40876 lines
2.8 MiB
40876 lines
2.8 MiB
Entering Gaussian System, Link 0=g09
|
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Input=SO2.inp
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Output=SO2.out
|
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Initial command:
|
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42440/Gau-148135.inp" -scrdir="/mnt/beegfs/tmpdir/42440/"
|
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 148136.
|
|
|
|
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
|
Gaussian, Inc. All Rights Reserved.
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|
|
|
This is part of the Gaussian(R) 09 program. It is based on
|
|
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
|
|
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
|
|
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
|
|
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
|
|
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
|
|
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
|
|
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
|
|
University), and the Gaussian 82(TM) system (copyright 1983,
|
|
Carnegie Mellon University). Gaussian is a federally registered
|
|
trademark of Gaussian, Inc.
|
|
|
|
This software contains proprietary and confidential information,
|
|
including trade secrets, belonging to Gaussian, Inc.
|
|
|
|
This software is provided under written license and may be
|
|
used, copied, transmitted, or stored only in accord with that
|
|
written license.
|
|
|
|
The following legend is applicable only to US Government
|
|
contracts under FAR:
|
|
|
|
RESTRICTED RIGHTS LEGEND
|
|
|
|
Use, reproduction and disclosure by the US Government is
|
|
subject to restrictions as set forth in subparagraphs (a)
|
|
and (c) of the Commercial Computer Software - Restricted
|
|
Rights clause in FAR 52.227-19.
|
|
|
|
Gaussian, Inc.
|
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
|
|
|
|
|
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---------------------------------------------------------------
|
|
Warning -- This program may not be used in any manner that
|
|
competes with the business of Gaussian, Inc. or will provide
|
|
assistance to any competitor of Gaussian, Inc. The licensee
|
|
of this program is prohibited from giving any competitor of
|
|
Gaussian, Inc. access to this program. By using this program,
|
|
the user acknowledges that Gaussian, Inc. is engaged in the
|
|
business of creating and licensing software in the field of
|
|
computational chemistry and represents and warrants to the
|
|
licensee that it is not a competitor of Gaussian, Inc. and that
|
|
it will not use this program in any manner prohibited above.
|
|
---------------------------------------------------------------
|
|
|
|
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Cite this work as:
|
|
Gaussian 09, Revision D.01,
|
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
|
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
|
|
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
|
|
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
|
|
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
|
|
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
|
|
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
|
|
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
|
|
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
|
|
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
|
|
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,
|
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
|
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
|
|
|
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
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4-Apr-2019
|
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******************************************
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%nproc=24
|
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Will use up to 24 processors via shared memory.
|
|
%mem=100GB
|
|
-------------------------------------
|
|
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
|
-------------------------------------
|
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1/38=1/1;
|
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=3,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
|
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5/5=2,38=5/2;
|
|
8/5=-1,6=4,9=120000,10=1/1,4;
|
|
9/5=7,14=2/13;
|
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6/7=3/1;
|
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99/5=1,9=1/99;
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|
Leave Link 1 at Thu Apr 4 15:53:41 2019, MaxMem= 13421772800 cpu: 1.9
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
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--
|
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G2
|
|
--
|
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Symbolic Z-matrix:
|
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Charge = 0 Multiplicity = 1
|
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S
|
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O 1 SO
|
|
O 1 SO 2 OSO
|
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Variables:
|
|
SO 1.44255
|
|
OSO 119.22405
|
|
|
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NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0
|
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NMic= 0 NMicF= 0.
|
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Isotopes and Nuclear Properties:
|
|
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
|
in nuclear magnetons)
|
|
|
|
Atom 1 2 3
|
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IAtWgt= 32 16 16
|
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AtmWgt= 31.9720718 15.9949146 15.9949146
|
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NucSpn= 0 0 0
|
|
AtZEff= 0.0000000 0.0000000 0.0000000
|
|
NQMom= 0.0000000 0.0000000 0.0000000
|
|
NMagM= 0.0000000 0.0000000 0.0000000
|
|
AtZNuc= 16.0000000 8.0000000 8.0000000
|
|
Leave Link 101 at Thu Apr 4 15:53:42 2019, MaxMem= 13421772800 cpu: 1.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
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Input orientation:
|
|
---------------------------------------------------------------------
|
|
Center Atomic Atomic Coordinates (Angstroms)
|
|
Number Number Type X Y Z
|
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---------------------------------------------------------------------
|
|
1 16 0 0.000000 0.000000 0.000000
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2 8 0 0.000000 0.000000 1.442554
|
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3 8 0 1.258942 0.000000 -0.704292
|
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---------------------------------------------------------------------
|
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Distance matrix (angstroms):
|
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1 2 3
|
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1 S 0.000000
|
|
2 O 1.442554 0.000000
|
|
3 O 1.442554 2.488752 0.000000
|
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Stoichiometry O2S
|
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Framework group C2V[C2(S),SGV(O2)]
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Deg. of freedom 2
|
|
Full point group C2V NOp 4
|
|
Largest Abelian subgroup C2V NOp 4
|
|
Largest concise Abelian subgroup C2 NOp 2
|
|
Standard orientation:
|
|
---------------------------------------------------------------------
|
|
Center Atomic Atomic Coordinates (Angstroms)
|
|
Number Number Type X Y Z
|
|
---------------------------------------------------------------------
|
|
1 16 0 0.000000 0.000000 0.364860
|
|
2 8 0 0.000000 1.244376 -0.364860
|
|
3 8 0 0.000000 -1.244376 -0.364860
|
|
---------------------------------------------------------------------
|
|
Rotational constants (GHZ): 59.3530840 10.2023937 8.7059071
|
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Leave Link 202 at Thu Apr 4 15:53:42 2019, MaxMem= 13421772800 cpu: 0.3
|
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(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.
|
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Ernie: 27 primitive shells out of 166 were deleted.
|
|
AO basis set (Overlap normalization):
|
|
Atom S1 Shell 1 S 14 bf 1 - 1 0.000000000000 0.000000000000 0.689485531503
|
|
0.5481000000D+07 0.1890848184D-05
|
|
0.8206000000D+06 0.1472665476D-04
|
|
0.1867000000D+06 0.7754533000D-04
|
|
0.5288000000D+05 0.3273682939D-03
|
|
0.1725000000D+05 0.1194193128D-02
|
|
0.6226000000D+04 0.3885677992D-02
|
|
0.2429000000D+04 0.1153878457D-01
|
|
0.1007000000D+04 0.3128839222D-01
|
|
0.4395000000D+03 0.7647063933D-01
|
|
0.1998000000D+03 0.1627589358D+00
|
|
0.9392000000D+02 0.2794030593D+00
|
|
0.4534000000D+02 0.3331494181D+00
|
|
0.2215000000D+02 0.2097751397D+00
