
|
|
217 13F-1 -0.00484 0.00000 0.00412 -0.00016 0.00000
|
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218 13F+2 0.00000 0.04603 0.00000 0.00000 0.04135
|
|
219 13F-2 0.00000 -0.03327 0.00000 0.00000 -0.25765
|
|
220 13F+3 -0.08495 0.00000 0.14715 0.16869 0.00000
|
|
221 13F-3 -0.00817 0.00000 0.01379 -0.14364 0.00000
|
|
222 14F 0 0.00000 0.44321 0.00000 0.00000 0.58917
|
|
223 14F+1 -0.11879 0.00000 -0.31813 0.44662 0.00000
|
|
224 14F-1 -0.24709 0.00000 0.16201 0.02020 0.00000
|
|
225 14F+2 0.00000 -0.24691 0.00000 0.00000 -0.29189
|
|
226 14F-2 0.00000 0.47149 0.00000 0.00000 0.67772
|
|
227 14F+3 0.88526 0.00000 -0.01479 -0.89087 0.00000
|
|
228 14F-3 -0.23144 0.00000 -0.14901 0.40849 0.00000
|
|
229 15G 0 -0.02540 0.00000 0.04014 -0.01907 0.00000
|
|
230 15G+1 0.00000 0.00065 0.00000 0.00000 -0.05281
|
|
231 15G-1 0.00000 -0.06291 0.00000 0.00000 0.02721
|
|
232 15G+2 0.00474 0.00000 0.01186 -0.00178 0.00000
|
|
233 15G-2 -0.02354 0.00000 0.07814 -0.00854 0.00000
|
|
234 15G+3 0.00000 0.01060 0.00000 0.00000 -0.06290
|
|
235 15G-3 0.00000 0.10380 0.00000 0.00000 -0.01455
|
|
236 15G+4 0.10394 0.00000 0.10434 -0.07618 0.00000
|
|
237 15G-4 -0.08759 0.00000 -0.07935 0.05645 0.00000
|
|
171 172 173 174 175
|
|
V V V V V
|
|
Eigenvalues -- 12.31618 12.66358 12.66498 12.71926 12.72021
|
|
1 1 C 1S -0.02384 -0.00380 0.00000 0.00424 0.00000
|
|
2 2S 0.20159 -0.01248 0.00000 0.00432 0.00000
|
|
3 3S 1.39455 -0.17078 0.00000 0.10146 0.00000
|
|
4 4S -3.55206 0.82543 0.00000 -0.58775 0.00000
|
|
5 5S -2.16700 0.18013 0.00000 0.08320 0.00000
|
|
6 6S -0.73765 0.14182 0.00000 -0.07737 0.00000
|
|
7 7PX -0.40283 0.02559 0.00000 -0.00246 0.00000
|
|
8 7PY 0.22388 0.04024 0.00000 -0.03506 0.00000
|
|
9 7PZ 0.00000 0.00000 0.01566 0.00000 0.02762
|
|
10 8PX 0.52932 0.05227 0.00000 -0.09896 0.00000
|
|
11 8PY -0.43139 -0.33352 0.00000 0.23179 0.00000
|
|
12 8PZ 0.00000 0.00000 -0.05182 0.00000 -0.03639
|
|
13 9PX 6.19146 -1.37939 0.00000 1.06925 0.00000
|
|
14 9PY -3.27027 1.56494 0.00000 -0.92805 0.00000
|
|
15 9PZ 0.00000 0.00000 0.17406 0.00000 -0.25251
|
|
16 10PX 2.29099 -0.43360 0.00000 0.27451 0.00000
|
|
17 10PY -2.16794 0.36051 0.00000 -0.06162 0.00000
|
|
18 10PZ 0.00000 0.00000 0.17677 0.00000 -0.16238
|
|
19 11PX 0.24797 -0.01982 0.00000 -0.00220 0.00000
|
|
20 11PY -0.10848 0.00715 0.00000 0.01228 0.00000
|
|
21 11PZ 0.00000 0.00000 -0.00355 0.00000 0.00406
|
|
22 12D 0 -1.10610 0.04649 0.00000 -0.00667 0.00000
|
|
23 12D+1 0.00000 0.00000 -0.01702 0.00000 0.05631
|
|
24 12D-1 0.00000 0.00000 -0.07363 0.00000 -0.18517
|
|
25 12D+2 0.60889 -0.05327 0.00000 0.03526 0.00000
|
|
26 12D-2 0.03488 0.08151 0.00000 -0.07778 0.00000
|
|
27 13D 0 1.48168 -0.13870 0.00000 0.07836 0.00000
|
|
28 13D+1 0.00000 0.00000 0.03035 0.00000 -0.08539
|
|
29 13D-1 0.00000 0.00000 0.09848 0.00000 0.24906
|
|
30 13D+2 -0.75571 -0.00014 0.00000 0.02786 0.00000
|
|
31 13D-2 0.41724 -0.19796 0.00000 0.19068 0.00000
|
|
32 14D 0 -0.17495 0.08613 0.00000 -0.09982 0.00000
|
|
33 14D+1 0.00000 0.00000 -0.07836 0.00000 0.11048
|
|
34 14D-1 0.00000 0.00000 -0.24191 0.00000 0.31014
|
|
35 14D+2 -1.42403 0.65170 0.00000 -0.54073 0.00000
|
|
36 14D-2 -1.47791 0.23760 0.00000 -0.54392 0.00000
|
|
37 15D 0 0.19994 -0.00876 0.00000 0.00573 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00067 0.00000 -0.00415
|
|
39 15D-1 0.00000 0.00000 -0.12891 0.00000 0.18142
|
|
40 15D+2 -0.68386 0.04983 0.00000 0.01847 0.00000
|
|
41 15D-2 -0.16245 0.10394 0.00000 -0.18511 0.00000
|
|
42 16F 0 0.00000 0.00000 -0.01304 0.00000 0.05576
|
|
43 16F+1 0.10458 -0.02347 0.00000 0.03012 0.00000
|
|
44 16F-1 0.06052 0.09025 0.00000 -0.09582 0.00000
|
|
45 16F+2 0.00000 0.00000 -0.00916 0.00000 0.03039
|
|
46 16F-2 0.00000 0.00000 -0.02159 0.00000 0.08326
|
|
47 16F+3 0.02180 -0.05811 0.00000 0.05613 0.00000
|
|
48 16F-3 0.01213 0.08804 0.00000 -0.10233 0.00000
|
|
49 17F 0 0.00000 0.00000 0.01494 0.00000 -0.00295
|
|
50 17F+1 -0.73417 0.14715 0.00000 -0.13036 0.00000
|
|
51 17F-1 0.17923 -0.25720 0.00000 0.21505 0.00000
|
|
52 17F+2 0.00000 0.00000 -0.00093 0.00000 0.10317
|
|
53 17F-2 0.00000 0.00000 0.06857 0.00000 -0.21469
|
|
54 17F+3 -1.16384 0.32506 0.00000 -0.29720 0.00000
|
|
55 17F-3 -0.41753 -0.13137 0.00000 0.17711 0.00000
|
|
56 18F 0 0.00000 0.00000 -0.10956 0.00000 0.10216
|
|
57 18F+1 -0.24824 0.11106 0.00000 -0.10438 0.00000
|
|
58 18F-1 0.20836 -0.03713 0.00000 -0.03498 0.00000
|
|
59 18F+2 0.00000 0.00000 -0.11285 0.00000 0.10919
|
|
60 18F-2 0.00000 0.00000 0.10037 0.00000 -0.20038
|
|
61 18F+3 -0.53322 0.26184 0.00000 -0.28485 0.00000
|
|
62 18F-3 0.05740 -0.10070 0.00000 0.11960 0.00000
|
|
63 19G 0 0.00286 -0.00610 0.00000 0.03391 0.00000
|
|
64 19G+1 0.00000 0.00000 -0.03685 0.00000 0.06704
|
|
65 19G-1 0.00000 0.00000 0.02689 0.00000 -0.05820
|
|
66 19G+2 -0.02794 0.06145 0.00000 -0.04587 0.00000
|
|
67 19G-2 0.17169 0.00650 0.00000 -0.04379 0.00000
|
|
68 19G+3 0.00000 0.00000 0.01075 0.00000 -0.00566
|
|
69 19G-3 0.00000 0.00000 0.03999 0.00000 -0.12254
|
|
70 19G+4 0.11945 -0.00963 0.00000 -0.00436 0.00000
|
|
71 19G-4 0.42721 -0.06468 0.00000 0.04407 0.00000
|
|
72 20G 0 0.00382 -0.04813 0.00000 0.01033 0.00000
|
|
73 20G+1 0.00000 0.00000 0.05289 0.00000 -0.11654
|
|
74 20G-1 0.00000 0.00000 -0.02871 0.00000 -0.00550
|
|
75 20G+2 0.12305 -0.15562 0.00000 0.14994 0.00000
|
|
76 20G-2 0.18624 -0.07096 0.00000 0.16901 0.00000
|
|
77 20G+3 0.00000 0.00000 0.06335 0.00000 -0.19248
|
|
78 20G-3 0.00000 0.00000 -0.04358 0.00000 0.13985
|
|
79 20G+4 -0.14058 -0.16600 0.00000 0.18776 0.00000
|
|
80 20G-4 0.68409 -0.16359 0.00000 0.21984 0.00000
|
|
81 21H 0 0.00000 0.00000 -0.01679 0.00000 0.02268
|
|
82 21H+1 0.01470 0.03312 0.00000 0.04140 0.00000
|
|
83 21H-1 0.04401 0.00157 0.00000 -0.06349 0.00000
|
|
84 21H+2 0.00000 0.00000 0.06865 0.00000 0.03790
|
|
85 21H-2 0.00000 0.00000 -0.01344 0.00000 0.08771
|
|
86 21H+3 0.09605 -0.08589 0.00000 0.06319 0.00000
|
|
87 21H-3 -0.02327 -0.01119 0.00000 -0.11992 0.00000
|
|
88 21H+4 0.00000 0.00000 -0.00345 0.00000 0.08794
|
|
89 21H-4 0.00000 0.00000 -0.08106 0.00000 0.05903
|
|
90 21H+5 0.37937 -0.09746 0.00000 0.07406 0.00000
|
|
91 21H-5 -0.00674 0.05783 0.00000 -0.10529 0.00000
|
|
92 2 O 1S 0.00416 0.00182 0.00000 0.00517 0.00000
|
|
93 2S -0.06333 -0.06145 0.00000 0.00844 0.00000
|
|
94 3S -0.27448 -0.29486 0.00000 0.13390 0.00000
|
|
95 4S 0.74865 0.62947 0.00000 -0.60403 0.00000
|
|
96 5S -2.34387 0.63247 0.00000 -0.24494 0.00000
|
|
97 6S -1.89063 0.22850 0.00000 -0.04106 0.00000
|
|
98 7PX 0.11035 -0.01694 0.00000 0.03877 0.00000
|
|
99 7PY 0.02862 0.02789 0.00000 -0.08079 0.00000
|
|
100 7PZ 0.00000 0.00000 -0.01691 0.00000 -0.04956
|
|
101 8PX 0.24061 -0.05556 0.00000 0.04437 0.00000
|
|
102 8PY 0.06806 -0.00964 0.00000 -0.02047 0.00000
|
|
103 8PZ 0.00000 0.00000 0.01252 0.00000 0.02170
|
|
104 9PX -1.35463 0.34525 0.00000 -0.40094 0.00000
|
|
105 9PY -0.42680 0.50011 0.00000 -0.33849 0.00000
|
|
106 9PZ 0.00000 0.00000 0.02991 0.00000 -0.06414
|
|
107 10PX -2.41631 0.57294 0.00000 -0.64958 0.00000
|
|
108 10PY -1.48222 0.12132 0.00000 0.02189 0.00000
|
|
109 10PZ 0.00000 0.00000 -0.37287 0.00000 0.58319
|
|
110 11PX -0.19966 0.03789 0.00000 -0.02871 0.00000
|
|
111 11PY -0.20903 0.04617 0.00000 -0.04370 0.00000
|
|
112 11PZ 0.00000 0.00000 -0.04982 0.00000 0.03826
|
|
113 12D 0 0.00130 0.00477 0.00000 -0.00668 0.00000
|
|
114 12D+1 0.00000 0.00000 0.00091 0.00000 0.00077
|
|
115 12D-1 0.00000 0.00000 -0.00079 0.00000 0.00375
|
|
116 12D+2 0.00652 0.00618 0.00000 -0.01411 0.00000
|
|
117 12D-2 -0.03135 0.00507 0.00000 -0.00387 0.00000
|
|
118 13D 0 -0.02722 -0.03452 0.00000 0.06796 0.00000
|
|
119 13D+1 0.00000 0.00000 -0.02523 0.00000 0.06836
|
|
120 13D-1 0.00000 0.00000 -0.00537 0.00000 -0.13419
|
|
121 13D+2 -0.02647 -0.04961 0.00000 0.08287 0.00000
|
|
122 13D-2 0.33375 -0.03470 0.00000 0.06094 0.00000
|
|
123 14D 0 0.13885 -0.00851 0.00000 -0.04002 0.00000
|
|
124 14D+1 0.00000 0.00000 0.08196 0.00000 -0.19165
|
|
125 14D-1 0.00000 0.00000 -0.01110 0.00000 0.22962
|
|
126 14D+2 0.14915 -0.05605 0.00000 -0.00016 0.00000
|
|
127 14D-2 -1.86470 0.38201 0.00000 -0.45548 0.00000
|
|
128 15D 0 0.19890 0.01797 0.00000 -0.04120 0.00000
|
|
129 15D+1 0.00000 0.00000 0.06855 0.00000 -0.15149
|
|
130 15D-1 0.00000 0.00000 -0.22410 0.00000 0.32060
|
|
131 15D+2 0.26431 -0.00597 0.00000 0.03844 0.00000
|
|
132 15D-2 -1.39740 0.27983 0.00000 -0.28666 0.00000
|
|
133 16F 0 0.00000 0.00000 -0.00314 0.00000 -0.00661
|
|
134 16F+1 -0.00830 0.00222 0.00000 0.00014 0.00000
|
|
135 16F-1 -0.00999 -0.00169 0.00000 0.00090 0.00000
|
|
136 16F+2 0.00000 0.00000 -0.00497 0.00000 -0.00547
|
|
137 16F-2 0.00000 0.00000 0.00035 0.00000 -0.00392
|
|
138 16F+3 -0.03624 0.01016 0.00000 -0.00595 0.00000
|
|
139 16F-3 0.00019 -0.00198 0.00000 0.00231 0.00000
|
|
140 17F 0 0.00000 0.00000 0.00165 0.00000 -0.02700
|
|
141 17F+1 0.14993 -0.03285 0.00000 0.03375 0.00000
|
|
142 17F-1 -0.01065 0.02024 0.00000 0.01057 0.00000
|
|
143 17F+2 0.00000 0.00000 -0.00205 0.00000 -0.02999
|
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144 17F-2 0.00000 0.00000 0.03239 0.00000 -0.04769
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145 17F+3 0.57934 -0.12373 0.00000 0.12623 0.00000
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146 17F-3 0.04510 -0.00084 0.00000 -0.00080 0.00000
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147 18F 0 0.00000 0.00000 0.04454 0.00000 -0.15484
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148 18F+1 0.21051 -0.04014 0.00000 0.06068 0.00000
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149 18F-1 0.07059 0.02893 0.00000 -0.04696 0.00000
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150 18F+2 0.00000 0.00000 0.05141 0.00000 -0.14891
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151 18F-2 0.00000 0.00000 0.08707 0.00000 -0.21424
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152 18F+3 0.86722 -0.11745 0.00000 0.10883 0.00000
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153 18F-3 -0.04972 0.01454 0.00000 0.03485 0.00000
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154 19G 0 -0.00039 0.00816 0.00000 -0.00144 0.00000
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155 19G+1 0.00000 0.00000 0.00249 0.00000 0.00070
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156 19G-1 0.00000 0.00000 -0.00359 0.00000 0.00996
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157 19G+2 0.00104 0.00898 0.00000 -0.00492 0.00000
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158 19G-2 -0.01712 0.00263 0.00000 0.00100 0.00000
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159 19G+3 0.00000 0.00000 0.00388 0.00000 -0.00080
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160 19G-3 0.00000 0.00000 -0.00189 0.00000 0.01204
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161 19G+4 0.01647 0.00420 0.00000 -0.00706 0.00000
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162 19G-4 -0.05030 0.00716 0.00000 -0.00697 0.00000
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163 20G 0 0.03207 -0.01435 0.00000 0.00837 0.00000
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164 20G+1 0.00000 0.00000 -0.01545 0.00000 0.05045
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165 20G-1 0.00000 0.00000 0.01051 0.00000 -0.10818
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166 20G+2 0.01820 -0.02018 0.00000 -0.00914 0.00000
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167 20G-2 0.14043 -0.02324 0.00000 0.04395 0.00000
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168 20G+3 0.00000 0.00000 -0.05315 0.00000 0.11092
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169 20G-3 0.00000 0.00000 0.00294 0.00000 -0.04634
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170 20G+4 -0.01278 -0.00539 0.00000 -0.02318 0.00000
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171 20G-4 0.40147 -0.03434 0.00000 0.01134 0.00000
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172 21H 0 0.00000 0.00000 0.00282 0.00000 -0.03450
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173 21H+1 0.00087 0.00488 0.00000 0.01038 0.00000
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174 21H-1 -0.06274 0.01491 0.00000 -0.01126 0.00000
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175 21H+2 0.00000 0.00000 0.01192 0.00000 -0.03621
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176 21H-2 0.00000 0.00000 -0.00490 0.00000 -0.03004
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177 21H+3 0.01186 -0.00136 0.00000 0.01698 0.00000
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178 21H-3 -0.00048 0.02135 0.00000 0.02073 0.00000
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179 21H+4 0.00000 0.00000 0.00277 0.00000 0.00570
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180 21H-4 0.00000 0.00000 0.02026 0.00000 -0.01168
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181 21H+5 0.04479 0.01536 0.00000 -0.03866 0.00000
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182 21H-5 0.08640 -0.00517 0.00000 0.00490 0.00000
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183 3 H 1S 0.16824 -0.06613 0.00000 0.05381 0.00000
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184 2S -1.51773 0.30315 0.00000 -0.19374 0.00000
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185 3S 5.85031 -1.38762 0.00000 0.68418 0.00000
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186 4S 4.05374 -0.62544 0.00000 0.22498 0.00000
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187 5S 0.13821 -0.03933 0.00000 0.02388 0.00000
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188 6PX 0.02983 -0.00020 0.00000 0.00189 0.00000
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189 6PY -0.03645 0.00023 0.00000 0.00320 0.00000
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190 6PZ 0.00000 0.00000 -0.00027 0.00000 -0.00176
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191 7PX -0.45744 0.10032 0.00000 -0.06980 0.00000
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192 7PY 0.35207 -0.04194 0.00000 0.02010 0.00000
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193 7PZ 0.00000 0.00000 -0.00597 0.00000 0.02519
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194 8PX 3.00394 -0.77884 0.00000 0.40634 0.00000
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195 8PY -2.63949 0.43220 0.00000 -0.27112 0.00000
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196 8PZ 0.00000 0.00000 0.02744 0.00000 -0.14629
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197 9PX 1.92189 -0.42399 0.00000 0.20952 0.00000
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198 9PY -1.74050 0.27310 0.00000 -0.16573 0.00000
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199 9PZ 0.00000 0.00000 0.02156 0.00000 -0.07837
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200 10D 0 0.12860 -0.05527 0.00000 0.07349 0.00000
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201 10D+1 0.00000 0.00000 -0.01563 0.00000 0.02807
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202 10D-1 0.00000 0.00000 -0.03757 0.00000 0.10276
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203 10D+2 0.01451 -0.04735 0.00000 0.06767 0.00000
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204 10D-2 0.09915 0.01795 0.00000 -0.01838 0.00000
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205 11D 0 -0.46415 0.08988 0.00000 -0.06922 0.00000
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206 11D+1 0.00000 0.00000 0.01170 0.00000 -0.03616
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207 11D-1 0.00000 0.00000 0.01695 0.00000 -0.02548
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208 11D+2 0.08556 -0.02562 0.00000 -0.03229 0.00000
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209 11D-2 -0.73099 0.09023 0.00000 -0.06089 0.00000
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210 12D 0 -0.87305 0.18754 0.00000 -0.10859 0.00000
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211 12D+1 0.00000 0.00000 0.01033 0.00000 -0.07484
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212 12D-1 0.00000 0.00000 -0.01519 0.00000 0.07466
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213 12D+2 0.16109 -0.14842 0.00000 0.06051 0.00000
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214 12D-2 -1.49880 0.27681 0.00000 -0.18932 0.00000
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215 13F 0 0.00000 0.00000 -0.60538 0.00000 0.68147
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216 13F+1 0.29155 0.39287 0.00000 -0.38248 0.00000
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217 13F-1 -0.15397 0.72112 0.00000 -0.69072 0.00000
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218 13F+2 0.00000 0.00000 -0.22082 0.00000 0.31329
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219 13F-2 0.00000 0.00000 0.41186 0.00000 -0.49013
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220 13F+3 0.27539 0.19753 0.00000 -0.18022 0.00000
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221 13F-3 0.14767 -0.03485 0.00000 0.02431 0.00000
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222 14F 0 0.00000 0.00000 0.28754 0.00000 -0.30659
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223 14F+1 -0.45116 -0.13147 0.00000 0.15989 0.00000
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224 14F-1 0.34044 -0.38086 0.00000 0.36459 0.00000
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225 14F+2 0.00000 0.00000 0.10532 0.00000 -0.14677
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226 14F-2 0.00000 0.00000 -0.20484 0.00000 0.29475
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227 14F+3 -0.41293 -0.09785 0.00000 0.07382 0.00000
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228 14F-3 -0.51912 0.10746 0.00000 -0.07521 0.00000
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229 15G 0 0.01257 0.50585 0.00000 0.53526 0.00000
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230 15G+1 0.00000 0.00000 0.34915 0.00000 0.36045
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231 15G-1 0.00000 0.00000 0.62744 0.00000 0.45862
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232 15G+2 0.03325 0.25621 0.00000 0.13665 0.00000
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233 15G-2 0.01457 -0.40041 0.00000 -0.45133 0.00000
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234 15G+3 0.00000 0.00000 0.27235 0.00000 0.23342
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235 15G-3 0.00000 0.00000 0.00118 0.00000 -0.09663
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236 15G+4 0.05785 -0.04236 0.00000 -0.06968 0.00000
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237 15G-4 -0.13777 -0.04716 0.00000 -0.08217 0.00000
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|
176 177 178 179 180
|
|
V V V V V
|
|
Eigenvalues -- 13.00298 13.21142 13.29176 13.31891 13.43697
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1 1 C 1S -0.06876 0.00000 0.00195 0.00366 0.00000
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2 2S 0.03670 0.00000 0.00535 -0.02270 0.00000
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3 3S -0.79986 0.00000 0.01665 -0.48262 0.00000
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4 4S 8.25264 0.00000 0.02280 2.59911 0.00000
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5 5S -0.14831 0.00000 -0.27178 -1.03510 0.00000
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6 6S 0.96531 0.00000 -0.21125 0.58774 0.00000
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7 7PX 0.05015 0.00000 -0.04314 0.06631 0.00000
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8 7PY 0.94976 0.00000 0.04481 -0.01945 0.00000
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9 7PZ 0.00000 0.06341 0.00000 0.00000 -0.08896
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10 8PX 0.30066 0.00000 0.03517 -0.71072 0.00000
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11 8PY -5.58700 0.00000 -0.08808 0.15092 0.00000
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12 8PZ 0.00000 0.08697 0.00000 0.00000 -0.26469
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13 9PX -5.53314 0.00000 0.56548 0.22706 0.00000
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14 9PY 12.57832 0.00000 -0.57847 1.68239 0.00000
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15 9PZ 0.00000 -1.24946 0.00000 0.00000 2.56445
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16 10PX -2.35109 0.00000 -0.14256 0.23803 0.00000
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17 10PY 5.05812 0.00000 0.35907 0.39254 0.00000
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18 10PZ 0.00000 -0.12904 0.00000 0.00000 0.55942
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19 11PX -0.24566 0.00000 0.01546 -0.18311 0.00000
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20 11PY 0.00046 0.00000 -0.02258 0.11241 0.00000
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21 11PZ 0.00000 0.01494 0.00000 0.00000 -0.01305
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22 12D 0 0.02239 0.00000 -0.09120 0.22566 0.00000
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23 12D+1 0.00000 0.06287 0.00000 0.00000 0.07457
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24 12D-1 0.00000 -0.43210 0.00000 0.00000 0.83103
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25 12D+2 -0.08028 0.00000 0.02758 -0.27830 0.00000
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26 12D-2 0.00764 0.00000 0.10860 1.00047 0.00000
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27 13D 0 -0.83491 0.00000 0.12957 -0.52170 0.00000
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28 13D+1 0.00000 -0.06564 0.00000 0.00000 -0.06308
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29 13D-1 0.00000 0.53782 0.00000 0.00000 -1.06130
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30 13D+2 -1.11806 0.00000 -0.07986 0.39759 0.00000
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31 13D-2 -0.08789 0.00000 -0.09899 -1.64941 0.00000
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32 14D 0 1.75096 0.00000 -0.25915 0.58857 0.00000
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33 14D+1 0.00000 -0.03929 0.00000 0.00000 -0.11938
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34 14D-1 0.00000 1.33535 0.00000 0.00000 -1.62180
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35 14D+2 6.93834 0.00000 -0.06225 1.28073 0.00000
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36 14D-2 -3.02190 0.00000 0.04726 -1.05663 0.00000
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37 15D 0 0.34016 0.00000 0.06240 0.04057 0.00000
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38 15D+1 0.00000 0.00173 0.00000 0.00000 0.00661
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39 15D-1 0.00000 0.07917 0.00000 0.00000 -0.37745
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40 15D+2 1.72659 0.00000 0.18324 -0.00035 0.00000
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41 15D-2 -0.55254 0.00000 0.04337 -0.27894 0.00000
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42 16F 0 0.00000 -0.04621 0.00000 0.00000 0.12420
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43 16F+1 -0.08860 0.00000 0.00170 0.00104 0.00000
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44 16F-1 0.84461 0.00000 0.03605 0.09549 0.00000
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45 16F+2 0.00000 -0.11077 0.00000 0.00000 0.23948
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46 16F-2 0.00000 0.00288 0.00000 0.00000 -0.08631
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47 16F+3 -0.04011 0.00000 0.05109 0.12310 0.00000
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48 16F-3 0.80621 0.00000 0.01797 -0.00785 0.00000
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49 17F 0 0.00000 0.46988 0.00000 0.00000 -0.96503
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50 17F+1 0.53851 0.00000 -0.04299 -0.13313 0.00000
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51 17F-1 -2.35371 0.00000 -0.02179 -0.22726 0.00000
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52 17F+2 0.00000 0.66397 0.00000 0.00000 -1.35696
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53 17F-2 0.00000 0.03607 0.00000 0.00000 0.06509
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54 17F+3 0.48597 0.00000 -0.26778 -1.35070 0.00000
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55 17F-3 -1.62729 0.00000 -0.08736 0.11955 0.00000
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56 18F 0 0.00000 0.10962 0.00000 0.00000 -0.35684
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57 18F+1 0.31311 0.00000 0.10315 -0.18265 0.00000
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58 18F-1 -1.45853 0.00000 -0.08936 0.00271 0.00000
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59 18F+2 0.00000 -0.02366 0.00000 0.00000 -0.59709
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60 18F-2 0.00000 0.01001 0.00000 0.00000 -0.12729
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61 18F+3 -0.07796 0.00000 -0.00995 -0.19236 0.00000
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62 18F-3 -1.28226 0.00000 -0.20917 0.02417 0.00000
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63 19G 0 -0.08674 0.00000 -0.08716 0.01959 0.00000
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64 19G+1 0.00000 0.03098 0.00000 0.00000 0.06088
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65 19G-1 0.00000 -0.14276 0.00000 0.00000 0.37301
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66 19G+2 -0.13402 0.00000 0.05573 -0.06614 0.00000
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67 19G-2 0.00727 0.00000 -0.02179 0.13555 0.00000
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68 19G+3 0.00000 -0.16186 0.00000 0.00000 -0.07527
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69 19G-3 0.00000 -0.21177 0.00000 0.00000 0.35599
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70 19G+4 -0.28017 0.00000 -0.01571 0.16666 0.00000
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71 19G-4 -0.11060 0.00000 0.00136 0.43858 0.00000
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72 20G 0 -0.39782 0.00000 0.16926 -0.15181 0.00000
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73 20G+1 0.00000 0.07521 0.00000 0.00000 0.01679
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74 20G-1 0.00000 -0.36370 0.00000 0.00000 0.33341
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75 20G+2 -0.87508 0.00000 0.09713 -0.10359 0.00000
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76 20G-2 0.23322 0.00000 0.18378 0.02935 0.00000
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77 20G+3 0.00000 0.27060 0.00000 0.00000 0.43795
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78 20G-3 0.00000 -0.26934 0.00000 0.00000 0.46670
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79 20G+4 -1.29520 0.00000 -0.01571 -0.06591 0.00000
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80 20G-4 0.05140 0.00000 0.13218 -0.19559 0.00000
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81 21H 0 0.00000 -0.01815 0.00000 0.00000 0.16431
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82 21H+1 -0.02779 0.00000 0.10573 0.01898 0.00000
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83 21H-1 0.27233 0.00000 0.02999 0.07006 0.00000
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84 21H+2 0.00000 -0.23071 0.00000 0.00000 0.25705
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85 21H-2 0.00000 -0.00375 0.00000 0.00000 -0.06803
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86 21H+3 -0.00831 0.00000 -0.14763 0.06558 0.00000
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87 21H-3 0.23448 0.00000 0.05938 0.03523 0.00000
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88 21H+4 0.00000 0.05122 0.00000 0.00000 0.14879
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89 21H-4 0.00000 -0.03879 0.00000 0.00000 -0.23199
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90 21H+5 0.06544 0.00000 0.12773 0.08946 0.00000
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91 21H-5 0.27431 0.00000 0.16818 0.21962 0.00000
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92 2 O 1S 0.02107 0.00000 -0.00838 -0.00557 0.00000
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93 2S -0.76829 0.00000 0.05845 0.03238 0.00000
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94 3S -3.68673 0.00000 0.18018 0.07271 0.00000
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95 4S 7.63019 0.00000 -0.05966 -0.00246 0.00000
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96 5S 7.55444 0.00000 -0.02085 1.39060 0.00000
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97 6S -0.30210 0.00000 0.12263 0.67932 0.00000
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98 7PX 0.00481 0.00000 0.03304 0.16484 0.00000
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99 7PY 0.39270 0.00000 0.07013 0.01736 0.00000
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100 7PZ 0.00000 -0.15213 0.00000 0.00000 0.21430
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101 8PX -0.00551 0.00000 0.01772 0.04176 0.00000
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102 8PY -0.35368 0.00000 0.01492 0.00876 0.00000
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103 8PZ 0.00000 -0.04913 0.00000 0.00000 0.12671
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104 9PX -0.11571 0.00000 -0.26936 -0.46865 0.00000
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105 9PY 6.29982 0.00000 -0.11126 0.49455 0.00000
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106 9PZ 0.00000 0.78332 0.00000 0.00000 -1.33770
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107 10PX -0.05290 0.00000 0.01913 -1.50612 0.00000
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108 10PY -2.85682 0.00000 -0.23587 0.81968 0.00000
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109 10PZ 0.00000 0.95692 0.00000 0.00000 -2.07308
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110 11PX 0.11772 0.00000 0.03616 0.00185 0.00000
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111 11PY -0.16986 0.00000 0.01324 0.05992 0.00000
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112 11PZ 0.00000 -0.03811 0.00000 0.00000 -0.05128
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113 12D 0 0.03434 0.00000 0.00673 0.00630 0.00000
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114 12D+1 0.00000 -0.00345 0.00000 0.00000 0.00336
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115 12D-1 0.00000 0.01826 0.00000 0.00000 -0.04158
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116 12D+2 0.06541 0.00000 0.00949 0.00588 0.00000
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117 12D-2 0.00396 0.00000 -0.00265 -0.02867 0.00000
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118 13D 0 -0.52906 0.00000 -0.06357 -0.00519 0.00000
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119 13D+1 0.00000 -0.04289 0.00000 0.00000 -0.06537
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120 13D-1 0.00000 -0.23584 0.00000 0.00000 0.33263
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121 13D+2 -0.91433 0.00000 -0.04959 -0.06229 0.00000
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122 13D-2 -0.02483 0.00000 0.02926 0.34701 0.00000
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123 14D 0 0.03108 0.00000 0.15472 -0.10325 0.00000
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124 14D+1 0.00000 0.13376 0.00000 0.00000 0.26772
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125 14D-1 0.00000 1.15923 0.00000 0.00000 -1.92787
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126 14D+2 0.08274 0.00000 0.05386 -0.08672 0.00000
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127 14D-2 0.01386 0.00000 -0.27211 -1.27610 0.00000
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128 15D 0 1.28772 0.00000 0.12018 -0.16787 0.00000
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129 15D+1 0.00000 0.04879 0.00000 0.00000 -0.01577
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130 15D-1 0.00000 0.52797 0.00000 0.00000 -1.09242
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131 15D+2 2.08531 0.00000 0.06451 -0.10706 0.00000
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132 15D-2 0.05013 0.00000 0.02580 -0.86674 0.00000
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133 16F 0 0.00000 -0.00061 0.00000 0.00000 -0.00856
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134 16F+1 0.00018 0.00000 -0.00335 0.00062 0.00000
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135 16F-1 0.02193 0.00000 0.00579 -0.00309 0.00000
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136 16F+2 0.00000 0.00254 0.00000 0.00000 -0.00876
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137 16F-2 0.00000 0.00272 0.00000 0.00000 0.01306
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138 16F+3 -0.00520 0.00000 0.00054 0.00839 0.00000
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139 16F-3 0.03160 0.00000 0.00105 0.00572 0.00000
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140 17F 0 0.00000 -0.22638 0.00000 0.00000 0.42737
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141 17F+1 -0.00358 0.00000 0.00867 0.10740 0.00000
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142 17F-1 -0.03327 0.00000 0.02881 -0.01476 0.00000
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143 17F+2 0.00000 -0.28267 0.00000 0.00000 0.53598
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144 17F-2 0.00000 0.02028 0.00000 0.00000 0.14831
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145 17F+3 -0.04339 0.00000 0.09769 0.45913 0.00000
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146 17F-3 0.04027 0.00000 -0.03416 -0.04168 0.00000
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147 18F 0 0.00000 -0.33063 0.00000 0.00000 0.45973
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148 18F+1 -0.04191 0.00000 0.02500 0.23453 0.00000
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149 18F-1 0.96597 0.00000 0.09951 -0.06396 0.00000
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150 18F+2 0.00000 -0.36746 0.00000 0.00000 0.67541
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151 18F-2 0.00000 0.11697 0.00000 0.00000 0.10688
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152 18F+3 -0.09762 0.00000 0.05388 0.70712 0.00000
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153 18F-3 1.13431 0.00000 -0.02618 0.09287 0.00000
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154 19G 0 0.02823 0.00000 0.00288 0.00431 0.00000
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155 19G+1 0.00000 -0.00572 0.00000 0.00000 0.00907
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156 19G-1 0.00000 0.03176 0.00000 0.00000 -0.07609
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157 19G+2 0.04661 0.00000 0.00086 0.00238 0.00000
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158 19G-2 0.00018 0.00000 0.00894 -0.02313 0.00000
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159 19G+3 0.00000 -0.01109 0.00000 0.00000 0.01626
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160 19G-3 0.00000 0.02671 0.00000 0.00000 -0.05238
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161 19G+4 0.07139 0.00000 -0.00711 -0.00488 0.00000
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162 19G-4 0.00173 0.00000 -0.00574 -0.07533 0.00000
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163 20G 0 -0.20311 0.00000 -0.02915 0.02893 0.00000
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164 20G+1 0.00000 -0.01947 0.00000 0.00000 -0.03246
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165 20G-1 0.00000 -0.23454 0.00000 0.00000 0.34503
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166 20G+2 -0.29843 0.00000 -0.02527 0.01303 0.00000
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167 20G-2 -0.04040 0.00000 0.00567 0.19864 0.00000
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168 20G+3 0.00000 -0.04772 0.00000 0.00000 -0.12865
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169 20G-3 0.00000 -0.14651 0.00000 0.00000 0.35551
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170 20G+4 -0.41309 0.00000 0.04410 -0.03191 0.00000
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171 20G-4 -0.08546 0.00000 0.05150 0.44658 0.00000
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172 21H 0 0.00000 -0.04941 0.00000 0.00000 0.01946
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173 21H+1 -0.00853 0.00000 -0.01490 0.02434 0.00000
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174 21H-1 0.08240 0.00000 -0.00057 -0.02744 0.00000
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175 21H+2 0.00000 -0.06487 0.00000 0.00000 0.05159
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176 21H-2 0.00000 -0.01832 0.00000 0.00000 -0.03808
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177 21H+3 -0.01979 0.00000 -0.08839 0.08095 0.00000
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178 21H-3 0.07665 0.00000 0.00710 0.04394 0.00000
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179 21H+4 0.00000 0.06021 0.00000 0.00000 0.11845
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180 21H-4 0.00000 -0.04748 0.00000 0.00000 0.08800
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181 21H+5 -0.00922 0.00000 0.02539 0.12406 0.00000
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182 21H-5 0.10970 0.00000 -0.03703 0.03006 0.00000
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183 3 H 1S -0.41379 0.00000 0.07886 -0.11669 0.00000
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184 2S 1.38810 0.00000 -0.30636 0.68482 0.00000
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185 3S -9.11211 0.00000 0.67782 -1.84919 0.00000
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186 4S -4.81009 0.00000 -0.01278 -1.19408 0.00000
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187 5S -0.20069 0.00000 0.08085 -0.24697 0.00000
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188 6PX 0.05912 0.00000 0.00024 0.04372 0.00000
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189 6PY -0.06697 0.00000 -0.01336 0.00465 0.00000
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190 6PZ 0.00000 0.00035 0.00000 0.00000 -0.01217
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191 7PX 0.23335 0.00000 -0.08333 0.21580 0.00000
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192 7PY -0.14347 0.00000 0.06471 -0.16839 0.00000
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193 7PZ 0.00000 0.00138 0.00000 0.00000 0.01013
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194 8PX -4.35683 0.00000 0.33453 -0.95642 0.00000
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195 8PY 2.51810 0.00000 -0.26057 1.50120 0.00000
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196 8PZ 0.00000 -0.08809 0.00000 0.00000 -0.26181
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197 9PX -2.42855 0.00000 0.16633 -0.88512 0.00000
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198 9PY 1.76473 0.00000 -0.03566 0.65362 0.00000
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199 9PZ 0.00000 -0.01342 0.00000 0.00000 -0.03855
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200 10D 0 0.07517 0.00000 -0.23961 -0.03718 0.00000
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201 10D+1 0.00000 0.13772 0.00000 0.00000 -0.05871
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202 10D-1 0.00000 0.22732 0.00000 0.00000 0.12313
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203 10D+2 -0.08137 0.00000 -0.10843 0.25624 0.00000
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204 10D-2 0.04921 0.00000 0.02915 -0.01357 0.00000
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205 11D 0 0.21496 0.00000 0.11554 0.16779 0.00000
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206 11D+1 0.00000 -0.09327 0.00000 0.00000 -0.00619
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207 11D-1 0.00000 -0.11008 0.00000 0.00000 -0.01844
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208 11D+2 -0.28395 0.00000 0.09688 0.00840 0.00000
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209 11D-2 0.35778 0.00000 -0.02345 0.34510 0.00000
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210 12D 0 0.94729 0.00000 0.09317 0.34906 0.00000
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211 12D+1 0.00000 -0.18099 0.00000 0.00000 -0.32902
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212 12D-1 0.00000 -0.13573 0.00000 0.00000 -0.24261
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213 12D+2 -0.72675 0.00000 0.10624 0.00818 0.00000
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214 12D-2 1.21328 0.00000 -0.26227 1.20828 0.00000
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215 13F 0 0.00000 -0.24290 0.00000 0.00000 0.13137
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216 13F+1 -0.10703 0.00000 -0.63536 0.01143 0.00000
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217 13F-1 -0.10313 0.00000 0.21732 -0.07115 0.00000
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218 13F+2 0.00000 0.77580 0.00000 0.00000 0.69354
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219 13F-2 0.00000 0.39884 0.00000 0.00000 0.34037
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220 13F+3 -0.00110 0.00000 0.00970 -0.10242 0.00000
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221 13F-3 -0.01778 0.00000 0.44399 -0.70289 0.00000
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222 14F 0 0.00000 0.20784 0.00000 0.00000 -0.08929
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223 14F+1 0.26115 0.00000 0.43811 0.14585 0.00000
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224 14F-1 -0.04316 0.00000 -0.07650 -0.10762 0.00000
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225 14F+2 0.00000 -0.48392 0.00000 0.00000 -0.61094
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226 14F-2 0.00000 -0.25725 0.00000 0.00000 -0.20025
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227 14F+3 -0.12863 0.00000 0.02016 0.43161 0.00000
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228 14F-3 0.27079 0.00000 -0.34072 0.80589 0.00000
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229 15G 0 -0.07335 0.00000 -0.04572 -0.05845 0.00000
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230 15G+1 0.00000 0.27099 0.00000 0.00000 -0.08515
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231 15G-1 0.00000 -0.24592 0.00000 0.00000 0.18695
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232 15G+2 0.02858 0.00000 0.66208 0.21726 0.00000
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233 15G-2 -0.11061 0.00000 0.24052 0.00466 0.00000
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234 15G+3 0.00000 -0.10873 0.00000 0.00000 -0.08124
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235 15G-3 0.00000 -0.42555 0.00000 0.00000 0.35205
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236 15G+4 0.02713 0.00000 0.15920 0.28791 0.00000
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|
237 15G-4 0.16242 0.00000 -0.21438 -0.06285 0.00000
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|
181 182 183 184 185
|
|
V V V V V
|
|
Eigenvalues -- 13.54302 13.60192 13.79554 13.81403 14.05541
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|
1 1 C 1S 0.00000 0.00989 0.00000 -0.00611 0.00000
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2 2S 0.00000 0.02699 0.00000 0.01651 0.00000
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3 3S 0.00000 0.09403 0.00000 0.07102 0.00000
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4 4S 0.00000 -0.14542 0.00000 0.21949 0.00000
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5 5S 0.00000 -1.26571 0.00000 -0.64232 0.00000
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6 6S 0.00000 -0.39155 0.00000 0.20587 0.00000
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7 7PX 0.00000 -0.11828 0.00000 0.01190 0.00000
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8 7PY 0.00000 0.19334 0.00000 -0.10398 0.00000
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9 7PZ -0.10042 0.00000 -0.01977 0.00000 0.08959
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10 8PX 0.00000 -0.19121 0.00000 0.02541 0.00000
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11 8PY 0.00000 -0.35125 0.00000 0.38155 0.00000
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12 8PZ -0.26056 0.00000 -0.04410 0.00000 -0.35100
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13 9PX 0.00000 2.81115 0.00000 -0.70997 0.00000
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14 9PY 0.00000 -0.65110 0.00000 -0.18560 0.00000
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15 9PZ 2.71127 0.00000 0.48060 0.00000 -0.02585
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16 10PX 0.00000 0.75819 0.00000 -0.20173 0.00000
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17 10PY 0.00000 -0.05540 0.00000 -0.56104 0.00000
|
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18 10PZ 0.46757 0.00000 0.08321 0.00000 -0.12650
|
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19 11PX 0.00000 0.01375 0.00000 -0.00957 0.00000
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20 11PY 0.00000 -0.03561 0.00000 -0.05835 0.00000
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|
21 11PZ -0.00668 0.00000 0.03384 0.00000 -0.04341
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22 12D 0 0.00000 -0.05838 0.00000 0.06195 0.00000
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23 12D+1 0.03162 0.00000 0.03586 0.00000 0.07101
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24 12D-1 0.75704 0.00000 0.17619 0.00000 -0.13798
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25 12D+2 0.00000 0.06288 0.00000 -0.07925 0.00000
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26 12D-2 0.00000 0.35378 0.00000 0.08379 0.00000
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27 13D 0 0.00000 0.13062 0.00000 -0.11024 0.00000
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28 13D+1 -0.06845 0.00000 0.00164 0.00000 0.15914
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29 13D-1 -0.94448 0.00000 -0.24871 0.00000 -0.00281
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30 13D+2 0.00000 -0.14171 0.00000 0.12061 0.00000
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31 13D-2 0.00000 -0.26738 0.00000 -0.30812 0.00000
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32 14D 0 0.00000 -0.34810 0.00000 0.20091 0.00000
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33 14D+1 0.13020 0.00000 -0.34378 0.00000 -0.19322
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34 14D-1 -2.28367 0.00000 -0.29695 0.00000 0.29891
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35 14D+2 0.00000 0.07137 0.00000 0.14274 0.00000
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36 14D-2 0.00000 -1.95945 0.00000 1.56328 0.00000
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37 15D 0 0.00000 0.09594 0.00000 -0.07169 0.00000
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38 15D+1 -0.04339 0.00000 -0.12458 0.00000 0.11838
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39 15D-1 -0.29397 0.00000 -0.19067 0.00000 -0.03765
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40 15D+2 0.00000 0.08239 0.00000 -0.21656 0.00000
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41 15D-2 0.00000 -0.07754 0.00000 0.63249 0.00000
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42 16F 0 0.21185 0.00000 0.03492 0.00000 0.17690
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43 16F+1 0.00000 -0.05109 0.00000 0.02712 0.00000
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44 16F-1 0.00000 0.04112 0.00000 -0.04922 0.00000
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45 16F+2 0.26821 0.00000 0.06172 0.00000 -0.12476
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46 16F-2 0.05278 0.00000 0.00152 0.00000 0.24109
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47 16F+3 0.00000 0.25559 0.00000 0.01459 0.00000
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48 16F-3 0.00000 -0.10766 0.00000 -0.01088 0.00000
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49 17F 0 -1.16749 0.00000 -0.19904 0.00000 -0.24067
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50 17F+1 0.00000 -0.15144 0.00000 0.08111 0.00000
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51 17F-1 0.00000 0.09956 0.00000 -0.00557 0.00000
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52 17F+2 -1.39061 0.00000 -0.13127 0.00000 0.23115
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53 17F-2 -0.19743 0.00000 0.04780 0.00000 -0.44308
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54 17F+3 0.00000 -1.56585 0.00000 0.15416 0.00000
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55 17F-3 0.00000 0.06997 0.00000 -0.10307 0.00000
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56 18F 0 -0.31449 0.00000 -0.03919 0.00000 -0.05550
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57 18F+1 0.00000 0.02782 0.00000 0.18106 0.00000
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58 18F-1 0.00000 -0.12911 0.00000 -0.01392 0.00000
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59 18F+2 -0.26090 0.00000 0.18144 0.00000 0.01791
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60 18F-2 -0.07556 0.00000 0.27402 0.00000 -0.14437
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61 18F+3 0.00000 -0.41092 0.00000 0.43405 0.00000
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62 18F-3 0.00000 -0.33201 0.00000 -0.30822 0.00000
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63 19G 0 0.00000 -0.07565 0.00000 0.04871 0.00000
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64 19G+1 0.05794 0.00000 0.01644 0.00000 0.07909
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65 19G-1 0.30805 0.00000 0.07448 0.00000 -0.10182
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66 19G+2 0.00000 0.02254 0.00000 -0.01416 0.00000
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67 19G-2 0.00000 -0.02049 0.00000 0.05640 0.00000
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68 19G+3 0.10525 0.00000 -0.10578 0.00000 0.03031
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69 19G-3 0.37215 0.00000 0.11266 0.00000 0.07245
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70 19G+4 0.00000 0.19702 0.00000 0.04240 0.00000
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71 19G-4 0.00000 0.26644 0.00000 0.02020 0.00000
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72 20G 0 0.00000 0.28659 0.00000 -0.03170 0.00000
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73 20G+1 -0.00762 0.00000 0.12371 0.00000 0.24528
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74 20G-1 0.48912 0.00000 0.03709 0.00000 -0.21790
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75 20G+2 0.00000 -0.12702 0.00000 -0.06995 0.00000
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76 20G-2 0.00000 0.48719 0.00000 -0.19053 0.00000
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77 20G+3 -0.34317 0.00000 0.13166 0.00000 0.00920
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78 20G-3 0.33001 0.00000 0.04998 0.00000 0.23501
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79 20G+4 0.00000 -0.31296 0.00000 0.11770 0.00000
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80 20G-4 0.00000 0.72253 0.00000 -0.35159 0.00000
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81 21H 0 0.36833 0.00000 0.04392 0.00000 0.15518
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82 21H+1 0.00000 -0.00368 0.00000 -0.04964 0.00000
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83 21H-1 0.00000 -0.10618 0.00000 0.04175 0.00000
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|
84 21H+2 0.29348 0.00000 -0.01013 0.00000 -0.11955
|
|
85 21H-2 0.18836 0.00000 -0.03237 0.00000 0.21776
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|
86 21H+3 0.00000 0.34557 0.00000 -0.07863 0.00000
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|
87 21H-3 0.00000 -0.10698 0.00000 0.01928 0.00000
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|
88 21H+4 0.35348 0.00000 0.02172 0.00000 -0.16199
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|
89 21H-4 0.28734 0.00000 -0.13609 0.00000 -0.07869
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90 21H+5 0.00000 0.53647 0.00000 -0.22595 0.00000
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91 21H-5 0.00000 0.04355 0.00000 0.07775 0.00000
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92 2 O 1S 0.00000 0.00160 0.00000 0.00219 0.00000
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93 2S 0.00000 -0.00446 0.00000 -0.02798 0.00000
|
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94 3S 0.00000 -0.02070 0.00000 -0.12371 0.00000
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95 4S 0.00000 0.21535 0.00000 0.19223 0.00000
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96 5S 0.00000 -0.09620 0.00000 0.15793 0.00000
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97 6S 0.00000 -0.02112 0.00000 -0.45576 0.00000
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98 7PX 0.00000 0.09756 0.00000 -0.04464 0.00000
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99 7PY 0.00000 -0.00189 0.00000 -0.01431 0.00000
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100 7PZ 0.19174 0.00000 0.01877 0.00000 -0.01376
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101 8PX 0.00000 0.22396 0.00000 -0.03874 0.00000
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102 8PY 0.00000 0.05230 0.00000 -0.00483 0.00000
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103 8PZ 0.16672 0.00000 0.02408 0.00000 -0.01067
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104 9PX 0.00000 -1.59250 0.00000 0.51074 0.00000
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105 9PY 0.00000 -0.17976 0.00000 0.16409 0.00000
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106 9PZ -1.51195 0.00000 -0.12805 0.00000 0.11471
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107 10PX 0.00000 -1.61786 0.00000 1.23024 0.00000
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|
108 10PY 0.00000 -0.19730 0.00000 0.02728 0.00000
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109 10PZ -2.07231 0.00000 -0.31953 0.00000 0.06463
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110 11PX 0.00000 -0.02204 0.00000 0.12289 0.00000
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111 11PY 0.00000 -0.01256 0.00000 -0.00116 0.00000
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112 11PZ -0.02858 0.00000 -0.08029 0.00000 0.02082
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113 12D 0 0.00000 -0.00037 0.00000 -0.00247 0.00000
|
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114 12D+1 -0.00469 0.00000 -0.00115 0.00000 0.00090
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115 12D-1 -0.03890 0.00000 -0.00839 0.00000 0.00417
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116 12D+2 0.00000 0.00516 0.00000 -0.00334 0.00000
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117 12D-2 0.00000 -0.03591 0.00000 0.00191 0.00000
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118 13D 0 0.00000 -0.03824 0.00000 -0.00178 0.00000
|
|
119 13D+1 0.06422 0.00000 -0.03360 0.00000 0.01128
|
|
120 13D-1 0.29474 0.00000 0.05218 0.00000 -0.00671
|
|
121 13D+2 0.00000 0.04824 0.00000 -0.00484 0.00000
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|
122 13D-2 0.00000 0.14576 0.00000 -0.04548 0.00000
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123 14D 0 0.00000 0.23232 0.00000 -0.04868 0.00000
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124 14D+1 -0.27954 0.00000 0.11940 0.00000 -0.02965
|
|
125 14D-1 -2.07899 0.00000 -0.26286 0.00000 0.13119
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126 14D+2 0.00000 0.01230 0.00000 -0.06196 0.00000
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127 14D-2 0.00000 -1.76340 0.00000 0.58646 0.00000
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128 15D 0 0.00000 0.11779 0.00000 -0.06161 0.00000
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129 15D+1 -0.07127 0.00000 0.24234 0.00000 -0.08836
|
|
130 15D-1 -1.18418 0.00000 -0.22723 0.00000 0.04322
|
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131 15D+2 0.00000 -0.03138 0.00000 -0.11663 0.00000
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132 15D-2 0.00000 -0.94155 0.00000 0.56910 0.00000
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133 16F 0 -0.01942 0.00000 0.00054 0.00000 0.00056
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134 16F+1 0.00000 -0.00799 0.00000 0.00255 0.00000
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135 16F-1 0.00000 -0.00032 0.00000 0.00077 0.00000
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136 16F+2 -0.02297 0.00000 0.00020 0.00000 0.00544
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137 16F-2 -0.00900 0.00000 -0.00444 0.00000 -0.00152
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138 16F+3 0.00000 -0.04083 0.00000 0.01143 0.00000
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139 16F-3 0.00000 -0.01184 0.00000 0.00251 0.00000
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140 17F 0 0.44620 0.00000 0.05956 0.00000 -0.03627
|
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141 17F+1 0.00000 0.16668 0.00000 -0.03748 0.00000
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142 17F-1 0.00000 0.09760 0.00000 -0.02353 0.00000
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143 17F+2 0.59382 0.00000 0.08053 0.00000 -0.05676
|
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144 17F-2 -0.15559 0.00000 0.01610 0.00000 -0.00556
|
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145 17F+3 0.00000 0.61478 0.00000 -0.15124 0.00000
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146 17F-3 0.00000 0.03995 0.00000 -0.03005 0.00000
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147 18F 0 0.59607 0.00000 0.11275 0.00000 -0.03836
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148 18F+1 0.00000 0.18654 0.00000 -0.06219 0.00000
|
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149 18F-1 0.00000 0.10951 0.00000 -0.06987 0.00000
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150 18F+2 0.69405 0.00000 0.12214 0.00000 -0.01413
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151 18F-2 -0.16907 0.00000 0.23471 0.00000 -0.08292
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152 18F+3 0.00000 0.65106 0.00000 -0.17829 0.00000
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153 18F-3 0.00000 -0.15368 0.00000 -0.05266 0.00000
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154 19G 0 0.00000 0.00020 0.00000 0.00151 0.00000
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155 19G+1 -0.01123 0.00000 0.00055 0.00000 -0.00464
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156 19G-1 -0.06269 0.00000 -0.01267 0.00000 0.00146
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157 19G+2 0.00000 0.01257 0.00000 -0.00319 0.00000
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158 19G-2 0.00000 -0.02103 0.00000 0.00105 0.00000
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159 19G+3 -0.02233 0.00000 -0.00379 0.00000 0.01149
|
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160 19G-3 -0.06783 0.00000 -0.01253 0.00000 0.02075
|
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161 19G+4 0.00000 0.01448 0.00000 -0.00912 0.00000
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162 19G-4 0.00000 -0.06364 0.00000 0.01191 0.00000
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163 20G 0 0.00000 -0.06722 0.00000 0.02727 0.00000
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164 20G+1 0.04765 0.00000 -0.02950 0.00000 0.01913
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165 20G-1 0.40387 0.00000 0.07452 0.00000 -0.02974
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166 20G+2 0.00000 -0.03935 0.00000 0.02998 0.00000
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167 20G-2 0.00000 0.15126 0.00000 -0.01919 0.00000
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168 20G+3 0.14844 0.00000 -0.08772 0.00000 0.04190
|
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169 20G-3 0.31507 0.00000 0.05954 0.00000 -0.01897
|
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170 20G+4 0.00000 0.04744 0.00000 0.02666 0.00000
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171 20G-4 0.00000 0.31883 0.00000 -0.02653 0.00000
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172 21H 0 0.07971 0.00000 0.01201 0.00000 0.13841
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173 21H+1 0.00000 0.01078 0.00000 0.01441 0.00000
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174 21H-1 0.00000 0.05662 0.00000 -0.02788 0.00000
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175 21H+2 0.05803 0.00000 0.02230 0.00000 -0.08232
|
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176 21H-2 -0.00411 0.00000 -0.01539 0.00000 -0.32172
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177 21H+3 0.00000 0.06286 0.00000 0.02766 0.00000
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178 21H-3 0.00000 -0.05275 0.00000 0.00671 0.00000
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179 21H+4 0.02211 0.00000 0.03403 0.00000 -0.08515
|
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180 21H-4 -0.08254 0.00000 0.03314 0.00000 0.22607
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181 21H+5 0.00000 0.03209 0.00000 0.03201 0.00000
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182 21H-5 0.00000 0.05292 0.00000 -0.02660 0.00000
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183 3 H 1S 0.00000 0.28281 0.00000 -0.10701 0.00000
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184 2S 0.00000 -1.10297 0.00000 0.33437 0.00000
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185 3S 0.00000 1.52632 0.00000 0.58511 0.00000
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186 4S 0.00000 0.98550 0.00000 0.16254 0.00000
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|
187 5S 0.00000 0.06666 0.00000 -0.04793 0.00000
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|
188 6PX 0.00000 0.07327 0.00000 0.00485 0.00000
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|
189 6PY 0.00000 -0.05353 0.00000 0.04272 0.00000
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|
190 6PZ -0.01146 0.00000 -0.02724 0.00000 -0.21323
|
|
191 7PX 0.00000 -0.34533 0.00000 0.12307 0.00000
|
|
192 7PY 0.00000 0.19942 0.00000 -0.06460 0.00000
|
|
193 7PZ 0.02097 0.00000 -0.00261 0.00000 -0.00026
|
|
194 8PX 0.00000 0.70308 0.00000 0.18720 0.00000
|
|
195 8PY 0.00000 -0.47960 0.00000 0.13534 0.00000
|
|
196 8PZ -0.07274 0.00000 -0.10653 0.00000 -0.66707
|
|
197 9PX 0.00000 0.63567 0.00000 -0.10991 0.00000
|
|
198 9PY 0.00000 -0.34481 0.00000 0.13240 0.00000
|
|
199 9PZ -0.06003 0.00000 -0.00460 0.00000 0.47181
|
|
200 10D 0 0.00000 -0.18852 0.00000 1.28112 0.00000
|
|
201 10D+1 -0.15589 0.00000 0.77652 0.00000 0.05103
|
|
202 10D-1 -0.07432 0.00000 1.20272 0.00000 -0.09630
|
|
203 10D+2 0.00000 0.16830 0.00000 0.13981 0.00000
|
|
204 10D-2 0.00000 -0.18228 0.00000 -0.63841 0.00000
|
|
205 11D 0 0.00000 0.03813 0.00000 -1.18863 0.00000
|
|
206 11D+1 0.07716 0.00000 -0.79302 0.00000 -0.57417
|
|
207 11D-1 0.06166 0.00000 -1.06814 0.00000 0.45053
|
|
208 11D+2 0.00000 -0.05265 0.00000 0.00271 0.00000
|
|
209 11D-2 0.00000 0.14596 0.00000 0.63853 0.00000
|
|
210 12D 0 0.00000 0.11115 0.00000 0.79790 0.00000
|
|
211 12D+1 0.00486 0.00000 0.40997 0.00000 0.40774
|
|
212 12D-1 0.13033 0.00000 0.67859 0.00000 -0.35226
|
|
213 12D+2 0.00000 0.32194 0.00000 0.12325 0.00000
|
|
214 12D-2 0.00000 -0.50705 0.00000 -0.15020 0.00000
|
|
215 13F 0 0.05952 0.00000 0.01408 0.00000 0.60159
|
|
216 13F+1 0.00000 -0.64374 0.00000 -0.09806 0.00000
|
|
217 13F-1 0.00000 0.45820 0.00000 0.10110 0.00000
|
|
218 13F+2 -0.31574 0.00000 -0.25457 0.00000 -0.27086
|
|
219 13F-2 -0.01275 0.00000 0.00791 0.00000 0.72679
|
|
220 13F+3 0.00000 0.12161 0.00000 0.10984 0.00000
|
|
221 13F-3 0.00000 0.16327 0.00000 0.08455 0.00000
|
|
222 14F 0 0.08173 0.00000 0.01928 0.00000 -0.39475
|
|
223 14F+1 0.00000 0.36301 0.00000 0.21103 0.00000
|
|
224 14F-1 0.00000 -0.42080 0.00000 -0.16941 0.00000
|
|
225 14F+2 0.21800 0.00000 0.29187 0.00000 0.15242
|
|
226 14F-2 -0.01357 0.00000 0.08075 0.00000 -0.49841
|
|
227 14F+3 0.00000 0.01132 0.00000 -0.01666 0.00000
|
|
228 14F-3 0.00000 -0.25003 0.00000 -0.09069 0.00000
|
|
229 15G 0 0.00000 -0.11074 0.00000 -0.23555 0.00000
|
|
230 15G+1 0.50418 0.00000 -0.10548 0.00000 -0.28205
|
|
231 15G-1 -0.22758 0.00000 -0.11059 0.00000 0.21532
|
|
232 15G+2 0.00000 -0.48448 0.00000 0.19139 0.00000
|
|
233 15G-2 0.00000 -0.34976 0.00000 -0.13372 0.00000
|
|
234 15G+3 -0.10560 0.00000 0.36340 0.00000 -0.15071
|
|
235 15G-3 -0.51265 0.00000 -0.06581 0.00000 -0.32672
|
|
236 15G+4 0.00000 -0.12184 0.00000 -0.21863 0.00000
|
|
237 15G-4 0.00000 0.04697 0.00000 -0.12896 0.00000
|
|
186 187 188 189 190
|
|
V V V V V
|
|
Eigenvalues -- 14.11193 14.13828 14.16872 14.23630 14.23752
|
|
1 1 C 1S 0.01571 0.00000 -0.01248 0.00000 -0.00130
|
|
2 2S -0.12665 0.00000 0.09027 0.00000 0.01681
|
|
3 3S -0.70907 0.00000 0.43017 0.00000 0.06701
|
|
4 4S 0.71814 0.00000 -0.71295 0.00000 -0.13333
|
|
5 5S 3.11172 0.00000 -1.76118 0.00000 -0.37315
|
|
6 6S 0.78192 0.00000 -0.75356 0.00000 -0.20728
|
|
7 7PX 0.01067 0.00000 -0.18356 0.00000 -0.06101
|
|
8 7PY -0.02358 0.00000 0.04300 0.00000 0.02414
|
|
9 7PZ 0.00000 -0.05763 0.00000 -0.01062 0.00000
|
|
10 8PX -0.03247 0.00000 0.46005 0.00000 0.16975
|
|
11 8PY 0.42194 0.00000 0.05898 0.00000 -0.04031
|
|
12 8PZ 0.00000 0.34110 0.00000 0.04782 0.00000
|
|
13 9PX 0.68328 0.00000 0.18919 0.00000 -0.01944
|
|
14 9PY -1.88366 0.00000 -0.46024 0.00000 0.00195
|
|
15 9PZ 0.00000 -0.98505 0.00000 -0.04669 0.00000
|
|
16 10PX -0.20779 0.00000 1.32019 0.00000 0.31601
|
|
17 10PY -0.06979 0.00000 -0.58054 0.00000 -0.00690
|
|
18 10PZ 0.00000 0.26670 0.00000 0.00779 0.00000
|
|
19 11PX -0.08460 0.00000 0.18541 0.00000 0.05769
|
|
20 11PY 0.09818 0.00000 -0.07986 0.00000 -0.02343
|
|
21 11PZ 0.00000 -0.04428 0.00000 0.00396 0.00000
|
|
22 12D 0 0.17704 0.00000 -0.16435 0.00000 -0.04292
|
|
23 12D+1 0.00000 0.07624 0.00000 0.00248 0.00000
|
|
24 12D-1 0.00000 -0.23804 0.00000 0.01085 0.00000
|
|
25 12D+2 -0.03838 0.00000 0.13144 0.00000 0.03742
|
|
26 12D-2 0.28085 0.00000 -0.39332 0.00000 -0.06919
|
|
27 13D 0 -0.28952 0.00000 0.24196 0.00000 0.05767
|
|
28 13D+1 0.00000 -0.19425 0.00000 -0.03124 0.00000
|
|
29 13D-1 0.00000 0.38350 0.00000 0.01050 0.00000
|
|
30 13D+2 -0.28078 0.00000 -0.38386 0.00000 -0.13949
|
|
31 13D-2 -0.54322 0.00000 0.50298 0.00000 0.08803
|
|
32 14D 0 -0.43848 0.00000 -0.09592 0.00000 -0.03513
|
|
33 14D+1 0.00000 0.55770 0.00000 0.03314 0.00000
|
|
34 14D-1 0.00000 -0.01500 0.00000 -0.03986 0.00000
|
|
35 14D+2 -0.52399 0.00000 0.36925 0.00000 0.24008
|
|
36 14D-2 -0.54790 0.00000 -0.15081 0.00000 -0.20515
|
|
37 15D 0 -0.22514 0.00000 0.10948 0.00000 0.02015
|
|
38 15D+1 0.00000 -0.19791 0.00000 -0.01073 0.00000
|
|
39 15D-1 0.00000 0.17987 0.00000 0.00624 0.00000
|
|
40 15D+2 -0.10413 0.00000 -0.52498 0.00000 -0.12987
|
|
41 15D-2 -0.54220 0.00000 -0.19389 0.00000 -0.12731
|
|
42 16F 0 0.00000 -0.24993 0.00000 -0.02683 0.00000
|
|
43 16F+1 0.02352 0.00000 -0.18292 0.00000 -0.05611
|
|
44 16F-1 -0.14130 0.00000 0.03301 0.00000 0.00911
|
|
45 16F+2 0.00000 0.04032 0.00000 0.01038 0.00000
|
|
46 16F-2 0.00000 -0.25977 0.00000 -0.03765 0.00000
|
|
47 16F+3 0.28882 0.00000 0.12988 0.00000 0.06726
|
|
48 16F-3 0.08664 0.00000 -0.22757 0.00000 -0.07127
|
|
49 17F 0 0.00000 0.58305 0.00000 0.04822 0.00000
|
|
50 17F+1 -0.13221 0.00000 0.31332 0.00000 0.07550
|
|
51 17F-1 0.50115 0.00000 -0.04845 0.00000 -0.00158
|
|
52 17F+2 0.00000 0.15650 0.00000 0.01098 0.00000
|
|
53 17F-2 0.00000 0.40168 0.00000 0.07601 0.00000
|
|
54 17F+3 -1.02226 0.00000 -0.06659 0.00000 -0.13157
|
|
55 17F-3 0.17262 0.00000 0.44378 0.00000 0.16168
|
|
56 18F 0 0.00000 0.07290 0.00000 0.01408 0.00000
|
|
57 18F+1 -0.08892 0.00000 0.01923 0.00000 0.01335
|
|
58 18F-1 0.17811 0.00000 -0.02444 0.00000 -0.02843
|
|
59 18F+2 0.00000 0.08301 0.00000 -0.00230 0.00000
|
|
60 18F-2 0.00000 0.04601 0.00000 0.02449 0.00000
|
|
61 18F+3 -0.41705 0.00000 -0.11271 0.00000 -0.05717
|
|
62 18F-3 0.11415 0.00000 0.53677 0.00000 0.17513
|
|
63 19G 0 0.02178 0.00000 0.00643 0.00000 -0.01266
|
|
64 19G+1 0.00000 0.14033 0.00000 -0.00113 0.00000
|
|
65 19G-1 0.00000 -0.20141 0.00000 0.01024 0.00000
|
|
66 19G+2 -0.03218 0.00000 0.02540 0.00000 0.01363
|
|
67 19G-2 0.00479 0.00000 -0.02987 0.00000 -0.02063
|
|
68 19G+3 0.00000 0.02756 0.00000 -0.02075 0.00000
|
|
69 19G-3 0.00000 0.10748 0.00000 -0.00574 0.00000
|
|
70 19G+4 0.18932 0.00000 -0.03247 0.00000 -0.00652
|
|
71 19G-4 0.02285 0.00000 0.06394 0.00000 0.03811
|
|
72 20G 0 0.01395 0.00000 0.09735 0.00000 0.01551
|
|
73 20G+1 0.00000 -0.25270 0.00000 -0.03712 0.00000
|
|
74 20G-1 0.00000 0.09970 0.00000 0.03243 0.00000
|
|
75 20G+2 0.03968 0.00000 -0.21152 0.00000 -0.07941
|
|
76 20G-2 -0.09157 0.00000 0.12894 0.00000 0.03549
|
|
77 20G+3 0.00000 -0.13478 0.00000 -0.00331 0.00000
|
|
78 20G-3 0.00000 -0.42870 0.00000 -0.03079 0.00000
|
|
79 20G+4 0.37984 0.00000 0.09951 0.00000 0.03426
|
|
80 20G-4 0.08284 0.00000 -0.72516 0.00000 -0.21651
|
|
81 21H 0 0.00000 -0.03630 0.00000 -0.04045 0.00000
|
|
82 21H+1 0.02073 0.00000 -0.10732 0.00000 -0.03924
|
|
83 21H-1 -0.11351 0.00000 0.05167 0.00000 0.00429
|
|
84 21H+2 0.00000 -0.07799 0.00000 0.02033 0.00000
|
|
85 21H-2 0.00000 -0.01895 0.00000 -0.02794 0.00000
|
|
86 21H+3 0.17692 0.00000 -0.00009 0.00000 0.03019
|
|
87 21H-3 -0.01105 0.00000 -0.11162 0.00000 -0.02693
|
|
88 21H+4 0.00000 -0.09148 0.00000 0.01279 0.00000
|
|
89 21H-4 0.00000 0.04821 0.00000 -0.01750 0.00000
|
|
90 21H+5 0.03234 0.00000 0.04344 0.00000 0.03434
|
|
91 21H-5 0.37590 0.00000 0.15519 0.00000 0.06088
|
|
92 2 O 1S -0.00969 0.00000 -0.00337 0.00000 -0.00129
|
|
93 2S 0.12820 0.00000 0.04524 0.00000 0.01498
|
|
94 3S 0.50126 0.00000 0.19688 0.00000 0.06161
|
|
95 4S -0.37784 0.00000 -0.32385 0.00000 -0.08561
|
|
96 5S -2.00605 0.00000 -0.28991 0.00000 -0.00699
|
|
97 6S -0.95280 0.00000 0.00631 0.00000 0.08200
|
|
98 7PX 0.17408 0.00000 -0.08686 0.00000 -0.01475
|
|
99 7PY 0.04770 0.00000 -0.02151 0.00000 -0.00395
|
|
100 7PZ 0.00000 -0.06787 0.00000 -0.00022 0.00000
|
|
101 8PX -0.08866 0.00000 0.03197 0.00000 0.01303
|
|
102 8PY 0.17658 0.00000 0.05057 0.00000 0.01726
|
|
103 8PZ 0.00000 -0.00701 0.00000 -0.00036 0.00000
|
|
104 9PX -0.35900 0.00000 0.42929 0.00000 0.06625
|
|
105 9PY -1.15464 0.00000 -0.21181 0.00000 -0.04499
|
|
106 9PZ 0.00000 0.37634 0.00000 0.00152 0.00000
|
|
107 10PX -1.07092 0.00000 -0.45641 0.00000 -0.23023
|
|
108 10PY -0.95521 0.00000 0.24198 0.00000 0.09188
|
|
109 10PZ 0.00000 0.28129 0.00000 0.01000 0.00000
|
|
110 11PX -0.03469 0.00000 -0.19546 0.00000 -0.06672
|
|
111 11PY -0.12135 0.00000 0.01068 0.00000 0.01365
|
|
112 11PZ 0.00000 0.02271 0.00000 -0.00113 0.00000
|
|
113 12D 0 0.01832 0.00000 0.00611 0.00000 0.00289
|
|
114 12D+1 0.00000 0.00474 0.00000 0.00036 0.00000
|
|
115 12D-1 0.00000 0.01157 0.00000 -0.00017 0.00000
|
|
116 12D+2 0.01721 0.00000 -0.00491 0.00000 -0.00095
|
|
117 12D-2 -0.00494 0.00000 0.01189 0.00000 0.00148
|
|
118 13D 0 -0.01772 0.00000 0.03423 0.00000 0.00933
|
|