|
|
0.1034000000D+02 0.4177825994D-01
|
|
Atom S1 Shell 2 S 10 bf 2 - 2 0.000000000000 0.000000000000 0.689485531503
|
|
0.6226000000D+04 -0.1644189856D-04
|
|
0.2429000000D+04 -0.8395175187D-04
|
|
0.1007000000D+04 -0.7182549774D-03
|
|
0.4395000000D+03 -0.3628211117D-02
|
|
0.1998000000D+03 -0.1835728690D-01
|
|
0.9392000000D+02 -0.6694700200D-01
|
|
0.4534000000D+02 -0.1887536533D+00
|
|
0.2215000000D+02 -0.2235570573D+00
|
|
0.1034000000D+02 0.2454686226D+00
|
|
0.5119000000D+01 0.9898434778D+00
|
|
Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.689485531503
|
|
0.1007000000D+04 -0.3782362208D-04
|
|
0.1998000000D+03 -0.3587621949D-03
|
|
0.9392000000D+02 0.1946162618D-03
|
|
0.4534000000D+02 0.3259358424D-03
|
|
0.2215000000D+02 0.9353087478D-02
|
|
0.1034000000D+02 -0.1512627564D-01
|
|
0.5119000000D+01 -0.1619403854D+00
|
|
0.2553000000D+01 -0.8432237352D+00
|
|
Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.689485531503
|
|
0.1282000000D+01 0.1000000000D+01
|
|
Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.689485531503
|
|
0.5450000000D+00 0.1000000000D+01
|
|
Atom S1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.689485531503
|
|
0.2411000000D+00 0.1000000000D+01
|
|
Atom S1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 0.689485531503
|
|
0.1035000000D+00 0.1000000000D+01
|
|
Atom S1 Shell 8 P 7 bf 8 - 10 0.000000000000 0.000000000000 0.689485531503
|
|
0.2200000000D+04 0.6954977303D-03
|
|
0.5214000000D+03 0.5926364796D-02
|
|
0.1690000000D+03 0.3140579565D-01
|
|
0.6405000000D+02 0.1129114949D+00
|
|
0.2672000000D+02 0.2790708459D+00
|
|
0.1183000000D+02 0.4300466475D+00
|
|
0.5378000000D+01 0.3095957802D+00
|
|
Atom S1 Shell 9 P 6 bf 11 - 13 0.000000000000 0.000000000000 0.689485531503
|
|
0.1690000000D+03 -0.3563831170D-03
|
|
0.6405000000D+02 -0.6962694791D-02
|
|
0.2672000000D+02 -0.4853844701D-01
|
|
0.1183000000D+02 -0.1831657083D+00
|
|
0.5378000000D+01 -0.4179558450D+00
|
|
0.2482000000D+01 -0.4592137962D+00
|
|
Atom S1 Shell 10 P 1 bf 14 - 16 0.000000000000 0.000000000000 0.689485531503
|
|
0.1116000000D+01 0.1000000000D+01
|
|
Atom S1 Shell 11 P 1 bf 17 - 19 0.000000000000 0.000000000000 0.689485531503
|
|
0.4848000000D+00 0.1000000000D+01
|
|
Atom S1 Shell 12 P 1 bf 20 - 22 0.000000000000 0.000000000000 0.689485531503
|
|
0.2006000000D+00 0.1000000000D+01
|
|
Atom S1 Shell 13 P 1 bf 23 - 25 0.000000000000 0.000000000000 0.689485531503
|
|
0.7951000000D-01 0.1000000000D+01
|
|
Atom S1 Shell 14 D 1 bf 26 - 30 0.000000000000 0.000000000000 0.689485531503
|
|
0.2050000000D+00 0.1000000000D+01
|
|
Atom S1 Shell 15 D 1 bf 31 - 35 0.000000000000 0.000000000000 0.689485531503
|
|
0.5120000000D+00 0.1000000000D+01
|
|
Atom S1 Shell 16 D 1 bf 36 - 40 0.000000000000 0.000000000000 0.689485531503
|
|
0.1281000000D+01 0.1000000000D+01
|
|
Atom S1 Shell 17 D 1 bf 41 - 45 0.000000000000 0.000000000000 0.689485531503
|
|
0.3203000000D+01 0.1000000000D+01
|
|
Atom S1 Shell 18 F 1 bf 46 - 52 0.000000000000 0.000000000000 0.689485531503
|
|
0.2550000000D+00 0.1000000000D+01
|
|
Atom S1 Shell 19 F 1 bf 53 - 59 0.000000000000 0.000000000000 0.689485531503
|
|
0.5290000000D+00 0.1000000000D+01
|
|
Atom S1 Shell 20 F 1 bf 60 - 66 0.000000000000 0.000000000000 0.689485531503
|
|
0.1096000000D+01 0.1000000000D+01
|
|
Atom S1 Shell 21 G 1 bf 67 - 75 0.000000000000 0.000000000000 0.689485531503
|
|
0.4630000000D+00 0.1000000000D+01
|
|
Atom S1 Shell 22 G 1 bf 76 - 84 0.000000000000 0.000000000000 0.689485531503
|
|
0.1071000000D+01 0.1000000000D+01
|
|
Atom S1 Shell 23 H 1 bf 85 - 95 0.000000000000 0.000000000000 0.689485531503
|
|
0.8720000000D+00 0.1000000000D+01
|
|
Atom O2 Shell 24 S 9 bf 96 - 96 0.000000000000 2.351529695114 -0.689485531503
|
|
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 25 S 7 bf 97 - 97 0.000000000000 2.351529695114 -0.689485531503
|
|
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 26 S 1 bf 98 - 98 0.000000000000 2.351529695114 -0.689485531503
|
|
0.2776000000D+01 0.1000000000D+01
|
|
Atom O2 Shell 27 S 1 bf 99 - 99 0.000000000000 2.351529695114 -0.689485531503
|
|
0.1138000000D+01 0.1000000000D+01
|
|
Atom O2 Shell 28 S 1 bf 100 - 100 0.000000000000 2.351529695114 -0.689485531503
|
|
0.4600000000D+00 0.1000000000D+01
|
|
Atom O2 Shell 29 S 1 bf 101 - 101 0.000000000000 2.351529695114 -0.689485531503
|
|
0.1829000000D+00 0.1000000000D+01
|
|
Atom O2 Shell 30 P 4 bf 102 - 104 0.000000000000 2.351529695114 -0.689485531503
|
|
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 31 P 1 bf 105 - 107 0.000000000000 2.351529695114 -0.689485531503
|
|
0.2094000000D+01 0.1000000000D+01
|
|
Atom O2 Shell 32 P 1 bf 108 - 110 0.000000000000 2.351529695114 -0.689485531503
|
|
0.8471000000D+00 0.1000000000D+01
|
|
Atom O2 Shell 33 P 1 bf 111 - 113 0.000000000000 2.351529695114 -0.689485531503
|
|
0.3368000000D+00 0.1000000000D+01
|
|
Atom O2 Shell 34 P 1 bf 114 - 116 0.000000000000 2.351529695114 -0.689485531503
|
|
0.1285000000D+00 0.1000000000D+01
|
|
Atom O2 Shell 35 D 1 bf 117 - 121 0.000000000000 2.351529695114 -0.689485531503
|
|
0.5879000000D+01 0.1000000000D+01
|
|
Atom O2 Shell 36 D 1 bf 122 - 126 0.000000000000 2.351529695114 -0.689485531503
|
|
0.2307000000D+01 0.1000000000D+01
|
|
Atom O2 Shell 37 D 1 bf 127 - 131 0.000000000000 2.351529695114 -0.689485531503
|
|
0.9050000000D+00 0.1000000000D+01
|
|
Atom O2 Shell 38 D 1 bf 132 - 136 0.000000000000 2.351529695114 -0.689485531503
|
|
0.3550000000D+00 0.1000000000D+01
|
|
Atom O2 Shell 39 F 1 bf 137 - 143 0.000000000000 2.351529695114 -0.689485531503
|
|
0.4016000000D+01 0.1000000000D+01
|
|
Atom O2 Shell 40 F 1 bf 144 - 150 0.000000000000 2.351529695114 -0.689485531503
|
|
0.1554000000D+01 0.1000000000D+01
|
|
Atom O2 Shell 41 F 1 bf 151 - 157 0.000000000000 2.351529695114 -0.689485531503
|
|
0.6010000000D+00 0.1000000000D+01
|
|
Atom O2 Shell 42 G 1 bf 158 - 166 0.000000000000 2.351529695114 -0.689485531503
|
|
0.3350000000D+01 0.1000000000D+01
|
|
Atom O2 Shell 43 G 1 bf 167 - 175 0.000000000000 2.351529695114 -0.689485531503
|
|
0.1189000000D+01 0.1000000000D+01
|
|
Atom O2 Shell 44 H 1 bf 176 - 186 0.000000000000 2.351529695114 -0.689485531503
|
|
0.2319000000D+01 0.1000000000D+01
|
|
Atom O3 Shell 45 S 9 bf 187 - 187 0.000000000000 -2.351529695114 -0.689485531503
|
|
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 O3 Shell 46 S 7 bf 188 - 188 0.000000000000 -2.351529695114 -0.689485531503
|
|
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 O3 Shell 47 S 1 bf 189 - 189 0.000000000000 -2.351529695114 -0.689485531503
|
|
0.2776000000D+01 0.1000000000D+01
|
|
Atom O3 Shell 48 S 1 bf 190 - 190 0.000000000000 -2.351529695114 -0.689485531503
|
|
0.1138000000D+01 0.1000000000D+01
|
|
Atom O3 Shell 49 S 1 bf 191 - 191 0.000000000000 -2.351529695114 -0.689485531503
|
|
0.4600000000D+00 0.1000000000D+01
|
|
Atom O3 Shell 50 S 1 bf 192 - 192 0.000000000000 -2.351529695114 -0.689485531503
|
|
0.1829000000D+00 0.1000000000D+01
|
|
Atom O3 Shell 51 P 4 bf 193 - 195 0.000000000000 -2.351529695114 -0.689485531503
|
|
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 O3 Shell 52 P 1 bf 196 - 198 0.000000000000 -2.351529695114 -0.689485531503
|
|
0.2094000000D+01 0.1000000000D+01
|
|
Atom O3 Shell 53 P 1 bf 199 - 201 0.000000000000 -2.351529695114 -0.689485531503
|
|
0.8471000000D+00 0.1000000000D+01
|
|
Atom O3 Shell 54 P 1 bf 202 - 204 0.000000000000 -2.351529695114 -0.689485531503
|
|
0.3368000000D+00 0.1000000000D+01
|
|
Atom O3 Shell 55 P 1 bf 205 - 207 0.000000000000 -2.351529695114 -0.689485531503
|
|
0.1285000000D+00 0.1000000000D+01
|
|
Atom O3 Shell 56 D 1 bf 208 - 212 0.000000000000 -2.351529695114 -0.689485531503
|
|
0.5879000000D+01 0.1000000000D+01
|
|
Atom O3 Shell 57 D 1 bf 213 - 217 0.000000000000 -2.351529695114 -0.689485531503
|
|
0.2307000000D+01 0.1000000000D+01
|
|
Atom O3 Shell 58 D 1 bf 218 - 222 0.000000000000 -2.351529695114 -0.689485531503
|
|
0.9050000000D+00 0.1000000000D+01
|
|
Atom O3 Shell 59 D 1 bf 223 - 227 0.000000000000 -2.351529695114 -0.689485531503
|
|
0.3550000000D+00 0.1000000000D+01
|
|
Atom O3 Shell 60 F 1 bf 228 - 234 0.000000000000 -2.351529695114 -0.689485531503
|
|
0.4016000000D+01 0.1000000000D+01
|
|
Atom O3 Shell 61 F 1 bf 235 - 241 0.000000000000 -2.351529695114 -0.689485531503
|
|
0.1554000000D+01 0.1000000000D+01
|
|
Atom O3 Shell 62 F 1 bf 242 - 248 0.000000000000 -2.351529695114 -0.689485531503
|
|
0.6010000000D+00 0.1000000000D+01
|
|
Atom O3 Shell 63 G 1 bf 249 - 257 0.000000000000 -2.351529695114 -0.689485531503
|
|
0.3350000000D+01 0.1000000000D+01
|
|
Atom O3 Shell 64 G 1 bf 258 - 266 0.000000000000 -2.351529695114 -0.689485531503
|
|
0.1189000000D+01 0.1000000000D+01
|
|
Atom O3 Shell 65 H 1 bf 267 - 277 0.000000000000 -2.351529695114 -0.689485531503
|
|
0.2319000000D+01 0.1000000000D+01
|
|
There are 132 symmetry adapted cartesian basis functions of A1 symmetry.
|
|
There are 62 symmetry adapted cartesian basis functions of A2 symmetry.