119 13D+1 0.00000 0.02146 0.00000 -0.00233 0.00000
|
|
120 13D-1 0.00000 -0.05131 0.00000 -0.00133 0.00000
|
|
121 13D+2 -0.04915 0.00000 -0.02300 0.00000 -0.01339
|
|
122 13D-2 0.15110 0.00000 -0.02855 0.00000 0.00333
|
|
123 14D 0 0.29595 0.00000 -0.05510 0.00000 -0.01487
|
|
124 14D+1 0.00000 -0.07275 0.00000 0.01161 0.00000
|
|
125 14D-1 0.00000 0.46251 0.00000 0.00638 0.00000
|
|
126 14D+2 0.46304 0.00000 0.08430 0.00000 0.03915
|
|
127 14D-2 -0.75815 0.00000 0.32225 0.00000 0.00465
|
|
128 15D 0 0.18153 0.00000 -0.18041 0.00000 -0.04948
|
|
129 15D+1 0.00000 0.00184 0.00000 0.01161 0.00000
|
|
130 15D-1 0.00000 0.12486 0.00000 0.00597 0.00000
|
|
131 15D+2 0.12763 0.00000 0.01283 0.00000 0.01271
|
|
132 15D-2 -0.47936 0.00000 -0.28281 0.00000 -0.13150
|
|
133 16F 0 0.00000 0.00086 0.00000 0.00037 0.00000
|
|
134 16F+1 0.01113 0.00000 0.00671 0.00000 0.00308
|
|
135 16F-1 -0.01059 0.00000 -0.00542 0.00000 -0.00152
|
|
136 16F+2 0.00000 -0.00128 0.00000 -0.00094 0.00000
|
|
137 16F-2 0.00000 0.00392 0.00000 0.00044 0.00000
|
|
138 16F+3 0.01990 0.00000 -0.01053 0.00000 -0.00354
|
|
139 16F-3 0.00291 0.00000 0.01586 0.00000 0.00611
|
|
140 17F 0 0.00000 -0.11092 0.00000 -0.00328 0.00000
|
|
141 17F+1 0.07819 0.00000 -0.01608 0.00000 0.00369
|
|
142 17F-1 0.13407 0.00000 0.00420 0.00000 0.00607
|
|
143 17F+2 0.00000 -0.14084 0.00000 0.00175 0.00000
|
|
144 17F-2 0.00000 0.00684 0.00000 0.00809 0.00000
|
|
145 17F+3 0.20161 0.00000 -0.10443 0.00000 0.00305
|
|
146 17F-3 0.06861 0.00000 -0.01900 0.00000 -0.00242
|
|
147 18F 0 0.00000 -0.03432 0.00000 -0.00030 0.00000
|
|
148 18F+1 0.03840 0.00000 0.02321 0.00000 0.01293
|
|
149 18F-1 0.09192 0.00000 -0.08347 0.00000 -0.01960
|
|
150 18F+2 0.00000 -0.15439 0.00000 -0.00787 0.00000
|
|
151 18F-2 0.00000 -0.06469 0.00000 0.01305 0.00000
|
|
152 18F+3 0.34791 0.00000 0.00680 0.00000 0.03839
|
|
153 18F-3 -0.00926 0.00000 0.11168 0.00000 0.04479
|
|
154 19G 0 0.01556 0.00000 -0.00549 0.00000 -0.00064
|
|
155 19G+1 0.00000 0.00920 0.00000 0.00254 0.00000
|
|
156 19G-1 0.00000 0.02546 0.00000 0.00070 0.00000
|
|
157 19G+2 0.01674 0.00000 0.00587 0.00000 0.00239
|
|
158 19G-2 -0.02606 0.00000 0.01394 0.00000 0.00039
|
|
159 19G+3 0.00000 0.00781 0.00000 0.00006 0.00000
|
|
160 19G-3 0.00000 0.00320 0.00000 -0.00315 0.00000
|
|
161 19G+4 -0.00420 0.00000 -0.02896 0.00000 -0.00911
|
|
162 19G-4 0.00991 0.00000 0.01125 0.00000 0.00011
|
|
163 20G 0 -0.05957 0.00000 0.01237 0.00000 0.00014
|
|
164 20G+1 0.00000 0.01744 0.00000 -0.00320 0.00000
|
|
165 20G-1 0.00000 -0.04870 0.00000 -0.00068 0.00000
|
|
166 20G+2 -0.05448 0.00000 0.01791 0.00000 0.00177
|
|
167 20G-2 0.05063 0.00000 0.00887 0.00000 0.01003
|
|
168 20G+3 0.00000 0.00368 0.00000 -0.01106 0.00000
|
|
169 20G-3 0.00000 -0.10994 0.00000 -0.00243 0.00000
|
|
170 20G+4 0.03570 0.00000 -0.03372 0.00000 -0.01418
|
|
171 20G-4 0.17156 0.00000 -0.05121 0.00000 0.00716
|
|
172 21H 0 0.00000 0.02786 0.00000 0.68043 0.00000
|
|
173 21H+1 0.04144 0.00000 -0.24281 0.00000 0.87736
|
|
174 21H-1 0.13139 0.00000 -0.16830 0.00000 -0.01894
|
|
175 21H+2 0.00000 -0.00780 0.00000 -0.68020 0.00000
|
|
176 21H-2 0.00000 -0.26087 0.00000 0.09704 0.00000
|
|
177 21H+3 0.17830 0.00000 0.07912 0.00000 -0.39193
|
|
178 21H-3 -0.09948 0.00000 0.22016 0.00000 0.03011
|
|
179 21H+4 0.00000 -0.03329 0.00000 0.22110 0.00000
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|
180 21H-4 0.00000 0.24021 0.00000 -0.05303 0.00000
|
|
181 21H+5 -0.19478 0.00000 -0.05805 0.00000 0.04116
|
|
182 21H-5 -0.04966 0.00000 -0.07982 0.00000 -0.01541
|
|
183 3 H 1S -0.41191 0.00000 0.76107 0.00000 0.18800
|
|
184 2S 1.12511 0.00000 -2.20028 0.00000 -0.55501
|
|
185 3S -1.02697 0.00000 1.62617 0.00000 0.13525
|
|
186 4S -1.24172 0.00000 2.24103 0.00000 0.53698
|
|
187 5S -0.13546 0.00000 0.17728 0.00000 0.05065
|
|
188 6PX 0.12147 0.00000 0.03521 0.00000 0.02306
|
|
189 6PY 0.16791 0.00000 0.07264 0.00000 0.02331
|
|
190 6PZ 0.00000 -0.08181 0.00000 0.02555 0.00000
|
|
191 7PX 0.17240 0.00000 -0.39471 0.00000 -0.11221
|
|
192 7PY -0.12690 0.00000 0.27980 0.00000 0.07479
|
|
193 7PZ 0.00000 0.01321 0.00000 -0.00363 0.00000
|
|
194 8PX 0.11801 0.00000 1.01548 0.00000 0.22385
|
|
195 8PY 0.78103 0.00000 0.14512 0.00000 0.18369
|
|
196 8PZ 0.00000 0.81989 0.00000 0.10396 0.00000
|
|
197 9PX -0.78310 0.00000 0.82078 0.00000 0.17988
|
|
198 9PY 0.00877 0.00000 -1.30772 0.00000 -0.38048
|
|
199 9PZ 0.00000 -0.40457 0.00000 -0.04464 0.00000
|
|
200 10D 0 -0.12121 0.00000 -0.09812 0.00000 -0.03096
|
|
201 10D+1 0.00000 -1.12702 0.00000 -0.02649 0.00000
|
|
202 10D-1 0.00000 0.70057 0.00000 -0.01479 0.00000
|
|
203 10D+2 -0.00497 0.00000 -0.46338 0.00000 -0.14032
|
|
204 10D-2 0.15587 0.00000 -0.29343 0.00000 -0.14935
|
|
205 11D 0 0.13875 0.00000 0.07545 0.00000 0.03033
|
|
206 11D+1 0.00000 1.27278 0.00000 0.09176 0.00000
|
|
207 11D-1 0.00000 -0.81346 0.00000 -0.02699 0.00000
|
|
208 11D+2 0.60241 0.00000 0.84518 0.00000 0.28692
|
|
209 11D-2 0.15601 0.00000 0.34812 0.00000 0.19578
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|
210 12D 0 0.01782 0.00000 -0.41982 0.00000 -0.13994
|
|
211 12D+1 0.00000 -0.33371 0.00000 -0.03230 0.00000
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|
212 12D-1 0.00000 0.27553 0.00000 0.03502 0.00000
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|
213 12D+2 -0.46353 0.00000 -0.35410 0.00000 -0.11701
|
|
214 12D-2 0.02775 0.00000 -0.44821 0.00000 -0.13646
|
|
215 13F 0 0.00000 0.00323 0.00000 -0.05909 0.00000
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|
216 13F+1 -0.05959 0.00000 -0.17001 0.00000 -0.03823
|
|
217 13F-1 -0.26533 0.00000 -0.00676 0.00000 -0.02017
|
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218 13F+2 0.00000 -0.09232 0.00000 0.01937 0.00000
|
|
219 13F-2 0.00000 0.01435 0.00000 -0.07585 0.00000
|
|
220 13F+3 0.96242 0.00000 0.28100 0.00000 0.11029
|
|
221 13F-3 0.02222 0.00000 -0.52013 0.00000 -0.15065
|
|
222 14F 0 0.00000 0.01281 0.00000 0.03101 0.00000
|
|
223 14F+1 0.02971 0.00000 0.09002 0.00000 -0.00862
|
|
224 14F-1 0.17134 0.00000 0.05564 0.00000 0.03626
|
|
225 14F+2 0.00000 0.08597 0.00000 0.01052 0.00000
|
|
226 14F-2 0.00000 0.00084 0.00000 0.06527 0.00000
|
|
227 14F+3 -0.57715 0.00000 -0.22034 0.00000 -0.07210
|
|
228 14F-3 -0.00662 0.00000 0.40946 0.00000 0.12843
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|
229 15G 0 0.09343 0.00000 -0.14545 0.00000 0.00191
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|
230 15G+1 0.00000 0.27234 0.00000 0.00617 0.00000
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|
231 15G-1 0.00000 -0.21603 0.00000 -0.02400 0.00000
|
|
232 15G+2 0.07734 0.00000 0.25456 0.00000 0.03755
|
|
233 15G-2 0.18902 0.00000 -0.13769 0.00000 0.00295
|
|
234 15G+3 0.00000 0.05973 0.00000 0.07080 0.00000
|
|
235 15G-3 0.00000 0.26814 0.00000 0.05398 0.00000
|
|
236 15G+4 -0.35932 0.00000 0.01711 0.00000 -0.01288
|
|
237 15G-4 0.13953 0.00000 0.49856 0.00000 0.16673
|
|
191 192 193 194 195
|
|
V V V V V
|
|
Eigenvalues -- 14.32223 14.47226 14.52131 14.69963 14.71330
|
|
1 1 C 1S -0.00338 0.00000 0.03743 0.00000 -0.06645
|
|
2 2S 0.07618 0.00000 -0.23033 0.00000 0.25190
|
|
3 3S 0.43662 0.00000 -1.53943 0.00000 1.66088
|
|
4 4S -0.57971 0.00000 2.01510 0.00000 -2.36033
|
|
5 5S -2.05944 0.00000 3.83759 0.00000 -3.38275
|
|
6 6S -0.61748 0.00000 0.19799 0.00000 0.25342
|
|
7 7PX -0.10214 0.00000 -0.03036 0.00000 0.07618
|
|
8 7PY -0.05205 0.00000 0.59704 0.00000 -0.44045
|
|
9 7PZ 0.00000 0.02585 0.00000 0.04216 0.00000
|
|
10 8PX 0.37532 0.00000 0.64341 0.00000 -1.27375
|
|
11 8PY -0.19299 0.00000 -1.56755 0.00000 2.35423
|
|
12 8PZ 0.00000 -0.09723 0.00000 -0.20955 0.00000
|
|
13 9PX -0.68633 0.00000 -3.07795 0.00000 6.62377
|
|
14 9PY 1.99700 0.00000 -0.49900 0.00000 -6.44672
|
|
15 9PZ 0.00000 -0.11544 0.00000 0.44728 0.00000
|
|
16 10PX 0.13790 0.00000 -0.50825 0.00000 2.33580
|
|
17 10PY 1.09580 0.00000 -1.05582 0.00000 -3.35226
|
|
18 10PZ 0.00000 0.08860 0.00000 0.10242 0.00000
|
|
19 11PX 0.12298 0.00000 0.04892 0.00000 -0.11136
|
|
20 11PY -0.05511 0.00000 -0.07559 0.00000 0.09261
|
|
21 11PZ 0.00000 -0.03788 0.00000 -0.01453 0.00000
|
|
22 12D 0 -0.12745 0.00000 0.30266 0.00000 -0.31816
|
|
23 12D+1 0.00000 0.05065 0.00000 0.10479 0.00000
|
|
24 12D-1 0.00000 -0.09287 0.00000 0.05476 0.00000
|
|
25 12D+2 -0.08438 0.00000 0.50180 0.00000 -0.18012
|
|
26 12D-2 0.03061 0.00000 -0.38156 0.00000 -0.35783
|
|
27 13D 0 0.21008 0.00000 -0.58654 0.00000 0.60630
|
|
28 13D+1 0.00000 0.03733 0.00000 -0.04342 0.00000
|
|
29 13D-1 0.00000 0.04386 0.00000 -0.05984 0.00000
|
|
30 13D+2 0.10802 0.00000 -1.11921 0.00000 0.72959
|
|
31 13D-2 -0.00742 0.00000 0.59913 0.00000 0.36829
|
|
32 14D 0 0.38800 0.00000 -1.09947 0.00000 0.58895
|
|
33 14D+1 0.00000 -0.05415 0.00000 -0.52934 0.00000
|
|
34 14D-1 0.00000 0.22934 0.00000 -0.03593 0.00000
|
|
35 14D+2 1.26699 0.00000 -0.06604 0.00000 -3.84082
|
|
36 14D-2 -0.34382 0.00000 -0.11152 0.00000 2.29818
|
|
37 15D 0 0.12257 0.00000 -0.24013 0.00000 0.20808
|
|
38 15D+1 0.00000 -0.01994 0.00000 -0.00997 0.00000
|
|
39 15D-1 0.00000 0.03583 0.00000 0.02088 0.00000
|
|
40 15D+2 0.02591 0.00000 -0.11845 0.00000 -0.73281
|
|
41 15D-2 -0.24732 0.00000 0.20948 0.00000 0.74060
|
|
42 16F 0 0.00000 0.01919 0.00000 0.12186 0.00000
|
|
43 16F+1 -0.06975 0.00000 -0.12533 0.00000 0.13708
|
|
44 16F-1 0.04028 0.00000 0.23710 0.00000 -0.27809
|
|
45 16F+2 0.00000 -0.04401 0.00000 -0.11218 0.00000
|
|
46 16F-2 0.00000 0.04560 0.00000 0.02360 0.00000
|
|
47 16F+3 0.12834 0.00000 -0.41447 0.00000 -0.09077
|
|
48 16F-3 -0.15077 0.00000 0.04910 0.00000 0.03992
|
|
49 17F 0 0.00000 0.00720 0.00000 -0.29178 0.00000
|
|
50 17F+1 0.07057 0.00000 0.49872 0.00000 -0.58120
|
|
51 17F-1 -0.29536 0.00000 0.08619 0.00000 0.68826
|
|
52 17F+2 0.00000 0.12317 0.00000 0.54870 0.00000
|
|
53 17F-2 0.00000 -0.13648 0.00000 -0.00341 0.00000
|
|
54 17F+3 -0.23483 0.00000 1.33110 0.00000 0.03295
|
|
55 17F-3 0.03283 0.00000 0.78181 0.00000 -0.64488
|
|
56 18F 0 0.00000 -0.04364 0.00000 -0.10837 0.00000
|
|
57 18F+1 0.05795 0.00000 0.24502 0.00000 -0.52241
|
|
58 18F-1 -0.22419 0.00000 0.01972 0.00000 0.65039
|
|
59 18F+2 0.00000 -0.00560 0.00000 0.03853 0.00000
|
|
60 18F-2 0.00000 -0.10299 0.00000 -0.09997 0.00000
|
|
61 18F+3 0.05112 0.00000 0.31629 0.00000 -0.10029
|
|
62 18F-3 0.21274 0.00000 0.33610 0.00000 -0.43756
|
|
63 19G 0 -0.05762 0.00000 0.05534 0.00000 0.03724
|
|
64 19G+1 0.00000 0.08120 0.00000 0.07956 0.00000
|
|
65 19G-1 0.00000 -0.09679 0.00000 0.09885 0.00000
|
|
66 19G+2 0.01782 0.00000 0.08006 0.00000 -0.08044
|
|
67 19G-2 -0.00497 0.00000 -0.16547 0.00000 0.06127
|
|
68 19G+3 0.00000 -0.01616 0.00000 -0.21457 0.00000
|
|
69 19G-3 0.00000 0.09034 0.00000 -0.01982 0.00000
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|
70 19G+4 -0.14145 0.00000 0.30587 0.00000 0.08101
|
|
71 19G-4 0.16646 0.00000 -0.31392 0.00000 -0.04818
|
|
72 20G 0 -0.14106 0.00000 0.17591 0.00000 0.13358
|
|
73 20G+1 0.00000 0.02501 0.00000 0.20160 0.00000
|
|
74 20G-1 0.00000 -0.11269 0.00000 0.05567 0.00000
|
|
75 20G+2 -0.15831 0.00000 0.08286 0.00000 0.40383
|
|
76 20G-2 0.00906 0.00000 0.05445 0.00000 0.00257
|
|
77 20G+3 0.00000 0.07822 0.00000 -0.16690 0.00000
|
|
78 20G-3 0.00000 0.05244 0.00000 0.18844 0.00000
|
|
79 20G+4 0.07118 0.00000 -0.52099 0.00000 0.11007
|
|
80 20G-4 -0.35076 0.00000 -0.62478 0.00000 0.57437
|
|
81 21H 0 0.00000 0.06784 0.00000 0.18408 0.00000
|
|
82 21H+1 0.03666 0.00000 -0.05447 0.00000 -0.10754
|
|
83 21H-1 0.12304 0.00000 -0.02633 0.00000 0.02676
|
|
84 21H+2 0.00000 -0.09354 0.00000 -0.12835 0.00000
|
|
85 21H-2 0.00000 0.24694 0.00000 0.02253 0.00000
|
|
86 21H+3 -0.00985 0.00000 -0.15292 0.00000 0.01128
|
|
87 21H-3 -0.04520 0.00000 -0.09956 0.00000 -0.20701
|
|
88 21H+4 0.00000 -0.11198 0.00000 -0.02804 0.00000
|
|
89 21H-4 0.00000 -0.15192 0.00000 -0.31369 0.00000
|
|
90 21H+5 -0.00385 0.00000 -0.14017 0.00000 0.08601
|
|
91 21H-5 -0.02946 0.00000 0.23597 0.00000 0.00388
|
|
92 2 O 1S 0.00508 0.00000 -0.02038 0.00000 0.00618
|
|
93 2S -0.07745 0.00000 0.22885 0.00000 -0.01698
|
|
94 3S -0.30554 0.00000 0.82914 0.00000 0.04062
|
|
95 4S 0.05360 0.00000 0.04530 0.00000 -0.40818
|
|
96 5S 2.15868 0.00000 -2.95767 0.00000 -3.18514
|
|
97 6S 1.42314 0.00000 -1.76676 0.00000 -2.15726
|
|
98 7PX -0.01817 0.00000 -0.19942 0.00000 -0.00171
|
|
99 7PY -0.04349 0.00000 0.12675 0.00000 -0.02051
|
|
100 7PZ 0.00000 -0.01252 0.00000 -0.01872 0.00000
|
|
101 8PX 0.02681 0.00000 0.02670 0.00000 0.02191
|
|
102 8PY -0.14234 0.00000 0.41034 0.00000 -0.07222
|
|
103 8PZ 0.00000 -0.01242 0.00000 0.02935 0.00000
|
|
104 9PX 0.09900 0.00000 0.88906 0.00000 -0.21438
|
|
105 9PY 1.05487 0.00000 -1.81248 0.00000 -1.00676
|
|
106 9PZ 0.00000 0.13915 0.00000 -0.06562 0.00000
|
|
107 10PX -0.12560 0.00000 1.11100 0.00000 -0.49851
|
|
108 10PY 1.15271 0.00000 -1.64506 0.00000 -1.14200
|
|
109 10PZ 0.00000 0.05235 0.00000 -0.06708 0.00000
|
|
110 11PX -0.10704 0.00000 0.02838 0.00000 0.03722
|
|
111 11PY 0.16651 0.00000 -0.15576 0.00000 -0.28221
|
|
112 11PZ 0.00000 0.01628 0.00000 0.00403 0.00000
|
|
113 12D 0 -0.00812 0.00000 0.03979 0.00000 -0.01888
|
|
114 12D+1 0.00000 0.00244 0.00000 0.00409 0.00000
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|
115 12D-1 0.00000 0.00399 0.00000 -0.00264 0.00000
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|
116 12D+2 -0.02003 0.00000 0.06683 0.00000 -0.02573
|
|
117 12D-2 -0.00606 0.00000 0.03650 0.00000 0.00788
|
|
118 13D 0 0.04142 0.00000 -0.11319 0.00000 0.04290
|
|
119 13D+1 0.00000 0.00192 0.00000 -0.00162 0.00000
|
|
120 13D-1 0.00000 -0.00396 0.00000 -0.00407 0.00000
|
|
121 13D+2 -0.01406 0.00000 -0.11145 0.00000 0.16784
|
|
122 13D-2 0.01448 0.00000 -0.14720 0.00000 0.01215
|
|
123 14D 0 -0.37354 0.00000 0.81807 0.00000 0.06242
|
|
124 14D+1 0.00000 0.00954 0.00000 0.04962 0.00000
|
|
125 14D-1 0.00000 0.14519 0.00000 -0.01511 0.00000
|
|
126 14D+2 -0.34161 0.00000 1.01102 0.00000 -0.25421
|
|
127 14D-2 0.00658 0.00000 1.21367 0.00000 -0.24156
|
|
128 15D 0 -0.20664 0.00000 0.23567 0.00000 0.07084
|
|
129 15D+1 0.00000 -0.04300 0.00000 -0.00852 0.00000
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|
130 15D-1 0.00000 0.03629 0.00000 -0.03506 0.00000
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|
131 15D+2 -0.07243 0.00000 0.24319 0.00000 -0.04217
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|
132 15D-2 -0.07690 0.00000 0.53125 0.00000 -0.34237
|
|
133 16F 0 0.00000 0.00224 0.00000 -0.00429 0.00000
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|
134 16F+1 0.00248 0.00000 -0.00024 0.00000 -0.01102
|
|
135 16F-1 0.00678 0.00000 -0.01364 0.00000 -0.00604
|
|
136 16F+2 0.00000 0.00459 0.00000 -0.00874 0.00000
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|
137 16F-2 0.00000 0.00411 0.00000 -0.00404 0.00000
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|
138 16F+3 -0.00226 0.00000 -0.00735 0.00000 -0.00231
|
|
139 16F-3 0.02087 0.00000 -0.03167 0.00000 -0.02544
|
|
140 17F 0 0.00000 -0.03407 0.00000 -0.00844 0.00000
|
|
141 17F+1 0.01364 0.00000 -0.11408 0.00000 -0.01864
|
|
142 17F-1 -0.13060 0.00000 0.35944 0.00000 -0.06555
|
|
143 17F+2 0.00000 -0.05553 0.00000 0.01323 0.00000
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|
144 17F-2 0.00000 0.01805 0.00000 0.05614 0.00000
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|
145 17F+3 0.03580 0.00000 -0.42675 0.00000 0.02626
|
|
146 17F-3 -0.09783 0.00000 0.33493 0.00000 -0.17883
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|
147 18F 0 0.00000 -0.03744 0.00000 0.05171 0.00000
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|
148 18F+1 0.01560 0.00000 -0.07947 0.00000 0.09933
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|
149 18F-1 -0.11003 0.00000 0.24784 0.00000 -0.08552
|
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150 18F+2 0.00000 -0.02261 0.00000 -0.05180 0.00000
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151 18F-2 0.00000 -0.04134 0.00000 0.02163 0.00000
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|
152 18F+3 0.02500 0.00000 -0.41595 0.00000 0.16583
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|
153 18F-3 0.11894 0.00000 0.06324 0.00000 -0.30748
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154 19G 0 -0.00277 0.00000 0.04548 0.00000 -0.00084
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155 19G+1 0.00000 0.02491 0.00000 0.00114 0.00000
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156 19G-1 0.00000 -0.00173 0.00000 0.02472 0.00000
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157 19G+2 -0.02599 0.00000 0.05106 0.00000 -0.02830
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158 19G-2 -0.00085 0.00000 0.03496 0.00000 0.02612
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159 19G+3 0.00000 0.00527 0.00000 0.01738 0.00000
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160 19G-3 0.00000 0.01898 0.00000 -0.05071 0.00000
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161 19G+4 -0.02194 0.00000 0.06563 0.00000 -0.03781
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162 19G-4 -0.02047 0.00000 0.05849 0.00000 0.01543
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163 20G 0 0.05716 0.00000 -0.12294 0.00000 0.05507
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164 20G+1 0.00000 0.03014 0.00000 -0.01868 0.00000
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165 20G-1 0.00000 -0.02899 0.00000 0.04370 0.00000
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166 20G+2 0.04555 0.00000 -0.17243 0.00000 0.06560
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167 20G-2 0.02563 0.00000 -0.08048 0.00000 0.01912
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168 20G+3 0.00000 0.00162 0.00000 -0.04210 0.00000
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169 20G-3 0.00000 -0.01445 0.00000 -0.06652 0.00000
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170 20G+4 -0.03673 0.00000 -0.09589 0.00000 0.20051
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171 20G-4 0.02977 0.00000 -0.25685 0.00000 0.02087
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172 21H 0 0.00000 0.03386 0.00000 -0.37248 0.00000
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173 21H+1 -0.08539 0.00000 0.04263 0.00000 -0.00359
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174 21H-1 0.45828 0.00000 0.21743 0.00000 0.11988
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175 21H+2 0.00000 0.07501 0.00000 -0.14048 0.00000
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176 21H-2 0.00000 0.76146 0.00000 0.05485 0.00000
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177 21H+3 -0.04498 0.00000 0.08732 0.00000 -0.11998
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178 21H-3 -0.67819 0.00000 -0.13620 0.00000 -0.34414
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179 21H+4 0.00000 -0.15036 0.00000 0.57900 0.00000
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180 21H-4 0.00000 -0.35941 0.00000 0.00743 0.00000
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181 21H+5 0.09034 0.00000 -0.09605 0.00000 -0.08055
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182 21H-5 0.17743 0.00000 0.18410 0.00000 -0.10438
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183 3 H 1S 0.12214 0.00000 0.58192 0.00000 -0.33663
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184 2S -0.34397 0.00000 -1.45577 0.00000 -0.21266
|
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185 3S -0.93042 0.00000 -1.86051 0.00000 9.31934
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186 4S 0.55060 0.00000 0.39575 0.00000 2.61003
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187 5S 0.10459 0.00000 0.08038 0.00000 -0.23291
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188 6PX 0.01333 0.00000 0.02608 0.00000 0.12587
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189 6PY -0.06192 0.00000 0.09872 0.00000 0.04936
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190 6PZ 0.00000 -0.20240 0.00000 -0.07445 0.00000
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191 7PX -0.09446 0.00000 -0.22788 0.00000 -0.24590
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192 7PY 0.07065 0.00000 0.15031 0.00000 0.17900
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193 7PZ 0.00000 0.03489 0.00000 0.02179 0.00000
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194 8PX -0.05113 0.00000 -1.13624 0.00000 3.66079
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195 8PY 0.56498 0.00000 0.45402 0.00000 -3.56756
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196 8PZ 0.00000 -0.23148 0.00000 -0.54247 0.00000
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197 9PX 0.14484 0.00000 0.49014 0.00000 0.86240
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198 9PY -0.48232 0.00000 0.02986 0.00000 -0.62859
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199 9PZ 0.00000 0.02770 0.00000 -0.06981 0.00000
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200 10D 0 -0.05957 0.00000 0.00466 0.00000 0.23541
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201 10D+1 0.00000 -0.42983 0.00000 -0.36912 0.00000
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202 10D-1 0.00000 0.31328 0.00000 -0.37921 0.00000
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203 10D+2 -0.47264 0.00000 0.85600 0.00000 0.27160
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204 10D-2 -0.49409 0.00000 -0.19700 0.00000 0.93061
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205 11D 0 0.09062 0.00000 0.07847 0.00000 -0.56888
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206 11D+1 0.00000 0.15609 0.00000 0.18640 0.00000
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207 11D-1 0.00000 -0.11645 0.00000 0.63962 0.00000
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208 11D+2 0.55421 0.00000 -0.94246 0.00000 -0.19670
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209 11D-2 0.53995 0.00000 0.38424 0.00000 -1.61506
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210 12D 0 -0.24088 0.00000 -0.15132 0.00000 -0.00618
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211 12D+1 0.00000 -0.05814 0.00000 -0.09047 0.00000
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212 12D-1 0.00000 -0.05169 0.00000 0.15926 0.00000
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213 12D+2 -0.13652 0.00000 0.34609 0.00000 -0.11262
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214 12D-2 -0.18530 0.00000 -0.09597 0.00000 -0.23360
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215 13F 0 0.00000 0.29221 0.00000 0.11728 0.00000
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216 13F+1 0.06236 0.00000 -0.01369 0.00000 -0.17707
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217 13F-1 -0.04016 0.00000 -0.02848 0.00000 0.09245
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218 13F+2 0.00000 -0.06701 0.00000 -0.08927 0.00000
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219 13F-2 0.00000 0.36163 0.00000 0.14389 0.00000
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220 13F+3 -0.14634 0.00000 0.17557 0.00000 0.06921
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221 13F-3 -0.14132 0.00000 -0.18423 0.00000 -0.16747
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222 14F 0 0.00000 -0.18393 0.00000 -0.01664 0.00000
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223 14F+1 -0.12418 0.00000 -0.06274 0.00000 0.31947
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224 14F-1 0.10880 0.00000 0.10238 0.00000 -0.15885
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225 14F+2 0.00000 -0.00402 0.00000 0.44192 0.00000
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226 14F-2 0.00000 -0.22012 0.00000 0.16049 0.00000
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227 14F+3 0.10675 0.00000 -0.06732 0.00000 -0.17109
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228 14F-3 0.10641 0.00000 0.17601 0.00000 0.12182
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229 15G 0 0.10706 0.00000 0.04636 0.00000 -0.35337
|
|
230 15G+1 0.00000 -0.05205 0.00000 -0.20216 0.00000
|
|
231 15G-1 0.00000 0.06577 0.00000 -0.18504 0.00000
|
|
232 15G+2 0.09440 0.00000 0.01833 0.00000 0.13499
|
|
233 15G-2 0.11679 0.00000 0.05435 0.00000 -0.44056
|
|
234 15G+3 0.00000 -0.01736 0.00000 0.64921 0.00000
|
|
235 15G-3 0.00000 -0.00013 0.00000 -0.15999 0.00000
|
|
236 15G+4 -0.07989 0.00000 0.28829 0.00000 0.27145
|
|
237 15G-4 0.13302 0.00000 -0.17173 0.00000 0.15638
|
|
196 197 198 199 200
|
|
V V V V V
|
|
Eigenvalues -- 14.93711 15.13184 15.18603 15.54298 15.81117
|
|
1 1 C 1S -0.04574 -0.00479 -0.03393 0.00000 0.01549
|
|
2 2S 0.35725 0.06055 0.12426 0.00000 -0.12470
|
|
3 3S 2.28555 0.33106 0.80202 0.00000 -0.87479
|
|
4 4S -3.53538 -0.43398 -1.08249 0.00000 1.27064
|
|
5 5S -5.06237 0.01226 -1.60287 0.00000 3.70996
|
|
6 6S -0.92521 -0.13734 -0.10843 0.00000 -0.17942
|
|
7 7PX -0.17549 -0.07714 -0.00706 0.00000 0.22230
|
|
8 7PY -0.33266 -0.05894 -0.08514 0.00000 -0.00699
|
|
9 7PZ 0.00000 0.00000 0.00000 0.06186 0.00000
|
|
10 8PX 1.19368 0.90416 -0.50148 0.00000 0.36341
|
|
11 8PY -1.26742 -1.35336 0.24530 0.00000 -2.04023
|
|
12 8PZ 0.00000 0.00000 0.00000 -0.20145 0.00000
|
|
13 9PX -4.95059 -4.76655 3.32900 0.00000 -6.98614
|
|
14 9PY 13.86298 9.31126 -0.70848 0.00000 12.75706
|
|
15 9PZ 0.00000 0.00000 0.00000 0.26205 0.00000
|
|
16 10PX -1.68919 -1.57394 0.95462 0.00000 -2.14232
|
|
17 10PY 4.31790 2.82365 -0.46782 0.00000 3.66711
|
|
18 10PZ 0.00000 0.00000 0.00000 0.11869 0.00000
|
|
19 11PX 0.05738 -0.00838 0.02087 0.00000 0.00773
|
|
20 11PY 0.11144 0.08460 -0.01980 0.00000 0.01756
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00217 0.00000
|
|
22 12D 0 -0.53911 -0.15453 -0.34859 0.00000 0.06324
|
|
23 12D+1 0.00000 0.00000 0.00000 0.01193 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.02238 0.00000
|
|
25 12D+2 -0.83543 -0.38008 -0.12670 0.00000 -0.37389
|
|
26 12D-2 -0.28674 0.10953 0.05280 0.00000 0.39217
|
|
27 13D 0 1.07030 0.25162 0.50507 0.00000 -0.18086
|
|
28 13D+1 0.00000 0.00000 0.00000 -0.01419 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.16543 0.00000
|
|
30 13D+2 1.42871 0.37331 0.27675 0.00000 0.49721
|
|
31 13D-2 0.59104 -0.11588 0.08592 0.00000 -0.38695
|
|
32 14D 0 0.80566 0.03888 0.59909 0.00000 -0.89798
|
|
33 14D+1 0.00000 0.00000 0.00000 -0.04596 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 -0.65007 0.00000
|
|
35 14D+2 4.95125 3.76014 -1.16421 0.00000 3.86707
|
|
36 14D-2 -2.13507 -2.50898 -0.92792 0.00000 -5.36057
|
|
37 15D 0 0.25475 -0.02477 0.10741 0.00000 -0.13563
|
|
38 15D+1 0.00000 0.00000 0.00000 0.03473 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 -0.02799 0.00000
|
|
40 15D+2 1.17278 0.75189 -0.23962 0.00000 0.64782
|
|
41 15D-2 -0.34233 -0.54114 0.04330 0.00000 -0.77425
|
|
42 16F 0 0.00000 0.00000 0.00000 0.05420 0.00000
|
|
43 16F+1 -0.21967 -0.08194 0.18061 0.00000 -0.06668
|
|
44 16F-1 0.26467 0.17714 -0.12178 0.00000 0.30062
|
|
45 16F+2 0.00000 0.00000 0.00000 0.04119 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 -0.10645 0.00000
|
|
47 16F+3 -0.25129 -0.04058 0.05391 0.00000 0.09901
|
|
48 16F-3 -0.09706 0.02010 -0.01676 0.00000 0.13086
|
|
49 17F 0 0.00000 0.00000 0.00000 0.01333 0.00000
|
|
50 17F+1 0.71385 0.37552 -0.84348 0.00000 0.98132
|
|
51 17F-1 -1.92844 -1.17908 0.35808 0.00000 -1.90261
|
|
52 17F+2 0.00000 0.00000 0.00000 0.27187 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.15970 0.00000
|
|
54 17F+3 1.28634 0.46113 -0.33296 0.00000 0.49145
|
|
55 17F-3 -1.47391 -0.36563 -0.00411 0.00000 0.33898
|
|
56 18F 0 0.00000 0.00000 0.00000 -0.09768 0.00000
|
|
57 18F+1 0.44686 0.36635 -0.27139 0.00000 0.45807
|
|
58 18F-1 -0.91147 -0.61866 0.06122 0.00000 -0.88249
|
|
59 18F+2 0.00000 0.00000 0.00000 -0.07054 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 -0.07681 0.00000
|
|
61 18F+3 0.53076 0.10037 0.03607 0.00000 0.28284
|
|
62 18F-3 -0.26918 0.08018 -0.24494 0.00000 0.16446
|
|
63 19G 0 -0.14611 -0.08929 -0.24335 0.00000 0.02464
|
|
64 19G+1 0.00000 0.00000 0.00000 -0.00145 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 -0.06016 0.00000
|
|
66 19G+2 -0.16370 -0.10904 0.03648 0.00000 -0.23534
|
|
67 19G-2 -0.17143 0.08916 -0.16382 0.00000 0.15949
|
|
68 19G+3 0.00000 0.00000 0.00000 -0.30140 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.01407 0.00000
|
|
70 19G+4 -0.29103 -0.10800 0.00203 0.00000 -0.22258
|
|
71 19G-4 0.00271 -0.07635 -0.02971 0.00000 -0.30447
|
|
72 20G 0 -0.04245 -0.07397 -0.19979 0.00000 0.10685
|
|
73 20G+1 0.00000 0.00000 0.00000 0.03452 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.18394 0.00000
|
|
75 20G+2 -0.43833 -0.37545 0.24394 0.00000 -0.36121
|
|
76 20G-2 0.20365 0.22937 -0.04649 0.00000 0.56730
|
|
77 20G+3 0.00000 0.00000 0.00000 -0.40436 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.28217 0.00000
|
|
79 20G+4 -1.13369 -0.64617 -0.54574 0.00000 -1.05669
|
|
80 20G-4 -0.23941 -0.33044 0.49601 0.00000 0.32267
|
|
81 21H 0 0.00000 0.00000 0.00000 -0.14303 0.00000
|
|
82 21H+1 -0.10259 0.11678 0.31073 0.00000 -0.22114
|
|
83 21H-1 0.13310 0.03332 -0.21904 0.00000 0.31222
|
|
84 21H+2 0.00000 0.00000 0.00000 -0.24777 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 -0.08612 0.00000
|
|
86 21H+3 -0.23844 0.28087 0.04554 0.00000 -0.16055
|
|
87 21H-3 0.14295 0.09545 0.16186 0.00000 -0.11253
|
|
88 21H+4 0.00000 0.00000 0.00000 0.51512 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 -0.18494 0.00000
|
|
90 21H+5 -0.21923 -0.16045 0.62085 0.00000 0.43073
|
|
91 21H-5 0.19796 0.24251 -0.03871 0.00000 -0.08184
|
|
92 2 O 1S 0.02788 0.00824 0.00140 0.00000 0.00836
|
|
93 2S -0.47788 -0.20153 -0.03508 0.00000 -0.18525
|
|
94 3S -2.13258 -0.97468 -0.13596 0.00000 -0.92322
|
|
95 4S 1.90830 1.12005 0.18800 0.00000 1.11774
|
|
96 5S 11.41506 6.31777 -0.11050 0.00000 6.66708
|
|
97 6S 5.23453 2.67435 -0.43574 0.00000 2.95089
|
|
98 7PX -0.06204 0.04979 -0.08560 0.00000 -0.01347
|
|
99 7PY -0.06300 0.03293 0.08614 0.00000 -0.01698
|
|
100 7PZ 0.00000 0.00000 0.00000 -0.19480 0.00000
|
|
101 8PX -0.05215 -0.10471 0.24975 0.00000 0.07868
|
|
102 8PY -0.84743 -0.41110 -0.20126 0.00000 -0.31884
|
|
103 8PZ 0.00000 0.00000 0.00000 0.30867 0.00000
|
|
104 9PX 0.57091 0.24607 -0.87737 0.00000 -0.56230
|
|
105 9PY 6.55338 3.48303 0.28841 0.00000 3.43515
|
|
106 9PZ 0.00000 0.00000 0.00000 -0.44220 0.00000
|
|
107 10PX 0.78570 -0.03403 -0.92841 0.00000 -0.34588
|
|
108 10PY 4.90135 2.49238 -0.27039 0.00000 2.80527
|
|
109 10PZ 0.00000 0.00000 0.00000 -0.15212 0.00000
|
|
110 11PX 0.01326 0.00569 -0.07053 0.00000 -0.00653
|
|
111 11PY 0.44644 0.21837 -0.05241 0.00000 0.28709
|
|
112 11PZ 0.00000 0.00000 0.00000 -0.03994 0.00000
|
|
113 12D 0 -0.05716 -0.01224 -0.00450 0.00000 -0.02047
|
|
114 12D+1 0.00000 0.00000 0.00000 0.01431 0.00000
|
|
115 12D-1 0.00000 0.00000 0.00000 -0.00101 0.00000
|
|
116 12D+2 -0.07667 -0.02658 -0.01551 0.00000 -0.02167
|
|
117 12D-2 0.02266 0.01119 -0.00857 0.00000 -0.00231
|
|
118 13D 0 -0.04142 -0.04237 -0.00140 0.00000 -0.02806
|
|
119 13D+1 0.00000 0.00000 0.00000 0.04368 0.00000
|
|
120 13D-1 0.00000 0.00000 0.00000 -0.02450 0.00000
|
|
121 13D+2 0.02827 -0.07211 0.03959 0.00000 -0.07332
|
|
122 13D-2 -0.05644 0.00246 0.00184 0.00000 -0.03553
|
|
123 14D 0 -1.31183 -0.59920 0.01378 0.00000 -0.59946
|
|
124 14D+1 0.00000 0.00000 0.00000 -0.10806 0.00000
|
|
125 14D-1 0.00000 0.00000 0.00000 -0.10957 0.00000
|
|
126 14D+2 -2.60854 -1.11060 -0.24814 0.00000 -0.97979
|
|
127 14D-2 0.75167 0.16036 -0.82519 0.00000 -0.34759
|
|
128 15D 0 -0.42349 -0.21840 0.03552 0.00000 -0.34655
|
|
129 15D+1 0.00000 0.00000 0.00000 -0.10132 0.00000
|
|
130 15D-1 0.00000 0.00000 0.00000 -0.11964 0.00000
|
|
131 15D+2 -0.84345 -0.36857 0.04375 0.00000 -0.43940
|
|
132 15D-2 0.39670 0.00043 -0.63703 0.00000 -0.18509
|
|
133 16F 0 0.00000 0.00000 0.00000 -0.06488 0.00000
|
|
134 16F+1 -0.00369 0.03436 -0.02321 0.00000 -0.03547
|
|
135 16F-1 0.06897 0.03448 0.01458 0.00000 0.02841
|
|
136 16F+2 0.00000 0.00000 0.00000 -0.00470 0.00000
|
|
137 16F-2 0.00000 0.00000 0.00000 -0.04027 0.00000
|
|
138 16F+3 -0.00550 -0.01301 -0.04637 0.00000 -0.07615
|
|
139 16F-3 0.04649 0.04982 0.00993 0.00000 0.08934
|
|
140 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 17F+1 -0.07275 -0.00411 0.05990 0.00000 0.01807
|
|
142 17F-1 -0.50169 -0.18264 -0.01935 0.00000 -0.18174
|
|
143 17F+2 0.00000 0.00000 0.00000 0.03171 0.00000
|
|
144 17F-2 0.00000 0.00000 0.00000 0.03194 0.00000
|
|
145 17F+3 -0.30308 -0.07819 0.28508 0.00000 0.09638
|
|
146 17F-3 -0.67027 -0.27837 -0.13493 0.00000 -0.16210
|
|
147 18F 0 0.00000 0.00000 0.00000 -0.09715 0.00000
|
|
148 18F+1 -0.10836 0.08740 0.09908 0.00000 -0.04531
|
|
149 18F-1 -0.04754 0.00067 -0.00126 0.00000 -0.07343
|
|
150 18F+2 0.00000 0.00000 0.00000 0.03844 0.00000
|
|
151 18F-2 0.00000 0.00000 0.00000 -0.16170 0.00000
|
|
152 18F+3 -0.27603 -0.05145 0.35751 0.00000 0.00791
|
|
153 18F-3 -0.35967 -0.03758 -0.05673 0.00000 0.04506
|
|
154 19G 0 -0.07749 -0.01996 0.00617 0.00000 0.00088
|
|
155 19G+1 0.00000 0.00000 0.00000 0.00688 0.00000
|
|
156 19G-1 0.00000 0.00000 0.00000 -0.07290 0.00000
|
|
157 19G+2 -0.09173 -0.02453 -0.01435 0.00000 -0.02683
|
|
158 19G-2 -0.00864 0.07663 -0.01298 0.00000 -0.04354
|
|
159 19G+3 0.00000 0.00000 0.00000 0.06438 0.00000
|
|
160 19G-3 0.00000 0.00000 0.00000 0.02838 0.00000
|
|
161 19G+4 -0.06454 -0.05601 -0.06788 0.00000 -0.05682
|
|
162 19G-4 0.03804 -0.02089 -0.03824 0.00000 -0.05660
|
|
163 20G 0 0.04574 0.00624 0.00851 0.00000 0.08289
|
|
164 20G+1 0.00000 0.00000 0.00000 0.01504 0.00000
|
|
165 20G-1 0.00000 0.00000 0.00000 -0.18180 0.00000
|
|
166 20G+2 0.11010 0.02417 0.01621 0.00000 0.05233
|
|
167 20G-2 -0.11634 0.15059 0.02271 0.00000 -0.11015
|
|
168 20G+3 0.00000 0.00000 0.00000 0.07254 0.00000
|
|
169 20G-3 0.00000 0.00000 0.00000 0.08795 0.00000
|
|
170 20G+4 0.26536 0.03904 0.03847 0.00000 -0.11855
|
|
171 20G-4 -0.17304 -0.09221 0.13237 0.00000 -0.06050
|
|
172 21H 0 0.00000 0.00000 0.00000 0.44849 0.00000
|
|
173 21H+1 0.16259 -0.33381 0.02890 0.00000 0.14756
|
|
174 21H-1 -0.21952 -0.01324 0.00076 0.00000 0.23239
|
|
175 21H+2 0.00000 0.00000 0.00000 0.36262 0.00000
|
|
176 21H-2 0.00000 0.00000 0.00000 0.07918 0.00000
|
|
177 21H+3 0.33483 -0.68038 0.14962 0.00000 0.31819
|
|
178 21H-3 -0.09709 0.01245 -0.01119 0.00000 -0.00665
|
|
179 21H+4 0.00000 0.00000 0.00000 -0.43155 0.00000
|
|
180 21H-4 0.00000 0.00000 0.00000 0.25895 0.00000
|
|
181 21H+5 -0.17507 0.33228 -0.04254 0.00000 0.12245
|
|
182 21H-5 0.05070 -0.13544 -0.31578 0.00000 -0.25724
|
|
183 3 H 1S 0.13470 0.35913 -0.17115 0.00000 0.95240
|
|
184 2S -0.15778 -0.19630 -0.01562 0.00000 -1.42403
|
|
185 3S -6.90785 -7.15750 2.58348 0.00000 -11.15181
|
|
186 4S -1.45197 -2.21516 0.95909 0.00000 -4.16439
|
|
187 5S 0.03074 0.05233 -0.03720 0.00000 0.30068
|
|
188 6PX 0.18754 0.01289 0.12542 0.00000 -0.71562
|
|
189 6PY -0.09503 0.24001 -0.05058 0.00000 0.38267
|
|
190 6PZ 0.00000 0.00000 0.00000 0.10783 0.00000
|
|
191 7PX -0.06304 0.18865 -0.14926 0.00000 0.44676
|
|
192 7PY 0.13272 -0.17928 0.12155 0.00000 -0.17371
|
|
193 7PZ 0.00000 0.00000 0.00000 -0.04742 0.00000
|
|
194 8PX -3.38157 -3.44402 0.76917 0.00000 -6.59274
|
|
195 8PY 1.03718 2.14475 -1.73520 0.00000 2.96327
|
|
196 8PZ 0.00000 0.00000 0.00000 0.03705 0.00000
|
|
197 9PX -0.63733 -0.90954 0.19724 0.00000 -1.91147
|
|
198 9PY 0.32555 0.57214 -0.46291 0.00000 0.94424
|
|
199 9PZ 0.00000 0.00000 0.00000 -0.02156 0.00000
|
|
200 10D 0 -0.41333 -0.10605 0.53238 0.00000 0.03041
|
|
201 10D+1 0.00000 0.00000 0.00000 -0.11291 0.00000
|
|
202 10D-1 0.00000 0.00000 0.00000 -0.45170 0.00000
|
|
203 10D+2 0.61330 0.62618 0.25950 0.00000 0.07513
|
|
204 10D-2 -0.30557 -0.10782 -0.11745 0.00000 0.23273
|
|
205 11D 0 0.59564 0.36030 -0.92412 0.00000 0.70965
|