|
|
There are 77 symmetry adapted cartesian basis functions of B1 symmetry.
|
|
There are 111 symmetry adapted cartesian basis functions of B2 symmetry.
|
|
There are 92 symmetry adapted basis functions of A1 symmetry.
|
|
There are 48 symmetry adapted basis functions of A2 symmetry.
|
|
There are 58 symmetry adapted basis functions of B1 symmetry.
|
|
There are 79 symmetry adapted basis functions of B2 symmetry.
|
|
277 basis functions, 490 primitive gaussians, 382 cartesian basis functions
|
|
16 alpha electrons 16 beta electrons
|
|
nuclear repulsion energy 107.5175357906 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= 2 SFac= 2.25D+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 15:53:42 2019, MaxMem= 13421772800 cpu: 1.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
|
One-electron integrals computed using PRISM.
|
|
One-electron integral symmetry used in STVInt
|
|
NBasis= 277 RedAO= T EigKep= 1.89D-04 NBF= 92 48 58 79
|
|
NBsUse= 277 1.00D-06 EigRej= -1.00D+00 NBFU= 92 48 58 79
|
|
Leave Link 302 at Thu Apr 4 15:53:42 2019, MaxMem= 13421772800 cpu: 9.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
DipDrv: MaxL=1.
|
|
Leave Link 303 at Thu Apr 4 15:53:42 2019, MaxMem= 13421772800 cpu: 1.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 7.95D-02 ExpMax= 5.48D+06 ExpMxC= 2.43D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
|
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
Harris En= -547.038162815431
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1)
|
|
(B2) (A1) (B1) (A2) (B2) (A1)
|
|
Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1)
|
|
(A2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2)
|
|
(B1) (A1) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (A1)
|
|
(A2) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2)
|
|
(A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1)
|
|
(A1) (B2) (B1) (A1) (A2) (B1) (B2) (B2) (B1) (A1)
|
|
(A2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B1)
|
|
(B2) (A1) (B1) (A1) (A2) (A2) (B2) (A1) (B1) (B2)
|
|
(A1) (A1) (B2) (B2) (B1) (A1) (A2) (B1) (A1) (A2)
|
|
(B2) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (B1) (A1)
|
|
(A2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1)
|
|
(B1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (A1)
|
|
(B2) (A2) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (A2)
|
|
(B1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A1)
|
|
(A2) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2)
|
|
(A2) (B1) (A2) (B1) (B2) (B2) (A1) (A1) (A2) (B1)
|
|
(B2) (A1) (B2) (B1) (A2) (A1) (A1) (A2) (B1) (B2)
|
|
(A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1)
|
|
(A2) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2)
|
|
(A2) (A1) (B1) (B1) (A2) (A1) (B2) (A1) (A2) (B1)
|
|
(B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B2)
|
|
(A1) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (A1) (B2)
|
|
(B1) (A1) (A2) (B2) (A2) (B1) (A1) (B1) (B2) (B2)
|
|
(A1) (B2) (B2) (B1) (A2) (B1) (A2) (A1) (A1) (B1)
|
|
(A2) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (B1)
|
|
(A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2)
|
|
(A1)
|
|
The electronic state of the initial guess is 1-A1.
|
|
Leave Link 401 at Thu Apr 4 15:53:43 2019, MaxMem= 13421772800 cpu: 14.9
|
|
(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=927798046.
|
|
IVT= 468614 IEndB= 468614 NGot= 13421772800 MDV= 13049249178
|
|
LenX= 13049249178 LenY= 13049102813
|
|
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= 38503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -547.132593337806
|
|
DIIS: error= 5.48D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -547.132593337806 IErMin= 1 ErrMin= 5.48D-02
|
|
ErrMax= 5.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-01 BMatP= 5.99D-01
|
|
IDIUse=3 WtCom= 4.52D-01 WtEn= 5.48D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.417 Goal= None Shift= 0.000
|
|
GapD= 0.417 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=1.55D-03 MaxDP=1.17D-01 OVMax= 1.91D-01
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -547.213336730677 Delta-E= -0.080743392871 Rises=F Damp=F
|
|
DIIS: error= 3.19D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -547.213336730677 IErMin= 2 ErrMin= 3.19D-02
|
|
ErrMax= 3.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-01 BMatP= 5.99D-01
|
|
IDIUse=3 WtCom= 6.81D-01 WtEn= 3.19D-01
|
|
Coeff-Com: 0.301D+00 0.699D+00
|
|
Coeff-En: 0.315D+00 0.685D+00
|
|
Coeff: 0.305D+00 0.695D+00
|
|
Gap= 0.531 Goal= None Shift= 0.000
|
|
RMSDP=6.84D-04 MaxDP=3.81D-02 DE=-8.07D-02 OVMax= 1.15D-01
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -547.311341278081 Delta-E= -0.098004547404 Rises=F Damp=F
|
|
DIIS: error= 1.07D-02 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -547.311341278081 IErMin= 3 ErrMin= 1.07D-02
|
|
ErrMax= 1.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-02 BMatP= 1.68D-01
|
|
IDIUse=3 WtCom= 8.93D-01 WtEn= 1.07D-01
|
|
Coeff-Com: -0.360D-01 0.203D+00 0.833D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.322D-01 0.181D+00 0.851D+00
|
|
Gap= 0.502 Goal= None Shift= 0.000
|
|
RMSDP=2.46D-04 MaxDP=1.94D-02 DE=-9.80D-02 OVMax= 3.30D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -547.321256549500 Delta-E= -0.009915271418 Rises=F Damp=F
|
|
DIIS: error= 1.38D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -547.321256549500 IErMin= 4 ErrMin= 1.38D-03
|
|
ErrMax= 1.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-04 BMatP= 1.50D-02
|
|
IDIUse=3 WtCom= 9.86D-01 WtEn= 1.38D-02
|
|
Coeff-Com: 0.388D-02-0.518D-01-0.874D-01 0.114D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.383D-02-0.511D-01-0.862D-01 0.113D+01
|
|
Gap= 0.503 Goal= None Shift= 0.000
|
|
RMSDP=6.86D-05 MaxDP=7.53D-03 DE=-9.92D-03 OVMax= 5.90D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -547.321515766418 Delta-E= -0.000259216918 Rises=F Damp=F
|
|
DIIS: error= 3.48D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -547.321515766418 IErMin= 5 ErrMin= 3.48D-04
|
|
ErrMax= 3.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 1.84D-04
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.48D-03
|
|
Coeff-Com: 0.250D-02-0.792D-02-0.617D-01-0.272D+00 0.134D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.249D-02-0.790D-02-0.615D-01-0.271D+00 0.134D+01
|
|
Gap= 0.504 Goal= None Shift= 0.000
|
|
RMSDP=3.00D-05 MaxDP=3.13D-03 DE=-2.59D-04 OVMax= 3.41D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -547.321552965035 Delta-E= -0.000037198617 Rises=F Damp=F
|
|
DIIS: error= 9.87D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -547.321552965035 IErMin= 6 ErrMin= 9.87D-05
|
|
ErrMax= 9.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-07 BMatP= 1.11D-05
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.775D-03 0.501D-02 0.212D-01-0.136D-01-0.324D+00 0.131D+01
|
|
Coeff: -0.775D-03 0.501D-02 0.212D-01-0.136D-01-0.324D+00 0.131D+01
|
|
Gap= 0.504 Goal= None Shift= 0.000
|
|
RMSDP=4.45D-06 MaxDP=1.40D-04 DE=-3.72D-05 OVMax= 9.28D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -547.321555530367 Delta-E= -0.000002565332 Rises=F Damp=F
|
|
DIIS: error= 1.99D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -547.321555530367 IErMin= 7 ErrMin= 1.99D-05
|
|
ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-08 BMatP= 7.59D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.200D-04-0.674D-03-0.700D-03 0.195D-01-0.206D-01-0.271D+00
|
|
Coeff-Com: 0.127D+01
|
|
Coeff: 0.200D-04-0.674D-03-0.700D-03 0.195D-01-0.206D-01-0.271D+00
|
|
Coeff: 0.127D+01
|
|
Gap= 0.505 Goal= None Shift= 0.000
|
|
RMSDP=1.44D-06 MaxDP=1.45D-04 DE=-2.57D-06 OVMax= 1.88D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -547.321555651643 Delta-E= -0.000000121276 Rises=F Damp=F
|
|
DIIS: error= 3.20D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -547.321555651643 IErMin= 8 ErrMin= 3.20D-06
|
|
ErrMax= 3.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 3.99D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.255D-04-0.158D-03-0.650D-03-0.999D-03 0.134D-01-0.312D-01
|
|
Coeff-Com: -0.881D-01 0.111D+01
|
|
Coeff: 0.255D-04-0.158D-03-0.650D-03-0.999D-03 0.134D-01-0.312D-01
|
|
Coeff: -0.881D-01 0.111D+01
|
|
Gap= 0.505 Goal= None Shift= 0.000
|
|
RMSDP=3.59D-07 MaxDP=4.50D-05 DE=-1.21D-07 OVMax= 2.61D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -547.321555654289 Delta-E= -0.000000002645 Rises=F Damp=F
|
|
DIIS: error= 8.50D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -547.321555654289 IErMin= 9 ErrMin= 8.50D-07
|
|
ErrMax= 8.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-11 BMatP= 1.26D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.497D-05 0.506D-04 0.131D-03-0.825D-03-0.472D-03 0.152D-01
|
|
Coeff-Com: -0.426D-01-0.160D+00 0.119D+01
|
|
Coeff: -0.497D-05 0.506D-04 0.131D-03-0.825D-03-0.472D-03 0.152D-01
|
|
Coeff: -0.426D-01-0.160D+00 0.119D+01
|
|
Gap= 0.505 Goal= None Shift= 0.000
|
|
RMSDP=1.07D-07 MaxDP=1.35D-05 DE=-2.65D-09 OVMax= 6.41D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -547.321555654458 Delta-E= -0.000000000170 Rises=F Damp=F
|
|
DIIS: error= 3.23D-07 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -547.321555654458 IErMin=10 ErrMin= 3.23D-07
|
|
ErrMax= 3.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-12 BMatP= 6.01D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.814D-06-0.105D-04-0.213D-04 0.299D-03-0.230D-03-0.382D-02
|
|
Coeff-Com: 0.178D-01-0.592D-02-0.337D+00 0.133D+01
|
|
Coeff: 0.814D-06-0.105D-04-0.213D-04 0.299D-03-0.230D-03-0.382D-02
|
|
Coeff: 0.178D-01-0.592D-02-0.337D+00 0.133D+01
|
|
Gap= 0.505 Goal= None Shift= 0.000
|
|
RMSDP=2.24D-08 MaxDP=2.60D-06 DE=-1.70D-10 OVMax= 2.32D-06
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -547.321555654475 Delta-E= -0.000000000017 Rises=F Damp=F
|
|
DIIS: error= 6.75D-08 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -547.321555654475 IErMin=11 ErrMin= 6.75D-08
|
|
ErrMax= 6.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-13 BMatP= 4.67D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.834D-07-0.301D-06 0.326D-05-0.132D-04-0.844D-05-0.287D-03
|
|
Coeff-Com: 0.160D-03 0.179D-01-0.570D-01-0.211D+00 0.125D+01
|
|
Coeff: -0.834D-07-0.301D-06 0.326D-05-0.132D-04-0.844D-05-0.287D-03
|
|
Coeff: 0.160D-03 0.179D-01-0.570D-01-0.211D+00 0.125D+01
|
|
Gap= 0.505 Goal= None Shift= 0.000
|
|
RMSDP=3.58D-09 MaxDP=1.86D-07 DE=-1.68D-11 OVMax= 7.15D-07
|
|
|
|
SCF Done: E(ROHF) = -547.321555654 A.U. after 11 cycles
|
|
NFock= 11 Conv=0.36D-08 -V/T= 2.0008
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 5.468834397127D+02 PE=-1.515633350798D+03 EE= 3.139108196405D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Thu Apr 4 15:54:02 2019, MaxMem= 13421772800 cpu: 452.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 7.95D-02 ExpMax= 5.48D+06 ExpMxC= 2.43D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
DSYEVD-2 returned Info= 191 IAlg= 4 N= 95 NDim= 95 NE2= 141278570 trying DSYEV.