|
206 11D+1 0.00000 0.00000 0.00000 0.33699 0.00000
|
|
207 11D-1 0.00000 0.00000 0.00000 0.63118 0.00000
|
|
208 11D+2 -1.01515 -0.73810 -0.48265 0.00000 -0.93156
|
|
209 11D-2 0.39270 0.58500 -0.10402 0.00000 0.71991
|
|
210 12D 0 0.08161 0.20356 -0.22758 0.00000 0.71407
|
|
211 12D+1 0.00000 0.00000 0.00000 0.08330 0.00000
|
|
212 12D-1 0.00000 0.00000 0.00000 0.07541 0.00000
|
|
213 12D+2 -0.29884 -0.21064 -0.30102 0.00000 -0.84997
|
|
214 12D-2 -0.06582 0.36435 -0.26451 0.00000 0.79915
|
|
215 13F 0 0.00000 0.00000 0.00000 -0.02322 0.00000
|
|
216 13F+1 0.02903 0.05645 -0.15334 0.00000 0.27542
|
|
217 13F-1 0.02929 -0.10597 0.12457 0.00000 -0.15752
|
|
218 13F+2 0.00000 0.00000 0.00000 0.19040 0.00000
|
|
219 13F-2 0.00000 0.00000 0.00000 -0.00970 0.00000
|
|
220 13F+3 -0.03925 0.22780 -0.04354 0.00000 0.00367
|
|
221 13F-3 -0.06120 0.02588 0.06451 0.00000 0.41748
|
|
222 14F 0 0.00000 0.00000 0.00000 0.00035 0.00000
|
|
223 14F+1 0.03822 -0.07673 -0.38464 0.00000 0.16825
|
|
224 14F-1 0.04525 0.10023 0.27235 0.00000 -0.05438
|
|
225 14F+2 0.00000 0.00000 0.00000 0.42981 0.00000
|
|
226 14F-2 0.00000 0.00000 0.00000 0.22707 0.00000
|
|
227 14F+3 -0.29336 -0.28199 -0.04249 0.00000 -0.21352
|
|
228 14F-3 -0.12090 0.06296 0.36334 0.00000 0.07388
|
|
229 15G 0 -0.03410 0.12322 0.51810 0.00000 -0.13377
|
|
230 15G+1 0.00000 0.00000 0.00000 -0.11585 0.00000
|
|
231 15G-1 0.00000 0.00000 0.00000 -0.22250 0.00000
|
|
232 15G+2 0.07714 -0.08001 -0.21049 0.00000 0.07690
|
|
233 15G-2 0.07022 0.10927 0.39988 0.00000 -0.14849
|
|
234 15G+3 0.00000 0.00000 0.00000 0.66811 0.00000
|
|
235 15G-3 0.00000 0.00000 0.00000 -0.13635 0.00000
|
|
236 15G+4 -0.22371 -0.17016 0.50860 0.00000 0.05872
|
|
237 15G-4 -0.20496 0.01561 0.48976 0.00000 0.09119
|
|
201 202 203 204 205
|
|
V V V V V
|
|
Eigenvalues -- 16.04369 16.11979 16.19855 16.27024 16.76039
|
|
1 1 C 1S 0.00000 0.00000 0.01637 0.00947 0.01918
|
|
2 2S 0.00000 0.00000 0.08751 0.09273 0.07818
|
|
3 3S 0.00000 0.00000 0.76071 0.86162 0.80127
|
|
4 4S 0.00000 0.00000 -2.22282 -2.43547 -2.45274
|
|
5 5S 0.00000 0.00000 -1.62317 -1.81032 -2.54239
|
|
6 6S 0.00000 0.00000 -0.24852 -0.55903 -0.02056
|
|
7 7PX 0.00000 0.00000 -0.09771 0.04521 0.05705
|
|
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52 17F+2 0.69286 -0.64122 0.00000 0.00000 0.00000
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53 17F-2 -0.53021 -0.93756 0.00000 0.00000 0.00000
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54 17F+3 0.00000 0.00000 0.76750 -0.44444 2.01299
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55 17F-3 0.00000 0.00000 -0.15390 -0.44268 -0.48822
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58 18F-1 0.00000 0.00000 -0.33052 0.07224 0.20169
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60 18F-2 -0.13669 -0.27250 0.00000 0.00000 0.00000
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68 19G+3 -0.26656 -0.28195 0.00000 0.00000 0.00000
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69 19G-3 0.19298 -0.05790 0.00000 0.00000 0.00000
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70 19G+4 0.00000 0.00000 0.15201 -0.03665 -0.34882
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71 19G-4 0.00000 0.00000 0.12479 -0.08895 -0.23917
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87 21H-3 0.00000 0.00000 0.24637 0.12953 0.09147
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90 21H+5 0.00000 0.00000 -0.15935 -0.12793 -0.26625
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91 21H-5 0.00000 0.00000 -0.24727 -0.21107 -0.00537
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92 2 O 1S 0.00000 0.00000 0.01000 0.00475 0.00244
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93 2S 0.00000 0.00000 -0.13003 -0.03399 -0.02643
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94 3S 0.00000 0.00000 -0.58083 -0.11615 -0.07686
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95 4S 0.00000 0.00000 0.30226 -0.10247 -0.24786
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96 5S 0.00000 0.00000 2.96038 -0.61074 -0.27724
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97 6S 0.00000 0.00000 2.08736 -0.02438 -0.16619
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98 7PX 0.00000 0.00000 0.42211 -1.10121 0.95423
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99 7PY 0.00000 0.00000 -0.16085 -0.11690 -0.02254
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100 7PZ 1.00412 -0.68921 0.00000 0.00000 0.00000
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101 8PX 0.00000 0.00000 -0.76761 1.88810 -1.90285
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102 8PY 0.00000 0.00000 -0.08105 0.08572 -0.11023
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103 8PZ -1.68096 1.17490 0.00000 0.00000 0.00000
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104 9PX 0.00000 0.00000 1.15249 -2.35174 2.63054
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105 9PY 0.00000 0.00000 1.66317 -0.18215 0.14477
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106 9PZ 2.02402 -1.39234 0.00000 0.00000 0.00000
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107 10PX 0.00000 0.00000 0.54333 -0.53615 1.87629
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108 10PY 0.00000 0.00000 2.29458 0.04734 0.58838
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109 10PZ 0.68734 -0.52198 0.00000 0.00000 0.00000
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110 11PX 0.00000 0.00000 0.05316 -0.25261 0.31375
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111 11PY 0.00000 0.00000 0.25194 -0.01610 -0.03372
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112 11PZ 0.23066 -0.17277 0.00000 0.00000 0.00000
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113 12D 0 0.00000 0.00000 -0.01584 -0.01063 -0.01686
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114 12D+1 0.00909 0.01060 0.00000 0.00000 0.00000
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115 12D-1 -0.03752 0.02643 0.00000 0.00000 0.00000
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116 12D+2 0.00000 0.00000 -0.05385 -0.02471 -0.02784
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117 12D-2 0.00000 0.00000 -0.01064 0.05467 -0.03304
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118 13D 0 0.00000 0.00000 0.16768 0.08744 0.05563
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119 13D+1 0.08472 0.12294 0.00000 0.00000 0.00000
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120 13D-1 -0.06714 0.07298 0.00000 0.00000 0.00000
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121 13D+2 0.00000 0.00000 0.03885 0.04244 0.12921
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122 13D-2 0.00000 0.00000 -0.03445 0.10597 -0.38646
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123 14D 0 0.00000 0.00000 -1.00170 -0.33900 -0.25043
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124 14D+1 -0.29910 -0.44842 0.00000 0.00000 0.00000
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125 14D-1 0.77951 -0.61451 0.00000 0.00000 0.00000
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126 14D+2 0.00000 0.00000 -0.83954 -0.15469 -0.54360
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127 14D-2 0.00000 0.00000 0.60053 -0.88188 2.04015
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128 15D 0 0.00000 0.00000 -0.66139 -0.11092 -0.23629
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129 15D+1 -0.14078 -0.23681 0.00000 0.00000 0.00000
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130 15D-1 0.65890 -0.49620 0.00000 0.00000 0.00000
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131 15D+2 0.00000 0.00000 -0.54003 -0.11006 -0.42744
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132 15D-2 0.00000 0.00000 0.36647 -0.58678 1.51814
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133 16F 0 0.03670 0.01720 0.00000 0.00000 0.00000
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134 16F+1 0.00000 0.00000 0.00318 -0.00245 -0.10354
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135 16F-1 0.00000 0.00000 -0.19380 -0.11234 -0.06231
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136 16F+2 0.04797 -0.02861 0.00000 0.00000 0.00000
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137 16F-2 -0.12720 -0.18591 0.00000 0.00000 0.00000
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138 16F+3 0.00000 0.00000 0.03788 -0.03248 -0.35455
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139 16F-3 0.00000 0.00000 0.06298 0.00874 -0.15331
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140 17F 0 -0.06338 0.06388 0.00000 0.00000 0.00000
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141 17F+1 0.00000 0.00000 -0.03945 0.01785 -0.07761
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142 17F-1 0.00000 0.00000 -0.27724 -0.11238 -0.08526
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143 17F+2 -0.08405 0.07234 0.00000 0.00000 0.00000
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144 17F-2 -0.07425 -0.12597 0.00000 0.00000 0.00000
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145 17F+3 0.00000 0.00000 -0.14905 0.06664 -0.29548
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146 17F-3 0.00000 0.00000 -0.19404 -0.04209 -0.10907
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147 18F 0 -0.14464 0.17072 0.00000 0.00000 0.00000
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148 18F+1 0.00000 0.00000 -0.02859 0.04962 -0.31828
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149 18F-1 0.00000 0.00000 -0.76597 -0.32136 -0.27150
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150 18F+2 -0.18716 0.17924 0.00000 0.00000 0.00000
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151 18F-2 -0.33934 -0.52807 0.00000 0.00000 0.00000
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152 18F+3 0.00000 0.00000 -0.14545 0.21441 -1.26193
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153 18F-3 0.00000 0.00000 -0.05399 -0.09897 -0.42535
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154 19G 0 0.00000 0.00000 0.06626 0.02009 0.00757
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155 19G+1 0.02625 0.04703 0.00000 0.00000 0.00000
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156 19G-1 0.03852 -0.00211 0.00000 0.00000 0.00000
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157 19G+2 0.00000 0.00000 0.05925 0.03046 0.00381
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158 19G-2 0.00000 0.00000 0.02347 -0.02082 -0.00627
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159 19G+3 0.07689 0.10440 0.00000 0.00000 0.00000
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160 19G-3 0.03217 -0.02919 0.00000 0.00000 0.00000
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161 19G+4 0.00000 0.00000 -0.09158 -0.00098 0.02713
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162 19G-4 0.00000 0.00000 0.04844 -0.03910 -0.04737
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163 20G 0 0.00000 0.00000 0.40810 0.18794 0.10336
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164 20G+1 0.11226 0.17966 0.00000 0.00000 0.00000
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165 20G-1 0.11043 0.02280 0.00000 0.00000 0.00000
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166 20G+2 0.00000 0.00000 0.44549 0.21710 0.16873
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167 20G-2 0.00000 0.00000 0.00627 -0.05721 -0.23429
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168 20G+3 0.29957 0.46542 0.00000 0.00000 0.00000
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169 20G-3 0.09320 -0.07326 0.00000 0.00000 0.00000
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170 20G+4 0.00000 0.00000 -0.06766 0.01576 0.29333
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171 20G-4 0.00000 0.00000 0.02817 -0.16636 -0.59600
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|
172 21H 0 -0.28570 0.03562 0.00000 0.00000 0.00000
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173 21H+1 0.00000 0.00000 -0.02289 0.06024 0.06739
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174 21H-1 0.00000 0.00000 0.71598 0.31984 0.12283
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|
175 21H+2 -0.38323 0.13185 0.00000 0.00000 0.00000
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176 21H-2 0.28465 0.42901 0.00000 0.00000 0.00000
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177 21H+3 0.00000 0.00000 -0.09044 0.20343 0.21850
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178 21H-3 0.00000 0.00000 0.44481 0.23846 0.16842
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179 21H+4 -0.32504 0.35744 0.00000 0.00000 0.00000
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180 21H-4 0.50153 0.70570 0.00000 0.00000 0.00000
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181 21H+5 0.00000 0.00000 -0.28359 0.51296 0.45297
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182 21H-5 0.00000 0.00000 -0.33093 -0.04270 0.35337
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183 3 H 1S 0.00000 0.00000 -0.02151 -0.23323 -0.06088
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184 2S 0.00000 0.00000 0.11295 0.31837 -0.15966
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185 3S 0.00000 0.00000 -1.71232 3.27179 3.60023
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|
186 4S 0.00000 0.00000 -0.32488 1.67506 1.69820
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187 5S 0.00000 0.00000 -0.03330 0.04283 -0.13722
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188 6PX 0.00000 0.00000 0.12997 0.31569 0.13358
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189 6PY 0.00000 0.00000 -0.20910 -0.07348 0.03768
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190 6PZ 0.12385 0.03208 0.00000 0.00000 0.00000
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191 7PX 0.00000 0.00000 -0.07547 -0.25104 -0.07416
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192 7PY 0.00000 0.00000 0.14359 0.10716 0.16444
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193 7PZ -0.06050 0.01499 0.00000 0.00000 0.00000
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194 8PX 0.00000 0.00000 -0.86148 1.48199 0.97660
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195 8PY 0.00000 0.00000 0.03213 -2.01758 -2.19112
|
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196 8PZ -0.34832 -0.60224 0.00000 0.00000 0.00000
|
|
197 9PX 0.00000 0.00000 -0.36237 0.70658 0.57584
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198 9PY 0.00000 0.00000 -0.05270 -0.52408 -0.73730
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199 9PZ -0.07350 -0.12811 0.00000 0.00000 0.00000
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200 10D 0 0.00000 0.00000 -0.12592 -0.11822 0.08237
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201 10D+1 0.13738 0.20856 0.00000 0.00000 0.00000
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202 10D-1 -0.08525 0.04300 0.00000 0.00000 0.00000
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203 10D+2 0.00000 0.00000 -0.02644 0.20818 0.41918
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204 10D-2 0.00000 0.00000 -0.24358 0.24728 0.21426
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205 11D 0 0.00000 0.00000 0.17041 -0.00531 -0.26805
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206 11D+1 -0.27038 -0.49796 0.00000 0.00000 0.00000
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207 11D-1 0.13044 -0.04609 0.00000 0.00000 0.00000
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208 11D+2 0.00000 0.00000 -0.16503 -0.32370 -0.79925
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209 11D-2 0.00000 0.00000 0.17744 -0.83945 -0.66317
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210 12D 0 0.00000 0.00000 0.05160 -0.22176 -0.21542
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211 12D+1 -0.15566 -0.31446 0.00000 0.00000 0.00000
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212 12D-1 0.06558 -0.01078 0.00000 0.00000 0.00000
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213 12D+2 0.00000 0.00000 -0.18951 -0.13311 -0.37448
|
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214 12D-2 0.00000 0.00000 0.02625 -0.74922 -0.54267
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215 13F 0 0.01877 0.03751 0.00000 0.00000 0.00000
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216 13F+1 0.00000 0.00000 0.02336 -0.05366 -0.00479
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217 13F-1 0.00000 0.00000 0.04125 0.00397 0.06989
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218 13F+2 -0.00261 -0.11158 0.00000 0.00000 0.00000
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219 13F-2 0.03047 -0.03537 0.00000 0.00000 0.00000
|
|
220 13F+3 0.00000 0.00000 -0.11463 -0.05019 -0.15882
|
|
221 13F-3 0.00000 0.00000 -0.10445 -0.06635 -0.02314
|
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222 14F 0 0.13857 0.12101 0.00000 0.00000 0.00000
|
|
223 14F+1 0.00000 0.00000 0.04218 0.09411 0.01066
|
|
224 14F-1 0.00000 0.00000 -0.05484 0.09948 0.16388
|
|
225 14F+2 -0.08004 -0.34785 0.00000 0.00000 0.00000
|
|
226 14F-2 0.04032 0.01452 0.00000 0.00000 0.00000
|
|
227 14F+3 0.00000 0.00000 0.03602 -0.39467 -0.50396
|
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228 14F-3 0.00000 0.00000 0.02262 -0.32316 0.07491
|
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229 15G 0 0.00000 0.00000 -0.07774 -0.03229 0.02153
|
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230 15G+1 0.12739 0.14996 0.00000 0.00000 0.00000
|
|
231 15G-1 -0.07036 0.05721 0.00000 0.00000 0.00000
|
|
232 15G+2 0.00000 0.00000 -0.01321 0.09880 0.15909
|
|
233 15G-2 0.00000 0.00000 -0.02743 0.03469 0.09780
|
|
234 15G+3 0.02429 -0.36668 0.00000 0.00000 0.00000
|
|
235 15G-3 -0.02737 0.02762 0.00000 0.00000 0.00000
|
|
236 15G+4 0.00000 0.00000 -0.01244 -0.27068 -0.19646
|
|
237 15G-4 0.00000 0.00000 -0.18505 0.00369 0.27761
|
|
206 207 208 209 210
|
|
V V V V V
|
|
Eigenvalues -- 16.82828 16.88771 17.26083 17.43640 17.62110
|
|
1 1 C 1S 0.00000 -0.05414 0.00000 0.00185 0.00000
|
|
2 2S 0.00000 -0.17500 0.00000 -0.01376 0.00000
|
|
3 3S 0.00000 -1.76167 0.00000 -0.11773 0.00000
|
|
4 4S 0.00000 5.43695 0.00000 0.11112 0.00000
|
|
5 5S 0.00000 5.20119 0.00000 0.10886 0.00000
|
|
6 6S 0.00000 0.82273 0.00000 -0.33905 0.00000
|
|
7 7PX 0.00000 0.14369 0.00000 -0.06131 0.00000
|
|
8 7PY 0.00000 0.59723 0.00000 -0.10507 0.00000
|
|
9 7PZ -0.23495 0.00000 0.08904 0.00000 0.12948
|
|
10 8PX 0.00000 -0.17966 0.00000 -0.18610 0.00000
|
|
11 8PY 0.00000 -2.47135 0.00000 -0.24998 0.00000
|
|
12 8PZ 0.01993 0.00000 0.39452 0.00000 0.16649
|
|
13 9PX 0.00000 -2.26178 0.00000 1.54303 0.00000
|
|
14 9PY 0.00000 -1.76734 0.00000 4.45572 0.00000
|
|
15 9PZ 3.89017 0.00000 -3.50132 0.00000 -1.77384
|
|
16 10PX 0.00000 -1.34663 0.00000 0.29781 0.00000
|
|
17 10PY 0.00000 0.60963 0.00000 0.88428 0.00000
|
|
18 10PZ 0.82475 0.00000 -0.52049 0.00000 0.14161
|
|
19 11PX 0.00000 -0.06111 0.00000 0.11830 0.00000
|
|
20 11PY 0.00000 -0.02655 0.00000 -0.06315 0.00000
|
|
21 11PZ 0.06959 0.00000 0.00013 0.00000 -0.10531
|
|
22 12D 0 0.00000 0.15942 0.00000 0.01487 0.00000
|
|
23 12D+1 0.12835 0.00000 -0.39106 0.00000 -0.52227
|
|
24 12D-1 0.40982 0.00000 0.32477 0.00000 0.41270
|
|
25 12D+2 0.00000 0.44374 0.00000 0.30177 0.00000
|
|
26 12D-2 0.00000 -0.24304 0.00000 0.25852 0.00000
|
|
27 13D 0 0.00000 -0.92866 0.00000 -0.04459 0.00000
|
|
28 13D+1 -0.21529 0.00000 0.68547 0.00000 0.84256
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31 13D-2 0.00000 0.45288 0.00000 -0.63057 0.00000
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34 14D-1 -2.42610 0.00000 -2.44747 0.00000 -1.20907
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46 16F-2 -0.00661 0.00000 -0.09161 0.00000 -0.07622
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47 16F+3 0.00000 -0.01545 0.00000 -0.19553 0.00000
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48 16F-3 0.00000 0.41464 0.00000 0.01177 0.00000
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49 17F 0 -1.22168 0.00000 1.24897 0.00000 1.05514
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50 17F+1 0.00000 0.30369 0.00000 -0.24196 0.00000
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51 17F-1 0.00000 0.12423 0.00000 -0.45484 0.00000
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52 17F+2 -1.03399 0.00000 -0.79885 0.00000 -0.60730
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53 17F-2 -0.25452 0.00000 1.61249 0.00000 1.26677
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54 17F+3 0.00000 1.39302 0.00000 1.63701 0.00000
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55 17F-3 0.00000 0.72089 0.00000 -0.21820 0.00000
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56 18F 0 -0.52812 0.00000 0.64658 0.00000 0.15314
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57 18F+1 0.00000 0.17808 0.00000 -0.12465 0.00000
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58 18F-1 0.00000 -0.20067 0.00000 -0.33906 0.00000
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59 18F+2 -0.48946 0.00000 -0.39622 0.00000 -0.09441
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60 18F-2 -0.12116 0.00000 0.87832 0.00000 0.13466
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61 18F+3 0.00000 0.57080 0.00000 1.33724 0.00000
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62 18F-3 0.00000 0.24261 0.00000 -0.04938 0.00000
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63 19G 0 0.00000 0.15354 0.00000 0.02104 0.00000
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64 19G+1 0.10055 0.00000 -0.30114 0.00000 -0.43248
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65 19G-1 0.40961 0.00000 0.26294 0.00000 0.35206
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66 19G+2 0.00000 0.27544 0.00000 0.12394 0.00000
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67 19G-2 0.00000 -0.10190 0.00000 0.09818 0.00000
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68 19G+3 0.02056 0.00000 -0.07560 0.00000 -0.12321
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69 19G-3 0.50638 0.00000 -0.25722 0.00000 -0.36746
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70 19G+4 0.00000 0.47610 0.00000 -0.20438 0.00000
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71 19G-4 0.00000 -0.17569 0.00000 0.38376 0.00000
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72 20G 0 0.00000 0.11814 0.00000 -0.00175 0.00000
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74 20G-1 0.33522 0.00000 0.47099 0.00000 0.31619
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75 20G+2 0.00000 0.19034 0.00000 0.32766 0.00000
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80 20G-4 0.00000 0.03196 0.00000 0.53456 0.00000
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81 21H 0 0.21096 0.00000 -0.15118 0.00000 -0.29648
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82 21H+1 0.00000 -0.07061 0.00000 0.02723 0.00000
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83 21H-1 0.00000 -0.02530 0.00000 0.00702 0.00000
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84 21H+2 0.17596 0.00000 0.11111 0.00000 0.15760
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85 21H-2 0.03580 0.00000 -0.21616 0.00000 -0.36421
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86 21H+3 0.00000 -0.16350 0.00000 -0.09635 0.00000
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87 21H-3 0.00000 -0.15119 0.00000 -0.01401 0.00000
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88 21H+4 0.21514 0.00000 0.17457 0.00000 0.31972
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89 21H-4 -0.09283 0.00000 0.13373 0.00000 0.29339
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90 21H+5 0.00000 -0.39570 0.00000 0.07623 0.00000
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91 21H-5 0.00000 -0.66582 0.00000 -0.30068 0.00000
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92 2 O 1S 0.00000 -0.01230 0.00000 -0.00414 0.00000
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93 2S 0.00000 0.18604 0.00000 0.04626 0.00000
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94 3S 0.00000 0.83946 0.00000 0.26789 0.00000
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95 4S 0.00000 -0.25957 0.00000 -0.72421 0.00000
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96 5S 0.00000 -3.99673 0.00000 0.91547 0.00000
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97 6S 0.00000 -2.25113 0.00000 0.79154 0.00000
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98 7PX 0.00000 0.31316 0.00000 -0.11210 0.00000
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99 7PY 0.00000 0.17273 0.00000 0.25742 0.00000
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100 7PZ -0.95104 0.00000 -0.11078 0.00000 -0.00777
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101 8PX 0.00000 -0.71148 0.00000 0.22408 0.00000
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102 8PY 0.00000 0.29869 0.00000 -0.48842 0.00000
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103 8PZ 1.93761 0.00000 0.23497 0.00000 0.04073
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104 9PX 0.00000 1.17478 0.00000 -0.24332 0.00000
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105 9PY 0.00000 -2.59786 0.00000 0.41441 0.00000
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106 9PZ -2.68382 0.00000 -0.31735 0.00000 -0.07565
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107 10PX 0.00000 1.29583 0.00000 -0.05368 0.00000
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108 10PY 0.00000 -3.46388 0.00000 0.84544 0.00000
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109 10PZ -2.37145 0.00000 -0.29411 0.00000 -0.26800
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110 11PX 0.00000 0.12724 0.00000 -0.10230 0.00000
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111 11PY 0.00000 -0.26907 0.00000 0.15411 0.00000
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112 11PZ -0.35485 0.00000 -0.03818 0.00000 0.03381
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113 12D 0 0.00000 0.07036 0.00000 0.01825 0.00000
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114 12D+1 0.00033 0.00000 0.00562 0.00000 0.00509
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115 12D-1 0.03288 0.00000 0.00926 0.00000 -0.00624
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116 12D+2 0.00000 0.10709 0.00000 0.03167 0.00000
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117 12D-2 0.00000 0.00502 0.00000 0.02744 0.00000
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118 13D 0 0.00000 -0.08160 0.00000 0.02991 0.00000
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119 13D+1 -0.00627 0.00000 0.00173 0.00000 0.01841
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120 13D-1 0.45744 0.00000 0.06097 0.00000 0.04028
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121 13D+2 0.00000 -0.26681 0.00000 0.07001 0.00000
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122 13D-2 0.00000 -0.18577 0.00000 0.08668 0.00000
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123 14D 0 0.00000 0.90935 0.00000 -0.06318 0.00000
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124 14D+1 0.02552 0.00000 -0.01951 0.00000 -0.08579
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125 14D-1 -2.28257 0.00000 -0.28408 0.00000 -0.18328
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126 14D+2 0.00000 2.10243 0.00000 -0.22796 0.00000
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127 14D-2 0.00000 1.17502 0.00000 -0.30142 0.00000
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128 15D 0 0.00000 0.65853 0.00000 -0.33194 0.00000
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129 15D+1 0.00167 0.00000 0.07347 0.00000 -0.08612
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130 15D-1 -1.88160 0.00000 -0.22876 0.00000 -0.17526
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131 15D+2 0.00000 1.43433 0.00000 -0.17025 0.00000
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132 15D-2 0.00000 0.96516 0.00000 -0.29913 0.00000
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133 16F 0 0.27058 0.00000 0.10098 0.00000 0.02047
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134 16F+1 0.00000 -0.04387 0.00000 0.02198 0.00000
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135 16F-1 0.00000 0.05725 0.00000 -0.01195 0.00000
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136 16F+2 0.36950 0.00000 0.02471 0.00000 0.09845
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137 16F-2 0.01419 0.00000 0.00166 0.00000 -0.03083
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138 16F+3 0.00000 -0.17856 0.00000 0.09727 0.00000
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139 16F-3 0.00000 0.28845 0.00000 -0.12721 0.00000
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140 17F 0 0.19870 0.00000 0.00190 0.00000 0.01727
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141 17F+1 0.00000 -0.06347 0.00000 -0.01484 0.00000
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142 17F-1 0.00000 0.33561 0.00000 0.03200 0.00000
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143 17F+2 0.25736 0.00000 0.02873 0.00000 0.00858
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144 17F-2 0.00664 0.00000 0.00560 0.00000 0.00507
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145 17F+3 0.00000 -0.25234 0.00000 -0.01664 0.00000
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146 17F-3 0.00000 0.51548 0.00000 0.06684 0.00000
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147 18F 0 0.97523 0.00000 0.11460 0.00000 0.11536
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148 18F+1 0.00000 -0.20465 0.00000 0.13170 0.00000
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149 18F-1 0.00000 0.54389 0.00000 -0.14020 0.00000
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150 18F+2 1.26417 0.00000 0.17277 0.00000 0.13398
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151 18F-2 0.02857 0.00000 0.00202 0.00000 -0.12459
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152 18F+3 0.00000 -0.77730 0.00000 0.33185 0.00000
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153 18F-3 0.00000 1.18714 0.00000 -0.02876 0.00000
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154 19G 0 0.00000 0.03379 0.00000 0.02861 0.00000
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155 19G+1 -0.00898 0.00000 0.04479 0.00000 -0.01844
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156 19G-1 0.02976 0.00000 0.00886 0.00000 0.02477
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157 19G+2 0.00000 0.05480 0.00000 0.01172 0.00000
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158 19G-2 0.00000 -0.00574 0.00000 0.06545 0.00000
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159 19G+3 0.00016 0.00000 -0.00840 0.00000 0.00099
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160 19G-3 0.03723 0.00000 -0.01870 0.00000 -0.02995
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161 19G+4 0.00000 0.02217 0.00000 -0.02176 0.00000
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162 19G-4 0.00000 0.00140 0.00000 -0.05415 0.00000
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163 20G 0 0.00000 -0.21044 0.00000 0.00779 0.00000
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164 20G+1 -0.01088 0.00000 -0.00820 0.00000 0.01489
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165 20G-1 0.61462 0.00000 0.08710 0.00000 0.06833
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166 20G+2 0.00000 -0.39361 0.00000 -0.00135 0.00000
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167 20G-2 0.00000 -0.15824 0.00000 0.05396 0.00000
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168 20G+3 -0.02980 0.00000 -0.00968 0.00000 0.06366
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169 20G-3 0.55681 0.00000 0.08159 0.00000 0.12322
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170 20G+4 0.00000 -0.84855 0.00000 -0.03031 0.00000
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171 20G-4 0.00000 -0.42122 0.00000 0.18183 0.00000
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172 21H 0 -0.34103 0.00000 -0.04311 0.00000 -0.01118
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173 21H+1 0.00000 0.04641 0.00000 -0.02463 0.00000
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174 21H-1 0.00000 -0.20790 0.00000 0.01768 0.00000
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175 21H+2 -0.47298 0.00000 -0.06943 0.00000 -0.06698
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176 21H-2 -0.02275 0.00000 0.00261 0.00000 -0.00652
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177 21H+3 0.00000 0.14304 0.00000 -0.08631 0.00000
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178 21H-3 0.00000 -0.32926 0.00000 -0.00910 0.00000
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179 21H+4 -0.44491 0.00000 -0.07220 0.00000 -0.13270
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180 21H-4 -0.04277 0.00000 0.00033 0.00000 0.12353
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181 21H+5 0.00000 0.31275 0.00000 -0.20244 0.00000
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182 21H-5 0.00000 -0.78096 0.00000 -0.01065 0.00000
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183 3 H 1S 0.00000 -0.11561 0.00000 0.03151 0.00000
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184 2S 0.00000 0.75187 0.00000 0.10137 0.00000
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185 3S 0.00000 -2.66470 0.00000 -1.55581 0.00000
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186 4S 0.00000 -1.61835 0.00000 -0.10182 0.00000
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187 5S 0.00000 -0.06337 0.00000 0.08461 0.00000
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188 6PX 0.00000 0.19719 0.00000 -0.88539 0.00000
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189 6PY 0.00000 -0.33023 0.00000 -1.25051 0.00000
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190 6PZ -0.04019 0.00000 1.37970 0.00000 -1.25090
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191 7PX 0.00000 0.03362 0.00000 1.47543 0.00000
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192 7PY 0.00000 0.24763 0.00000 1.96287 0.00000
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193 7PZ 0.15695 0.00000 -2.25604 0.00000 1.32435
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194 8PX 0.00000 -1.55742 0.00000 -3.83976 0.00000
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195 8PY 0.00000 -0.31051 0.00000 -3.86830 0.00000
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196 8PZ -0.85819 0.00000 5.47919 0.00000 1.88862
|
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197 9PX 0.00000 -0.82425 0.00000 -1.00321 0.00000
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198 9PY 0.00000 0.22502 0.00000 -0.95888 0.00000
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199 9PZ -0.19919 0.00000 1.18354 0.00000 0.38859
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200 10D 0 0.00000 -0.27836 0.00000 -0.01176 0.00000
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201 10D+1 0.15328 0.00000 -0.75468 0.00000 -0.58158
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202 10D-1 -0.16762 0.00000 0.51764 0.00000 0.35887
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203 10D+2 0.00000 0.10965 0.00000 0.72945 0.00000
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204 10D-2 0.00000 -0.18453 0.00000 0.19501 0.00000
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205 11D 0 0.00000 0.49631 0.00000 0.07375 0.00000
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206 11D+1 -0.37508 0.00000 1.85223 0.00000 1.85540
|
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207 11D-1 0.37404 0.00000 -1.26315 0.00000 -1.19126
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208 11D+2 0.00000 -0.54476 0.00000 -1.80826 0.00000
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209 11D-2 0.00000 0.05406 0.00000 -0.46750 0.00000
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210 12D 0 0.00000 0.13117 0.00000 0.13745 0.00000
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211 12D+1 -0.31841 0.00000 2.17031 0.00000 0.60103
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212 12D-1 0.23405 0.00000 -1.44838 0.00000 -0.40486
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213 12D+2 0.00000 -0.57201 0.00000 -2.53837 0.00000
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214 12D-2 0.00000 -0.05599 0.00000 -0.72346 0.00000
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215 13F 0 0.05433 0.00000 -0.11439 0.00000 -0.40971
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216 13F+1 0.00000 0.06716 0.00000 0.03078 0.00000
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217 13F-1 0.00000 -0.02816 0.00000 0.01174 0.00000
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218 13F+2 -0.00803 0.00000 0.05417 0.00000 0.20709
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219 13F-2 0.07275 0.00000 -0.13308 0.00000 -0.49579
|
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220 13F+3 0.00000 -0.18042 0.00000 -0.09766 0.00000
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221 13F-3 0.00000 -0.07890 0.00000 0.02176 0.00000
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222 14F 0 0.18611 0.00000 -1.01188 0.00000 -0.46538
|
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223 14F+1 0.00000 0.21304 0.00000 0.24794 0.00000
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224 14F-1 0.00000 -0.02593 0.00000 0.28452 0.00000
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225 14F+2 -0.01332 0.00000 0.49474 0.00000 0.25539
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226 14F-2 0.23816 0.00000 -1.21753 0.00000 -0.55420
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227 14F+3 0.00000 -0.26309 0.00000 -1.40069 0.00000
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228 14F-3 0.00000 0.00604 0.00000 0.43605 0.00000
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229 15G 0 0.00000 -0.11048 0.00000 -0.01309 0.00000
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230 15G+1 0.11952 0.00000 -0.50010 0.00000 -0.42957
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231 15G-1 -0.10286 0.00000 0.33679 0.00000 0.28365
|
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232 15G+2 0.00000 0.07253 0.00000 0.22021 0.00000
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233 15G-2 0.00000 -0.09388 0.00000 0.06195 0.00000
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234 15G+3 0.11434 0.00000 -0.10481 0.00000 -0.07115
|
|
235 15G-3 0.09785 0.00000 -0.52395 0.00000 -0.47465
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236 15G+4 0.00000 -0.22951 0.00000 -0.40626 0.00000
|
|
237 15G-4 0.00000 -0.08292 0.00000 0.46538 0.00000
|
|
211 212 213 214 215
|
|
V V V V V
|
|
Eigenvalues -- 17.99653 18.24329 18.50117 18.50782 18.53898
|
|
1 1 C 1S 0.00235 -0.02091 0.00737 0.00000 0.02458
|
|
2 2S -0.09619 -0.03872 0.15993 0.00000 0.40333
|
|
3 3S -1.04604 -0.10949 1.39269 0.00000 3.54153
|
|
4 4S 3.21178 -0.33980 -3.32280 0.00000 -8.82874
|
|
5 5S 2.77362 -0.78038 -3.95526 0.00000 -9.39669
|
|
6 6S 0.55563 0.33636 -0.70239 0.00000 -1.71115
|
|
7 7PX -0.10360 0.17268 -0.37133 0.00000 -0.91870
|
|
8 7PY 0.12194 -0.30890 0.21364 0.00000 0.52606
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00242 0.00000
|
|
10 8PX -0.13346 -0.11148 1.06539 0.00000 2.86255
|
|
11 8PY -1.24166 0.05361 -0.73576 0.00000 -1.75902
|
|
12 8PZ 0.00000 0.00000 0.00000 -0.05058 0.00000
|
|
13 9PX 1.47621 -5.32676 3.26659 0.00000 6.63079
|
|
14 9PY 1.46007 10.86825 -1.50259 0.00000 -2.95466
|
|
15 9PZ 0.00000 0.00000 0.00000 0.28647 0.00000
|
|
16 10PX 0.42026 -1.52167 1.48362 0.00000 2.98212
|
|
17 10PY -0.34983 2.65502 -1.13777 0.00000 -2.06264
|
|
18 10PZ 0.00000 0.00000 0.00000 0.06325 0.00000
|
|
19 11PX -0.06508 -0.14337 0.10142 0.00000 0.25960
|
|
20 11PY 0.13864 0.15013 -0.05033 0.00000 -0.13583
|
|
21 11PZ 0.00000 0.00000 0.00000 -0.00223 0.00000
|
|
22 12D 0 0.08565 0.06305 -0.12832 0.00000 -0.32490
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00773 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 -0.00091 0.00000
|
|
25 12D+2 0.67432 -0.02545 0.11078 0.00000 0.15726
|
|
26 12D-2 0.37619 0.26395 -0.15751 0.00000 -0.45201
|
|
27 13D 0 -0.46756 -0.11875 0.60154 0.00000 1.56725
|
|
28 13D+1 0.00000 0.00000 0.00000 -0.00450 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 -0.00015 0.00000
|
|
30 13D+2 -1.50180 0.52822 -0.38971 0.00000 -0.74065
|
|
31 13D-2 -0.87203 -0.79536 0.86208 0.00000 2.28973
|
|
32 14D 0 -0.28197 -0.21062 0.63730 0.00000 1.39163
|
|
33 14D+1 0.00000 0.00000 0.00000 -0.25601 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.12272 0.00000
|
|
35 14D+2 -2.36231 3.52986 -0.95863 0.00000 -1.11317
|
|
36 14D-2 -2.16521 -3.01306 0.70404 0.00000 1.72022
|
|
37 15D 0 -0.07176 -0.07971 0.21205 0.00000 0.45522
|
|
38 15D+1 0.00000 0.00000 0.00000 -0.03312 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.02548 0.00000
|
|
40 15D+2 -0.15242 0.72631 -0.29511 0.00000 -0.50153
|
|
41 15D-2 -0.45941 -0.52944 0.30556 0.00000 0.61516
|
|
42 16F 0 0.00000 0.00000 0.00000 0.01607 0.00000
|
|
43 16F+1 -0.02327 -0.00322 -0.15851 0.00000 -0.42548
|
|
44 16F-1 0.17643 -0.01217 0.11289 0.00000 0.27150
|
|
45 16F+2 0.00000 0.00000 0.00000 -0.01558 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.01242 0.00000
|
|
47 16F+3 -0.32086 -0.05957 -0.11943 0.00000 -0.19769
|
|
48 16F-3 0.18244 -0.00957 -0.24061 0.00000 -0.63526
|
|
49 17F 0 0.00000 0.00000 0.00000 -0.09284 0.00000
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50 17F+1 -0.24549 0.52847 -0.20854 0.00000 -0.31233
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51 17F-1 -0.55067 -0.93031 0.04795 0.00000 0.12257
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52 17F+2 0.00000 0.00000 0.00000 0.06198 0.00000
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53 17F-2 0.00000 0.00000 0.00000 -0.08131 0.00000
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54 17F+3 1.72800 0.49214 0.22188 0.00000 0.10596
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55 17F-3 -0.09110 0.29863 -0.26194 0.00000 -0.55818
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56 18F 0 0.00000 0.00000 0.00000 -0.06478 0.00000
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57 18F+1 -0.13994 0.29925 -0.17216 0.00000 -0.25176
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58 18F-1 -0.12381 -0.47375 0.09576 0.00000 0.14610
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59 18F+2 0.00000 0.00000 0.00000 0.04782 0.00000
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60 18F-2 0.00000 0.00000 0.00000 -0.07590 0.00000
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61 18F+3 0.14028 -0.27888 0.01889 0.00000 -0.11380
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62 18F-3 -0.00735 0.08493 -0.16432 0.00000 -0.28767
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63 19G 0 0.01312 0.06793 -0.03243 0.00000 -0.11449
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64 19G+1 0.00000 0.00000 0.00000 -0.01188 0.00000
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65 19G-1 0.00000 0.00000 0.00000 0.00191 0.00000
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66 19G+2 0.23284 0.06026 0.03916 0.00000 0.10266
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67 19G-2 0.16231 0.10608 -0.04979 0.00000 -0.16318
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68 19G+3 0.00000 0.00000 0.00000 0.01068 0.00000
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69 19G-3 0.00000 0.00000 0.00000 0.00441 0.00000
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70 19G+4 -0.33660 -0.12714 0.05650 0.00000 0.19024
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71 19G-4 0.61811 0.06083 0.12757 0.00000 0.20854
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72 20G 0 -0.05475 0.10979 -0.01286 0.00000 0.11994
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73 20G+1 0.00000 0.00000 0.00000 0.10357 0.00000
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74 20G-1 0.00000 0.00000 0.00000 -0.02553 0.00000
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75 20G+2 0.24025 -0.06365 0.10983 0.00000 0.03886
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76 20G-2 0.13626 0.21433 0.03001 0.00000 0.11386
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77 20G+3 0.00000 0.00000 0.00000 -0.04003 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.06414 0.00000
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79 20G+4 -0.60359 -0.11531 -0.13236 0.00000 -0.13928
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80 20G-4 0.69041 0.13006 0.12568 0.00000 0.08997
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81 21H 0 0.00000 0.00000 0.00000 0.01306 0.00000
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82 21H+1 0.03241 -0.03503 -0.01544 0.00000 -0.07209
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83 21H-1 0.12791 -0.05967 0.03565 0.00000 0.00052
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84 21H+2 0.00000 0.00000 0.00000 -0.01464 0.00000
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85 21H-2 0.00000 0.00000 0.00000 -0.02977 0.00000
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86 21H+3 -0.26901 -0.08655 -0.06069 0.00000 -0.07305
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87 21H-3 0.07626 -0.15144 -0.06454 0.00000 -0.10374
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88 21H+4 0.00000 0.00000 0.00000 0.01243 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00042 0.00000
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90 21H+5 0.23382 0.01876 0.06674 0.00000 0.08715
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91 21H-5 -0.64720 -0.46925 -0.10680 0.00000 -0.15196
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92 2 O 1S 0.00031 0.00764 0.00130 0.00000 0.00352
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93 2S -0.02071 0.05115 0.00313 0.00000 0.01265
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94 3S -0.19927 0.50824 0.03746 0.00000 0.13924
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95 4S 1.30304 -3.14085 -0.16332 0.00000 -0.76529
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96 5S -2.57830 9.47507 -0.01162 0.00000 1.21052
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97 6S -1.60453 3.97928 -0.29977 0.00000 0.06218
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98 7PX -0.02919 -0.05546 0.00004 0.00000 -0.00827
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99 7PY -0.39902 1.29236 0.06849 0.00000 0.28817
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100 7PZ 0.00000 0.00000 0.00000 0.00177 0.00000
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101 8PX 0.11880 0.13210 0.00228 0.00000 0.01356
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102 8PY 0.98968 -2.98828 -0.15096 0.00000 -0.67080
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103 8PZ 0.00000 0.00000 0.00000 -0.00161 0.00000
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104 9PX -0.26776 -0.25288 -0.01052 0.00000 -0.00879
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105 9PY -1.39378 4.62452 0.07599 0.00000 0.75116
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106 9PZ 0.00000 0.00000 0.00000 -0.00831 0.00000
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107 10PX -1.31280 -0.41354 -0.28772 0.00000 -0.50136
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108 10PY -1.89773 4.95946 0.00203 0.00000 0.73728
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109 10PZ 0.00000 0.00000 0.00000 -0.00652 0.00000
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110 11PX -0.12765 0.00789 -0.04823 0.00000 -0.10723
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111 11PY -0.31097 0.46655 -0.04971 0.00000 -0.00026
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112 11PZ 0.00000 0.00000 0.00000 0.00106 0.00000
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113 12D 0 -0.01659 0.06112 0.00019 0.00000 0.01089
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114 12D+1 0.00000 0.00000 0.00000 -0.00046 0.00000
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115 12D-1 0.00000 0.00000 0.00000 -0.00193 0.00000
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116 12D+2 0.00212 0.13995 0.01261 0.00000 0.04376
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117 12D-2 -0.00869 0.00306 0.00770 0.00000 0.02048
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118 13D 0 -0.07841 0.20425 0.01676 0.00000 0.05616
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119 13D+1 0.00000 0.00000 0.00000 -0.00070 0.00000
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120 13D-1 0.00000 0.00000 0.00000 0.00138 0.00000
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121 13D+2 -0.17319 0.30889 0.02122 0.00000 0.08326
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122 13D-2 0.12580 0.04120 0.00553 0.00000 -0.00328
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123 14D 0 0.42335 -0.98837 -0.02037 0.00000 -0.18644
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124 14D+1 0.00000 0.00000 0.00000 0.00019 0.00000
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|
125 14D-1 0.00000 0.00000 0.00000 -0.01128 0.00000
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126 14D+2 0.89545 -1.53535 -0.05196 0.00000 -0.35317
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127 14D-2 -0.51060 -0.16723 -0.05913 0.00000 -0.06068
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128 15D 0 0.37829 -0.89819 -0.03547 0.00000 -0.20424
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129 15D+1 0.00000 0.00000 0.00000 -0.00512 0.00000
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130 15D-1 0.00000 0.00000 0.00000 -0.00677 0.00000
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|
131 15D+2 0.78857 -1.52326 -0.04347 0.00000 -0.33715
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|
132 15D-2 -0.89188 -0.21857 -0.20997 0.00000 -0.34648
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133 16F 0 0.00000 0.00000 0.00000 -0.04266 0.00000
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134 16F+1 -0.06956 0.00222 -0.08260 0.00000 -0.07601
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|
135 16F-1 0.12315 -0.46545 -0.05266 0.00000 -0.18778
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136 16F+2 0.00000 0.00000 0.00000 0.03688 0.00000
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|
137 16F-2 0.00000 0.00000 0.00000 -0.00770 0.00000
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|
138 16F+3 0.20820 0.07771 -0.01345 0.00000 -0.09050
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139 16F-3 0.24014 -0.30590 0.01726 0.00000 0.02660
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140 17F 0 0.00000 0.00000 0.00000 0.02764 0.00000
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|
141 17F+1 0.04847 0.00425 0.04845 0.00000 0.04177
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|
142 17F-1 0.01398 0.19090 0.03497 0.00000 0.10971
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143 17F+2 0.00000 0.00000 0.00000 -0.01922 0.00000
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144 17F-2 0.00000 0.00000 0.00000 0.00606 0.00000
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145 17F+3 -0.01983 -0.03696 0.01295 0.00000 0.05053
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146 17F-3 0.10048 0.16630 0.00164 0.00000 -0.02048
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147 18F 0 0.00000 0.00000 0.00000 -0.00243 0.00000
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148 18F+1 0.10823 -0.00472 0.01231 0.00000 0.02155
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149 18F-1 0.28841 -0.53801 -0.04308 0.00000 -0.17729
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150 18F+2 0.00000 0.00000 0.00000 0.01178 0.00000
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151 18F-2 0.00000 0.00000 0.00000 0.00074 0.00000
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152 18F+3 0.58078 0.11905 0.09215 0.00000 0.10300
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153 18F-3 0.57358 -0.53660 -0.02226 0.00000 -0.16726
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154 19G 0 0.07657 -0.11233 -0.78331 0.00000 0.30283
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155 19G+1 0.00000 0.00000 0.00000 1.07244 0.00000
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156 19G-1 0.00000 0.00000 0.00000 -0.01655 0.00000
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157 19G+2 0.00049 -0.10502 0.69794 0.00000 -0.31464
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158 19G-2 -0.07575 -0.15271 0.06767 0.00000 0.20100
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159 19G+3 0.00000 0.00000 0.00000 -0.39522 0.00000
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160 19G-3 0.00000 0.00000 0.00000 0.01910 0.00000
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161 19G+4 0.16654 -0.02158 -0.14692 0.00000 -0.05484
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162 19G-4 -0.08248 -0.00702 -0.05544 0.00000 -0.11360
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163 20G 0 -0.05879 0.10935 0.32877 0.00000 -0.10840
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164 20G+1 0.00000 0.00000 0.00000 -0.44270 0.00000
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165 20G-1 0.00000 0.00000 0.00000 0.00745 0.00000
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166 20G+2 -0.10553 0.11127 -0.28554 0.00000 0.14186
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167 20G-2 0.08447 0.05718 -0.03038 0.00000 -0.09664
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168 20G+3 0.00000 0.00000 0.00000 0.15840 0.00000
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169 20G-3 0.00000 0.00000 0.00000 -0.00197 0.00000
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170 20G+4 -0.38308 -0.03119 0.02780 0.00000 -0.00528
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|
171 20G-4 0.36541 0.06635 0.05849 0.00000 0.06791
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|
172 21H 0 0.00000 0.00000 0.00000 0.00042 0.00000
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|
173 21H+1 -0.00413 0.00104 0.00943 0.00000 0.02232
|
|
174 21H-1 0.01259 0.01648 0.01237 0.00000 -0.01757
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|
175 21H+2 0.00000 0.00000 0.00000 -0.00027 0.00000
|
|
176 21H-2 0.00000 0.00000 0.00000 -0.02425 0.00000
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177 21H+3 -0.05573 -0.00708 0.01053 0.00000 0.03158
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|
178 21H-3 -0.03617 -0.00488 -0.03734 0.00000 -0.03745
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179 21H+4 0.00000 0.00000 0.00000 -0.00484 0.00000
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180 21H-4 0.00000 0.00000 0.00000 0.00930 0.00000
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|
181 21H+5 -0.39835 -0.09205 -0.06031 0.00000 -0.07158
|
|
182 21H-5 -0.14359 -0.10027 -0.04076 0.00000 -0.08715
|
|
183 3 H 1S 0.00367 0.07820 0.09674 0.00000 0.27083
|
|
184 2S 0.17365 1.03016 -1.55041 0.00000 -3.80829
|
|
185 3S -1.48832 -9.42572 6.06445 0.00000 13.54358
|
|
186 4S -0.55208 -2.98877 2.72004 0.00000 5.93448
|
|
187 5S -0.12476 -0.18501 0.09277 0.00000 0.25673
|
|
188 6PX 0.39884 0.32380 -0.03505 0.00000 -0.06042
|
|
189 6PY 0.76741 0.46806 0.10454 0.00000 0.14173
|
|
190 6PZ 0.00000 0.00000 0.00000 -0.07662 0.00000
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|
191 7PX -0.30446 -0.07519 -0.50868 0.00000 -1.30803
|
|
192 7PY -0.77986 -0.94580 0.28524 0.00000 0.76014
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193 7PZ 0.00000 0.00000 0.00000 0.14681 0.00000
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194 8PX -2.41418 -4.70915 3.03025 0.00000 7.53906
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|
195 8PY -1.64102 3.41330 -2.71059 0.00000 -5.55689
|
|
196 8PZ 0.00000 0.00000 0.00000 -0.39051 0.00000
|
|
197 9PX -0.67205 -1.55857 1.35239 0.00000 3.15205
|
|
198 9PY -0.30190 1.27929 -1.09010 0.00000 -2.34552
|
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199 9PZ 0.00000 0.00000 0.00000 -0.10138 0.00000
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|
200 10D 0 -0.03410 -0.24709 0.27812 0.00000 0.63145
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201 10D+1 0.00000 0.00000 0.00000 0.04138 0.00000
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202 10D-1 0.00000 0.00000 0.00000 -0.05251 0.00000
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|
203 10D+2 0.67983 0.15619 -0.08492 0.00000 -0.38566
|
|
204 10D-2 0.21098 -0.31043 0.46709 0.00000 1.06252
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205 11D 0 0.12270 0.80275 -0.70855 0.00000 -1.64249
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206 11D+1 0.00000 0.00000 0.00000 -0.09021 0.00000
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207 11D-1 0.00000 0.00000 0.00000 0.10687 0.00000
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|
208 11D+2 -2.30050 -0.89731 0.12090 0.00000 0.85734
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209 11D-2 -0.68340 0.91168 -1.25430 0.00000 -2.81484
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210 12D 0 0.12811 0.74042 -0.61153 0.00000 -1.40516
|
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211 12D+1 0.00000 0.00000 0.00000 -0.13700 0.00000
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212 12D-1 0.00000 0.00000 0.00000 0.12734 0.00000
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|
213 12D+2 -1.17368 -0.22706 0.16406 0.00000 0.72797
|
|
214 12D-2 -0.11462 1.11365 -1.02474 0.00000 -2.36541
|
|
215 13F 0 0.00000 0.00000 0.00000 -0.00774 0.00000
|
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216 13F+1 0.10892 0.15907 -0.09459 0.00000 -0.27401
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217 13F-1 0.13603 -0.06282 0.08563 0.00000 0.20445
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218 13F+2 0.00000 0.00000 0.00000 -0.00087 0.00000
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219 13F-2 0.00000 0.00000 0.00000 -0.00661 0.00000
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|
220 13F+3 -0.61594 -0.22682 -0.11237 0.00000 -0.15659
|
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221 13F-3 0.14907 0.19390 -0.16373 0.00000 -0.43511
|
|
222 14F 0 0.00000 0.00000 0.00000 0.06707 0.00000
|
|
223 14F+1 0.18182 0.26223 -0.29548 0.00000 -0.71715
|
|
224 14F-1 0.15097 -0.14849 0.25217 0.00000 0.51084
|
|
225 14F+2 0.00000 0.00000 0.00000 0.01556 0.00000
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226 14F-2 0.00000 0.00000 0.00000 0.08287 0.00000
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227 14F+3 -0.89272 0.02346 -0.23205 0.00000 -0.36065
|
|
228 14F-3 0.32017 0.24292 -0.42449 0.00000 -1.15389
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229 15G 0 -0.02295 -0.09343 0.11699 0.00000 0.28262
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230 15G+1 0.00000 0.00000 0.00000 0.00943 0.00000
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|
231 15G-1 0.00000 0.00000 0.00000 -0.01986 0.00000
|
|
232 15G+2 0.23492 0.06931 -0.03473 0.00000 -0.15657
|
|
233 15G-2 0.07276 -0.12950 0.16890 0.00000 0.39995
|
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234 15G+3 0.00000 0.00000 0.00000 0.02044 0.00000
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|
235 15G-3 0.00000 0.00000 0.00000 0.00019 0.00000
|
|
236 15G+4 -0.44649 -0.06457 -0.20876 0.00000 -0.47445
|
|
237 15G-4 0.49875 0.13689 -0.11879 0.00000 -0.39785
|
|
216 217 218 219 220
|
|
V V V V V
|
|
Eigenvalues -- 18.82840 18.83699 19.04905 19.05942 19.31859
|
|
1 1 C 1S 0.00000 0.00535 0.00000 -0.00995 0.00000
|
|
2 2S 0.00000 0.10078 0.00000 0.05986 0.00000
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|
3 3S 0.00000 0.82941 0.00000 0.48847 0.00000
|
|
4 4S 0.00000 -1.99073 0.00000 -0.62450 0.00000
|
|
5 5S 0.00000 -1.60997 0.00000 -2.02312 0.00000
|
|
6 6S 0.00000 -0.40396 0.00000 -0.25874 0.00000
|
|
7 7PX 0.00000 -0.23214 0.00000 -0.11636 0.00000
|
|
8 7PY 0.00000 0.14548 0.00000 0.07080 0.00000
|
|
9 7PZ -0.01092 0.00000 0.00540 0.00000 0.01377
|
|
10 8PX 0.00000 0.62148 0.00000 0.15244 0.00000
|
|
11 8PY 0.00000 -0.37154 0.00000 -0.27929 0.00000
|
|
12 8PZ 0.12414 0.00000 -0.03995 0.00000 -0.03231
|
|
13 9PX 0.00000 1.80662 0.00000 1.96742 0.00000
|
|
14 9PY 0.00000 -1.07991 0.00000 -0.74818 0.00000
|
|
15 9PZ -0.49769 0.00000 0.24996 0.00000 -0.07791
|
|
16 10PX 0.00000 0.71928 0.00000 0.99029 0.00000
|
|
17 10PY 0.00000 -0.48311 0.00000 -0.77332 0.00000
|
|
18 10PZ -0.08847 0.00000 0.16297 0.00000 -0.02119
|
|
19 11PX 0.00000 0.09351 0.00000 0.01149 0.00000
|
|
20 11PY 0.00000 -0.05693 0.00000 -0.01367 0.00000
|
|
21 11PZ 0.00283 0.00000 -0.00780 0.00000 0.00285
|
|
22 12D 0 0.00000 -0.10530 0.00000 -0.05419 0.00000
|
|
23 12D+1 -0.02478 0.00000 -0.00720 0.00000 0.01353
|
|
24 12D-1 0.01466 0.00000 0.01182 0.00000 0.00189
|
|
25 12D+2 0.00000 0.02522 0.00000 0.06752 0.00000
|
|
26 12D-2 0.00000 -0.15612 0.00000 -0.03798 0.00000
|
|
27 13D 0 0.00000 0.40422 0.00000 0.17035 0.00000
|
|
28 13D+1 0.01448 0.00000 0.01907 0.00000 -0.01315
|
|
29 13D-1 -0.01858 0.00000 -0.01919 0.00000 0.02642
|
|
30 13D+2 0.00000 -0.16127 0.00000 -0.18664 0.00000
|
|
31 13D-2 0.00000 0.60567 0.00000 0.21215 0.00000
|
|
32 14D 0 0.00000 0.22317 0.00000 0.40453 0.00000
|
|
33 14D+1 0.48404 0.00000 -0.25972 0.00000 -0.54308
|
|
34 14D-1 -0.34578 0.00000 0.09049 0.00000 0.11894
|
|
35 14D+2 0.00000 -0.68944 0.00000 -0.97065 0.00000
|
|
36 14D-2 0.00000 0.36440 0.00000 0.37802 0.00000
|
|
37 15D 0 0.00000 0.07865 0.00000 0.16491 0.00000
|
|
38 15D+1 0.03442 0.00000 -0.11265 0.00000 -0.10063
|
|
39 15D-1 -0.04704 0.00000 0.08568 0.00000 0.01435
|
|
40 15D+2 0.00000 -0.28514 0.00000 -0.27748 0.00000
|
|
41 15D-2 0.00000 0.09995 0.00000 0.28062 0.00000
|
|
42 16F 0 -0.01567 0.00000 -0.01271 0.00000 0.01491
|
|
43 16F+1 0.00000 -0.06709 0.00000 -0.05408 0.00000
|
|
44 16F-1 0.00000 0.06292 0.00000 0.04390 0.00000
|
|
45 16F+2 -0.00396 0.00000 -0.00913 0.00000 0.02728
|
|
46 16F-2 -0.03804 0.00000 -0.00879 0.00000 -0.04613
|
|
47 16F+3 0.00000 -0.06171 0.00000 -0.08569 0.00000
|
|
48 16F-3 0.00000 -0.14829 0.00000 -0.06266 0.00000
|
|
49 17F 0 0.11199 0.00000 -0.01301 0.00000 0.01484
|
|
50 17F+1 0.00000 -0.22737 0.00000 -0.16183 0.00000
|
|
51 17F-1 0.00000 0.09689 0.00000 0.01836 0.00000
|
|
52 17F+2 -0.05458 0.00000 0.04961 0.00000 -0.02882
|
|
53 17F-2 0.20971 0.00000 0.00504 0.00000 0.44344
|
|
54 17F+3 0.00000 0.05887 0.00000 0.26036 0.00000
|
|
55 17F-3 0.00000 -0.19990 0.00000 -0.18889 0.00000
|
|
56 18F 0 0.09774 0.00000 -0.15728 0.00000 0.00631
|
|
57 18F+1 0.00000 -0.09023 0.00000 -0.26605 0.00000
|
|
58 18F-1 0.00000 0.02897 0.00000 0.08947 0.00000
|
|
59 18F+2 0.00006 0.00000 0.15531 0.00000 0.02528
|
|
60 18F-2 0.16725 0.00000 -0.11509 0.00000 0.34428
|
|
61 18F+3 0.00000 0.18224 0.00000 0.17576 0.00000
|
|
62 18F-3 0.00000 0.00197 0.00000 -0.22272 0.00000
|
|
63 19G 0 0.00000 -0.05370 0.00000 -0.02434 0.00000
|
|
64 19G+1 -0.01795 0.00000 -0.01053 0.00000 0.00206
|
|
65 19G-1 0.00746 0.00000 -0.01295 0.00000 0.00698
|
|
66 19G+2 0.00000 0.01169 0.00000 0.02050 0.00000
|
|
67 19G-2 0.00000 -0.07559 0.00000 -0.04780 0.00000
|
|
68 19G+3 0.01895 0.00000 0.01187 0.00000 0.04354
|
|
69 19G-3 -0.00385 0.00000 0.01952 0.00000 -0.00297
|
|
70 19G+4 0.00000 0.09042 0.00000 0.01467 0.00000
|
|
71 19G-4 0.00000 0.06829 0.00000 0.10515 0.00000
|
|
72 20G 0 0.00000 0.03248 0.00000 -0.01792 0.00000
|
|
73 20G+1 -0.13467 0.00000 0.05778 0.00000 0.13196
|
|
74 20G-1 0.20297 0.00000 0.03912 0.00000 -0.00920
|
|
75 20G+2 0.00000 0.03043 0.00000 0.12738 0.00000
|
|
76 20G-2 0.00000 0.20045 0.00000 0.06972 0.00000
|
|
77 20G+3 -0.05563 0.00000 -0.08336 0.00000 0.40141
|
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78 20G-3 -0.29691 0.00000 0.00068 0.00000 -0.05215
|
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79 20G+4 0.00000 -0.11745 0.00000 -0.13301 0.00000
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|
80 20G-4 0.00000 -0.08998 0.00000 0.15265 0.00000
|
|
81 21H 0 0.04000 0.00000 -0.01609 0.00000 0.01007
|
|
82 21H+1 0.00000 0.05266 0.00000 0.00468 0.00000
|
|
83 21H-1 0.00000 0.00776 0.00000 0.01287 0.00000
|
|
84 21H+2 0.07338 0.00000 -0.02899 0.00000 0.03166
|
|
85 21H-2 -0.04509 0.00000 -0.02096 0.00000 -0.04609
|
|
86 21H+3 0.00000 0.12467 0.00000 -0.06493 0.00000
|
|
87 21H-3 0.00000 -0.00619 0.00000 -0.00010 0.00000
|
|
88 21H+4 -0.09731 0.00000 0.06298 0.00000 -0.01778
|
|
89 21H-4 0.05647 0.00000 -0.02423 0.00000 -0.03630
|
|
90 21H+5 0.00000 -0.05792 0.00000 0.04568 0.00000
|
|
91 21H-5 0.00000 0.05108 0.00000 -0.10761 0.00000
|
|
92 2 O 1S 0.00000 -0.00085 0.00000 0.00078 0.00000
|
|
93 2S 0.00000 -0.00013 0.00000 -0.00358 0.00000
|
|
94 3S 0.00000 -0.01069 0.00000 -0.01802 0.00000
|
|
95 4S 0.00000 0.10837 0.00000 0.08873 0.00000
|
|
96 5S 0.00000 -0.52888 0.00000 -0.38332 0.00000
|
|
97 6S 0.00000 -0.17504 0.00000 -0.42802 0.00000
|
|
98 7PX 0.00000 -0.00012 0.00000 0.00700 0.00000
|
|
99 7PY 0.00000 -0.04800 0.00000 -0.02441 0.00000
|
|
100 7PZ -0.00125 0.00000 0.00710 0.00000 0.01888
|
|
101 8PX 0.00000 -0.00787 0.00000 -0.01135 0.00000
|
|
102 8PY 0.00000 0.11612 0.00000 0.05979 0.00000
|
|
103 8PZ 0.00135 0.00000 -0.01370 0.00000 -0.03944
|
|
104 9PX 0.00000 0.06078 0.00000 0.00017 0.00000
|
|
105 9PY 0.00000 -0.19608 0.00000 -0.15978 0.00000
|
|
106 9PZ 0.01916 0.00000 0.00699 0.00000 0.04227
|
|
107 10PX 0.00000 -0.09015 0.00000 -0.15709 0.00000
|
|
108 10PY 0.00000 -0.11101 0.00000 -0.24911 0.00000
|
|
109 10PZ -0.03236 0.00000 0.00927 0.00000 0.11125
|
|
110 11PX 0.00000 -0.05069 0.00000 -0.00752 0.00000
|
|
111 11PY 0.00000 0.00024 0.00000 -0.06708 0.00000
|
|
112 11PZ -0.00621 0.00000 0.00834 0.00000 0.00815
|
|
113 12D 0 0.00000 -0.00450 0.00000 -0.02320 0.00000
|
|
114 12D+1 0.00258 0.00000 0.01033 0.00000 -0.10928
|
|
115 12D-1 0.00687 0.00000 -0.00449 0.00000 -0.02828
|
|
116 12D+2 0.00000 -0.00186 0.00000 -0.00406 0.00000
|
|
117 12D-2 0.00000 0.01930 0.00000 0.00586 0.00000
|
|
118 13D 0 0.00000 -0.00736 0.00000 0.00640 0.00000
|
|
119 13D+1 0.00282 0.00000 -0.00327 0.00000 0.01225
|
|
120 13D-1 0.00066 0.00000 0.00189 0.00000 0.00511
|
|
121 13D+2 0.00000 -0.00330 0.00000 -0.00030 0.00000
|
|
122 13D-2 0.00000 -0.00700 0.00000 0.00732 0.00000
|
|
123 14D 0 0.00000 0.04260 0.00000 0.05713 0.00000
|
|
124 14D+1 -0.02617 0.00000 -0.01207 0.00000 0.20239
|
|
125 14D-1 -0.00360 0.00000 -0.00432 0.00000 0.03607
|
|
126 14D+2 0.00000 -0.01172 0.00000 0.05169 0.00000
|
|
127 14D-2 0.00000 0.00707 0.00000 -0.05481 0.00000
|
|
128 15D 0 0.00000 -0.01604 0.00000 0.03551 0.00000
|
|
129 15D+1 0.01670 0.00000 -0.00062 0.00000 0.51683
|
|
130 15D-1 -0.03622 0.00000 -0.00632 0.00000 0.09712
|
|
131 15D+2 0.00000 0.00452 0.00000 0.08061 0.00000
|
|
132 15D-2 0.00000 -0.09798 0.00000 -0.15171 0.00000
|
|
133 16F 0 -0.22028 0.00000 1.03684 0.00000 -0.01940
|
|
134 16F+1 0.00000 -0.36529 0.00000 1.23055 0.00000
|
|
135 16F-1 0.00000 0.07061 0.00000 -0.01929 0.00000
|
|
136 16F+2 0.16045 0.00000 -0.79509 0.00000 0.03898
|
|
137 16F-2 -0.07471 0.00000 0.00726 0.00000 0.39921
|
|
138 16F+3 0.00000 0.02937 0.00000 -0.33397 0.00000
|
|
139 16F-3 0.00000 -0.03453 0.00000 0.00274 0.00000
|
|
140 17F 0 0.14964 0.00000 -0.75779 0.00000 0.02114
|
|
141 17F+1 0.00000 0.24622 0.00000 -0.90370 0.00000
|
|
142 17F-1 0.00000 -0.04544 0.00000 0.01683 0.00000
|
|
143 17F+2 -0.11010 0.00000 0.58289 0.00000 -0.02208
|
|
144 17F-2 0.04432 0.00000 -0.00192 0.00000 -0.32951
|
|
145 17F+3 0.00000 -0.02958 0.00000 0.24723 0.00000
|
|
146 17F-3 0.00000 0.00607 0.00000 0.01127 0.00000
|
|
147 18F 0 0.06393 0.00000 0.31407 0.00000 -0.04326
|
|
148 18F+1 0.00000 0.05115 0.00000 0.40551 0.00000
|
|
149 18F-1 0.00000 0.02022 0.00000 0.03087 0.00000
|
|
150 18F+2 -0.01634 0.00000 -0.22729 0.00000 -0.05937
|
|
151 18F-2 -0.03370 0.00000 0.00187 0.00000 0.77980
|
|
152 18F+3 0.00000 0.02310 0.00000 -0.00299 0.00000
|
|
153 18F-3 0.00000 -0.05130 0.00000 0.04800 0.00000
|
|
154 19G 0 0.00000 0.05929 0.00000 0.00791 0.00000
|
|
155 19G+1 -0.04490 0.00000 0.04596 0.00000 0.39327
|
|
156 19G-1 -0.76016 0.00000 -0.16725 0.00000 0.06095
|
|
157 19G+2 0.00000 0.02009 0.00000 0.07134 0.00000
|
|
158 19G-2 0.00000 -1.00854 0.00000 -0.30048 0.00000
|
|
159 19G+3 -0.02342 0.00000 0.00792 0.00000 1.06790
|
|
160 19G-3 0.84479 0.00000 0.18166 0.00000 0.11798
|
|
161 19G+4 0.00000 -0.09432 0.00000 0.06459 0.00000
|
|
162 19G-4 0.00000 0.38314 0.00000 0.06454 0.00000
|
|
163 20G 0 0.00000 -0.03005 0.00000 -0.00376 0.00000
|
|
164 20G+1 0.02349 0.00000 -0.02920 0.00000 -0.28574
|
|
165 20G-1 0.41322 0.00000 0.08167 0.00000 -0.03937
|
|
166 20G+2 0.00000 -0.00877 0.00000 -0.04629 0.00000
|
|
167 20G-2 0.00000 0.54431 0.00000 0.15804 0.00000
|
|
168 20G+3 0.01843 0.00000 -0.01317 0.00000 -0.76723
|
|
169 20G-3 -0.44239 0.00000 -0.07799 0.00000 -0.08419
|
|
170 20G+4 0.00000 0.06630 0.00000 -0.07069 0.00000
|
|
171 20G-4 0.00000 -0.20290 0.00000 0.00782 0.00000
|
|
172 21H 0 -0.07824 0.00000 0.00420 0.00000 0.00209
|
|
173 21H+1 0.00000 -0.05646 0.00000 -0.00144 0.00000
|
|
174 21H-1 0.00000 -0.00096 0.00000 0.00228 0.00000
|
|
175 21H+2 -0.05144 0.00000 0.00010 0.00000 0.00917
|
|
176 21H-2 -0.00388 0.00000 -0.01450 0.00000 -0.09327
|
|
177 21H+3 0.00000 -0.11691 0.00000 -0.00852 0.00000
|
|
178 21H-3 0.00000 -0.00515 0.00000 -0.01750 0.00000
|
|
179 21H+4 0.10717 0.00000 -0.01703 0.00000 0.02857
|
|
180 21H-4 0.00056 0.00000 -0.00717 0.00000 -0.15789
|
|
181 21H+5 0.00000 0.05279 0.00000 -0.04753 0.00000
|
|
182 21H-5 0.00000 -0.00076 0.00000 -0.03879 0.00000
|
|
183 3 H 1S 0.00000 0.02524 0.00000 -0.01082 0.00000
|
|
184 2S 0.00000 -0.85766 0.00000 -0.48676 0.00000
|
|
185 3S 0.00000 3.26805 0.00000 3.17056 0.00000
|
|
186 4S 0.00000 1.32160 0.00000 1.25149 0.00000
|
|
187 5S 0.00000 0.09426 0.00000 0.00925 0.00000
|
|
188 6PX 0.00000 -0.19539 0.00000 -0.07852 0.00000
|
|
189 6PY 0.00000 -0.09899 0.00000 0.07519 0.00000
|
|
190 6PZ 0.00850 0.00000 -0.14013 0.00000 -0.02757
|
|
191 7PX 0.00000 0.02574 0.00000 -0.03531 0.00000
|
|
192 7PY 0.00000 0.39288 0.00000 0.06985 0.00000
|
|
193 7PZ -0.07241 0.00000 0.24868 0.00000 0.03432
|
|
194 8PX 0.00000 1.55819 0.00000 1.00443 0.00000
|
|
195 8PY 0.00000 -1.66740 0.00000 -1.59633 0.00000
|
|
196 8PZ 0.70698 0.00000 -0.37761 0.00000 0.01415
|
|
197 9PX 0.00000 0.58220 0.00000 0.42018 0.00000
|
|
198 9PY 0.00000 -0.69086 0.00000 -0.50962 0.00000
|
|
199 9PZ 0.15925 0.00000 -0.25096 0.00000 -0.04391
|
|
200 10D 0 0.00000 0.13455 0.00000 0.09350 0.00000
|
|
201 10D+1 -0.08683 0.00000 -0.00239 0.00000 0.02117
|
|
202 10D-1 0.07417 0.00000 -0.03518 0.00000 0.04994
|
|
203 10D+2 0.00000 -0.01199 0.00000 0.04631 0.00000
|
|
204 10D-2 0.00000 0.22617 0.00000 0.17870 0.00000
|
|
205 11D 0 0.00000 -0.42373 0.00000 -0.28823 0.00000
|
|
206 11D+1 0.24403 0.00000 0.03588 0.00000 -0.02469
|
|
207 11D-1 -0.23003 0.00000 0.05367 0.00000 -0.13236
|
|
208 11D+2 0.00000 0.20873 0.00000 -0.19545 0.00000
|
|
209 11D-2 0.00000 -0.68186 0.00000 -0.59209 0.00000
|
|
210 12D 0 0.00000 -0.31186 0.00000 -0.18473 0.00000
|
|
211 12D+1 0.28269 0.00000 -0.17340 0.00000 -0.03213
|
|
212 12D-1 -0.11047 0.00000 0.21859 0.00000 0.06913
|
|
213 12D+2 0.00000 -0.09980 0.00000 -0.17377 0.00000
|
|
214 12D-2 0.00000 -0.56898 0.00000 -0.35476 0.00000
|
|
215 13F 0 -0.02799 0.00000 -0.01735 0.00000 -0.03782
|
|