|
|
DSYEVD-2 returned Info= 4323 IAlg= 4 N= 91 NDim= 91 NE2= 141278570 trying DSYEV.
|
|
Largest valence mixing into a core orbital is 5.20D-04
|
|
Largest core mixing into a valence orbital is 1.30D-04
|
|
Largest valence mixing into a core orbital is 5.20D-04
|
|
Largest core mixing into a valence orbital is 1.30D-04
|
|
Range of M.O.s used for correlation: 8 277
|
|
NBasis= 277 NAE= 16 NBE= 16 NFC= 7 NFV= 0
|
|
NROrb= 270 NOA= 9 NOB= 9 NVA= 261 NVB= 261
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.24363353D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.24363353D+02
|
|
|
|
Singles contribution to E2= -0.6818874472D-13
|
|
Leave Link 801 at Thu Apr 4 15:54:11 2019, MaxMem= 13421772800 cpu: 222.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 9 LenV= 13419385663
|
|
LASXX= 21749134 LTotXX= 21749134 LenRXX= 43788727
|
|
LTotAB= 22039593 MaxLAS= 102762270 LenRXY= 0
|
|
NonZer= 65537861 LenScr= 98959360 LnRSAI= 102762270
|
|
LnScr1= 154664960 LExtra= 0 Total= 400175317
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 Pass 1: I= 1 to 9.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 9 LenV= 13419385663
|
|
LASXX= 21749134 LTotXX= 21749134 LenRXX= 42334449
|
|
LTotAB= 20585315 MaxLAS= 102762270 LenRXY= 0
|
|
NonZer= 64083583 LenScr= 96600064 LnRSAI= 102762270
|
|
LnScr1= 154664960 LExtra= 0 Total= 396361743
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=2 Pass 1: I= 1 to 9.
|
|
(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 = 0.2874432289D-01 E2= -0.9367914619D-01
|
|
alpha-beta T2 = 0.1507928126D+00 E2= -0.5477697145D+00
|
|
beta-beta T2 = 0.2874432289D-01 E2= -0.9367914619D-01
|
|
ANorm= 0.1099218567D+01
|
|
E2 = -0.7351280069D+00 EUMP2 = -0.54805668366136D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.54732155565D+03 E(PMP2)= -0.54805668366D+03
|
|
Leave Link 804 at Thu Apr 4 15:55:00 2019, MaxMem= 13421772800 cpu: 1154.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
Frozen-core window: NFC= 7 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=927331424.
|
|
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= 38503 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= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
MP4(R+Q)= -0.51631130D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 2.4591281D-01 conv= 1.00D-05.
|
|
RLE energy= -0.7139885675
|
|
E3= 0.26928439D-01 EROMP3= -0.54802975522D+03
|
|
E4(SDQ)= -0.12715659D-01 ROMP4(SDQ)= -0.54804247088D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.71336268 E(Corr)= -548.03491834
|
|
NORM(A)= 0.10910045D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 9.2488899D-01 conv= 1.00D-05.
|
|
RLE energy= -0.7020013956
|
|
DE(Corr)= -0.68817265 E(CORR)= -548.00972831 Delta= 2.52D-02
|
|
NORM(A)= 0.10879758D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 4.5927086D-01 conv= 1.00D-05.
|
|
RLE energy= -0.7138507936
|
|
DE(Corr)= -0.70200956 E(CORR)= -548.02356522 Delta=-1.38D-02
|
|
NORM(A)= 0.10927382D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 5.0240238D-01 conv= 1.00D-05.
|
|
RLE energy= -0.7153182115
|
|
DE(Corr)= -0.70019690 E(CORR)= -548.02175255 Delta= 1.81D-03
|
|
NORM(A)= 0.11056332D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 2.0154656D-01 conv= 1.00D-05.
|
|
RLE energy= -0.7158497450
|
|
DE(Corr)= -0.72097587 E(CORR)= -548.04253152 Delta=-2.08D-02
|
|
NORM(A)= 0.11024100D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 2.6151333D-02 conv= 1.00D-05.
|
|
RLE energy= -0.7158155684
|
|
DE(Corr)= -0.71499685 E(CORR)= -548.03655250 Delta= 5.98D-03
|
|
NORM(A)= 0.11033356D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 5.2889341D-03 conv= 1.00D-05.
|
|
RLE energy= -0.7158023589
|
|
DE(Corr)= -0.71580640 E(CORR)= -548.03736205 Delta=-8.10D-04
|
|
NORM(A)= 0.11034304D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 2.0689652D-03 conv= 1.00D-05.
|
|
RLE energy= -0.7158123029
|
|
DE(Corr)= -0.71581096 E(CORR)= -548.03736661 Delta=-4.56D-06
|
|
NORM(A)= 0.11034388D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 7.8331023D-04 conv= 1.00D-05.
|
|
RLE energy= -0.7158086396
|
|
DE(Corr)= -0.71580216 E(CORR)= -548.03735781 Delta= 8.80D-06
|
|
NORM(A)= 0.11034406D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 2.4923065D-04 conv= 1.00D-05.
|
|
RLE energy= -0.7158070473
|
|
DE(Corr)= -0.71580802 E(CORR)= -548.03736368 Delta=-5.87D-06
|
|
NORM(A)= 0.11034392D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 1.2695404D-04 conv= 1.00D-05.
|
|
RLE energy= -0.7158074866
|
|
DE(Corr)= -0.71580692 E(CORR)= -548.03736258 Delta= 1.10D-06
|
|
NORM(A)= 0.11034397D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 4.6008504D-05 conv= 1.00D-05.
|
|
RLE energy= -0.7158079569
|
|
DE(Corr)= -0.71580793 E(CORR)= -548.03736359 Delta=-1.01D-06
|
|
NORM(A)= 0.11034401D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 1.8390926D-05 conv= 1.00D-05.
|
|
RLE energy= -0.7158078903
|
|
DE(Corr)= -0.71580784 E(CORR)= -548.03736350 Delta= 8.72D-08
|
|
NORM(A)= 0.11034404D+01
|
|
Iteration Nr. 14
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 9.6969904D-06 conv= 1.00D-05.
|
|
RLE energy= -0.7158080816
|
|
DE(Corr)= -0.71580805 E(CORR)= -548.03736370 Delta=-2.05D-07
|
|
NORM(A)= 0.11034406D+01
|
|
Iteration Nr. 15
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 4.1275430D-06 conv= 1.00D-05.
|
|
RLE energy= -0.7158080639
|
|
DE(Corr)= -0.71580803 E(CORR)= -548.03736369 Delta= 1.37D-08
|
|
NORM(A)= 0.11034407D+01
|
|
CI/CC converged in 15 iterations to DelEn= 1.37D-08 Conv= 1.00D-07 ErrA1= 4.13D-06 Conv= 1.00D-05
|
|
Largest amplitude= 8.18D-02
|
|
Time for triples= 143224.33 seconds.