216 13F+1 0.00000 -0.11555 0.00000 -0.04147 0.00000
|
|
217 13F-1 0.00000 0.04501 0.00000 0.05106 0.00000
|
|
218 13F+2 -0.04833 0.00000 0.00850 0.00000 -0.01336
|
|
219 13F-2 -0.03381 0.00000 -0.02053 0.00000 -0.01873
|
|
220 13F+3 0.00000 0.02301 0.00000 -0.09976 0.00000
|
|
221 13F-3 0.00000 -0.17294 0.00000 -0.06144 0.00000
|
|
222 14F 0 -0.07351 0.00000 0.05801 0.00000 0.04710
|
|
223 14F+1 0.00000 -0.12219 0.00000 -0.05473 0.00000
|
|
224 14F-1 0.00000 0.13998 0.00000 0.10186 0.00000
|
|
225 14F+2 0.08130 0.00000 0.06544 0.00000 -0.03316
|
|
226 14F-2 -0.11958 0.00000 0.09268 0.00000 -0.03075
|
|
227 14F+3 0.00000 -0.15642 0.00000 -0.16582 0.00000
|
|
228 14F-3 0.00000 -0.16727 0.00000 -0.07186 0.00000
|
|
229 15G 0 0.00000 0.07978 0.00000 0.03497 0.00000
|
|
230 15G+1 -0.01361 0.00000 0.00264 0.00000 0.00573
|
|
231 15G-1 0.01552 0.00000 -0.02430 0.00000 -0.00152
|
|
232 15G+2 0.00000 -0.04077 0.00000 0.01547 0.00000
|
|
233 15G-2 0.00000 0.09387 0.00000 0.06019 0.00000
|
|
234 15G+3 -0.04265 0.00000 0.04805 0.00000 -0.03118
|
|
235 15G-3 -0.02785 0.00000 -0.00756 0.00000 -0.01807
|
|
236 15G+4 0.00000 -0.09226 0.00000 -0.08302 0.00000
|
|
237 15G-4 0.00000 -0.09315 0.00000 0.00267 0.00000
|
|
221 222 223 224 225
|
|
V V V V V
|
|
Eigenvalues -- 19.36214 19.45458 19.60022 19.61012 19.76425
|
|
1 1 C 1S -0.00301 0.00000 -0.06293 0.05334 0.00000
|
|
2 2S 0.03329 0.00000 0.05133 -0.02640 0.00000
|
|
3 3S 0.22646 0.00000 0.13556 0.02180 0.00000
|
|
4 4S -0.20627 0.00000 1.73952 -2.11973 0.00000
|
|
5 5S -0.90877 0.00000 0.64727 1.33295 0.00000
|
|
6 6S -0.24395 0.00000 0.03829 0.29443 0.00000
|
|
7 7PX -0.02346 0.00000 0.05787 0.04635 0.00000
|
|
8 7PY 0.03259 0.00000 0.06518 -0.00516 0.00000
|
|
9 7PZ 0.00000 0.13569 0.00000 0.00000 -0.01682
|
|
10 8PX -0.21879 0.00000 -0.19957 -0.25390 0.00000
|
|
11 8PY 0.33404 0.00000 -1.38253 0.62306 0.00000
|
|
12 8PZ 0.00000 -0.42776 0.00000 0.00000 0.02376
|
|
13 9PX 1.50926 0.00000 -3.19323 1.55545 0.00000
|
|
14 9PY -2.55461 0.00000 6.04767 -1.89828 0.00000
|
|
15 9PZ 0.00000 -0.73222 0.00000 0.00000 0.13443
|
|
16 10PX 0.88965 0.00000 -1.63615 0.01711 0.00000
|
|
17 10PY -1.11786 0.00000 2.72407 -1.29141 0.00000
|
|
18 10PZ 0.00000 -0.35352 0.00000 0.00000 -0.11582
|
|
19 11PX 0.06796 0.00000 -0.09262 -0.03526 0.00000
|
|
20 11PY -0.05372 0.00000 0.08310 -0.01143 0.00000
|
|
21 11PZ 0.00000 -0.02743 0.00000 0.00000 0.01930
|
|
22 12D 0 -0.07275 0.00000 -0.10050 0.04452 0.00000
|
|
23 12D+1 0.00000 -0.00462 0.00000 0.00000 -0.09381
|
|
24 12D-1 0.00000 -0.09034 0.00000 0.00000 -0.01331
|
|
25 12D+2 0.04808 0.00000 -0.12822 0.24504 0.00000
|
|
26 12D-2 -0.12021 0.00000 -0.12379 -0.03482 0.00000
|
|
27 13D 0 0.13040 0.00000 -0.05531 0.17941 0.00000
|
|
28 13D+1 0.00000 -0.00420 0.00000 0.00000 0.12010
|
|
29 13D-1 0.00000 0.59316 0.00000 0.00000 0.01622
|
|
30 13D+2 -0.09247 0.00000 -0.04074 -0.16628 0.00000
|
|
31 13D-2 0.34052 0.00000 0.41758 0.54813 0.00000
|
|
32 14D 0 0.70764 0.00000 -0.15125 -0.38722 0.00000
|
|
33 14D+1 0.00000 0.23174 0.00000 0.00000 0.23326
|
|
34 14D-1 0.00000 0.06083 0.00000 0.00000 0.00804
|
|
35 14D+2 -1.26654 0.00000 2.16033 -1.94094 0.00000
|
|
36 14D-2 0.99946 0.00000 -1.84198 -0.04921 0.00000
|
|
37 15D 0 0.14017 0.00000 0.03653 -0.17709 0.00000
|
|
38 15D+1 0.00000 0.04113 0.00000 0.00000 0.00983
|
|
39 15D-1 0.00000 0.21371 0.00000 0.00000 -0.04117
|
|
40 15D+2 -0.47910 0.00000 0.79789 -0.25159 0.00000
|
|
41 15D-2 0.23713 0.00000 -0.30681 0.29643 0.00000
|
|
42 16F 0 0.00000 0.15977 0.00000 0.00000 0.01522
|
|
43 16F+1 0.02405 0.00000 0.02242 0.05114 0.00000
|
|
44 16F-1 0.01144 0.00000 0.05178 0.02114 0.00000
|
|
45 16F+2 0.00000 0.22115 0.00000 0.00000 0.00052
|
|
46 16F-2 0.00000 -0.01254 0.00000 0.00000 0.11804
|
|
47 16F+3 0.09441 0.00000 0.14791 0.09234 0.00000
|
|
48 16F-3 -0.07188 0.00000 0.03394 -0.02709 0.00000
|
|
49 17F 0 0.00000 0.04041 0.00000 0.00000 -0.09590
|
|
50 17F+1 -0.24376 0.00000 0.09067 -0.14579 0.00000
|
|
51 17F-1 -0.03406 0.00000 -0.24692 0.00700 0.00000
|
|
52 17F+2 0.00000 -0.02976 0.00000 0.00000 -0.01448
|
|
53 17F-2 0.00000 0.02764 0.00000 0.00000 -0.72378
|
|
54 17F+3 -0.16310 0.00000 0.19059 0.53998 0.00000
|
|
55 17F-3 0.16459 0.00000 -0.34096 -0.00305 0.00000
|
|
56 18F 0 0.00000 0.03310 0.00000 0.00000 0.05200
|
|
57 18F+1 -0.16550 0.00000 0.18497 -0.07491 0.00000
|
|
58 18F-1 -0.05640 0.00000 -0.36887 0.21303 0.00000
|
|
59 18F+2 0.00000 -0.04005 0.00000 0.00000 0.06909
|
|
60 18F-2 0.00000 -0.00468 0.00000 0.00000 0.07319
|
|
61 18F+3 0.07425 0.00000 -0.05995 0.08149 0.00000
|
|
62 18F-3 0.24010 0.00000 -0.09687 -0.07596 0.00000
|
|
63 19G 0 -0.06300 0.00000 -0.03142 0.01568 0.00000
|
|
64 19G+1 0.00000 -0.00236 0.00000 0.00000 -0.08104
|
|
65 19G-1 0.00000 -0.04084 0.00000 0.00000 -0.01490
|
|
66 19G+2 -0.01781 0.00000 0.03637 0.06325 0.00000
|
|
67 19G-2 -0.05567 0.00000 -0.07417 0.01979 0.00000
|
|
68 19G+3 0.00000 -0.00944 0.00000 0.00000 -0.20768
|
|
69 19G-3 0.00000 -0.04268 0.00000 0.00000 0.02809
|
|
70 19G+4 0.10326 0.00000 -0.09088 -0.01756 0.00000
|
|
71 19G-4 0.04516 0.00000 0.01740 0.02049 0.00000
|
|
72 20G 0 -0.29308 0.00000 0.10987 0.05800 0.00000
|
|
73 20G+1 0.00000 -0.06019 0.00000 0.00000 -0.11931
|
|
74 20G-1 0.00000 0.20004 0.00000 0.00000 0.00808
|
|
75 20G+2 -0.13480 0.00000 0.07286 0.11782 0.00000
|
|
76 20G-2 -0.08882 0.00000 0.13351 0.16250 0.00000
|
|
77 20G+3 0.00000 -0.08177 0.00000 0.00000 -0.39034
|
|
78 20G-3 0.00000 0.11241 0.00000 0.00000 -0.03679
|
|
79 20G+4 0.39629 0.00000 -0.29797 -0.36586 0.00000
|
|
80 20G-4 -0.05983 0.00000 0.24251 0.52538 0.00000
|
|
81 21H 0 0.00000 0.07172 0.00000 0.00000 0.02399
|
|
82 21H+1 0.05609 0.00000 0.06773 -0.01013 0.00000
|
|
83 21H-1 0.03724 0.00000 -0.13297 0.07433 0.00000
|
|
84 21H+2 0.00000 0.11297 0.00000 0.00000 0.01271
|
|
85 21H-2 0.00000 -0.01025 0.00000 0.00000 0.21722
|
|
86 21H+3 0.07102 0.00000 0.04574 -0.03963 0.00000
|
|
87 21H-3 0.07177 0.00000 -0.00238 -0.00682 0.00000
|
|
88 21H+4 0.00000 0.12601 0.00000 0.00000 -0.01605
|
|
89 21H-4 0.00000 0.01159 0.00000 0.00000 0.38255
|
|
90 21H+5 0.00554 0.00000 0.09076 0.26602 0.00000
|
|
91 21H-5 0.02353 0.00000 0.01642 -0.20967 0.00000
|
|
92 2 O 1S -0.00375 0.00000 0.00524 0.00066 0.00000
|
|
93 2S 0.01484 0.00000 -0.04613 0.02073 0.00000
|
|
94 3S 0.06237 0.00000 -0.24623 0.12171 0.00000
|
|
95 4S 0.15705 0.00000 -0.01752 -0.01193 0.00000
|
|
96 5S -1.86850 0.00000 4.22328 -2.08012 0.00000
|
|
97 6S -0.86153 0.00000 2.07476 -1.21859 0.00000
|
|
98 7PX 0.04808 0.00000 0.02595 0.05709 0.00000
|
|
99 7PY -0.10526 0.00000 0.06424 0.05137 0.00000
|
|
100 7PZ 0.00000 0.09777 0.00000 0.00000 0.00065
|
|
101 8PX -0.09790 0.00000 -0.00954 -0.06123 0.00000
|
|
102 8PY 0.30360 0.00000 -0.32193 -0.01929 0.00000
|
|
103 8PZ 0.00000 -0.15642 0.00000 0.00000 0.00058
|
|
104 9PX 0.09559 0.00000 -0.36722 -0.42629 0.00000
|
|
105 9PY -0.84672 0.00000 1.80924 -0.73144 0.00000
|
|
106 9PZ 0.00000 -0.25884 0.00000 0.00000 0.00253
|
|
107 10PX 0.19095 0.00000 0.32299 0.50801 0.00000
|
|
108 10PY -0.72122 0.00000 1.36408 -0.66172 0.00000
|
|
109 10PZ 0.00000 0.85443 0.00000 0.00000 0.01734
|
|
110 11PX -0.01242 0.00000 0.12858 0.15866 0.00000
|
|
111 11PY -0.07687 0.00000 0.13451 -0.07572 0.00000
|
|
112 11PZ 0.00000 0.16519 0.00000 0.00000 -0.01232
|
|
113 12D 0 0.10144 0.00000 -0.16546 0.07680 0.00000
|
|
114 12D+1 0.00000 0.01821 0.00000 0.00000 0.20133
|
|
115 12D-1 0.00000 -0.26636 0.00000 0.00000 0.00299
|
|
116 12D+2 -0.06800 0.00000 -0.10206 0.18131 0.00000
|
|
117 12D-2 -0.07076 0.00000 -0.14986 -0.21657 0.00000
|
|
118 13D 0 -0.03062 0.00000 0.06325 -0.02207 0.00000
|
|
119 13D+1 0.00000 -0.00351 0.00000 0.00000 -0.03569
|
|
120 13D-1 0.00000 0.07007 0.00000 0.00000 0.00065
|
|
121 13D+2 -0.01352 0.00000 0.06664 -0.06412 0.00000
|
|
122 13D-2 0.01277 0.00000 0.05431 0.08123 0.00000
|
|
123 14D 0 -0.03938 0.00000 -0.10706 0.07899 0.00000
|
|
124 14D+1 0.00000 -0.03241 0.00000 0.00000 -0.45693
|
|
125 14D-1 0.00000 -0.02219 0.00000 0.00000 -0.01857
|
|
126 14D+2 0.33780 0.00000 -0.51973 0.13412 0.00000
|
|
127 14D-2 0.05995 0.00000 -0.14431 -0.19915 0.00000
|
|
128 15D 0 -0.38734 0.00000 0.20661 0.00376 0.00000
|
|
129 15D+1 0.00000 -0.07176 0.00000 0.00000 -0.08544
|
|
130 15D-1 0.00000 0.86068 0.00000 0.00000 -0.01619
|
|
131 15D+2 0.40245 0.00000 0.06256 -0.35063 0.00000
|
|
132 15D-2 0.19307 0.00000 0.43937 0.53747 0.00000
|
|
133 16F 0 0.00000 0.14036 0.00000 0.00000 -0.01216
|
|
134 16F+1 -0.01511 0.00000 -0.02291 0.15477 0.00000
|
|
135 16F-1 -0.20908 0.00000 -0.41054 0.33019 0.00000
|
|
136 16F+2 0.00000 0.17371 0.00000 0.00000 0.00295
|
|
137 16F-2 0.00000 -0.02538 0.00000 0.00000 1.29773
|
|
138 16F+3 0.03856 0.00000 0.13558 0.16928 0.00000
|
|
139 16F-3 0.19396 0.00000 0.04746 -0.01376 0.00000
|
|
140 17F 0 0.00000 -0.02423 0.00000 0.00000 0.01299
|
|
141 17F+1 0.01966 0.00000 0.04659 -0.09627 0.00000
|
|
142 17F-1 0.19396 0.00000 0.28102 -0.23284 0.00000
|
|
143 17F+2 0.00000 -0.02512 0.00000 0.00000 0.00202
|
|
144 17F-2 0.00000 0.02301 0.00000 0.00000 -1.19890
|
|
145 17F+3 0.00419 0.00000 -0.01694 -0.00109 0.00000
|
|
146 17F-3 -0.15572 0.00000 -0.13416 0.11606 0.00000
|
|
147 18F 0 0.00000 -0.41403 0.00000 0.00000 0.03165
|
|
148 18F+1 -0.02614 0.00000 -0.13059 -0.07511 0.00000
|
|
149 18F-1 -0.58044 0.00000 0.38436 -0.09190 0.00000
|
|
150 18F+2 0.00000 -0.53392 0.00000 0.00000 0.01564
|
|
151 18F-2 0.00000 -0.10102 0.00000 0.00000 -0.06199
|
|
152 18F+3 -0.17968 0.00000 -0.37962 -0.40167 0.00000
|
|
153 18F-3 0.49147 0.00000 0.18568 -0.48174 0.00000
|
|
154 19G 0 -0.61532 0.00000 0.45923 -0.16759 0.00000
|
|
155 19G+1 0.00000 -0.04524 0.00000 0.00000 -0.11050
|
|
156 19G-1 0.00000 0.85805 0.00000 0.00000 -0.04778
|
|
157 19G+2 -0.56316 0.00000 0.55909 -0.28725 0.00000
|
|
158 19G-2 0.05637 0.00000 0.26963 0.28589 0.00000
|
|
159 19G+3 0.00000 -0.11935 0.00000 0.00000 -0.31384
|
|
160 19G-3 0.00000 0.77088 0.00000 0.00000 0.02767
|
|
161 19G+4 0.70240 0.00000 0.29685 -0.68277 0.00000
|
|
162 19G-4 0.35827 0.00000 0.66555 0.75027 0.00000
|
|
163 20G 0 0.45911 0.00000 -0.41281 0.15958 0.00000
|
|
164 20G+1 0.00000 0.03461 0.00000 0.00000 0.20778
|
|
165 20G-1 0.00000 -0.65066 0.00000 0.00000 0.04759
|
|
166 20G+2 0.42130 0.00000 -0.48850 0.24694 0.00000
|
|
167 20G-2 -0.03180 0.00000 -0.20727 -0.23695 0.00000
|
|
168 20G+3 0.00000 0.09143 0.00000 0.00000 0.56434
|
|
169 20G-3 0.00000 -0.57550 0.00000 0.00000 -0.01798
|
|
170 20G+4 -0.50171 0.00000 -0.20075 0.47149 0.00000
|
|
171 20G-4 -0.25184 0.00000 -0.52405 -0.54309 0.00000
|
|
172 21H 0 0.00000 0.13781 0.00000 0.00000 -0.01289
|
|
173 21H+1 -0.00230 0.00000 0.02021 0.03728 0.00000
|
|
174 21H-1 0.13279 0.00000 -0.16788 0.08444 0.00000
|
|
175 21H+2 0.00000 0.18553 0.00000 0.00000 -0.00983
|
|
176 21H-2 0.00000 0.00930 0.00000 0.00000 0.16908
|
|
177 21H+3 0.00795 0.00000 0.07208 0.10020 0.00000
|
|
178 21H-3 0.06898 0.00000 -0.11815 0.06962 0.00000
|
|
179 21H+4 0.00000 0.15304 0.00000 0.00000 0.01215
|
|
180 21H-4 0.00000 0.01847 0.00000 0.00000 0.29882
|
|
181 21H+5 0.08547 0.00000 0.15795 0.12763 0.00000
|
|
182 21H-5 -0.11196 0.00000 -0.04211 0.07778 0.00000
|
|
183 3 H 1S -0.13130 0.00000 -0.28615 0.13922 0.00000
|
|
184 2S 0.09727 0.00000 1.30842 -0.83986 0.00000
|
|
185 3S 2.61685 0.00000 -5.71764 2.38523 0.00000
|
|
186 4S 1.50468 0.00000 -2.90925 0.62380 0.00000
|
|
187 5S 0.02983 0.00000 0.03466 -0.02386 0.00000
|
|
188 6PX -0.30756 0.00000 -0.49615 0.26785 0.00000
|
|
189 6PY -0.03598 0.00000 0.34840 -0.00143 0.00000
|
|
190 6PZ 0.00000 0.02123 0.00000 0.00000 0.00238
|
|
191 7PX 0.46048 0.00000 1.04623 -0.63145 0.00000
|
|
192 7PY 0.09877 0.00000 -0.69832 0.23592 0.00000
|
|
193 7PZ 0.00000 -0.04550 0.00000 0.00000 0.01728
|
|
194 8PX 1.07575 0.00000 -3.16651 0.77189 0.00000
|
|
195 8PY -0.82717 0.00000 1.71581 -1.87593 0.00000
|
|
196 8PZ 0.00000 0.22871 0.00000 0.00000 -0.06772
|
|
197 9PX 0.49067 0.00000 -1.32275 0.40064 0.00000
|
|
198 9PY -0.56620 0.00000 0.93939 -0.31632 0.00000
|
|
199 9PZ 0.00000 0.08103 0.00000 0.00000 0.07315
|
|
200 10D 0 0.05118 0.00000 -0.12030 0.07273 0.00000
|
|
201 10D+1 0.00000 -0.02426 0.00000 0.00000 0.05269
|
|
202 10D-1 0.00000 -0.01754 0.00000 0.00000 -0.02523
|
|
203 10D+2 -0.01325 0.00000 0.12377 0.09428 0.00000
|
|
204 10D-2 0.01981 0.00000 -0.14686 0.22197 0.00000
|
|
205 11D 0 -0.25250 0.00000 0.21168 -0.14347 0.00000
|
|
206 11D+1 0.00000 0.09250 0.00000 0.00000 -0.13581
|
|
207 11D-1 0.00000 0.01391 0.00000 0.00000 0.02380
|
|
208 11D+2 0.27401 0.00000 -0.31405 -0.57072 0.00000
|
|
209 11D-2 -0.23696 0.00000 0.24925 -0.54165 0.00000
|
|
210 12D 0 -0.18394 0.00000 0.49805 -0.24383 0.00000
|
|
211 12D+1 0.00000 0.10002 0.00000 0.00000 0.05058
|
|
212 12D-1 0.00000 -0.09795 0.00000 0.00000 0.09794
|
|
213 12D+2 -0.09914 0.00000 -0.50479 -0.20421 0.00000
|
|
214 12D-2 -0.14880 0.00000 0.75486 -0.63835 0.00000
|
|
215 13F 0 0.00000 0.00017 0.00000 0.00000 0.01021
|
|
216 13F+1 -0.07243 0.00000 -0.05942 0.02004 0.00000
|
|
217 13F-1 0.02475 0.00000 0.01545 0.02986 0.00000
|
|
218 13F+2 0.00000 0.00634 0.00000 0.00000 -0.05995
|
|
219 13F-2 0.00000 -0.00997 0.00000 0.00000 -0.04227
|
|
220 13F+3 0.03677 0.00000 -0.02745 -0.12569 0.00000
|
|
221 13F-3 -0.11839 0.00000 -0.03799 0.07435 0.00000
|
|
222 14F 0 0.00000 -0.04104 0.00000 0.00000 0.06857
|
|
223 14F+1 -0.05597 0.00000 0.13392 -0.05334 0.00000
|
|
224 14F-1 0.05888 0.00000 -0.01706 0.09978 0.00000
|
|
225 14F+2 0.00000 0.04129 0.00000 0.00000 0.01191
|
|
226 14F-2 0.00000 -0.01824 0.00000 0.00000 0.05968
|
|
227 14F+3 -0.00704 0.00000 -0.08022 -0.33740 0.00000
|
|
228 14F-3 0.07278 0.00000 0.22154 -0.11864 0.00000
|
|
229 15G 0 0.04694 0.00000 0.03117 0.00790 0.00000
|
|
230 15G+1 0.00000 -0.00152 0.00000 0.00000 0.05767
|
|
231 15G-1 0.00000 0.00103 0.00000 0.00000 -0.00617
|
|
232 15G+2 -0.01368 0.00000 -0.00461 0.01785 0.00000
|
|
233 15G-2 0.03974 0.00000 0.02308 0.01527 0.00000
|
|
234 15G+3 0.00000 0.01387 0.00000 0.00000 -0.05753
|
|
235 15G-3 0.00000 -0.01394 0.00000 0.00000 -0.03732
|
|
236 15G+4 0.01186 0.00000 -0.01177 -0.09455 0.00000
|
|
237 15G-4 -0.00020 0.00000 0.05781 0.10506 0.00000
|
|
226 227 228 229 230
|
|
V V V V V
|
|
Eigenvalues -- 19.88718 20.28898 21.19512 21.41780 22.20791
|
|
1 1 C 1S -0.00732 -0.07192 0.00000 -0.00888 0.00000
|
|
2 2S 0.06019 0.01169 0.00000 0.04001 0.00000
|
|
3 3S 0.46117 -0.12178 0.00000 0.36379 0.00000
|
|
4 4S -0.54632 2.74064 0.00000 -0.90624 0.00000
|
|
5 5S -2.38496 0.50346 0.00000 0.25381 0.00000
|
|
6 6S -0.38240 0.72837 0.00000 0.06263 0.00000
|
|
7 7PX -0.10647 0.07051 0.00000 0.04674 0.00000
|
|
8 7PY 0.10994 -0.04732 0.00000 0.13096 0.00000
|
|
9 7PZ 0.00000 0.00000 0.17862 0.00000 -0.00507
|
|
10 8PX 0.97034 -1.55318 0.00000 0.62982 0.00000
|
|
11 8PY -1.76402 1.48464 0.00000 -0.66915 0.00000
|
|
12 8PZ 0.00000 0.00000 0.11694 0.00000 0.01161
|
|
13 9PX -2.43788 1.31519 0.00000 -3.04049 0.00000
|
|
14 9PY 5.67850 -3.03425 0.00000 1.31930 0.00000
|
|
15 9PZ 0.00000 0.00000 -2.65527 0.00000 0.00697
|
|
16 10PX -0.62788 0.87489 0.00000 -0.68234 0.00000
|
|
17 10PY 1.92865 -2.10021 0.00000 0.21844 0.00000
|
|
18 10PZ 0.00000 0.00000 -0.50029 0.00000 0.04036
|
|
19 11PX -0.04334 -0.18606 0.00000 -0.00961 0.00000
|
|
20 11PY 0.07344 0.06485 0.00000 0.01953 0.00000
|
|
21 11PZ 0.00000 0.00000 -0.01432 0.00000 0.00792
|
|
22 12D 0 -0.09714 -0.18383 0.00000 -0.06696 0.00000
|
|
23 12D+1 0.00000 0.00000 0.01193 0.00000 -0.02076
|
|
24 12D-1 0.00000 0.00000 -0.51178 0.00000 0.00209
|
|
25 12D+2 -0.04075 0.23036 0.00000 0.03956 0.00000
|
|
26 12D-2 0.06705 -0.34569 0.00000 -0.63044 0.00000
|
|
27 13D 0 0.23487 -0.04651 0.00000 0.19487 0.00000
|
|
28 13D+1 0.00000 0.00000 -0.02962 0.00000 0.00311
|
|
29 13D-1 0.00000 0.00000 1.01005 0.00000 0.00900
|
|
30 13D+2 -0.25828 -0.07678 0.00000 -0.21552 0.00000
|
|
31 13D-2 0.28169 -0.03681 0.00000 1.40884 0.00000
|
|
32 14D 0 0.36848 0.60586 0.00000 -0.01784 0.00000
|
|
33 14D+1 0.00000 0.00000 0.08131 0.00000 0.37155
|
|
34 14D-1 0.00000 0.00000 2.41046 0.00000 -0.14901
|
|
35 14D+2 2.56242 -1.57165 0.00000 0.14972 0.00000
|
|
36 14D-2 -1.40773 1.99261 0.00000 2.15579 0.00000
|
|
37 15D 0 0.14380 0.02862 0.00000 -0.03654 0.00000
|
|
38 15D+1 0.00000 0.00000 0.01011 0.00000 -0.12839
|
|
39 15D-1 0.00000 0.00000 0.31453 0.00000 0.05850
|
|
40 15D+2 0.77611 -0.39953 0.00000 -0.00474 0.00000
|
|
41 15D-2 -0.20798 0.51499 0.00000 0.21473 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00234 0.00000 -0.00622
|
|
43 16F+1 -0.13984 0.12212 0.00000 -0.07468 0.00000
|
|
44 16F-1 0.22916 -0.06771 0.00000 0.10643 0.00000
|
|
45 16F+2 0.00000 0.00000 0.02348 0.00000 0.00308
|
|
46 16F-2 0.00000 0.00000 -0.01180 0.00000 0.07189
|
|
47 16F+3 -0.03121 0.03985 0.00000 -0.07528 0.00000
|
|
48 16F-3 -0.16448 0.16029 0.00000 -0.06064 0.00000
|
|
49 17F 0 0.00000 0.00000 1.19275 0.00000 0.00241
|
|
50 17F+1 0.48025 -0.69904 0.00000 0.55191 0.00000
|
|
51 17F-1 -1.13086 0.51089 0.00000 -0.20673 0.00000
|
|
52 17F+2 0.00000 0.00000 1.50584 0.00000 -0.02544
|
|
53 17F-2 0.00000 0.00000 0.02022 0.00000 -0.36270
|
|
54 17F+3 0.28768 -0.15232 0.00000 2.27161 0.00000
|
|
55 17F-3 0.46255 -0.78169 0.00000 -0.08890 0.00000
|
|
56 18F 0 0.00000 0.00000 0.42404 0.00000 -0.00958
|
|
57 18F+1 0.19573 -0.34652 0.00000 0.20616 0.00000
|
|
58 18F-1 -0.35734 0.47724 0.00000 -0.07463 0.00000
|
|
59 18F+2 0.00000 0.00000 0.49986 0.00000 0.07646
|
|
60 18F-2 0.00000 0.00000 0.05151 0.00000 -0.09297
|
|
61 18F+3 -0.32660 -0.32889 0.00000 0.73096 0.00000
|
|
62 18F-3 -0.07303 -0.37663 0.00000 0.14813 0.00000
|
|
63 19G 0 -0.10010 -0.20271 0.00000 -0.03024 0.00000
|
|
64 19G+1 0.00000 0.00000 0.01066 0.00000 -0.02345
|
|
65 19G-1 0.00000 0.00000 -0.50022 0.00000 -0.00100
|
|
66 19G+2 -0.13567 0.08308 0.00000 0.01137 0.00000
|
|
67 19G-2 0.06266 -0.23793 0.00000 -0.28661 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00237 0.00000 -0.03641
|
|
69 19G-3 0.00000 0.00000 -0.41695 0.00000 0.00386
|
|
70 19G+4 0.01140 0.32613 0.00000 0.06332 0.00000
|
|
71 19G-4 -0.02122 0.18562 0.00000 -0.57753 0.00000
|
|
72 20G 0 -0.04572 -0.32760 0.00000 -0.00225 0.00000
|
|
73 20G+1 0.00000 0.00000 -0.01790 0.00000 -0.12314
|
|
74 20G-1 0.00000 0.00000 -0.65991 0.00000 0.05797
|
|
75 20G+2 -0.31237 0.16707 0.00000 -0.01889 0.00000
|
|
76 20G-2 0.21585 -0.47426 0.00000 -0.27985 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00912 0.00000 -0.40426
|
|
78 20G-3 0.00000 0.00000 -0.63101 0.00000 0.00951
|
|
79 20G+4 0.06247 0.84525 0.00000 -0.11938 0.00000
|
|
80 20G-4 -0.07212 0.50591 0.00000 -0.96673 0.00000
|
|
81 21H 0 0.00000 0.00000 -0.27128 0.00000 0.00003
|
|
82 21H+1 -0.09465 0.19467 0.00000 -0.07630 0.00000
|
|
83 21H-1 0.28531 -0.04120 0.00000 0.02914 0.00000
|
|
84 21H+2 0.00000 0.00000 -0.37114 0.00000 -0.00400
|
|
85 21H-2 0.00000 0.00000 0.00088 0.00000 0.07727
|
|
86 21H+3 -0.05370 0.02698 0.00000 -0.26491 0.00000
|
|
87 21H-3 -0.00611 0.31550 0.00000 0.01570 0.00000
|
|
88 21H+4 0.00000 0.00000 -0.33467 0.00000 0.03594
|
|
89 21H-4 0.00000 0.00000 0.00417 0.00000 0.14586
|
|
90 21H+5 0.06817 -0.51463 0.00000 -0.61426 0.00000
|
|
91 21H-5 -0.37609 -0.31451 0.00000 -0.01691 0.00000
|
|
92 2 O 1S 0.00617 0.00059 0.00000 -0.00128 0.00000
|
|
93 2S -0.03129 0.03008 0.00000 -0.00157 0.00000
|
|
94 3S -0.13249 0.18764 0.00000 -0.02337 0.00000
|
|
95 4S -0.50165 -0.31864 0.00000 0.05876 0.00000
|
|
96 5S 5.19396 -2.05970 0.00000 0.48944 0.00000
|
|
97 6S 2.20407 -1.83339 0.00000 0.26759 0.00000
|
|
98 7PX -0.01129 -0.04571 0.00000 0.35228 0.00000
|
|
99 7PY 0.20722 0.05221 0.00000 -0.00946 0.00000
|
|
100 7PZ 0.00000 0.00000 0.34717 0.00000 -0.00635
|
|
101 8PX 0.02885 0.07859 0.00000 -1.22440 0.00000
|
|
102 8PY -0.67214 -0.02705 0.00000 0.02379 0.00000
|
|
103 8PZ 0.00000 0.00000 -1.16194 0.00000 0.02341
|
|
104 9PX -0.10418 -0.02920 0.00000 3.06335 0.00000
|
|
105 9PY 2.23565 -0.88507 0.00000 0.22081 0.00000
|
|
106 9PZ 0.00000 0.00000 2.78551 0.00000 -0.07372
|
|
107 10PX -0.08325 0.09965 0.00000 1.71877 0.00000
|
|
108 10PY 1.95099 -1.01128 0.00000 0.32497 0.00000
|
|
109 10PZ 0.00000 0.00000 1.69420 0.00000 0.01662
|
|
110 11PX 0.03696 0.08644 0.00000 0.09201 0.00000
|
|
111 11PY 0.12139 -0.20576 0.00000 0.02683 0.00000
|
|
112 11PZ 0.00000 0.00000 0.10576 0.00000 0.00621
|
|
113 12D 0 0.11160 0.10071 0.00000 0.02455 0.00000
|
|
114 12D+1 0.00000 0.00000 -0.00899 0.00000 -1.56440
|
|
115 12D-1 0.00000 0.00000 -0.44769 0.00000 -0.00416
|
|
116 12D+2 -0.17638 0.08385 0.00000 -0.04571 0.00000
|
|
117 12D-2 -0.02595 0.09902 0.00000 -0.44996 0.00000
|
|
118 13D 0 0.02121 -0.02775 0.00000 -0.02897 0.00000
|
|
119 13D+1 0.00000 0.00000 0.00769 0.00000 1.68534
|
|
120 13D-1 0.00000 0.00000 0.03133 0.00000 0.00978
|
|
121 13D+2 0.10792 -0.07538 0.00000 0.02110 0.00000
|
|
122 13D-2 0.01060 -0.05526 0.00000 0.02791 0.00000
|
|
123 14D 0 -0.70196 -0.02046 0.00000 -0.02554 0.00000
|
|
124 14D+1 0.00000 0.00000 -0.00266 0.00000 -1.21035
|
|
125 14D-1 0.00000 0.00000 2.46988 0.00000 -0.06147
|
|
126 14D+2 -0.36964 0.48266 0.00000 -0.04843 0.00000
|
|
127 14D-2 0.00559 0.13691 0.00000 2.71508 0.00000
|
|
128 15D 0 -0.10410 0.02795 0.00000 -0.08582 0.00000
|
|
129 15D+1 0.00000 0.00000 0.01886 0.00000 0.14826
|
|
130 15D-1 0.00000 0.00000 0.96569 0.00000 -0.00679
|
|
131 15D+2 -0.11548 0.02795 0.00000 -0.03958 0.00000
|
|
132 15D-2 0.07777 0.07780 0.00000 0.96780 0.00000
|
|
133 16F 0 0.00000 0.00000 0.79246 0.00000 0.00501
|
|
134 16F+1 -0.01552 -0.03140 0.00000 0.31687 0.00000
|
|
135 16F-1 0.80204 0.36601 0.00000 -0.01323 0.00000
|
|
136 16F+2 0.00000 0.00000 1.03576 0.00000 -0.01520
|
|
137 16F-2 0.00000 0.00000 0.00304 0.00000 0.17494
|
|
138 16F+3 0.00913 -0.07929 0.00000 1.26055 0.00000
|
|
139 16F-3 -0.81671 -0.26838 0.00000 -0.06136 0.00000
|
|
140 17F 0 0.00000 0.00000 -1.17495 0.00000 -0.00035
|
|
141 17F+1 0.01641 0.01188 0.00000 -0.50071 0.00000
|
|
142 17F-1 -0.83460 -0.33135 0.00000 0.01152 0.00000
|
|
143 17F+2 0.00000 0.00000 -1.52933 0.00000 0.02829
|
|
144 17F-2 0.00000 0.00000 -0.00435 0.00000 -0.22689
|
|
145 17F+3 -0.00298 -0.02362 0.00000 -1.96973 0.00000
|
|
146 17F-3 0.69912 0.38151 0.00000 0.06620 0.00000
|
|
147 18F 0 0.00000 0.00000 -0.30402 0.00000 0.02739
|
|
148 18F+1 -0.06534 -0.06028 0.00000 -0.12451 0.00000
|
|
149 18F-1 0.13094 -0.05926 0.00000 -0.01887 0.00000
|
|
150 18F+2 0.00000 0.00000 -0.39625 0.00000 0.00321
|
|
151 18F-2 0.00000 0.00000 0.01292 0.00000 -0.32592
|
|
152 18F+3 -0.14185 -0.07356 0.00000 -0.54097 0.00000
|
|
153 18F-3 0.19066 -0.03923 0.00000 0.03252 0.00000
|
|
154 19G 0 0.06508 -0.06317 0.00000 0.00077 0.00000
|
|
155 19G+1 0.00000 0.00000 -0.00106 0.00000 -0.05807
|
|
156 19G-1 0.00000 0.00000 -0.24441 0.00000 -0.00318
|
|
157 19G+2 0.14419 -0.11854 0.00000 0.00195 0.00000
|
|
158 19G-2 0.09053 0.04367 0.00000 -0.13412 0.00000
|
|
159 19G+3 0.00000 0.00000 0.00483 0.00000 -0.16017
|
|
160 19G-3 0.00000 0.00000 -0.20475 0.00000 0.01030
|
|
161 19G+4 0.49008 -0.16853 0.00000 0.02118 0.00000
|
|
162 19G-4 0.14901 -0.14953 0.00000 -0.29344 0.00000
|
|
163 20G 0 0.11370 0.13453 0.00000 0.00144 0.00000
|
|
164 20G+1 0.00000 0.00000 0.00046 0.00000 0.12041
|
|
165 20G-1 0.00000 0.00000 -0.40108 0.00000 0.00921
|
|
166 20G+2 0.01562 0.16752 0.00000 -0.00971 0.00000
|
|
167 20G-2 -0.08759 -0.04695 0.00000 -0.18719 0.00000
|
|
168 20G+3 0.00000 0.00000 -0.00590 0.00000 0.32809
|
|
169 20G-3 0.00000 0.00000 -0.36883 0.00000 -0.00016
|
|
170 20G+4 -0.65805 -0.04258 0.00000 -0.07164 0.00000
|
|
171 20G-4 -0.12865 0.02025 0.00000 -0.57391 0.00000
|
|
172 21H 0 0.00000 0.00000 0.19335 0.00000 0.00177
|
|
173 21H+1 0.01636 -0.01071 0.00000 0.04876 0.00000
|
|
174 21H-1 0.13768 0.08099 0.00000 0.00453 0.00000
|
|
175 21H+2 0.00000 0.00000 0.26621 0.00000 -0.00004
|
|
176 21H-2 0.00000 0.00000 -0.00017 0.00000 0.06145
|
|
177 21H+3 0.03272 -0.00469 0.00000 0.16174 0.00000
|
|
178 21H-3 0.01770 0.07692 0.00000 -0.00834 0.00000
|
|
179 21H+4 0.00000 0.00000 0.23606 0.00000 -0.00701
|
|
180 21H-4 0.00000 0.00000 -0.00248 0.00000 0.11183
|
|
181 21H+5 0.00534 0.04824 0.00000 0.38091 0.00000
|
|
182 21H-5 -0.31023 -0.11783 0.00000 -0.04623 0.00000
|
|
183 3 H 1S 0.36997 -1.26273 0.00000 0.00083 0.00000
|
|
184 2S -1.17728 4.57669 0.00000 -0.24792 0.00000
|
|
185 3S -2.35241 0.12145 0.00000 -0.29611 0.00000
|
|
186 4S -0.64829 -0.34641 0.00000 -0.31951 0.00000
|
|
187 5S -0.02114 -0.15362 0.00000 0.00022 0.00000
|
|
188 6PX 0.42276 -1.33988 0.00000 -0.09236 0.00000
|
|
189 6PY -0.08251 1.01696 0.00000 -0.02885 0.00000
|
|
190 6PZ 0.00000 0.00000 0.01820 0.00000 0.00480
|
|
191 7PX -1.03061 3.21799 0.00000 0.12002 0.00000
|
|
192 7PY 0.28512 -2.41828 0.00000 0.14857 0.00000
|
|
193 7PZ 0.00000 0.00000 -0.03845 0.00000 -0.00612
|
|
194 8PX -0.36821 -1.57318 0.00000 -0.16108 0.00000
|
|
195 8PY 0.71453 1.45115 0.00000 -0.40923 0.00000
|
|
196 8PZ 0.00000 0.00000 0.11972 0.00000 0.09954
|
|
197 9PX -0.06230 -0.55681 0.00000 -0.14197 0.00000
|
|
198 9PY 0.32585 0.64665 0.00000 0.00058 0.00000
|
|
199 9PZ 0.00000 0.00000 0.04626 0.00000 -0.12256
|
|
200 10D 0 0.06273 -0.37362 0.00000 0.04098 0.00000
|
|
201 10D+1 0.00000 0.00000 -0.00561 0.00000 -0.02351
|
|
202 10D-1 0.00000 0.00000 0.00955 0.00000 -0.01762
|
|
203 10D+2 -0.15434 0.15888 0.00000 0.07727 0.00000
|
|
204 10D-2 0.16535 -0.54331 0.00000 0.05123 0.00000
|
|
205 11D 0 0.12498 0.09627 0.00000 -0.14240 0.00000
|
|
206 11D+1 0.00000 0.00000 -0.00337 0.00000 0.06573
|
|
207 11D-1 0.00000 0.00000 -0.02397 0.00000 0.02332
|
|
208 11D+2 -0.03835 0.02881 0.00000 -0.11126 0.00000
|
|
209 11D-2 -0.10028 -0.05766 0.00000 -0.29627 0.00000
|
|
210 12D 0 -0.09539 0.83942 0.00000 -0.07008 0.00000
|
|
211 12D+1 0.00000 0.00000 0.06201 0.00000 0.05189
|
|
212 12D-1 0.00000 0.00000 -0.03439 0.00000 0.07480
|
|
213 12D+2 0.24524 -0.31955 0.00000 -0.16939 0.00000
|
|
214 12D-2 -0.10712 1.31372 0.00000 -0.09232 0.00000
|
|
215 13F 0 0.00000 0.00000 0.00152 0.00000 0.01506
|
|
216 13F+1 0.07139 -0.18339 0.00000 -0.01593 0.00000
|
|
217 13F-1 -0.03535 0.13588 0.00000 0.02540 0.00000
|
|
218 13F+2 0.00000 0.00000 -0.01742 0.00000 -0.01798
|
|
219 13F-2 0.00000 0.00000 0.02299 0.00000 -0.02133
|
|
220 13F+3 -0.10934 -0.11792 0.00000 0.00378 0.00000
|
|
221 13F-3 0.01549 -0.33017 0.00000 -0.15552 0.00000
|
|
222 14F 0 0.00000 0.00000 0.00744 0.00000 -0.01951
|
|
223 14F+1 -0.11125 0.41045 0.00000 -0.05752 0.00000
|
|
224 14F-1 0.09424 -0.29185 0.00000 0.10034 0.00000
|
|
225 14F+2 0.00000 0.00000 0.01066 0.00000 0.07937
|
|
226 14F-2 0.00000 0.00000 -0.02823 0.00000 0.03949
|
|
227 14F+3 -0.04257 0.14912 0.00000 -0.18417 0.00000
|
|
228 14F-3 -0.29186 0.45853 0.00000 -0.04819 0.00000
|
|
229 15G 0 0.00774 -0.03871 0.00000 0.01262 0.00000
|
|
230 15G+1 0.00000 0.00000 0.00299 0.00000 0.00971
|
|
231 15G-1 0.00000 0.00000 -0.01254 0.00000 -0.00028
|
|
232 15G+2 -0.00016 0.01273 0.00000 0.01779 0.00000
|
|
233 15G-2 0.03812 -0.02933 0.00000 0.05726 0.00000
|
|
234 15G+3 0.00000 0.00000 -0.00368 0.00000 0.00475
|
|
235 15G-3 0.00000 0.00000 0.02753 0.00000 -0.01264
|
|
236 15G+4 -0.14803 -0.04766 0.00000 -0.06600 0.00000
|
|
237 15G-4 -0.08408 -0.03953 0.00000 -0.12051 0.00000
|
|
231 232 233 234 235
|
|
V V V V V
|
|
Eigenvalues -- 22.25941 22.44386 23.31739 23.44286 24.05424
|
|
1 1 C 1S 0.00353 0.00443 0.00000 0.00580 -0.10523
|
|
2 2S 0.01707 0.38942 0.00000 0.01470 -0.25186
|
|
3 3S 0.12741 3.68169 0.00000 0.14965 -2.10481
|
|
4 4S -0.26002 -7.49413 0.00000 -0.47521 7.34857
|
|
5 5S -0.11378 -12.30787 0.00000 -1.17047 7.44196
|
|
6 6S 0.19441 -1.66072 0.00000 -0.50252 1.62024
|
|
7 7PX -0.01077 -0.07632 0.00000 0.05526 0.04411
|
|
8 7PY -0.03370 -0.90710 0.00000 0.02254 0.53920
|
|
9 7PZ 0.00000 0.00000 -0.10259 0.00000 0.00000
|
|
10 8PX 0.14460 0.34133 0.00000 0.54210 0.11752
|
|
11 8PY 0.15034 2.22865 0.00000 -0.16154 -3.08101
|
|
12 8PZ 0.00000 0.00000 -0.28740 0.00000 0.00000
|
|
13 9PX -0.43954 0.07442 0.00000 -4.05032 -2.08909
|
|
14 9PY -0.36434 9.69943 0.00000 0.20148 -2.46836
|
|
15 9PZ 0.00000 0.00000 4.03363 0.00000 0.00000
|
|
16 10PX -0.53084 0.20865 0.00000 -1.06216 -0.77724
|
|
17 10PY 0.71016 3.57866 0.00000 0.00458 -1.13570
|
|
18 10PZ 0.00000 0.00000 1.07460 0.00000 0.00000
|
|
19 11PX -0.06199 0.08287 0.00000 0.15195 -0.11827
|
|
20 11PY 0.06420 -0.01819 0.00000 -0.07244 -0.12696
|
|
21 11PZ 0.00000 0.00000 -0.05488 0.00000 0.00000
|
|
22 12D 0 -0.01675 -0.35294 0.00000 0.00289 0.07341
|
|
23 12D+1 0.00000 0.00000 0.00202 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.27779 0.00000 0.00000
|
|
25 12D+2 0.00584 -0.58555 0.00000 0.02635 0.00307
|
|
26 12D-2 -0.03758 -0.09721 0.00000 -0.26038 0.07342
|
|
27 13D 0 0.03507 1.60475 0.00000 0.05461 -0.97985
|
|
28 13D+1 0.00000 0.00000 -0.00100 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 -0.69031 0.00000 0.00000
|
|
30 13D+2 -0.00228 2.51451 0.00000 -0.08846 -1.40662
|
|
31 13D-2 0.06717 0.33781 0.00000 0.73520 -0.21556
|
|
32 14D 0 0.40840 2.19654 0.00000 0.10799 -0.57057
|
|
33 14D+1 0.00000 0.00000 -0.01350 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 -3.73524 0.00000 0.00000
|
|
35 14D+2 0.34295 4.08368 0.00000 0.31049 0.54696
|
|
36 14D-2 0.52684 0.00875 0.00000 4.00876 -0.51523
|
|
37 15D 0 -0.10514 0.57508 0.00000 0.09429 -0.25919
|
|
38 15D+1 0.00000 0.00000 0.01963 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 -0.68027 0.00000 0.00000
|
|
40 15D+2 0.35464 0.85379 0.00000 0.08331 -0.02030
|
|
41 15D-2 -0.28258 0.04668 0.00000 0.94815 -0.11013
|
|
42 16F 0 0.00000 0.00000 0.02027 0.00000 0.00000
|
|
43 16F+1 -0.01119 -0.03625 0.00000 -0.03291 -0.00993
|
|
44 16F-1 0.03548 -0.39068 0.00000 0.01889 0.31795
|
|
45 16F+2 0.00000 0.00000 0.01548 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00595 0.00000 0.00000
|
|
47 16F+3 0.02341 0.01544 0.00000 -0.05670 0.01340
|
|
48 16F-3 -0.09458 -0.58800 0.00000 -0.04525 0.39405
|
|
49 17F 0 0.00000 0.00000 -1.15819 0.00000 0.00000
|
|
50 17F+1 0.05999 0.02536 0.00000 0.50992 0.22082
|
|
51 17F-1 -0.25964 -1.02684 0.00000 -0.04500 -0.25375
|
|
52 17F+2 0.00000 0.00000 -1.46518 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 -0.02085 0.00000 0.00000
|
|
54 17F+3 -0.02485 -0.14098 0.00000 1.93342 0.01403
|
|
55 17F-3 0.28714 -1.40530 0.00000 0.04383 0.12748
|
|
56 18F 0 0.00000 0.00000 -0.66528 0.00000 0.00000
|
|
57 18F+1 0.07049 0.01644 0.00000 0.31392 0.14119
|
|
58 18F-1 -0.09255 -0.43837 0.00000 -0.00963 -0.23820
|
|
59 18F+2 0.00000 0.00000 -0.87562 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 -0.00292 0.00000 0.00000
|
|
61 18F+3 -0.19831 0.02399 0.00000 1.15279 -0.06859
|
|
62 18F-3 0.20919 -0.50558 0.00000 -0.09997 -0.08509
|
|
63 19G 0 -0.03437 -0.23678 0.00000 0.00631 0.00742
|
|
64 19G+1 0.00000 0.00000 0.00258 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.26425 0.00000 0.00000
|
|
66 19G+2 -0.03480 -0.35097 0.00000 0.01192 -0.03314
|
|
67 19G-2 -0.01094 -0.03814 0.00000 -0.11282 0.02855
|
|
68 19G+3 0.00000 0.00000 0.00349 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.23554 0.00000 0.00000
|
|
70 19G+4 0.02025 -0.40062 0.00000 -0.01492 -0.06878
|
|
71 19G-4 -0.01883 -0.05132 0.00000 -0.32137 -0.03436
|
|
72 20G 0 -0.20808 -0.12178 0.00000 0.01403 -0.10405
|
|
73 20G+1 0.00000 0.00000 0.00432 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.60523 0.00000 0.00000
|
|
75 20G+2 -0.23800 -0.24019 0.00000 -0.02778 -0.27030
|
|
76 20G-2 -0.08120 0.01790 0.00000 -0.28624 0.01279
|
|
77 20G+3 0.00000 0.00000 0.00547 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.55109 0.00000 0.00000
|
|
79 20G+4 0.43962 -0.34469 0.00000 -0.16524 -0.25326
|
|
80 20G-4 -0.28057 -0.12299 0.00000 -0.87644 -0.23465
|
|
81 21H 0 0.00000 0.00000 0.10372 0.00000 0.00000
|
|
82 21H+1 -0.00797 -0.00088 0.00000 -0.03640 -0.01055
|
|
83 21H-1 0.11303 0.07566 0.00000 0.00105 0.11064
|
|
84 21H+2 0.00000 0.00000 0.13762 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00716 0.00000 0.00000
|
|
86 21H+3 0.01436 0.02177 0.00000 -0.10593 0.01048
|
|
87 21H-3 0.05145 0.09156 0.00000 -0.02031 0.10371
|
|
88 21H+4 0.00000 0.00000 0.10574 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 -0.00329 0.00000 0.00000
|
|
90 21H+5 -0.08861 0.00466 0.00000 -0.11572 0.01239
|
|
91 21H-5 -0.06792 0.24976 0.00000 0.00904 0.23765
|
|
92 2 O 1S -0.00077 0.06822 0.00000 0.00064 0.01887
|
|
93 2S 0.00702 -0.17471 0.00000 -0.00299 -0.14619
|
|
94 3S 0.05541 -0.85970 0.00000 -0.02207 -1.31315
|
|
95 4S -0.26281 -2.03707 0.00000 0.04422 5.36833
|
|
96 5S 0.49458 14.53760 0.00000 0.46356 -6.71181
|
|
97 6S 0.56371 6.65720 0.00000 0.44615 -5.82452
|
|
98 7PX 0.02616 0.00948 0.00000 0.33854 0.01058
|
|
99 7PY 0.03337 0.68401 0.00000 0.00393 -0.73575
|
|
100 7PZ 0.00000 0.00000 -0.32613 0.00000 0.00000
|
|
101 8PX -0.09954 -0.03406 0.00000 -1.08791 -0.03908
|
|
102 8PY -0.10859 -2.84843 0.00000 -0.01691 2.26823
|
|
103 8PZ 0.00000 0.00000 1.04736 0.00000 0.00000
|
|
104 9PX 0.32897 0.08677 0.00000 2.19258 0.12943
|
|
105 9PY 0.16826 8.09155 0.00000 0.16203 -2.15762
|
|
106 9PZ 0.00000 0.00000 -2.10602 0.00000 0.00000
|
|
107 10PX 0.03895 -0.01001 0.00000 4.25961 0.16050
|
|
108 10PY 0.21292 7.33408 0.00000 0.32281 -6.99441
|
|
109 10PZ 0.00000 0.00000 -3.89709 0.00000 0.00000
|
|
110 11PX -0.00124 -0.02540 0.00000 0.11217 0.06852
|
|
111 11PY 0.04661 0.71711 0.00000 0.08187 -0.58224
|
|
112 11PZ 0.00000 0.00000 -0.08892 0.00000 0.00000
|
|
113 12D 0 -1.35436 0.36488 0.00000 0.02321 0.73278
|
|
114 12D+1 0.00000 0.00000 0.00614 0.00000 0.00000
|
|
115 12D-1 0.00000 0.00000 -1.57174 0.00000 0.00000
|
|
116 12D+2 0.77879 0.51619 0.00000 -0.04590 1.32281
|
|
117 12D-2 0.03303 -0.00848 0.00000 1.57262 0.02518
|
|
118 13D 0 1.48406 -0.07064 0.00000 -0.03116 -1.21626
|
|
119 13D+1 0.00000 0.00000 -0.00736 0.00000 0.00000
|
|
120 13D-1 0.00000 0.00000 2.20898 0.00000 0.00000
|
|
121 13D+2 -0.82805 0.02046 0.00000 0.06125 -2.17238
|
|
122 13D-2 -0.05966 -0.00624 0.00000 -2.24576 -0.04259
|
|
123 14D 0 -1.14228 -2.11912 0.00000 0.02032 1.74480
|
|
124 14D+1 0.00000 0.00000 0.00695 0.00000 0.00000
|
|
125 14D-1 0.00000 0.00000 -3.52782 0.00000 0.00000
|
|
126 14D+2 0.53189 -3.85293 0.00000 -0.11065 3.07215
|
|
127 14D-2 0.29001 0.06580 0.00000 3.65977 0.13848
|
|
128 15D 0 0.13768 -1.04540 0.00000 -0.03824 1.25966
|
|
129 15D+1 0.00000 0.00000 -0.00912 0.00000 0.00000
|
|
130 15D-1 0.00000 0.00000 -2.08242 0.00000 0.00000
|
|
131 15D+2 -0.02103 -1.78453 0.00000 -0.10803 2.13479
|
|
132 15D-2 0.08804 -0.02865 0.00000 2.24878 0.12324
|
|
133 16F 0 0.00000 0.00000 -0.32456 0.00000 0.00000
|
|
134 16F+1 -0.00847 0.00737 0.00000 0.14362 -0.00364
|
|
135 16F-1 0.17365 0.68532 0.00000 -0.00995 -0.38303
|
|
136 16F+2 0.00000 0.00000 -0.41427 0.00000 0.00000
|
|
137 16F-2 0.00000 0.00000 -0.00201 0.00000 0.00000
|
|
138 16F+3 0.04591 0.04785 0.00000 0.52203 0.01186
|
|
139 16F-3 -0.07376 0.94074 0.00000 0.01001 -0.49769
|
|
140 17F 0 0.00000 0.00000 0.55566 0.00000 0.00000
|
|
141 17F+1 -0.00004 -0.01207 0.00000 -0.24288 0.00333
|
|
142 17F-1 -0.23568 -1.31556 0.00000 0.01568 0.55323
|
|
143 17F+2 0.00000 0.00000 0.71047 0.00000 0.00000
|
|
144 17F-2 0.00000 0.00000 0.00288 0.00000 0.00000
|
|
145 17F+3 -0.10343 -0.06886 0.00000 -0.89101 -0.02603
|
|
146 17F-3 0.07893 -1.78957 0.00000 -0.01457 0.71082
|
|
147 18F 0 0.00000 0.00000 0.98216 0.00000 0.00000
|
|
148 18F+1 -0.04467 0.01119 0.00000 -0.41053 -0.02570
|
|
149 18F-1 -0.25291 -0.48121 0.00000 -0.00133 0.88980
|
|
150 18F+2 0.00000 0.00000 1.27434 0.00000 0.00000
|
|
151 18F-2 0.00000 0.00000 -0.00447 0.00000 0.00000
|
|
152 18F+3 -0.09501 0.01039 0.00000 -1.62183 -0.07101
|
|
153 18F-3 0.26498 -0.67093 0.00000 -0.06732 1.13442
|
|
154 19G 0 -0.08665 0.12511 0.00000 -0.00267 0.06221
|
|
155 19G+1 0.00000 0.00000 -0.00097 0.00000 0.00000
|
|
156 19G-1 0.00000 0.00000 -0.14344 0.00000 0.00000
|
|
157 19G+2 -0.07520 0.18331 0.00000 -0.00186 0.09347
|
|
158 19G-2 0.00077 -0.01178 0.00000 0.06811 0.00180
|
|