|
|
T4(CCSD)= -0.42362988D-01
|
|
T5(CCSD)= 0.27225455D-02
|
|
CCSD(T)= -0.54807700413D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Thu Apr 4 17:48:34 2019, MaxMem= 13421772800 cpu: 157780.5
|
|
(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 (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1)
|
|
(B2) (A1) (B1) (B2) (A2) (A1)
|
|
Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2)
|
|
(B1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2)
|
|
(B1) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2)
|
|
(A1) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (A2)
|
|
(B1) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (A1)
|
|
(A1) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (B2)
|
|
(A2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2)
|
|
(B1) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (A1) (A1)
|
|
(B2) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A2) (A1)
|
|
(B2) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A1)
|
|
(A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (B2) (B1)
|
|
(A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B1)
|
|
(A1) (A2) (B2) (B2) (A1) (A1) (A2) (B1) (A1) (B2)
|
|
(A2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A2)
|
|
(A1) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A2)
|
|
(B2) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B1)
|
|
(B2) (A1) (B2) (B1) (A2) (A1) (A1) (A2) (B1) (A1)
|
|
(B2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1)
|
|
(A2) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2)
|
|
(A2) (A1) (B1) (B1) (A2) (A1) (B2) (A1) (A2) (B1)
|
|
(B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B2)
|
|
(A1) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (A1) (B2)
|
|
(B1) (A1) (A2) (B2) (A2) (B1) (A1) (B1) (B2) (B2)
|
|
(A1) (B1) (B2) (A2) (B2) (B1) (A2) (A1) (A1) (B1)
|
|
(A2) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (B1)
|
|
(A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2)
|
|
(A1)
|
|
The electronic state is 1-A1.
|
|
Alpha occ. eigenvalues -- -92.17491 -20.62558 -20.62555 -9.15399 -6.83615
|
|
Alpha occ. eigenvalues -- -6.83482 -6.83372 -1.49712 -1.39646 -0.87109
|
|
Alpha occ. eigenvalues -- -0.69879 -0.69109 -0.66101 -0.54419 -0.52162
|
|
Alpha occ. eigenvalues -- -0.49804
|
|
Alpha virt. eigenvalues -- 0.00646 0.14334 0.15292 0.18469 0.21172
|
|
Alpha virt. eigenvalues -- 0.28915 0.30122 0.34254 0.36421 0.38771
|
|
Alpha virt. eigenvalues -- 0.40585 0.41799 0.46576 0.48447 0.50661
|
|
Alpha virt. eigenvalues -- 0.52289 0.69864 0.70130 0.76473 0.80225
|
|
Alpha virt. eigenvalues -- 0.82672 0.85300 0.95262 0.97581 0.98037
|
|
Alpha virt. eigenvalues -- 1.00054 1.05606 1.06057 1.06850 1.11821
|
|
Alpha virt. eigenvalues -- 1.13837 1.15843 1.16510 1.16757 1.17110
|
|
Alpha virt. eigenvalues -- 1.30268 1.34001 1.39201 1.41002 1.42112
|
|
Alpha virt. eigenvalues -- 1.42451 1.43554 1.50383 1.52491 1.64829
|
|
Alpha virt. eigenvalues -- 1.87714 1.87769 1.90165 1.96594 2.00514
|
|
Alpha virt. eigenvalues -- 2.06677 2.08194 2.11194 2.15460 2.19810
|
|
Alpha virt. eigenvalues -- 2.20082 2.25613 2.26998 2.29259 2.31486
|
|
Alpha virt. eigenvalues -- 2.37450 2.38884 2.46271 2.49906 2.50652
|
|
Alpha virt. eigenvalues -- 2.51329 2.54943 2.59528 2.59901 2.70721
|
|
Alpha virt. eigenvalues -- 2.70772 2.73225 2.98647 3.03589 3.06968
|
|
Alpha virt. eigenvalues -- 3.08575 3.09842 3.14807 3.14812 3.16362
|
|
Alpha virt. eigenvalues -- 3.16726 3.24084 3.25724 3.31751 3.32832
|
|
Alpha virt. eigenvalues -- 3.37941 3.39611 3.49837 3.50364 3.50829
|
|
Alpha virt. eigenvalues -- 3.56106 3.59075 3.62256 3.79495 4.02035
|
|
Alpha virt. eigenvalues -- 4.25891 4.55932 4.56329 4.61354 4.66685
|
|
Alpha virt. eigenvalues -- 4.87695 4.88265 4.89872 4.90364 4.96134
|
|
Alpha virt. eigenvalues -- 4.97482 4.98308 4.98538 4.98826 5.00329
|
|
Alpha virt. eigenvalues -- 5.04069 5.04856 5.09152 5.10828 5.20108
|
|
Alpha virt. eigenvalues -- 5.25185 5.49428 5.52682 5.58975 5.70831
|
|
Alpha virt. eigenvalues -- 5.71605 5.73651 5.79312 5.82829 5.85175
|
|
Alpha virt. eigenvalues -- 5.85732 5.85904 5.88700 5.94242 5.95637
|
|
Alpha virt. eigenvalues -- 5.98502 6.03787 6.04534 6.07195 6.16966
|
|
Alpha virt. eigenvalues -- 6.17899 6.20699 6.36214 6.56983 6.57147
|
|
Alpha virt. eigenvalues -- 6.59274 6.75487 7.04046 7.05419 7.12367
|
|
Alpha virt. eigenvalues -- 7.13749 7.16282 7.18126 7.23453 7.36690
|
|
Alpha virt. eigenvalues -- 7.37101 7.54805 7.55612 7.56531 7.58254
|
|
Alpha virt. eigenvalues -- 7.59491 7.62399 7.64471 7.65359 7.75533
|
|
Alpha virt. eigenvalues -- 7.79383 7.89899 8.11492 8.13561 8.18061
|
|
Alpha virt. eigenvalues -- 8.35943 8.46106 8.51055 8.52963 8.62170
|
|
Alpha virt. eigenvalues -- 8.62392 8.82111 9.25426 9.26715 9.39349
|
|
Alpha virt. eigenvalues -- 9.54596 9.63354 9.84201 9.99419 10.20027
|
|
Alpha virt. eigenvalues -- 10.21795 10.90206 10.93041 12.01264 12.01492
|
|
Alpha virt. eigenvalues -- 14.20692 14.20765 14.22243 14.22249 14.22327
|
|
Alpha virt. eigenvalues -- 14.22335 14.22813 14.23074 14.30811 14.31392
|
|
Alpha virt. eigenvalues -- 14.31423 14.39757 14.53651 14.62805 14.66386
|
|
Alpha virt. eigenvalues -- 14.66769 14.76120 14.78368 14.79173 14.83475
|
|
Alpha virt. eigenvalues -- 14.94829 14.99002 15.98864 16.01076 16.11168
|
|
Alpha virt. eigenvalues -- 16.14705 17.28070 17.43894 18.46350 18.46433
|
|
Alpha virt. eigenvalues -- 18.47652 18.47653 18.57446 18.61354 18.61672
|
|
Alpha virt. eigenvalues -- 18.62401 18.88821 18.93693 18.97985 18.98442
|
|
Alpha virt. eigenvalues -- 19.00609 19.01976 19.03301 19.05311 19.20639
|
|
Alpha virt. eigenvalues -- 19.20754 19.26488 19.27005 19.27232 19.28057
|
|
Alpha virt. eigenvalues -- 19.33246 19.33952 19.36233 19.48352 19.61025
|
|
Alpha virt. eigenvalues -- 19.61861 19.64008 19.88565 20.07573 20.32550
|
|
Alpha virt. eigenvalues -- 22.01414 22.01626 22.04505 22.11769 22.59914
|
|
Alpha virt. eigenvalues -- 22.74772 22.80263 22.99396 23.25137 23.35830
|
|
Alpha virt. eigenvalues -- 25.20627 26.66898 28.61153 62.27567 62.36342
|
|
Alpha virt. eigenvalues -- 68.91864
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1)--O (B2)--O (A1)--O (A1)--O (B1)--O
|
|
Eigenvalues -- -92.17491 -20.62558 -20.62555 -9.15399 -6.83615
|
|
1 1 S 1S 0.99955 0.00000 0.00002 0.27638 0.00000
|
|
2 2S -0.00084 0.00000 0.00001 -0.34211 0.00000
|
|
3 3S -0.00201 0.00000 0.00015 0.57147 0.00000
|
|
4 4S -0.00051 0.00000 0.00018 -0.15623 0.00000
|
|
5 5S 0.00038 0.00000 0.00023 -0.00893 0.00000
|
|
6 6S -0.00056 0.00000 -0.00155 0.00322 0.00000
|
|
7 7S -0.00012 0.00000 -0.00016 0.00088 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 -0.35036
|
|
9 8PY 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
10 8PZ -0.00022 0.00000 0.00001 0.00123 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.64620
|
|
12 9PY 0.00000 0.00008 0.00000 0.00000 0.00000
|
|
13 9PZ -0.00018 0.00000 -0.00006 -0.00413 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 -0.07892
|
|
15 10PY 0.00000 0.00026 0.00000 0.00000 0.00000
|
|
16 10PZ -0.00015 0.00000 -0.00015 0.00167 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 -0.00069
|
|
18 11PY 0.00000 -0.00074 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00016 0.00000 0.00034 -0.00109 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 -0.00065
|
|
21 12PY 0.00000 -0.00079 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00021 0.00000 0.00041 -0.00134 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00033
|
|
24 13PY 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00001 0.00000 -0.00003 -0.00015 0.00000
|
|
26 14D 0 -0.00002 0.00000 0.00008 0.00007 0.00000
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|
27 14D+1 0.00000 0.00000 0.00000 0.00000 -0.00033
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|
28 14D-1 0.00000 0.00032 0.00000 0.00000 0.00000
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|
29 14D+2 0.00009 0.00000 0.00026 -0.00059 0.00000
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|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
31 15D 0 -0.00003 0.00000 0.00006 0.00004 0.00000
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|
32 15D+1 0.00000 0.00000 0.00000 0.00000 -0.00034
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|
33 15D-1 0.00000 0.00047 0.00000 0.00000 0.00000
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|
34 15D+2 0.00007 0.00000 0.00036 -0.00026 0.00000
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|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
36 16D 0 0.00000 0.00000 -0.00001 0.00011 0.00000
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37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00001
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|
38 16D-1 0.00000 -0.00008 0.00000 0.00000 0.00000
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39 16D+2 -0.00002 0.00000 -0.00006 0.00002 0.00000
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|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 17D 0 0.00000 0.00000 0.00000 0.00054 0.00000
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42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00118
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|
43 17D-1 0.00000 0.00001 0.00000 0.00000 0.00000
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|
44 17D+2 0.00000 0.00000 0.00000 -0.00048 0.00000
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|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 18F 0 -0.00002 0.00000 -0.00007 0.00018 0.00000
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47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00016
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|
48 18F-1 0.00000 -0.00007 0.00000 0.00000 0.00000
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49 18F+2 -0.00005 0.00000 -0.00010 0.00033 0.00000
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|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 18F+3 0.00000 0.00000 0.00000 0.00000 -0.00026
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52 18F-3 0.00000 0.00005 0.00000 0.00000 0.00000
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53 19F 0 -0.00003 0.00000 -0.00008 -0.00010 0.00000
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54 19F+1 0.00000 0.00000 0.00000 0.00000 -0.00039
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55 19F-1 0.00000 -0.00007 0.00000 0.00000 0.00000
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56 19F+2 -0.00006 0.00000 -0.00013 0.00004 0.00000
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57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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58 19F+3 0.00000 0.00000 0.00000 0.00000 -0.00001
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59 19F-3 0.00000 0.00009 0.00000 0.00000 0.00000
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60 20F 0 0.00000 0.00000 -0.00001 0.00004 0.00000
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61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00048
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62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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63 20F+2 0.00000 0.00000 -0.00002 0.00000 0.00000
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64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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65 20F+3 0.00000 0.00000 0.00000 0.00000 -0.00035
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66 20F-3 0.00000 0.00003 0.00000 0.00000 0.00000
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67 21G 0 0.00002 0.00000 0.00002 -0.00011 0.00000
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68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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69 21G-1 0.00000 0.00001 0.00000 0.00000 0.00000
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70 21G+2 0.00003 0.00000 0.00002 -0.00015 0.00000
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|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00007
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73 21G-3 0.00000 -0.00003 0.00000 0.00000 0.00000
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74 21G+4 -0.00001 0.00000 -0.00002 0.00002 0.00000