159 19G+3 0.00000 0.00000 -0.00120 0.00000 0.00000
|
|
160 19G-3 0.00000 0.00000 -0.12754 0.00000 0.00000
|
|
161 19G+4 0.14445 0.23834 0.00000 -0.01194 0.13470
|
|
162 19G-4 -0.01528 -0.00203 0.00000 0.18846 0.00604
|
|
163 20G 0 0.19843 0.24845 0.00000 -0.00301 -0.28004
|
|
164 20G+1 0.00000 0.00000 0.00142 0.00000 0.00000
|
|
165 20G-1 0.00000 0.00000 0.62791 0.00000 0.00000
|
|
166 20G+2 0.18208 0.38617 0.00000 -0.00226 -0.41366
|
|
167 20G-2 -0.01276 0.00525 0.00000 -0.30224 -0.00310
|
|
168 20G+3 0.00000 0.00000 0.00151 0.00000 0.00000
|
|
169 20G-3 0.00000 0.00000 0.55289 0.00000 0.00000
|
|
170 20G+4 -0.24749 0.56768 0.00000 0.03047 -0.54239
|
|
171 20G-4 -0.04107 -0.03351 0.00000 -0.78912 -0.01755
|
|
172 21H 0 0.00000 0.00000 -0.13654 0.00000 0.00000
|
|
173 21H+1 -0.00164 0.00097 0.00000 0.03706 -0.00164
|
|
174 21H-1 0.08912 0.20717 0.00000 -0.00209 -0.11382
|
|
175 21H+2 0.00000 0.00000 -0.18534 0.00000 0.00000
|
|
176 21H-2 0.00000 0.00000 0.00087 0.00000 0.00000
|
|
177 21H+3 -0.00056 0.00583 0.00000 0.11541 -0.00376
|
|
178 21H-3 0.04806 0.23013 0.00000 -0.00286 -0.11870
|
|
179 21H+4 0.00000 0.00000 -0.15737 0.00000 0.00000
|
|
180 21H-4 0.00000 0.00000 -0.00072 0.00000 0.00000
|
|
181 21H+5 0.02611 0.02923 0.00000 0.23433 -0.00073
|
|
182 21H-5 -0.07698 0.33127 0.00000 0.00931 -0.14639
|
|
183 3 H 1S -0.00373 0.04473 0.00000 0.08913 0.06328
|
|
184 2S 0.05399 -0.44328 0.00000 -0.56205 0.09070
|
|
185 3S -0.12844 0.72335 0.00000 0.82781 -2.67909
|
|
186 4S -0.79149 0.53755 0.00000 0.64200 -1.22826
|
|
187 5S -0.01689 0.14882 0.00000 0.12438 -0.13484
|
|
188 6PX 0.01851 -0.04210 0.00000 0.08163 0.04579
|
|
189 6PY -0.03269 -0.04265 0.00000 -0.02716 -0.03474
|
|
190 6PZ 0.00000 0.00000 0.00707 0.00000 0.00000
|
|
191 7PX -0.05996 -0.05589 0.00000 -0.31327 -0.04151
|
|
192 7PY 0.02409 0.14406 0.00000 0.18029 0.02636
|
|
193 7PZ 0.00000 0.00000 -0.01655 0.00000 0.00000
|
|
194 8PX 0.50119 0.54066 0.00000 0.48170 -1.06785
|
|
195 8PY 0.46395 -0.15287 0.00000 -0.37448 1.17312
|
|
196 8PZ 0.00000 0.00000 -0.02299 0.00000 0.00000
|
|
197 9PX -0.03388 0.32398 0.00000 0.38824 -0.47097
|
|
198 9PY 0.19862 -0.22376 0.00000 -0.01181 0.58186
|
|
199 9PZ 0.00000 0.00000 0.02910 0.00000 0.00000
|
|
200 10D 0 -0.00396 0.05887 0.00000 0.07294 -0.01539
|
|
201 10D+1 0.00000 0.00000 -0.00238 0.00000 0.00000
|
|
202 10D-1 0.00000 0.00000 -0.00087 0.00000 0.00000
|
|
203 10D+2 -0.08096 -0.06387 0.00000 -0.00273 0.01753
|
|
204 10D-2 -0.02642 0.05626 0.00000 0.03895 -0.04894
|
|
205 11D 0 0.02118 -0.16695 0.00000 -0.14503 0.15359
|
|
206 11D+1 0.00000 0.00000 -0.01708 0.00000 0.00000
|
|
207 11D-1 0.00000 0.00000 0.01913 0.00000 0.00000
|
|
208 11D+2 0.28405 0.28107 0.00000 -0.09456 -0.00872
|
|
209 11D-2 0.07180 -0.13167 0.00000 -0.04962 0.37109
|
|
210 12D 0 -0.10315 -0.12916 0.00000 -0.08858 0.18657
|
|
211 12D+1 0.00000 0.00000 -0.00275 0.00000 0.00000
|
|
212 12D-1 0.00000 0.00000 -0.01867 0.00000 0.00000
|
|
213 12D+2 0.21827 0.11469 0.00000 0.25818 0.07267
|
|
214 12D-2 0.05726 -0.15268 0.00000 -0.16676 0.37782
|
|
215 13F 0 0.00000 0.00000 0.00150 0.00000 0.00000
|
|
216 13F+1 0.00790 -0.02764 0.00000 0.00561 0.02179
|
|
217 13F-1 -0.01728 0.00026 0.00000 0.02977 -0.02613
|
|
218 13F+2 0.00000 0.00000 -0.01713 0.00000 0.00000
|
|
219 13F-2 0.00000 0.00000 0.00366 0.00000 0.00000
|
|
220 13F+3 0.00944 0.05862 0.00000 -0.05016 0.03572
|
|
221 13F-3 -0.04484 -0.03390 0.00000 0.01597 0.03870
|
|
222 14F 0 0.00000 0.00000 -0.00435 0.00000 0.00000
|
|
223 14F+1 -0.04407 -0.10999 0.00000 -0.09175 0.03415
|
|
224 14F-1 0.01602 0.05597 0.00000 0.01976 -0.02722
|
|
225 14F+2 0.00000 0.00000 0.00348 0.00000 0.00000
|
|
226 14F-2 0.00000 0.00000 0.00906 0.00000 0.00000
|
|
227 14F+3 0.09485 0.06367 0.00000 0.01030 0.08056
|
|
228 14F-3 -0.01529 -0.11964 0.00000 -0.04239 0.10227
|
|
229 15G 0 0.00535 0.02675 0.00000 0.01551 -0.00706
|
|
230 15G+1 0.00000 0.00000 -0.00611 0.00000 0.00000
|
|
231 15G-1 0.00000 0.00000 0.00480 0.00000 0.00000
|
|
232 15G+2 0.00144 -0.02784 0.00000 -0.01317 0.01296
|
|
233 15G-2 0.00690 0.02859 0.00000 0.02213 -0.00009
|
|
234 15G+3 0.00000 0.00000 -0.01716 0.00000 0.00000
|
|
235 15G-3 0.00000 0.00000 0.00978 0.00000 0.00000
|
|
236 15G+4 -0.01201 0.04599 0.00000 -0.00807 0.02690
|
|
237 15G-4 -0.02884 -0.05647 0.00000 0.00503 0.01493
|
|
236 237
|
|
V V
|
|
Eigenvalues -- 39.74574 63.65471
|
|
1 1 C 1S -2.79532 0.15230
|
|
2 2S -5.89625 0.43142
|
|
3 3S -8.49702 1.01265
|
|
4 4S 5.73249 0.53339
|
|
5 5S 21.81913 -0.74630
|
|
6 6S 3.16736 -0.01828
|
|
7 7PX 0.09244 -0.02585
|
|
8 7PY 0.01159 -0.06037
|
|
9 7PZ 0.00000 0.00000
|
|
10 8PX 0.55403 0.22656
|
|
11 8PY 0.76694 -1.01374
|
|
12 8PZ 0.00000 0.00000
|
|
13 9PX -7.20119 -1.11713
|
|
14 9PY -4.31418 4.61297
|
|
15 9PZ 0.00000 0.00000
|
|
16 10PX -3.22288 -0.57411
|
|
17 10PY -1.59936 1.56232
|
|
18 10PZ 0.00000 0.00000
|
|
19 11PX -0.20580 -0.02729
|
|
20 11PY 0.06933 0.02215
|
|
21 11PZ 0.00000 0.00000
|
|
22 12D 0 0.26132 -0.10233
|
|
23 12D+1 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000
|
|
25 12D+2 0.15186 -0.16284
|
|
26 12D-2 0.18469 -0.00840
|
|
27 13D 0 -0.55112 0.20649
|
|
28 13D+1 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000
|
|
30 13D+2 -0.24164 0.26347
|
|
31 13D-2 -0.44224 0.08419
|
|
32 14D 0 -4.64871 1.05530
|
|
33 14D+1 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000
|
|
35 14D+2 -2.52894 2.81716
|
|
36 14D-2 -3.60000 -0.84301
|
|
37 15D 0 -1.20030 0.21026
|
|
38 15D+1 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000
|
|
40 15D+2 -0.59127 0.64089
|
|
41 15D-2 -1.04557 -0.07883
|
|
42 16F 0 0.00000 0.00000
|
|
43 16F+1 -0.06375 -0.02109
|
|
44 16F-1 -0.05678 0.08937
|
|
45 16F+2 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000
|
|
47 16F+3 -0.01167 -0.02132
|
|
48 16F-3 -0.20802 0.04555
|
|
49 17F 0 0.00000 0.00000
|
|
50 17F+1 0.76612 0.10352
|
|
51 17F-1 0.49690 -0.96966
|
|
52 17F+2 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000
|
|
54 17F+3 0.21453 0.12506
|
|
55 17F-3 2.41196 -0.95081
|
|
56 18F 0 0.00000 0.00000
|
|
57 18F+1 0.52312 0.10599
|
|
58 18F-1 0.23189 -0.64917
|
|
59 18F+2 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000
|
|
61 18F+3 0.11858 0.04275
|
|
62 18F-3 1.60435 -0.69512
|
|
63 19G 0 0.12180 -0.06931
|
|
64 19G+1 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000
|
|
66 19G+2 0.06455 -0.09401
|
|
67 19G-2 0.07326 -0.00224
|
|
68 19G+3 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000
|
|
70 19G+4 0.05469 -0.12332
|
|
71 19G-4 -0.09287 -0.01028
|
|
72 20G 0 0.41436 -0.21600
|
|
73 20G+1 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000
|
|
75 20G+2 0.19548 -0.41415
|
|
76 20G-2 0.27227 0.08084
|
|
77 20G+3 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000
|
|
79 20G+4 0.18626 -0.70558
|
|
80 20G-4 -0.30489 0.03963
|
|
81 21H 0 0.00000 0.00000
|
|
82 21H+1 -0.05286 -0.00563
|
|
83 21H-1 -0.03163 0.10239
|
|
84 21H+2 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000
|
|
86 21H+3 -0.01015 -0.00950
|
|
87 21H-3 -0.13870 0.09949
|
|
88 21H+4 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000
|
|
90 21H+5 0.08223 0.03456
|
|
91 21H-5 -0.07128 0.12294
|
|
92 2 O 1S -0.07865 -2.66448
|
|
93 2S -0.04246 -4.99766
|
|
94 3S 0.38806 -5.91153
|
|
95 4S 0.54836 5.95871
|
|
96 5S -10.86908 3.19010
|
|
97 6S -5.97675 -0.51030
|
|
98 7PX 0.00285 -0.00230
|
|
99 7PY -0.07140 0.03679
|
|
100 7PZ 0.00000 0.00000
|
|
101 8PX -0.01199 0.01310
|
|
102 8PY 0.69804 -0.49756
|
|
103 8PZ 0.00000 0.00000
|
|
104 9PX 0.03517 -0.07654
|
|
105 9PY -4.42850 4.15709
|
|
106 9PZ 0.00000 0.00000
|
|
107 10PX -0.02621 0.01198
|
|
108 10PY -5.55091 -1.44522
|
|
109 10PZ 0.00000 0.00000
|
|
110 11PX 0.03195 0.03795
|
|
111 11PY -0.56860 -0.20413
|
|
112 11PZ 0.00000 0.00000
|
|
113 12D 0 -0.04483 0.06835
|
|
114 12D+1 0.00000 0.00000
|
|
115 12D-1 0.00000 0.00000
|
|
116 12D+2 -0.07351 0.10615
|
|
117 12D-2 -0.00030 0.00082
|
|
118 13D 0 0.05678 -0.14324
|
|
119 13D+1 0.00000 0.00000
|
|
120 13D-1 0.00000 0.00000
|
|
121 13D+2 0.08707 -0.21618
|
|
122 13D-2 -0.00219 -0.00205
|
|
123 14D 0 0.92469 -0.53594
|
|
124 14D+1 0.00000 0.00000
|
|
125 14D-1 0.00000 0.00000
|
|
126 14D+2 1.61141 -1.00091
|
|
127 14D-2 0.02961 -0.03730
|
|
128 15D 0 0.58137 0.62869
|
|
129 15D+1 0.00000 0.00000
|
|
130 15D-1 0.00000 0.00000
|
|
131 15D+2 1.07590 1.00390
|
|
132 15D-2 0.03087 -0.00006
|
|
133 16F 0 0.00000 0.00000
|
|
134 16F+1 -0.00576 0.00130
|
|
135 16F-1 -0.00963 0.05830
|
|
136 16F+2 0.00000 0.00000
|
|
137 16F-2 0.00000 0.00000
|
|
138 16F+3 0.00681 0.00491
|
|
139 16F-3 -0.01669 0.07215
|
|
140 17F 0 0.00000 0.00000
|
|
141 17F+1 0.01245 -0.00097
|
|
142 17F-1 0.22840 -0.29788
|
|
143 17F+2 0.00000 0.00000
|
|
144 17F-2 0.00000 0.00000
|
|
145 17F+3 -0.01652 -0.00465
|
|
146 17F-3 0.30547 -0.37357
|
|
147 18F 0 0.00000 0.00000
|
|
148 18F+1 -0.02652 -0.00178
|
|
149 18F-1 0.13587 0.28623
|
|
150 18F+2 0.00000 0.00000
|
|
151 18F-2 0.00000 0.00000
|
|
152 18F+3 -0.03714 0.00222
|
|
153 18F-3 0.18010 0.27415
|
|
154 19G 0 -0.03367 0.02397
|
|
155 19G+1 0.00000 0.00000
|
|
156 19G-1 0.00000 0.00000
|
|
157 19G+2 -0.05395 0.03312
|
|
158 19G-2 0.00232 0.00215
|
|
159 19G+3 0.00000 0.00000
|
|
160 19G-3 0.00000 0.00000
|
|
161 19G+4 -0.06914 0.03535
|
|
162 19G-4 0.00845 0.00556
|
|
163 20G 0 0.02478 0.01016
|
|
164 20G+1 0.00000 0.00000
|
|
165 20G-1 0.00000 0.00000
|
|
166 20G+2 0.04026 0.02128
|
|
167 20G-2 -0.00650 -0.00824
|
|
168 20G+3 0.00000 0.00000
|
|
169 20G-3 0.00000 0.00000
|
|
170 20G+4 0.03271 0.04683
|
|
171 20G-4 -0.02026 -0.01569
|
|
172 21H 0 0.00000 0.00000
|
|
173 21H+1 0.00109 0.00153
|
|
174 21H-1 0.03979 0.02800
|
|
175 21H+2 0.00000 0.00000
|
|
176 21H-2 0.00000 0.00000
|
|
177 21H+3 0.00053 0.00364
|
|
178 21H-3 0.03862 0.02878
|
|
179 21H+4 0.00000 0.00000
|
|
180 21H-4 0.00000 0.00000
|
|
181 21H+5 -0.00904 0.00073
|
|
182 21H-5 0.04230 0.03306
|
|
183 3 H 1S 0.14876 0.01411
|
|
184 2S 0.58791 -0.04211
|
|
185 3S -11.57168 -1.74150
|
|
186 4S -5.54434 -0.96031
|
|
187 5S -0.26687 0.01833
|
|
188 6PX 0.08136 0.00309
|
|
189 6PY -0.05570 0.01826
|
|
190 6PZ 0.00000 0.00000
|
|
191 7PX -0.05208 -0.01363
|
|
192 7PY 0.02619 -0.03429
|
|
193 7PZ 0.00000 0.00000
|
|
194 8PX -4.93328 -0.88608
|
|
195 8PY 3.50349 0.37053
|
|
196 8PZ 0.00000 0.00000
|
|
197 9PX -2.62449 -0.38620
|
|
198 9PY 1.78009 0.31031
|
|
199 9PZ 0.00000 0.00000
|
|
200 10D 0 -0.06518 0.00338
|
|
201 10D+1 0.00000 0.00000
|
|
202 10D-1 0.00000 0.00000
|
|
203 10D+2 0.02111 0.02527
|
|
204 10D-2 -0.09768 -0.00007
|
|
205 11D 0 0.63907 0.01404
|
|
206 11D+1 0.00000 0.00000
|
|
207 11D-1 0.00000 0.00000
|
|
208 11D+2 -0.32711 -0.14568
|
|
209 11D-2 1.01350 0.04161
|
|
210 12D 0 0.69203 0.14342
|
|
211 12D+1 0.00000 0.00000
|
|
212 12D-1 0.00000 0.00000
|
|
213 12D+2 -0.42527 -0.08790
|
|
214 12D-2 1.17240 0.10488
|
|
215 13F 0 0.00000 0.00000
|
|
216 13F+1 0.07178 0.00499
|
|
217 13F-1 -0.05143 0.00018
|
|
218 13F+2 0.00000 0.00000
|
|
219 13F-2 0.00000 0.00000
|
|
220 13F+3 0.02996 -0.00402
|
|
221 13F-3 0.12239 0.00835
|
|
222 14F 0 0.00000 0.00000
|
|
223 14F+1 0.17304 -0.01650
|
|
224 14F-1 -0.11894 0.00285
|
|
225 14F+2 0.00000 0.00000
|
|
226 14F-2 0.00000 0.00000
|
|
227 14F+3 0.09872 -0.05274
|
|
228 14F-3 0.24123 -0.00433
|
|
229 15G 0 -0.00064 0.00065
|
|
230 15G+1 0.00000 0.00000
|
|
231 15G-1 0.00000 0.00000
|
|
232 15G+2 -0.00010 -0.00535
|
|
233 15G-2 -0.00275 -0.00185
|
|
234 15G+3 0.00000 0.00000
|
|
235 15G-3 0.00000 0.00000
|
|
236 15G+4 0.01603 -0.00805
|
|
237 15G-4 0.01078 -0.00287
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.33282
|
|
2 2S -0.25950 0.21326
|
|
3 3S 0.04713 -0.03760 0.00678
|
|
4 4S -0.03339 0.05777 -0.00728 0.09563
|
|
5 5S -0.05279 0.09062 -0.01331 0.15103 0.32483
|
|
6 6S -0.02270 0.03928 -0.00719 0.06707 0.21232
|
|
7 7PX -0.00277 0.00468 -0.00098 0.00794 0.03504
|
|
8 7PY -0.00171 0.00294 -0.00092 0.00571 0.02767
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX -0.00470 0.00838 -0.00176 0.01481 0.06472
|
|
11 8PY -0.00309 0.00546 -0.00167 0.01067 0.05058
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX -0.00698 0.01231 -0.00253 0.02158 0.09141
|
|
14 9PY -0.00706 0.01195 -0.00273 0.02130 0.07567
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX -0.00756 0.01311 -0.00240 0.02252 0.07757
|
|
17 10PY -0.00862 0.01473 -0.00270 0.02521 0.07269
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX -0.00356 0.00617 -0.00117 0.01057 0.03687
|
|
20 11PY -0.00308 0.00530 -0.00089 0.00898 0.02521
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00028 -0.00034 0.00004 -0.00038 -0.00012
|
|
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 0.00015 -0.00022 0.00001 -0.00029 0.00011
|
|
26 12D-2 -0.00001 0.00003 -0.00002 0.00007 0.00092
|
|
27 13D 0 0.00021 -0.00062 0.00003 -0.00128 -0.00045
|
|
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 0.00014 -0.00042 -0.00003 -0.00078 0.00105
|
|
31 13D-2 -0.00009 0.00013 -0.00008 0.00022 0.00411
|
|
32 14D 0 0.00103 -0.00186 0.00023 -0.00312 -0.00555
|
|
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 0.00054 -0.00108 0.00005 -0.00177 -0.00104
|
|
36 14D-2 0.00000 0.00007 -0.00010 0.00020 0.00608
|
|
37 15D 0 0.00067 -0.00123 0.00027 -0.00220 -0.00929
|
|
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 -0.00002 0.00000 0.00001 0.00000 -0.00070
|
|
41 15D-2 -0.00040 0.00070 -0.00015 0.00120 0.00559
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 -0.00001 0.00002 0.00000 0.00004 0.00004
|
|
44 16F-1 0.00001 0.00003 0.00000 0.00009 -0.00002
|
|
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 -0.00002 0.00003 -0.00001 0.00004 0.00025
|
|
48 16F-3 -0.00004 0.00015 -0.00001 0.00032 0.00016
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 -0.00008 0.00015 -0.00002 0.00027 0.00056
|
|
51 17F-1 -0.00004 0.00012 0.00000 0.00023 -0.00007
|
|
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 -0.00009 0.00017 -0.00004 0.00032 0.00121
|
|
55 17F-3 -0.00032 0.00069 -0.00007 0.00127 0.00198
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 -0.00008 0.00016 -0.00003 0.00028 0.00120
|
|
58 18F-1 0.00000 0.00001 0.00001 0.00002 -0.00045
|
|
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 -0.00018 0.00033 -0.00006 0.00056 0.00178
|
|
62 18F-3 -0.00060 0.00108 -0.00016 0.00182 0.00426
|
|
63 19G 0 0.00001 0.00002 0.00000 0.00006 0.00002
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00001 0.00001 0.00000 0.00005 0.00000
|
|
67 19G-2 0.00000 0.00001 0.00000 0.00003 0.00005
|
|
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 0.00002 0.00001 0.00001 0.00005 -0.00009
|
|
71 19G-4 0.00000 -0.00001 0.00000 -0.00001 0.00000
|
|
72 20G 0 -0.00004 0.00009 -0.00001 0.00015 0.00025
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 -0.00003 0.00007 0.00000 0.00012 0.00006
|
|
76 20G-2 -0.00004 0.00007 -0.00001 0.00013 0.00036
|
|
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 0.00002 -0.00001 0.00002 -0.00002 -0.00052
|
|
80 20G-4 -0.00001 0.00000 0.00000 0.00000 0.00005
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 -0.00001 0.00000 -0.00002 -0.00002
|
|
83 21H-1 0.00000 -0.00001 0.00000 -0.00002 0.00004
|
|
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 -0.00001 0.00000 -0.00002 -0.00004
|
|
87 21H-3 0.00000 -0.00002 0.00000 -0.00006 -0.00003
|
|
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 0.00001 0.00000 0.00003 0.00008
|
|
91 21H-5 0.00001 -0.00004 0.00000 -0.00009 -0.00008
|
|
92 2 O 1S 0.00163 -0.00240 0.00022 -0.00266 0.00110
|
|
93 2S -0.00262 0.00381 -0.00022 0.00367 -0.00373
|
|
94 3S 0.00008 -0.00013 0.00004 -0.00033 -0.00082
|
|
95 4S -0.00359 0.00499 -0.00013 0.00344 -0.00839
|
|
96 5S -0.00230 0.00194 0.00046 -0.00387 -0.02814
|
|
97 6S 0.00706 -0.01290 0.00214 -0.02408 -0.06275
|
|
98 7PX 0.00118 -0.00205 0.00060 -0.00347 -0.02256
|
|
99 7PY -0.00540 0.00911 -0.00062 0.01433 0.00336
|
|
100 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8PX 0.00206 -0.00359 0.00106 -0.00609 -0.03935
|
|
102 8PY -0.00907 0.01534 -0.00103 0.02418 0.00532
|
|
103 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9PX 0.00303 -0.00527 0.00155 -0.00892 -0.05796
|
|
105 9PY -0.01393 0.02330 -0.00158 0.03632 0.00762
|
|
106 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 10PX 0.00335 -0.00580 0.00166 -0.00984 -0.06196
|
|
108 10PY -0.00938 0.01552 -0.00061 0.02372 -0.01468
|
|
109 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 11PX 0.00417 -0.00728 0.00167 -0.01251 -0.05860
|
|
111 11PY -0.00108 0.00175 0.00027 0.00241 -0.01647
|
|
112 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 12D 0 0.00005 -0.00009 0.00001 -0.00014 -0.00005
|
|
114 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 12D+2 0.00008 -0.00015 0.00001 -0.00025 -0.00011
|
|
117 12D-2 -0.00002 0.00004 -0.00001 0.00006 0.00020
|
|
118 13D 0 0.00019 -0.00033 0.00002 -0.00052 -0.00010
|
|
119 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 13D+2 0.00039 -0.00068 0.00005 -0.00108 -0.00064
|
|
122 13D-2 -0.00007 0.00013 -0.00002 0.00023 0.00069
|
|
123 14D 0 0.00078 -0.00129 0.00009 -0.00194 -0.00026
|
|
124 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 14D+2 0.00143 -0.00237 0.00017 -0.00360 -0.00084
|
|
127 14D-2 -0.00032 0.00056 -0.00009 0.00100 0.00284
|
|
128 15D 0 0.00031 -0.00049 -0.00004 -0.00062 0.00321
|
|
129 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 15D+2 0.00091 -0.00151 0.00003 -0.00222 0.00299
|
|
132 15D-2 0.00005 -0.00005 0.00003 -0.00004 -0.00126
|
|
133 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 16F+1 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
135 16F-1 0.00000 0.00000 0.00000 -0.00001 -0.00001
|
|
136 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 16F+3 0.00000 -0.00001 0.00000 -0.00002 -0.00005
|
|
139 16F-3 0.00001 -0.00003 0.00000 -0.00005 -0.00005
|
|
140 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 17F+1 0.00002 -0.00003 0.00000 -0.00005 -0.00016
|
|
142 17F-1 0.00012 -0.00020 0.00001 -0.00029 0.00010
|
|
143 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
145 17F+3 0.00007 -0.00011 0.00002 -0.00019 -0.00051
|
|
146 17F-3 0.00020 -0.00034 0.00002 -0.00053 -0.00008
|
|
147 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 18F+1 -0.00002 0.00003 -0.00001 0.00004 0.00014
|
|
149 18F-1 0.00017 -0.00028 0.00000 -0.00041 0.00066
|
|
150 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
151 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 18F+3 0.00001 -0.00003 0.00000 -0.00007 0.00010
|
|
153 18F-3 0.00030 -0.00051 0.00002 -0.00076 0.00049
|
|
154 19G 0 0.00000 0.00001 0.00000 0.00001 0.00000
|
|
155 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
156 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
157 19G+2 -0.00001 0.00001 0.00000 0.00002 0.00000
|
|
158 19G-2 0.00000 0.00000 0.00000 -0.00001 -0.00002
|
|
159 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
160 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 19G+4 -0.00001 0.00002 0.00000 0.00003 0.00000
|
|
162 19G-4 0.00000 -0.00001 0.00000 -0.00001 -0.00004
|
|
163 20G 0 -0.00003 0.00005 0.00000 0.00008 -0.00008
|
|
164 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 20G+2 -0.00004 0.00008 0.00000 0.00012 -0.00012
|
|
167 20G-2 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
168 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 20G+4 -0.00006 0.00011 0.00000 0.00017 -0.00013
|
|
171 20G-4 0.00001 -0.00002 0.00000 -0.00003 -0.00001
|
|
172 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
174 21H-1 0.00000 0.00001 0.00000 0.00002 -0.00002
|
|
175 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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176 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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177 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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178 21H-3 0.00000 0.00001 0.00000 0.00002 -0.00002
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179 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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180 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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181 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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182 21H-5 0.00000 0.00001 0.00000 0.00003 -0.00003
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|
183 3 H 1S -0.00171 0.00285 -0.00028 0.00460 -0.00007
|
|
184 2S -0.00392 0.00650 -0.00063 0.01046 -0.00050
|
|
185 3S -0.00645 0.01058 -0.00069 0.01675 -0.02339
|
|
186 4S 0.00331 -0.00649 0.00244 -0.01250 -0.11623
|
|
187 5S 0.00283 -0.00497 0.00102 -0.00859 -0.03588
|
|
188 6PX -0.00009 0.00016 -0.00002 0.00027 0.00038
|
|
189 6PY 0.00003 -0.00005 0.00000 -0.00009 0.00006
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|
190 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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191 7PX -0.00041 0.00068 -0.00010 0.00112 0.00200
|
|
192 7PY 0.00015 -0.00026 0.00003 -0.00041 -0.00018
|
|
193 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
194 8PX -0.00104 0.00179 -0.00016 0.00297 -0.00036
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|
195 8PY 0.00031 -0.00053 -0.00003 -0.00080 0.00475
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|
196 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
197 9PX 0.00048 -0.00095 0.00035 -0.00181 -0.01640
|
|
198 9PY -0.00054 0.00103 -0.00033 0.00194 0.01417
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|
199 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
200 10D 0 0.00002 -0.00003 0.00000 -0.00004 -0.00006
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201 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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202 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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203 10D+2 -0.00002 0.00003 -0.00001 0.00005 0.00015
|
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204 10D-2 0.00002 -0.00003 0.00000 -0.00005 -0.00004
|
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205 11D 0 0.00005 -0.00010 0.00001 -0.00017 0.00008
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206 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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207 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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208 11D+2 -0.00008 0.00013 -0.00002 0.00022 0.00038
|
|
209 11D-2 0.00007 -0.00014 0.00001 -0.00025 0.00039
|
|
210 12D 0 -0.00005 0.00008 -0.00004 0.00015 0.00194
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|
211 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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212 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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213 12D+2 0.00007 -0.00011 0.00003 -0.00017 -0.00137
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214 12D-2 -0.00007 0.00012 -0.00007 0.00023 0.00336
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215 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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216 13F+1 0.00001 -0.00002 0.00000 -0.00002 -0.00002
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217 13F-1 0.00000 0.00001 0.00000 0.00001 -0.00001
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218 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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219 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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220 13F+3 -0.00001 0.00001 0.00000 0.00001 0.00008
|
|
221 13F-3 0.00001 -0.00002 0.00000 -0.00004 -0.00003
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222 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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223 14F+1 -0.00002 0.00003 -0.00001 0.00004 0.00034
|
|
224 14F-1 0.00001 -0.00001 0.00000 -0.00001 -0.00018
|
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225 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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226 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
227 14F+3 0.00001 -0.00002 0.00000 -0.00004 0.00002
|
|
228 14F-3 -0.00002 0.00002 -0.00001 0.00003 0.00056
|
|
229 15G 0 0.00000 0.00000 0.00000 0.00000 -0.00001
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230 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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231 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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232 15G+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
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233 15G-2 0.00000 0.00000 0.00000 0.00001 -0.00002
|
|
234 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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235 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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236 15G+4 0.00000 0.00000 0.00000 -0.00001 0.00002
|
|
237 15G-4 0.00000 0.00000 0.00000 -0.00001 0.00002
|
|
6 7 8 9 10
|
|
6 6S 0.17947
|
|
7 7PX 0.03403 0.01136
|
|
8 7PY 0.02527 0.00219 0.01024
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00384
|
|
10 8PX 0.06266 0.02054 0.00420 0.00000 0.03718
|
|
11 8PY 0.04611 0.00421 0.01824 0.00000 0.00803
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00680 0.00000
|
|
13 9PX 0.08746 0.02925 0.00617 0.00000 0.05290
|
|
14 9PY 0.06317 0.00588 0.02244 0.00000 0.01121
|
|
15 9PZ 0.00000 0.00000 0.00000 0.01033 0.00000
|
|
16 10PX 0.06838 0.02115 0.00547 0.00000 0.03831
|
|
17 10PY 0.05692 0.00773 0.01361 0.00000 0.01442
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00808 0.00000
|
|
19 11PX 0.03272 0.00762 0.00357 0.00000 0.01393
|
|
20 11PY 0.01997 0.00414 0.00208 0.00000 0.00759
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00188 0.00000
|
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22 12D 0 0.00030 0.00009 0.00012 0.00000 0.00016
|
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23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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24 12D-1 0.00000 0.00000 0.00000 -0.00015 0.00000
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25 12D+2 0.00040 -0.00001 0.00033 0.00000 0.00000
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26 12D-2 0.00110 0.00020 0.00000 0.00000 0.00038
|
|
27 13D 0 0.00093 0.00027 0.00048 0.00000 0.00050
|
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28 13D+1 0.00000 0.00000 0.00000 -0.00004 0.00000
|
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29 13D-1 0.00000 0.00000 0.00000 -0.00085 0.00000
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213 12D+2 0.00000 0.00000 0.00003
|
|
214 12D-2 0.00000 0.00000 -0.00007 0.00015
|
|
215 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
217 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
218 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
219 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
220 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
223 14F+1 0.00000 0.00000 -0.00001 0.00002 0.00000
|
|
224 14F-1 0.00000 0.00000 0.00001 -0.00001 0.00000
|
|
225 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 14F-3 0.00000 0.00000 -0.00001 0.00003 0.00000
|
|
229 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
233 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
235 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
237 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 217 218 219 220
|
|
216 13F+1 0.00000
|
|
217 13F-1 0.00000 0.00000
|
|
218 13F+2 0.00000 0.00000 0.00000
|
|
219 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
220 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
223 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
233 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
235 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
237 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 222 223 224 225
|
|
221 13F-3 0.00000
|
|
222 14F 0 0.00000 0.00000
|
|
223 14F+1 0.00000 0.00000 0.00000
|
|
224 14F-1 0.00000 0.00000 0.00000 0.00000
|
|
225 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
233 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
235 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
237 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 227 228 229 230
|
|
226 14F-2 0.00000
|
|
227 14F+3 0.00000 0.00000
|
|
228 14F-3 0.00000 0.00000 0.00001
|
|
229 15G 0 0.00000 0.00000 0.00000 0.00000
|
|
230 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
233 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
235 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
237 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 232 233 234 235
|
|
231 15G-1 0.00000
|
|
232 15G+2 0.00000 0.00000
|
|
233 15G-2 0.00000 0.00000 0.00000
|
|
234 15G+3 0.00000 0.00000 0.00000 0.00000
|
|
235 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
237 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 237
|
|
236 15G+4 0.00000
|
|
237 15G-4 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.33072
|
|
2 2S -0.25586 0.20693
|
|
3 3S 0.04644 -0.03641 0.00656
|
|
4 4S -0.02715 0.04691 -0.00522 0.07701
|
|
5 5S -0.03130 0.05326 -0.00624 0.08695 0.10431
|
|
6 6S -0.00374 0.00633 -0.00096 0.01055 0.01782
|
|
7 7PX 0.00114 -0.00213 0.00031 -0.00373 -0.00514
|
|
8 7PY 0.00035 -0.00063 -0.00024 -0.00043 0.00657
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00249 -0.00412 0.00061 -0.00664 -0.00909
|
|
11 8PY 0.00069 -0.00111 -0.00042 -0.00060 0.01179
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00301 -0.00505 0.00075 -0.00819 -0.01103
|
|
14 9PY -0.00170 0.00264 -0.00097 0.00533 0.02072
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00013 -0.00026 0.00013 -0.00042 -0.00138
|
|
17 10PY -0.00325 0.00539 -0.00093 0.00919 0.01757
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00004 -0.00008 0.00001 -0.00015 0.00001
|
|
20 11PY -0.00088 0.00149 -0.00017 0.00243 0.00269
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00031 -0.00040 0.00005 -0.00048 -0.00046
|
|
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 0.00017 -0.00026 0.00002 -0.00036 -0.00015
|
|
26 12D-2 0.00013 -0.00022 0.00003 -0.00035 -0.00054
|
|
27 13D 0 0.00031 -0.00078 0.00006 -0.00156 -0.00143
|
|
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 0.00028 -0.00065 0.00002 -0.00118 -0.00032
|
|
31 13D-2 0.00056 -0.00099 0.00013 -0.00172 -0.00256
|
|
32 14D 0 0.00068 -0.00125 0.00012 -0.00208 -0.00194
|
|
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 0.00045 -0.00093 0.00002 -0.00151 -0.00016
|
|
36 14D-2 0.00101 -0.00169 0.00023 -0.00282 -0.00431
|
|
37 15D 0 -0.00030 0.00046 -0.00005 0.00071 0.00070
|
|
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 -0.00013 0.00019 -0.00003 0.00032 0.00042
|
|
41 15D-2 0.00032 -0.00055 0.00009 -0.00095 -0.00179
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 -0.00001 0.00002 0.00000 0.00004 0.00005
|
|
44 16F-1 0.00000 0.00004 0.00000 0.00011 0.00005
|
|
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 0.00002 -0.00003 0.00000 -0.00005 -0.00009
|
|
48 16F-3 -0.00006 0.00018 -0.00001 0.00037 0.00033
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 -0.00004 0.00008 -0.00001 0.00016 0.00017
|
|
51 17F-1 -0.00006 0.00016 -0.00001 0.00030 0.00015
|
|
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 0.00005 -0.00006 0.00001 -0.00009 -0.00018
|
|
55 17F-3 -0.00020 0.00048 -0.00004 0.00092 0.00079
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00005 -0.00007 0.00001 -0.00010 -0.00012
|
|
58 18F-1 -0.00005 0.00010 0.00000 0.00017 0.00005
|
|
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 -0.00001 0.00002 0.00000 0.00002 -0.00005
|
|
62 18F-3 -0.00026 0.00049 -0.00005 0.00081 0.00079
|
|
63 19G 0 0.00000 0.00002 0.00000 0.00007 0.00005
|
|
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 0.00001 0.00002 0.00000 0.00006 0.00002
|
|
67 19G-2 0.00000 0.00001 0.00000 0.00003 0.00004
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00003 0.00000 0.00009 0.00003
|
|
71 19G-4 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
72 20G 0 -0.00002 0.00005 0.00000 0.00010 0.00006
|
|
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 -0.00003 0.00007 0.00000 0.00012 0.00005
|
|
76 20G-2 -0.00001 0.00002 0.00000 0.00004 0.00005
|
|
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 -0.00003 0.00008 0.00000 0.00014 0.00002
|
|
80 20G-4 0.00000 -0.00002 0.00000 -0.00003 -0.00005
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 -0.00001 0.00000 -0.00002 -0.00002
|
|
83 21H-1 0.00000 -0.00001 0.00000 -0.00003 -0.00001
|
|
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 -0.00001 -0.00001
|
|
87 21H-3 0.00000 -0.00003 0.00000 -0.00007 -0.00005
|
|
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 0.00001 0.00000 0.00002 0.00004
|
|
91 21H-5 0.00000 -0.00003 0.00000 -0.00008 -0.00004
|
|
92 2 O 1S 0.00199 -0.00302 0.00034 -0.00371 -0.00253
|
|
93 2S -0.00325 0.00492 -0.00043 0.00556 0.00279
|
|
94 3S 0.00004 -0.00006 0.00003 -0.00020 -0.00038
|
|
95 4S -0.00452 0.00659 -0.00043 0.00619 0.00107
|
|
96 5S -0.00476 0.00621 -0.00035 0.00346 -0.00294
|
|
97 6S 0.00182 -0.00378 0.00041 -0.00844 -0.00893
|
|
98 7PX -0.00193 0.00335 -0.00042 0.00579 0.00929
|
|
99 7PY -0.00624 0.01057 -0.00089 0.01683 0.01194
|
|
100 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8PX -0.00334 0.00580 -0.00072 0.01002 0.01607
|
|
102 8PY -0.01051 0.01784 -0.00150 0.02847 0.02008
|
|
103 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9PX -0.00494 0.00858 -0.00107 0.01482 0.02375
|
|
105 9PY -0.01618 0.02720 -0.00232 0.04301 0.03065
|
|
106 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 10PX -0.00503 0.00876 -0.00110 0.01514 0.02399
|
|
108 10PY -0.01315 0.02208 -0.00185 0.03496 0.02399
|
|
109 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 11PX -0.00276 0.00478 -0.00061 0.00818 0.01259
|
|
111 11PY -0.00319 0.00541 -0.00042 0.00869 0.00512
|
|
112 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 12D 0 0.00006 -0.00010 0.00001 -0.00016 -0.00012
|
|
114 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 12D+2 0.00009 -0.00017 0.00001 -0.00027 -0.00020
|
|
117 12D-2 0.00000 0.00001 0.00000 0.00002 0.00003
|
|
118 13D 0 0.00023 -0.00039 0.00003 -0.00062 -0.00045
|
|
119 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 13D+2 0.00041 -0.00071 0.00006 -0.00114 -0.00084
|
|
122 13D-2 -0.00002 0.00003 0.00000 0.00006 0.00012
|
|
123 14D 0 0.00093 -0.00155 0.00014 -0.00239 -0.00178
|
|
124 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 14D+2 0.00166 -0.00277 0.00024 -0.00429 -0.00319
|
|
127 14D-2 -0.00011 0.00020 -0.00002 0.00037 0.00067
|
|
128 15D 0 0.00075 -0.00125 0.00010 -0.00192 -0.00128
|
|
129 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 15D+2 0.00150 -0.00252 0.00022 -0.00396 -0.00298
|
|
132 15D-2 -0.00018 0.00035 -0.00004 0.00065 0.00109
|
|
133 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 16F+1 0.00000 0.00001 0.00000 0.00001 0.00002
|
|
135 16F-1 0.00000 0.00000 0.00000 -0.00001 -0.00001
|
|
136 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 16F-3 0.00001 -0.00002 0.00000 -0.00004 -0.00003
|
|
140 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 17F-1 0.00015 -0.00026 0.00002 -0.00040 -0.00026
|
|
143 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 17F+3 0.00003 -0.00005 0.00001 -0.00008 -0.00014
|
|
146 17F-3 0.00023 -0.00040 0.00003 -0.00062 -0.00041
|
|
147 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 18F-1 0.00028 -0.00048 0.00004 -0.00074 -0.00050
|
|
150 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