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75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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76 22G 0 0.00000 0.00000 0.00001 0.00002 0.00000
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77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00003
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78 22G-1 0.00000 -0.00002 0.00000 0.00000 0.00000
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79 22G+2 0.00001 0.00000 0.00001 0.00002 0.00000
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80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00003
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82 22G-3 0.00000 -0.00003 0.00000 0.00000 0.00000
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83 22G+4 0.00000 0.00000 -0.00001 -0.00004 0.00000
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84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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85 23H 0 0.00000 0.00000 0.00000 0.00003 0.00000
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86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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87 23H-1 0.00000 0.00001 0.00000 0.00000 0.00000
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88 23H+2 0.00000 0.00000 0.00000 0.00004 0.00000
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89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00002
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91 23H-3 0.00000 0.00001 0.00000 0.00000 0.00000
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92 23H+4 0.00001 0.00000 0.00000 0.00001 0.00000
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93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00001
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|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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|
96 2 O 1S 0.00000 0.40396 0.40396 0.00015 0.00000
|
|
97 2S 0.00000 -0.30143 -0.30143 -0.00022 0.00000
|
|
98 3S 0.00001 0.04512 0.04511 -0.00004 0.00000
|
|
99 4S -0.00005 0.00047 0.00050 0.00019 0.00000
|
|
100 5S 0.00017 0.00168 0.00167 -0.00149 0.00000
|
|
101 6S 0.00017 0.00058 0.00044 -0.00147 0.00000
|
|
102 7PX 0.00000 0.00000 0.00000 0.00000 -0.00006
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|
103 7PY 0.00000 -0.00089 -0.00088 0.00011 0.00000
|
|
104 7PZ 0.00000 0.00044 0.00044 -0.00006 0.00000
|
|
105 8PX 0.00000 0.00000 0.00000 0.00000 -0.00006
|
|
106 8PY 0.00001 0.00016 0.00016 0.00006 0.00000
|
|
107 8PZ 0.00000 -0.00007 -0.00007 -0.00006 0.00000
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|
108 9PX 0.00000 0.00000 0.00000 0.00000 -0.00019
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109 9PY -0.00004 -0.00030 -0.00029 0.00055 0.00000
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|
110 9PZ 0.00002 0.00015 0.00015 -0.00030 0.00000
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|
111 10PX 0.00000 0.00000 0.00000 0.00000 -0.00051
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|
112 10PY -0.00013 -0.00059 -0.00046 0.00121 0.00000
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|
113 10PZ 0.00002 0.00027 0.00032 -0.00044 0.00000
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114 11PX 0.00000 0.00000 0.00000 0.00000 -0.00012
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115 11PY -0.00002 -0.00007 -0.00003 0.00017 0.00000
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116 11PZ 0.00000 0.00002 0.00004 -0.00004 0.00000
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117 12D 0 0.00000 -0.00006 -0.00006 0.00001 0.00000
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118 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00001
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119 12D-1 0.00000 -0.00006 -0.00006 0.00001 0.00000
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120 12D+2 0.00000 -0.00001 0.00000 0.00001 0.00000
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121 12D-2 0.00000 0.00000 0.00000 0.00000 0.00001
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122 13D 0 0.00000 0.00010 0.00010 -0.00002 0.00000
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123 13D+1 0.00000 0.00000 0.00000 0.00000 0.00001
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124 13D-1 0.00000 0.00006 0.00006 0.00001 0.00000
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125 13D+2 0.00001 -0.00003 -0.00003 -0.00001 0.00000
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126 13D-2 0.00000 0.00000 0.00000 0.00000 -0.00001
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127 14D 0 -0.00001 -0.00003 -0.00002 0.00011 0.00000
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128 14D+1 0.00000 0.00000 0.00000 0.00000 -0.00014
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129 14D-1 -0.00001 -0.00014 -0.00013 0.00028 0.00000
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130 14D+2 -0.00002 -0.00015 -0.00012 0.00029 0.00000
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131 14D-2 0.00000 0.00000 0.00000 0.00000 0.00020
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132 15D 0 -0.00003 -0.00005 0.00000 0.00019 0.00000
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133 15D+1 0.00000 0.00000 0.00000 0.00000 -0.00019
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134 15D-1 0.00000 -0.00014 -0.00016 0.00017 0.00000
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135 15D+2 -0.00003 -0.00017 -0.00011 0.00028 0.00000
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136 15D-2 0.00000 0.00000 0.00000 0.00000 0.00034
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137 16F 0 0.00000 0.00000 0.00000 -0.00001 0.00000
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138 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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139 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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140 16F+2 0.00000 -0.00001 -0.00001 -0.00001 0.00000
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141 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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142 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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143 16F-3 0.00000 0.00000 0.00000 0.00001 0.00000
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144 17F 0 0.00000 -0.00002 -0.00001 0.00005 0.00000
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145 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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146 17F-1 0.00000 0.00000 0.00000 0.00001 0.00000
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147 17F+2 0.00000 -0.00003 -0.00002 0.00009 0.00000
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148 17F-2 0.00000 0.00000 0.00000 0.00000 0.00003
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149 17F+3 0.00000 0.00000 0.00000 0.00000 0.00004
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150 17F-3 0.00000 0.00002 0.00002 -0.00006 0.00000
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151 18F 0 0.00000 -0.00005 -0.00005 0.00008 0.00000
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152 18F+1 0.00000 0.00000 0.00000 0.00000 -0.00004
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153 18F-1 0.00002 0.00000 -0.00002 -0.00007 0.00000
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154 18F+2 0.00000 -0.00008 -0.00007 0.00008 0.00000
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155 18F-2 0.00000 0.00000 0.00000 0.00000 0.00020
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156 18F+3 0.00000 0.00000 0.00000 0.00000 0.00019
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157 18F-3 0.00001 0.00006 0.00004 -0.00009 0.00000
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158 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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159 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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160 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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161 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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162 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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163 19G+3 0.00000 0.00000 0.00000 0.00000 -0.00001
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164 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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165 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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166 19G-4 0.00000 0.00000 0.00000 0.00000 0.00001
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167 20G 0 0.00000 -0.00001 -0.00001 0.00001 0.00000
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168 20G+1 0.00000 0.00000 0.00000 0.00000 0.00002
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169 20G-1 0.00000 0.00002 0.00001 -0.00004 0.00000
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170 20G+2 0.00000 -0.00001 -0.00001 0.00001 0.00000
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171 20G-2 0.00000 0.00000 0.00000 0.00000 0.00004
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172 20G+3 0.00000 0.00000 0.00000 0.00000 0.00009
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173 20G-3 0.00000 0.00002 0.00002 -0.00005 0.00000
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174 20G+4 0.00000 0.00001 0.00001 -0.00003 0.00000
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175 20G-4 0.00000 0.00000 0.00000 0.00000 -0.00007
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176 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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177 21H+1 0.00000 0.00000 0.00000 0.00000 0.00001
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178 21H-1 0.00000 0.00000 0.00000 -0.00001 0.00000
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179 21H+2 0.00000 0.00000 0.00000 -0.00001 0.00000
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180 21H-2 0.00000 0.00000 0.00000 0.00000 -0.00001
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181 21H+3 0.00000 0.00000 0.00000 0.00000 0.00001
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182 21H-3 0.00000 0.00000 0.00000 -0.00001 0.00000
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183 21H+4 0.00000 0.00000 0.00000 -0.00001 0.00000
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184 21H-4 0.00000 0.00000 0.00000 0.00000 -0.00002
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185 21H+5 0.00000 0.00000 0.00000 0.00000 -0.00001
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186 21H-5 0.00000 0.00000 0.00000 0.00001 0.00000
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187 3 O 1S 0.00000 -0.40396 0.40396 0.00015 0.00000
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188 2S 0.00000 0.30143 -0.30143 -0.00022 0.00000
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189 3S 0.00001 -0.04512 0.04511 -0.00004 0.00000
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190 4S -0.00005 -0.00047 0.00050 0.00019 0.00000
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191 5S 0.00017 -0.00168 0.00167 -0.00149 0.00000
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192 6S 0.00017 -0.00058 0.00044 -0.00147 0.00000
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193 7PX 0.00000 0.00000 0.00000 0.00000 -0.00006
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194 7PY 0.00000 -0.00089 0.00088 -0.00011 0.00000
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195 7PZ 0.00000 -0.00044 0.00044 -0.00006 0.00000
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196 8PX 0.00000 0.00000 0.00000 0.00000 -0.00006
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197 8PY -0.00001 0.00016 -0.00016 -0.00006 0.00000
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198 8PZ 0.00000 0.00007 -0.00007 -0.00006 0.00000
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199 9PX 0.00000 0.00000 0.00000 0.00000 -0.00019
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200 9PY 0.00004 -0.00030 0.00029 -0.00055 0.00000