151 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 18F+3 0.00005 -0.00010 0.00001 -0.00018 -0.00031
|
|
153 18F-3 0.00043 -0.00073 0.00006 -0.00114 -0.00079
|
|
154 19G 0 -0.00001 0.00001 0.00000 0.00002 0.00001
|
|
155 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
156 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 19G+2 -0.00001 0.00001 0.00000 0.00002 0.00002
|
|
158 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
160 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 19G+4 -0.00001 0.00002 0.00000 0.00003 0.00002
|
|
162 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
163 20G 0 -0.00004 0.00008 -0.00001 0.00012 0.00007
|
|
164 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 20G+2 -0.00007 0.00012 -0.00001 0.00019 0.00011
|
|
167 20G-2 0.00001 -0.00001 0.00000 -0.00002 -0.00003
|
|
168 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 20G+4 -0.00009 0.00016 -0.00001 0.00026 0.00016
|
|
171 20G-4 0.00002 -0.00004 0.00000 -0.00006 -0.00009
|
|
172 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
174 21H-1 -0.00001 0.00002 0.00000 0.00003 0.00002
|
|
175 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
176 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
177 21H+3 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
178 21H-3 -0.00001 0.00002 0.00000 0.00003 0.00002
|
|
179 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
180 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
181 21H+5 -0.00001 0.00001 0.00000 0.00001 0.00001
|
|
182 21H-5 -0.00001 0.00002 0.00000 0.00005 0.00003
|
|
183 3 H 1S -0.00277 0.00470 -0.00063 0.00778 0.01088
|
|
184 2S -0.00639 0.01081 -0.00145 0.01785 0.02494
|
|
185 3S -0.01424 0.02411 -0.00325 0.03996 0.05648
|
|
186 4S -0.01298 0.02182 -0.00292 0.03606 0.05088
|
|
187 5S -0.00131 0.00222 -0.00035 0.00374 0.00656
|
|
188 6PX -0.00009 0.00015 -0.00002 0.00027 0.00037
|
|
189 6PY 0.00006 -0.00010 0.00001 -0.00017 -0.00021
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205 11D 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
206 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
207 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
208 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
209 11D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
210 12D 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
211 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
212 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
213 12D+2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
214 12D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
215 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
217 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
218 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
219 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
220 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
223 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
233 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
235 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
237 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
206 207 208 209 210
|
|
206 11D+1 0.00000
|
|
207 11D-1 0.00000 0.00000
|
|
208 11D+2 0.00000 0.00000 0.00000
|
|
209 11D-2 0.00000 0.00000 -0.00001 0.00001
|
|
210 12D 0 0.00000 0.00000 -0.00001 0.00001 0.00001
|
|
211 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
212 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
213 12D+2 0.00000 0.00000 0.00001 -0.00001 -0.00001
|
|
214 12D-2 0.00000 0.00000 -0.00001 0.00002 0.00002
|
|
215 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
217 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
218 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
219 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
220 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
223 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
233 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
235 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
237 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
211 212 213 214 215
|
|
211 12D+1 0.00000
|
|
212 12D-1 0.00000 0.00000
|
|
213 12D+2 0.00000 0.00000 0.00001
|
|
214 12D-2 0.00000 0.00000 -0.00002 0.00003
|
|
215 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
217 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
218 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
219 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
220 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
223 14F+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
224 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 14F-3 0.00000 0.00000 -0.00001 0.00001 0.00000
|
|
229 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
233 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
235 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
237 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 217 218 219 220
|
|
216 13F+1 0.00000
|
|
217 13F-1 0.00000 0.00000
|
|
218 13F+2 0.00000 0.00000 0.00000
|
|
219 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
220 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
223 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
233 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
235 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
237 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 222 223 224 225
|
|
221 13F-3 0.00000
|
|
222 14F 0 0.00000 0.00000
|
|
223 14F+1 0.00000 0.00000 0.00000
|
|
224 14F-1 0.00000 0.00000 0.00000 0.00000
|
|
225 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
233 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
235 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
237 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 227 228 229 230
|
|
226 14F-2 0.00000
|
|
227 14F+3 0.00000 0.00000
|
|
228 14F-3 0.00000 0.00000 0.00000
|
|
229 15G 0 0.00000 0.00000 0.00000 0.00000
|
|
230 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
233 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
235 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
237 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 232 233 234 235
|
|
231 15G-1 0.00000
|
|
232 15G+2 0.00000 0.00000
|
|
233 15G-2 0.00000 0.00000 0.00000
|
|
234 15G+3 0.00000 0.00000 0.00000 0.00000
|
|
235 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
237 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 237
|
|
236 15G+4 0.00000
|
|
237 15G-4 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.66354
|
|
2 2S 0.42829 0.42019
|
|
3 3S 0.04618 0.06118 0.01334
|
|
4 4S -0.01648 -0.05583 -0.01058 0.17263
|
|
5 5S -0.01215 -0.04380 -0.01095 0.20469 0.42915
|
|
6 6S -0.00196 -0.00737 -0.00260 0.04459 0.19771
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 2 O 1S 0.00000 0.00000 0.00000 -0.00006 -0.00004
|
|
93 2S 0.00000 0.00000 0.00000 -0.00020 0.00006
|
|
94 3S 0.00000 0.00000 0.00000 -0.00003 -0.00016
|
|
95 4S -0.00002 -0.00010 -0.00002 0.00121 -0.00178
|
|
96 5S -0.00018 -0.00047 0.00001 -0.00011 -0.01297
|
|
97 6S 0.00042 0.00171 0.00052 -0.01228 -0.04152
|
|
98 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 7PY 0.00000 0.00000 0.00000 0.00087 0.00050
|
|
100 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 8PY -0.00001 -0.00014 -0.00007 0.00552 0.00283
|
|
103 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 9PY -0.00078 -0.00329 -0.00061 0.02281 0.01065
|
|
106 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 10PY -0.00198 -0.00703 -0.00086 0.03099 0.00498
|
|
109 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 11PY -0.00032 -0.00114 -0.00004 0.00562 -0.00723
|
|
112 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 12D+2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
117 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 13D 0 0.00000 0.00000 0.00000 0.00004 0.00001
|
|
119 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 13D+2 0.00000 -0.00001 0.00000 0.00015 0.00005
|
|
122 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 14D 0 -0.00004 -0.00016 -0.00003 0.00059 0.00014
|
|
124 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 14D+2 -0.00013 -0.00050 -0.00008 0.00185 0.00049
|
|
127 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 15D 0 -0.00007 -0.00022 -0.00001 0.00065 -0.00032
|
|
129 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 15D+2 -0.00027 -0.00090 -0.00009 0.00272 0.00000
|
|
132 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 17F-1 0.00000 -0.00001 0.00000 0.00004 0.00000
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|
|
237 15G-4 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.10246 0.55218 0.55028 0.00189
|
|
2 2S 0.78459 0.39125 0.39334 -0.00209
|
|
3 3S 0.09442 0.04603 0.04839 -0.00236
|
|
4 4S 0.43553 0.23621 0.19932 0.03690
|
|
5 5S 0.67929 0.41082 0.26847 0.14235
|
|
6 6S 0.20731 0.15806 0.04924 0.10882
|
|
7 7PX 0.06074 0.04408 0.01666 0.02741
|
|
8 7PY 0.07597 0.04177 0.03421 0.00756
|
|
9 7PZ 0.03135 0.01568 0.01568 0.00000
|
|
10 8PX 0.18988 0.13587 0.05401 0.08186
|
|
11 8PY 0.23974 0.13104 0.10870 0.02234
|
|
12 8PZ 0.10106 0.05053 0.05053 0.00000
|
|
13 9PX 0.35510 0.24365 0.11144 0.13221
|
|
14 9PY 0.33657 0.18498 0.15160 0.03338
|
|
15 9PZ 0.20980 0.10490 0.10490 0.00000
|
|
16 10PX 0.23789 0.16501 0.07288 0.09212
|
|
17 10PY 0.13313 0.07819 0.05495 0.02324
|
|
18 10PZ 0.16862 0.08431 0.08431 0.00000
|
|
19 11PX 0.04369 0.03674 0.00695 0.02980
|
|
20 11PY 0.01278 0.00855 0.00424 0.00431
|
|
21 11PZ 0.02825 0.01412 0.01412 0.00000
|
|
22 12D 0 0.00016 0.00009 0.00007 0.00001
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00025 0.00013 0.00013 0.00000
|
|
25 12D+2 0.00051 0.00026 0.00025 0.00000
|
|
26 12D-2 0.00047 0.00032 0.00016 0.00016
|
|
27 13D 0 0.00164 0.00087 0.00077 0.00010
|
|
28 13D+1 0.00001 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00461 0.00231 0.00231 0.00000
|
|
30 13D+2 0.00555 0.00280 0.00275 0.00004
|
|
31 13D-2 0.00776 0.00508 0.00268 0.00239
|
|
32 14D 0 0.00268 0.00100 0.00169 -0.00069
|
|
33 14D+1 0.00004 0.00002 0.00002 0.00000
|
|
34 14D-1 0.02245 0.01122 0.01122 0.00000
|
|
35 14D+2 0.01247 0.00624 0.00623 0.00001
|
|
36 14D-2 0.02958 0.01904 0.01054 0.00851
|
|
37 15D 0 0.00130 -0.00025 0.00156 -0.00181
|
|
38 15D+1 0.00007 0.00003 0.00003 0.00000
|
|
39 15D-1 0.01828 0.00914 0.00914 0.00000
|
|
40 15D+2 0.00641 0.00327 0.00314 0.00013
|
|
41 15D-2 0.01870 0.01306 0.00564 0.00742
|
|
42 16F 0 0.00007 0.00003 0.00003 0.00000
|
|
43 16F+1 0.00001 0.00001 0.00001 0.00000
|
|
44 16F-1 0.00011 0.00006 0.00006 0.00000
|
|
45 16F+2 0.00014 0.00007 0.00007 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00024 0.00013 0.00011 0.00002
|
|
48 16F-3 0.00022 0.00011 0.00011 0.00001
|
|
49 17F 0 0.00105 0.00052 0.00052 0.00000
|
|
50 17F+1 0.00032 0.00016 0.00016 0.00000
|
|
51 17F-1 0.00063 0.00031 0.00031 0.00000
|
|
52 17F+2 0.00177 0.00089 0.00089 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00298 0.00168 0.00131 0.00037
|
|
55 17F-3 0.00111 0.00048 0.00064 -0.00016
|
|
56 18F 0 0.00161 0.00080 0.00080 0.00000
|
|
57 18F+1 0.00032 0.00018 0.00014 0.00004
|
|
58 18F-1 0.00038 0.00018 0.00020 -0.00003
|
|
59 18F+2 0.00331 0.00166 0.00166 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00398 0.00242 0.00156 0.00087
|
|
62 18F-3 0.00112 0.00030 0.00082 -0.00052
|
|
63 19G 0 0.00002 0.00001 0.00001 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00006 0.00003 0.00003 0.00000
|
|
66 19G+2 0.00004 0.00002 0.00002 0.00000
|
|
67 19G-2 0.00001 0.00001 0.00001 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00006 0.00003 0.00003 0.00000
|
|
70 19G+4 0.00009 0.00005 0.00005 0.00000
|
|
71 19G-4 0.00013 0.00007 0.00007 0.00000
|
|
72 20G 0 0.00001 0.00000 0.00001 -0.00001
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00049 0.00024 0.00024 0.00000
|
|
75 20G+2 0.00008 0.00004 0.00004 0.00000
|
|
76 20G-2 -0.00001 -0.00003 0.00002 -0.00005
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00061 0.00030 0.00030 0.00000
|
|
79 20G+4 0.00028 0.00013 0.00015 -0.00002
|
|
80 20G-4 0.00126 0.00062 0.00064 -0.00003
|
|
81 21H 0 0.00003 0.00001 0.00001 0.00000
|
|
82 21H+1 0.00001 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00002 0.00001 0.00001 0.00000
|
|
84 21H+2 0.00004 0.00002 0.00002 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00001 0.00001 0.00001 0.00000
|
|
87 21H-3 0.00002 0.00001 0.00001 0.00000
|
|
88 21H+4 0.00003 0.00002 0.00002 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00008 0.00004 0.00004 -0.00001
|
|
91 21H-5 0.00005 0.00003 0.00003 0.00000
|
|
92 2 O 1S 1.12315 0.56160 0.56155 0.00005
|
|
93 2S 0.78347 0.39170 0.39176 -0.00006
|
|
94 3S 0.09546 0.04774 0.04772 0.00003
|
|
95 4S 0.56966 0.28521 0.28445 0.00076
|
|
96 5S 0.92495 0.46260 0.46235 0.00024
|
|
97 6S 0.28687 0.13832 0.14855 -0.01022
|
|
98 7PX 0.11717 0.06642 0.05075 0.01567
|
|
99 7PY 0.10473 0.05294 0.05179 0.00116
|
|
100 7PZ 0.08787 0.04393 0.04393 0.00000
|
|
101 8PX 0.32790 0.18494 0.14297 0.04197
|
|
102 8PY 0.29966 0.15137 0.14829 0.00307
|
|
103 8PZ 0.25000 0.12500 0.12500 0.00000
|
|
104 9PX 0.58462 0.32434 0.26028 0.06405
|
|
105 9PY 0.55260 0.27848 0.27412 0.00435
|
|
106 9PZ 0.47113 0.23556 0.23556 0.00000
|
|
107 10PX 0.51033 0.27438 0.23595 0.03843
|
|
108 10PY 0.42735 0.21235 0.21500 -0.00265
|
|
109 10PZ 0.44093 0.22047 0.22047 0.00000
|
|
110 11PX 0.13146 0.06308 0.06838 -0.00531
|
|
111 11PY 0.06208 0.02721 0.03487 -0.00767
|
|
112 11PZ 0.13243 0.06621 0.06621 0.00000
|
|
113 12D 0 0.00003 0.00001 0.00001 0.00000
|
|
114 12D+1 0.00000 0.00000 0.00000 0.00000
|
|
115 12D-1 0.00005 0.00003 0.00003 0.00000
|
|
116 12D+2 0.00009 0.00004 0.00004 0.00000
|
|
117 12D-2 0.00004 0.00002 0.00002 0.00000
|
|
118 13D 0 0.00035 0.00018 0.00017 0.00000
|
|
119 13D+1 0.00000 0.00000 0.00000 0.00000
|
|
120 13D-1 0.00077 0.00039 0.00039 0.00000
|
|
121 13D+2 0.00112 0.00056 0.00056 0.00000
|
|
122 13D-2 0.00062 0.00033 0.00029 0.00004
|
|
123 14D 0 0.00250 0.00125 0.00125 0.00000
|
|
124 14D+1 0.00000 0.00000 0.00000 0.00000
|
|
125 14D-1 0.00689 0.00345 0.00345 0.00000
|
|
126 14D+2 0.00804 0.00399 0.00404 -0.00005
|
|
127 14D-2 0.00572 0.00319 0.00254 0.00065
|
|
128 15D 0 0.00086 0.00022 0.00064 -0.00043
|
|
129 15D+1 0.00001 0.00000 0.00000 0.00000
|
|
130 15D-1 0.00951 0.00475 0.00475 0.00000
|
|
131 15D+2 0.00419 0.00135 0.00283 -0.00148
|
|
132 15D-2 0.00400 0.00110 0.00291 -0.00181
|
|
133 16F 0 0.00000 0.00000 0.00000 0.00000
|
|
134 16F+1 0.00000 0.00000 0.00000 0.00000
|
|
135 16F-1 0.00000 0.00000 0.00000 0.00000
|
|
136 16F+2 0.00000 0.00000 0.00000 0.00000
|
|
137 16F-2 0.00000 0.00000 0.00000 0.00000
|
|
138 16F+3 0.00001 0.00000 0.00000 0.00000
|
|
139 16F-3 0.00001 0.00000 0.00000 0.00000
|
|
140 17F 0 0.00014 0.00007 0.00007 0.00000
|
|
141 17F+1 0.00002 0.00001 0.00001 0.00000
|
|
142 17F-1 0.00021 0.00011 0.00010 0.00001
|
|
143 17F+2 0.00031 0.00015 0.00015 0.00000
|
|
144 17F-2 0.00000 0.00000 0.00000 0.00000
|
|
145 17F+3 0.00042 0.00023 0.00019 0.00004
|
|
146 17F-3 0.00045 0.00023 0.00022 0.00000
|
|
147 18F 0 0.00043 0.00021 0.00021 0.00000
|
|
148 18F+1 0.00000 -0.00001 0.00001 -0.00002
|
|
149 18F-1 0.00020 0.00009 0.00011 -0.00002
|
|
150 18F+2 0.00109 0.00054 0.00054 0.00000
|
|
151 18F-2 0.00000 0.00000 0.00000 0.00000
|
|
152 18F+3 0.00100 0.00041 0.00059 -0.00019
|
|
153 18F-3 0.00050 0.00020 0.00030 -0.00009
|
|
154 19G 0 0.00000 0.00000 0.00000 0.00000
|
|
155 19G+1 0.00000 0.00000 0.00000 0.00000
|
|
156 19G-1 0.00000 0.00000 0.00000 0.00000
|
|
157 19G+2 0.00000 0.00000 0.00000 0.00000
|
|
158 19G-2 0.00000 0.00000 0.00000 0.00000
|
|
159 19G+3 0.00000 0.00000 0.00000 0.00000
|
|
160 19G-3 0.00000 0.00000 0.00000 0.00000
|
|
161 19G+4 0.00000 0.00000 0.00000 0.00000
|
|
162 19G-4 0.00000 0.00000 0.00000 0.00000
|
|
163 20G 0 0.00002 0.00001 0.00001 0.00000
|
|
164 20G+1 0.00000 0.00000 0.00000 0.00000
|
|
165 20G-1 0.00013 0.00007 0.00007 0.00000
|
|
166 20G+2 0.00005 0.00003 0.00002 0.00001
|
|
167 20G-2 0.00002 0.00001 0.00001 0.00000
|
|
168 20G+3 0.00000 0.00000 0.00000 0.00000
|
|
169 20G-3 0.00011 0.00006 0.00006 0.00000
|
|
170 20G+4 0.00010 0.00005 0.00005 0.00001
|
|
171 20G-4 0.00016 0.00008 0.00009 -0.00001
|
|
172 21H 0 0.00000 0.00000 0.00000 0.00000
|
|
173 21H+1 0.00000 0.00000 0.00000 0.00000
|
|
174 21H-1 0.00000 0.00000 0.00000 0.00000
|
|
175 21H+2 0.00000 0.00000 0.00000 0.00000
|
|
176 21H-2 0.00000 0.00000 0.00000 0.00000
|
|
177 21H+3 0.00000 0.00000 0.00000 0.00000
|
|
178 21H-3 0.00000 0.00000 0.00000 0.00000
|
|
179 21H+4 0.00000 0.00000 0.00000 0.00000
|
|
180 21H-4 0.00000 0.00000 0.00000 0.00000
|
|
181 21H+5 0.00001 0.00000 0.00000 0.00000
|
|
182 21H-5 0.00001 0.00000 0.00000 0.00000
|
|
183 3 H 1S 0.03352 0.01891 0.01461 0.00431
|
|
184 2S 0.13815 0.07728 0.06087 0.01641
|
|
185 3S 0.41056 0.23156 0.17901 0.05255
|
|
186 4S 0.34013 0.19657 0.14356 0.05302
|
|
187 5S 0.03178 0.01491 0.01687 -0.00196
|
|
188 6PX 0.00017 0.00009 0.00009 0.00000
|
|
189 6PY 0.00008 0.00005 0.00003 0.00001
|
|
190 6PZ 0.00001 0.00001 0.00001 0.00000
|
|
191 7PX 0.00157 0.00082 0.00075 0.00007
|
|
192 7PY 0.00068 0.00037 0.00031 0.00006
|
|
193 7PZ 0.00011 0.00006 0.00006 0.00000
|
|
194 8PX 0.01365 0.00546 0.00819 -0.00273
|
|
195 8PY 0.00695 0.00430 0.00265 0.00166
|
|
196 8PZ 0.00126 0.00063 0.00063 0.00000
|
|
197 9PX -0.00400 -0.01209 0.00809 -0.02017
|
|
198 9PY 0.00215 0.00156 0.00060 0.00096
|
|
199 9PZ 0.00222 0.00111 0.00111 0.00000
|
|
200 10D 0 0.00000 0.00000 0.00000 0.00000
|
|
201 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
202 10D-1 0.00000 0.00000 0.00000 0.00000
|
|
203 10D+2 0.00002 0.00001 0.00001 0.00001
|
|
204 10D-2 0.00002 0.00001 0.00001 0.00000
|
|
205 11D 0 0.00023 0.00011 0.00012 -0.00001
|
|
206 11D+1 0.00005 0.00002 0.00002 0.00000
|
|
207 11D-1 0.00004 0.00002 0.00002 0.00000
|
|
208 11D+2 0.00035 0.00018 0.00018 0.00000
|
|
209 11D-2 0.00064 0.00037 0.00027 0.00010
|
|
210 12D 0 -0.00017 -0.00033 0.00016 -0.00049
|
|
211 12D+1 0.00019 0.00010 0.00010 0.00000
|
|
212 12D-1 0.00023 0.00011 0.00011 0.00000
|
|
213 12D+2 0.00018 -0.00045 0.00062 -0.00107
|
|
214 12D-2 0.00101 0.00061 0.00039 0.00022
|
|
215 13F 0 0.00000 0.00000 0.00000 0.00000
|
|
216 13F+1 0.00000 0.00000 0.00000 0.00000
|
|
217 13F-1 0.00000 0.00000 0.00000 0.00000
|
|
218 13F+2 0.00000 0.00000 0.00000 0.00000
|
|
219 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
220 13F+3 0.00001 0.00001 0.00000 0.00000
|
|
221 13F-3 0.00001 0.00001 0.00001 0.00000
|
|
222 14F 0 0.00000 0.00000 0.00000 0.00000
|
|
223 14F+1 0.00002 0.00000 0.00002 -0.00003
|
|
224 14F-1 0.00000 0.00000 -0.00001 0.00001
|
|
225 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
226 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
227 14F+3 0.00003 0.00003 0.00000 0.00003
|
|
228 14F-3 0.00013 0.00005 0.00008 -0.00002
|
|
229 15G 0 0.00000 0.00000 0.00000 0.00000
|
|
230 15G+1 0.00000 0.00000 0.00000 0.00000
|
|
231 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
232 15G+2 0.00000 0.00000 0.00000 0.00000
|
|
233 15G-2 0.00000 0.00000 0.00000 0.00000
|
|
234 15G+3 0.00000 0.00000 0.00000 0.00000
|
|
235 15G-3 0.00000 0.00000 0.00000 0.00000
|
|
236 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
237 15G-4 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3
|
|
1 C 5.026008 0.545064 0.112871
|
|
2 O 0.545064 7.818486 -0.029507
|
|
3 H 0.112871 -0.029507 0.898653
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3
|
|
1 C 1.301897 -0.233617 -0.311752
|
|
2 O -0.233617 0.358519 0.015644
|
|
3 H -0.311752 0.015644 0.399034
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C 0.316058 0.756528
|
|
2 O -0.334042 0.140545
|
|
3 H 0.017984 0.102927
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C 0.334042 0.859455
|
|
2 O -0.334042 0.140545
|
|
Electronic spatial extent (au): <R**2>= 50.5540
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= -0.9106 Y= 2.0028 Z= 0.0000 Tot= 2.2001
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -11.2831 YY= -11.4454 ZZ= -10.9434
|
|
XY= -1.0637 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.0591 YY= -0.2214 ZZ= 0.2806
|
|
XY= -1.0637 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= -1.3173 YYY= -1.7179 ZZZ= 0.0000 XYY= -1.7079
|
|
XXY= -0.3273 XXZ= 0.0000 XZZ= -0.1521 YZZ= -0.5739
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -14.4589 YYYY= -39.4332 ZZZZ= -9.7373 XXXY= 0.8884
|
|
XXXZ= 0.0000 YYYX= -0.0121 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -8.7192 XXZZ= -4.1771 YYZZ= -8.0876
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.6510
|
|
N-N= 2.648830242808D+01 E-N=-3.201483249774D+02 KE= 1.131353362933D+02
|
|
Symmetry A' KE= 1.094164031604D+02
|
|
Symmetry A" KE= 3.718933132810D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -20.614295 29.204476
|
|
2 O -11.359866 16.033178
|
|
3 O -1.458638 2.771432
|
|
4 O -0.856242 1.831152
|
|
5 O -0.708251 2.016213
|
|
6 O -0.645652 1.859467
|
|
7 O -0.582031 2.024660
|
|
8 O -0.382052 1.654182
|
|
9 V 0.092169 0.972154
|
|
10 V 0.098924 0.269834
|
|
11 V 0.171515 0.348675
|
|
12 V 0.189910 0.348186
|
|
13 V 0.228792 0.796431
|
|
14 V 0.271694 0.438695
|
|
15 V 0.329628 0.534753
|
|
16 V 0.392975 0.818898
|
|
17 V 0.440587 0.925850
|
|
18 V 0.446248 0.988682
|
|
19 V 0.470385 0.624985
|
|
20 V 0.518701 0.884554
|
|
21 V 0.552715 0.844217
|
|
22 V 0.630750 0.854715
|
|
23 V 0.633298 0.891154
|
|
24 V 0.717771 0.817321
|
|
25 V 0.727761 1.320456
|
|
26 V 0.780903 1.375221
|
|
27 V 0.818350 1.245593
|
|
28 V 0.847609 1.565853
|
|
29 V 0.880727 1.261012
|
|
30 V 0.900093 1.292692
|
|
31 V 0.989125 2.596520
|
|
32 V 1.047097 1.678640
|
|
33 V 1.139035 1.311247
|
|
34 V 1.180708 1.488907
|
|
35 V 1.312975 1.683495
|
|
36 V 1.322983 1.699541
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37 V 1.343073 1.934018
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38 V 1.400713 1.554162
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39 V 1.474822 1.884691
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40 V 1.482029 1.820714
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41 V 1.504753 1.874403
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42 V 1.531696 1.799248
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43 V 1.587273 1.958843
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44 V 1.597642 1.836576
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45 V 1.604148 1.970597
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46 V 1.659475 2.937861
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47 V 1.769968 2.430913
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48 V 1.792342 2.906936
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49 V 1.856626 2.674474
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50 V 1.907121 2.317953
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51 V 1.922650 2.142008
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52 V 1.966758 2.899684
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53 V 2.010988 2.556215
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54 V 2.016449 2.418894
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55 V 2.046626 2.226058
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56 V 2.109738 2.730691
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57 V 2.170857 3.159762
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58 V 2.336868 2.896237
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59 V 2.432940 2.801075
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60 V 2.549991 2.826883
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61 V 2.621891 3.504846
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62 V 2.712374 3.647370
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63 V 2.735244 3.824837
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64 V 2.806664 3.445673
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65 V 2.942947 3.608921
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66 V 2.966930 3.556734
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67 V 3.025877 3.677678
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68 V 3.086958 3.725064
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69 V 3.141781 3.541991
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70 V 3.143598 3.985543
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71 V 3.188679 3.812540
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72 V 3.243271 3.652590
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73 V 3.326032 4.296244
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74 V 3.426061 3.679458
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75 V 3.479510 4.077234
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76 V 3.559222 4.212360
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77 V 3.594977 4.143428
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78 V 3.700312 4.215442
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79 V 3.743742 4.153928
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80 V 3.756697 4.444859
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81 V 3.785145 4.115820
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82 V 3.848174 4.216334
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83 V 3.852786 4.309535
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84 V 3.858682 4.355639
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85 V 4.003284 5.025259
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86 V 4.044822 4.766044
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87 V 4.072141 5.048343
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88 V 4.213869 5.164652
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89 V 4.224087 4.701509
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90 V 4.301898 5.145497
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91 V 4.416175 5.546987
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92 V 4.435855 5.306914
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93 V 4.557972 5.568131
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94 V 4.579543 5.669820
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95 V 4.598327 6.022904
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96 V 4.646970 6.351165
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97 V 4.681070 5.917697
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98 V 4.715550 5.923252
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99 V 4.735367 5.611051
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100 V 4.870437 5.668514
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101 V 4.955564 5.185505
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102 V 5.028767 5.430925
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103 V 5.117054 6.160608
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104 V 5.125054 5.731439
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105 V 5.329536 6.352674
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106 V 5.414949 6.269207
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107 V 5.445246 5.817582
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108 V 5.484503 7.517190
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109 V 5.866361 7.930716
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110 V 5.898756 6.749228
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111 V 6.046688 7.085064
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112 V 6.050571 6.484914
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113 V 6.130551 6.756285
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114 V 6.327424 7.766074
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115 V 6.411236 7.054756
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116 V 6.522280 7.204853
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117 V 6.609679 7.145373
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118 V 6.942300 8.022074
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119 V 7.013139 7.917987
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120 V 7.066861 7.914619
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121 V 7.136092 8.091827
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122 V 7.150521 8.122259
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123 V 7.200441 8.394427
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124 V 7.271840 8.238322
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125 V 7.329692 8.005947
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126 V 7.385042 8.627439
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127 V 7.498748 8.145766
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128 V 7.516157 8.403344
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129 V 7.560342 8.335774
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130 V 7.660230 8.476381
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131 V 7.670976 9.761278
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132 V 7.786216 9.274047
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133 V 7.805485 8.411007
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134 V 7.881131 8.448229
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135 V 8.267796 9.360967
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136 V 8.422254 10.164781
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137 V 8.525574 10.792677
|
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138 V 8.607912 11.239568
|
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139 V 8.747317 13.315709
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140 V 8.810083 12.320301
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141 V 8.838563 10.607146
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142 V 8.923904 10.573994
|
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143 V 8.987512 9.790102
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144 V 9.051204 10.088454
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145 V 9.303823 10.349496
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146 V 9.341089 11.136048
|
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147 V 9.500824 10.542838
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148 V 9.541497 10.940661
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149 V 9.817122 11.755948
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150 V 9.817468 12.666776
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151 V 9.929455 11.157009
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152 V 9.958473 11.108151
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153 V 9.976744 11.455430
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154 V 10.044950 11.165188
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155 V 10.068480 11.422017
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156 V 10.075021 11.362530
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157 V 10.203733 11.951591
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158 V 10.295372 12.150874
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159 V 10.542531 11.975148
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160 V 10.733224 11.945356
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161 V 10.804714 13.631423
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162 V 10.818866 12.594394
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163 V 10.957830 12.535927
|
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164 V 11.056364 13.155714
|
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165 V 11.155043 12.616141
|
|
166 V 11.162836 13.280107
|
|
167 V 11.476251 13.457985
|
|
168 V 11.508436 16.239356
|
|
169 V 11.927835 14.947889
|
|
170 V 12.097418 14.727210
|
|
171 V 12.316180 15.060671
|
|
172 V 12.663578 13.132030
|
|
173 V 12.664981 13.085698
|
|
174 V 12.719264 13.221566
|
|
175 V 12.720209 13.228107
|
|
176 V 13.002977 17.801906
|
|
177 V 13.211417 14.081594
|
|
178 V 13.291760 13.860051
|
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179 V 13.318911 15.107567
|
|
180 V 13.436965 15.028517
|
|
181 V 13.543022 14.898232
|
|
182 V 13.601921 14.522830
|
|
183 V 13.795537 14.527119
|
|
184 V 13.814033 14.564600
|
|
185 V 14.055413 14.720886
|
|
186 V 14.111926 15.207840
|
|
187 V 14.138283 15.021196
|
|
188 V 14.168717 15.410649
|
|
189 V 14.236303 15.076020
|
|
190 V 14.237517 15.098775
|
|
191 V 14.322230 15.269985
|
|
192 V 14.472255 15.346969
|
|
193 V 14.521311 17.054267
|
|
194 V 14.699630 15.452685
|
|
195 V 14.713302 16.123431
|
|
196 V 14.937107 17.741955
|
|
197 V 15.131840 16.408442
|
|
198 V 15.186025 16.065375
|
|
199 V 15.542983 16.549452
|
|
200 V 15.811175 17.774337
|
|
201 V 16.043686 21.293096
|
|
202 V 16.119788 19.150355
|
|
203 V 16.198549 18.411642
|
|
204 V 16.270241 22.355910
|
|
205 V 16.760386 21.788489
|
|
206 V 16.828277 21.904441
|
|
207 V 16.887709 19.371691
|
|
208 V 17.260833 18.486946
|
|
209 V 17.436403 19.027181
|
|
210 V 17.621103 18.977495
|
|
211 V 17.996531 20.035884
|
|
212 V 18.243289 25.719389
|
|
213 V 18.501170 20.553243
|
|
214 V 18.507822 20.508599
|
|
215 V 18.538975 21.048609
|
|
216 V 18.828400 20.894390
|
|
217 V 18.836993 20.988974
|
|
218 V 19.049050 22.326507
|
|
219 V 19.059419 22.282052
|
|
220 V 19.318586 21.462052
|
|
221 V 19.362137 21.503547
|
|
222 V 19.454582 21.762005
|
|
223 V 19.600220 22.003838
|
|
224 V 19.610121 22.065680
|
|
225 V 19.764252 22.992445
|
|
226 V 19.887176 22.977765
|
|
227 V 20.288980 22.691190
|
|
228 V 21.195117 25.009369
|
|
229 V 21.417799 25.177522
|
|
230 V 22.207915 28.500149
|
|
231 V 22.259411 28.522698
|
|
232 V 22.443862 28.023473
|
|
233 V 23.317395 29.418156
|
|
234 V 23.442862 29.512348
|
|
235 V 24.054241 30.907975
|
|
236 V 39.745737 77.972058
|
|
237 V 63.654706 131.838777
|
|
Total kinetic energy from orbitals= 1.147895181091D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 C(13) 0.39380 442.70788 157.96917 147.67145
|
|
2 O(17) 0.02700 -16.36488 -5.83940 -5.45874
|
|
3 H(1) 0.05647 252.42570 90.07176 84.20015
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.499168 -0.120917 -0.378251
|
|
2 Atom 0.785868 -0.315566 -0.470302
|
|
3 Atom 0.026148 0.009295 -0.035443
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.456537 0.000000 0.000000
|
|
2 Atom 0.343936 0.000000 0.000000
|
|
3 Atom -0.036202 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa -0.3783 -50.758 -18.112 -16.931 0.0000 0.0000 1.0000
|
|
1 C(13) Bbb -0.3627 -48.676 -17.369 -16.237 -0.4681 0.8837 0.0000
|
|
Bcc 0.7410 99.434 35.480 33.167 0.8837 0.4681 0.0000
|
|
|
|
Baa -0.4703 34.031 12.143 11.351 0.0000 0.0000 1.0000
|
|
2 O(17) Bbb -0.4141 29.967 10.693 9.996 -0.2755 0.9613 0.0000
|
|
Bcc 0.8844 -63.998 -22.836 -21.347 0.9613 0.2755 0.0000
|
|
|
|
Baa -0.0354 -18.911 -6.748 -6.308 0.0000 0.0000 1.0000
|
|
3 H(1) Bbb -0.0194 -10.377 -3.703 -3.461 0.6218 0.7832 0.0000
|
|
Bcc 0.0549 29.287 10.450 9.769 0.7832 -0.6218 0.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Thu Apr 4 02:32:06 2019, MaxMem= 13421772800 cpu: 26.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-5\SP\ROCCSD(T)-FC\CC-pV5Z\C1H1O1(2)\LOOS\04-Apr-201
|
|
9\0\\#p ROCCSD(T) cc-pV5Z pop=full gfprint\\G2\\0,2\C\O,1,1.17621067\H
|
|
,1,1.12859543,2,124.03532275\\Version=ES64L-G09RevD.01\State=2-A'\HF=-
|
|
113.2976579\MP2=-113.7105112\MP3=-113.7026622\PUHF=-113.2976579\PMP2-0
|
|
=-113.7105112\MP4SDQ=-113.710854\CCSD=-113.7090126\CCSD(T)=-113.728705
|
|
1\RMSD=9.023e-09\PG=CS [SG(C1H1O1)]\\@
|
|
|
|
|
|
MY DESCRIPTION OF EXPERIENCE IS NOT WHAT HAPPENS
|
|
TO A MAN. EXPERIENCE IS WHAT A MAN DOES WITH WHAT
|
|
HAPPENS TO HIM.
|
|
- CHUCK KNOX, SEATTLE SEAHAWKS, 1985
|
|
Job cpu time: 0 days 17 hours 53 minutes 57.7 seconds.
|
|
File lengths (MBytes): RWF= 3364 Int= 0 D2E= 0 Chk= 6 Scr= 1
|
|
Normal termination of Gaussian 09 at Thu Apr 4 02:32:06 2019.
|