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201 9PZ 0.00002 -0.00015 0.00015 -0.00030 0.00000
|
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202 10PX 0.00000 0.00000 0.00000 0.00000 -0.00051
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203 10PY 0.00013 -0.00059 0.00046 -0.00121 0.00000
|
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204 10PZ 0.00002 -0.00027 0.00032 -0.00044 0.00000
|
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205 11PX 0.00000 0.00000 0.00000 0.00000 -0.00012
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206 11PY 0.00002 -0.00007 0.00003 -0.00017 0.00000
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207 11PZ 0.00000 -0.00002 0.00004 -0.00004 0.00000
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209 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00001
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210 12D-1 0.00000 -0.00006 0.00006 -0.00001 0.00000
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214 13D+1 0.00000 0.00000 0.00000 0.00000 0.00001
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215 13D-1 0.00000 0.00006 -0.00006 -0.00001 0.00000
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216 13D+2 0.00001 0.00003 -0.00003 -0.00001 0.00000
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217 13D-2 0.00000 0.00000 0.00000 0.00000 0.00001
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218 14D 0 -0.00001 0.00003 -0.00002 0.00011 0.00000
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219 14D+1 0.00000 0.00000 0.00000 0.00000 -0.00014
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220 14D-1 0.00001 -0.00014 0.00013 -0.00028 0.00000
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221 14D+2 -0.00002 0.00015 -0.00012 0.00029 0.00000
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222 14D-2 0.00000 0.00000 0.00000 0.00000 -0.00020
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226 15D+2 -0.00003 0.00017 -0.00011 0.00028 0.00000
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227 15D-2 0.00000 0.00000 0.00000 0.00000 -0.00034
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228 16F 0 0.00000 0.00000 0.00000 -0.00001 0.00000
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229 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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230 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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231 16F+2 0.00000 0.00001 -0.00001 -0.00001 0.00000
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232 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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233 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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234 16F-3 0.00000 0.00000 0.00000 -0.00001 0.00000
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235 17F 0 0.00000 0.00002 -0.00001 0.00005 0.00000
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236 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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237 17F-1 0.00000 0.00000 0.00000 -0.00001 0.00000
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238 17F+2 0.00000 0.00003 -0.00002 0.00009 0.00000
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239 17F-2 0.00000 0.00000 0.00000 0.00000 -0.00003
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240 17F+3 0.00000 0.00000 0.00000 0.00000 0.00004
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241 17F-3 0.00000 0.00002 -0.00002 0.00006 0.00000
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242 18F 0 0.00000 0.00005 -0.00005 0.00008 0.00000
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243 18F+1 0.00000 0.00000 0.00000 0.00000 -0.00004
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244 18F-1 -0.00002 0.00000 0.00002 0.00007 0.00000
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245 18F+2 0.00000 0.00008 -0.00007 0.00008 0.00000
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246 18F-2 0.00000 0.00000 0.00000 0.00000 -0.00020
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247 18F+3 0.00000 0.00000 0.00000 0.00000 0.00019
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248 18F-3 -0.00001 0.00006 -0.00004 0.00009 0.00000
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249 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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250 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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251 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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252 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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253 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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254 19G+3 0.00000 0.00000 0.00000 0.00000 -0.00001
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255 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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256 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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257 19G-4 0.00000 0.00000 0.00000 0.00000 -0.00001
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258 20G 0 0.00000 0.00001 -0.00001 0.00001 0.00000
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259 20G+1 0.00000 0.00000 0.00000 0.00000 0.00002
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260 20G-1 0.00000 0.00002 -0.00001 0.00004 0.00000
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261 20G+2 0.00000 0.00001 -0.00001 0.00001 0.00000
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262 20G-2 0.00000 0.00000 0.00000 0.00000 -0.00004
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263 20G+3 0.00000 0.00000 0.00000 0.00000 0.00009
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264 20G-3 0.00000 0.00002 -0.00002 0.00005 0.00000
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265 20G+4 0.00000 -0.00001 0.00001 -0.00003 0.00000
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266 20G-4 0.00000 0.00000 0.00000 0.00000 0.00007
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267 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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268 21H+1 0.00000 0.00000 0.00000 0.00000 0.00001
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269 21H-1 0.00000 0.00000 0.00000 0.00001 0.00000
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270 21H+2 0.00000 0.00000 0.00000 -0.00001 0.00000
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271 21H-2 0.00000 0.00000 0.00000 0.00000 0.00001
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272 21H+3 0.00000 0.00000 0.00000 0.00000 0.00001
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273 21H-3 0.00000 0.00000 0.00000 0.00001 0.00000
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274 21H+4 0.00000 0.00000 0.00000 -0.00001 0.00000
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275 21H-4 0.00000 0.00000 0.00000 0.00000 0.00002
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276 21H+5 0.00000 0.00000 0.00000 0.00000 -0.00001
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277 21H-5 0.00000 0.00000 0.00000 -0.00001 0.00000
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|
6 7 8 9 10
|
|
(B2)--O (A1)--O (A1)--O (B2)--O (A1)--O
|
|
Eigenvalues -- -6.83482 -6.83372 -1.49712 -1.39646 -0.87109
|
|
1 1 S 1S 0.00000 0.00185 0.04443 0.00000 0.05888
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|
2 2S 0.00000 -0.00259 -0.06109 0.00000 -0.08110
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3 3S 0.00000 0.00560 0.19372 0.00000 0.27404
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4 4S 0.00000 0.00228 -0.07622 0.00000 -0.10206
|
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5 5S 0.00000 -0.00138 0.22169 0.00000 0.34665
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6 6S 0.00000 -0.00060 0.25130 0.00000 0.42363
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|
7 7S 0.00000 0.00018 0.02721 0.00000 0.05134
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8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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9 8PY -0.35090 0.00000 0.00000 -0.04193 0.00000
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|
10 8PZ 0.00000 -0.35148 0.02045 0.00000 -0.01272
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11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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12 9PY 0.64605 0.00000 0.00000 0.08773 0.00000
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13 9PZ 0.00000 0.64629 -0.04308 0.00000 0.02652
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14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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15 10PY -0.07757 0.00000 0.00000 0.03643 0.00000
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16 10PZ 0.00000 -0.07625 -0.01707 0.00000 0.01442
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17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
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18 11PY 0.00027 0.00000 0.00000 0.15462 0.00000
|
|
19 11PZ 0.00000 -0.00163 -0.07299 0.00000 0.05968
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
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21 12PY -0.00201 0.00000 0.00000 0.09025 0.00000
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|
22 12PZ 0.00000 -0.00126 -0.03427 0.00000 0.08599
|
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23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
24 13PY 0.00006 0.00000 0.00000 0.00183 0.00000
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|
25 13PZ 0.00000 0.00013 0.00082 0.00000 0.01870
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|
26 14D 0 0.00000 0.00008 -0.00718 0.00000 0.00775
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27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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28 14D-1 0.00118 0.00000 0.00000 -0.02937 0.00000
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|
29 14D+2 0.00000 -0.00013 -0.01754 0.00000 0.02379
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30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 15D 0 0.00000 0.00029 -0.00766 0.00000 0.00031
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32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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33 15D-1 0.00029 0.00000 0.00000 -0.05943 0.00000
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|
34 15D+2 0.00000 0.00040 -0.03738 0.00000 0.00688
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 16D 0 0.00000 -0.00007 -0.00173 0.00000 0.00002
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37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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38 16D-1 -0.00003 0.00000 0.00000 -0.01887 0.00000
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39 16D+2 0.00000 0.00004 -0.01308 0.00000 -0.00009
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 17D 0 0.00000 0.00166 -0.00117 0.00000 0.00007
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|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
43 17D-1 0.00076 0.00000 0.00000 -0.00930 0.00000
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|
44 17D+2 0.00000 0.00036 -0.00646 0.00000 0.00040
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|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
46 18F 0 0.00000 0.00026 0.00691 0.00000 -0.00189
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|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
48 18F-1 -0.00030 0.00000 0.00000 0.00386 0.00000
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49 18F+2 0.00000 0.00017 0.00840 0.00000 -0.00407
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50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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52 18F-3 0.00013 0.00000 0.00000 -0.00416 0.00000
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|
53 19F 0 0.00000 -0.00049 0.00778 0.00000 0.00018
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|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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55 19F-1 -0.00062 0.00000 0.00000 0.00496 0.00000
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56 19F+2 0.00000 0.00026 0.01150 0.00000 0.00045
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57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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59 19F-3 0.00025 0.00000 0.00000 -0.00696 0.00000
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60 20F 0 0.00000 0.00049 0.00423 0.00000 0.00100
|
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61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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62 20F-1 0.00037 0.00000 0.00000 0.00102 0.00000
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63 20F+2 0.00000 -0.00027 0.00674 0.00000 0.00135
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64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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66 20F-3 -0.00030 0.00000 0.00000 -0.00454 0.00000
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67 21G 0 0.00000 -0.00020 -0.00198 0.00000 0.00032
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|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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69 21G-1 -0.00005 0.00000 0.00000 0.00251 0.00000
|
|
70 21G+2 0.00000 -0.00027 -0.00164 0.00000 0.00055
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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73 21G-3 -0.00030 0.00000 0.00000 0.00454 0.00000
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74 21G+4 0.00000 0.00000 0.00258 0.00000 -0.00001
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75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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76 22G 0 0.00000 0.00000 -0.00114 0.00000 -0.00020
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77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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78 22G-1 -0.00002 0.00000 0.00000 0.00167 0.00000
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79 22G+2 0.00000 -0.00004 -0.00127 0.00000 -0.00010
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80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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82 22G-3 -0.00004 0.00000 0.00000 0.00251 0.00000
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|
83 22G+4 0.00000 -0.00001 0.00134 0.00000 0.00038
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|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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85 23H 0 0.00000 0.00009 -0.00022 0.00000 -0.00022
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|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00011 0.00000 0.00000 -0.00146 0.00000
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|
88 23H+2 0.00000 0.00010 -0.00056 0.00000 -0.00030
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
91 23H-3 0.00011 0.00000 0.00000 -0.00126 0.00000
|
|
92 23H+4 0.00000 -0.00004 -0.00127 0.00000 -0.00021
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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|
95 23H-5 -0.00006 0.00000 0.00000 0.00058 0.00000
|
|
96 2 O 1S 0.00033 -0.00018 -0.07132 -0.08247 0.05177
|
|
97 2S -0.00051 0.00028 0.12271 0.14262 -0.09179
|
|
98 3S -0.00010 0.00004 0.00398 0.00537 -0.00502
|
|
99 4S -0.00015 0.00007 0.20030 0.23385 -0.15779
|
|
100 5S -0.00056 0.00048 0.25741 0.30673 -0.22862
|
|
101 6S -0.00033 0.00048 0.07273 0.09269 -0.11639
|
|
102 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 7PY 0.00022 -0.00016 -0.01807 -0.01381 -0.03720
|
|
104 7PZ -0.00017 0.00002 0.00968 0.01029 0.02852
|
|
105 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 8PY 0.00030 -0.00023 -0.03048 -0.02349 -0.06331
|
|
107 8PZ -0.00021 -0.00001 0.01626 0.01736 0.04876
|
|
108 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
109 9PY 0.00051 -0.00048 -0.04804 -0.03660 -0.09349
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|
110 9PZ -0.00042 0.00007 0.02573 0.02642 0.07169
|
|
111 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
112 10PY 0.00089 -0.00062 -0.03013 -0.02007 -0.07874
|
|
113 10PZ -0.00115 0.00066 0.01282 0.02068 0.06052
|
|
114 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 11PY 0.00001 -0.00006 -0.00204 0.00029 -0.02520
|
|
116 11PZ -0.00007 0.00005 0.00021 0.00108 0.01528
|
|
117 12D 0 0.00000 -0.00001 -0.00003 0.00010 -0.00010
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|
118 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
119 12D-1 0.00005 -0.00002 -0.00037 -0.00037 -0.00059
|
|
120 12D+2 0.00003 -0.00002 -0.00045 -0.00034 -0.00034
|
|
121 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
122 13D 0 0.00000 -0.00003 -0.00038 -0.00026 -0.00019
|
|
123 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
124 13D-1 -0.00002 0.00003 -0.00199 -0.00177 -0.00237
|
|
125 13D+2 0.00001 -0.00003 -0.00183 -0.00148 -0.00163
|
|
126 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
127 14D 0 -0.00005 -0.00008 -0.00195 0.00008 -0.00051
|
|
128 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 14D-1 0.00051 -0.00026 -0.00678 -0.00661 -0.00815
|
|
130 14D+2 0.00026 -0.00023 -0.00667 -0.00446 -0.00533
|
|
131 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
132 15D 0 -0.00016 0.00012 -0.00227 0.00171 -0.00178
|
|
133 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
134 15D-1 0.00080 -0.00044 -0.00434 -0.00659 -0.00742
|
|
135 15D+2 0.00039 -0.00022 -0.00585 -0.00317 -0.00480
|
|
136 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 16F 0 -0.00001 0.00001 -0.00006 -0.00006 -0.00009
|
|
138 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
139 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
140 16F+2 -0.00001 0.00001 -0.00008 -0.00005 -0.00006
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|
141 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
142 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
143 16F-3 0.00001 0.00000 0.00005 0.00001 0.00002
|
|
144 17F 0 0.00005 -0.00005 -0.00076 -0.00065 -0.00073
|
|
145 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 17F-1 0.00005 0.00003 -0.00003 -0.00032 -0.00035
|
|
147 17F+2 0.00011 -0.00006 -0.00108 -0.00108 -0.00104
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|
148 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
149 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
150 17F-3 -0.00006 0.00006 0.00078 0.00064 0.00046
|
|
151 18F 0 0.00019 -0.00011 -0.00174 -0.00121 -0.00143
|
|
152 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
153 18F-1 0.00022 -0.00009 0.00046 -0.00163 -0.00041
|
|
154 18F+2 0.00034 -0.00018 -0.00222 -0.00242 -0.00167
|
|
155 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
156 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
157 18F-3 -0.00014 0.00007 0.00186 0.00090 0.00082
|
|
158 19G 0 -0.00001 0.00000 0.00000 0.00000 -0.00001
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|
159 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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160 19G-1 0.00001 -0.00001 0.00000 0.00002 0.00000
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|
161 19G+2 -0.00001 0.00000 -0.00001 0.00001 -0.00002
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|
162 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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163 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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164 19G-3 0.00001 -0.00001 0.00002 -0.00001 0.00002
|
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165 19G+4 0.00001 0.00000 0.00001 -0.00001 0.00002
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166 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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167 20G 0 0.00008 -0.00003 -0.00024 -0.00040 -0.00025
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168 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
169 20G-1 -0.00007 0.00008 0.00056 0.00029 0.00028
|
|
170 20G+2 0.00010 -0.00002 -0.00017 -0.00055 -0.00028
|
|
171 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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172 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
173 20G-3 -0.00014 0.00008 0.00061 0.00079 0.00040
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174 20G+4 -0.00007 0.00004 0.00039 0.00040 0.00015
|
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175 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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176 21H 0 0.00000 0.00001 0.00002 0.00001 0.00000
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177 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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178 21H-1 -0.00004 0.00002 0.00007 0.00008 0.00006
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179 21H+2 -0.00002 0.00002 0.00004 0.00003 0.00001
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180 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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181 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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182 21H-3 -0.00004 0.00001 0.00006 0.00009 0.00006
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|
183 21H+4 -0.00005 0.00003 0.00008 0.00012 0.00006
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184 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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185 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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|
186 21H-5 0.00003 -0.00002 -0.00004 -0.00007 -0.00002
|
|
187 3 O 1S -0.00033 -0.00018 -0.07132 0.08247 0.05177
|
|
188 2S 0.00051 0.00028 0.12271 -0.14262 -0.09179
|
|
189 3S 0.00010 0.00004 0.00398 -0.00537 -0.00502
|
|
190 4S 0.00015 0.00007 0.20030 -0.23385 -0.15779
|
|
191 5S 0.00056 0.00048 0.25741 -0.30673 -0.22862
|
|
192 6S 0.00033 0.00048 0.07273 -0.09269 -0.11639
|
|
193 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
194 7PY 0.00022 0.00016 0.01807 -0.01381 0.03720
|
|
195 7PZ 0.00017 0.00002 0.00968 -0.01029 0.02852
|
|
196 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
197 8PY 0.00030 0.00023 0.03048 -0.02349 0.06331
|
|
198 8PZ 0.00021 -0.00001 0.01626 -0.01736 0.04876
|
|
199 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
200 9PY 0.00051 0.00048 0.04804 -0.03660 0.09349
|
|
201 9PZ 0.00042 0.00007 0.02573 -0.02642 0.07169
|
|
202 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
203 10PY 0.00089 0.00062 0.03013 -0.02007 0.07874
|
|
204 10PZ 0.00115 0.00066 0.01282 -0.02068 0.06052
|
|
205 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
206 11PY 0.00001 0.00006 0.00204 0.00029 0.02520
|
|
207 11PZ 0.00007 0.00005 0.00021 -0.00108 0.01528
|
|
208 12D 0 0.00000 -0.00001 -0.00003 -0.00010 -0.00010
|
|
209 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
210 12D-1 0.00005 0.00002 0.00037 -0.00037 0.00059
|
|
211 12D+2 -0.00003 -0.00002 -0.00045 0.00034 -0.00034
|
|
212 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
213 13D 0 0.00000 -0.00003 -0.00038 0.00026 -0.00019
|
|
214 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
215 13D-1 -0.00002 -0.00003 0.00199 -0.00177 0.00237
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216 13D+2 -0.00001 -0.00003 -0.00183 0.00148 -0.00163
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217 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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218 14D 0 0.00005 -0.00008 -0.00195 -0.00008 -0.00051
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219 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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220 14D-1 0.00051 0.00026 0.00678 -0.00661 0.00815
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221 14D+2 -0.00026 -0.00023 -0.00667 0.00446 -0.00533
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222 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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223 15D 0 0.00016 0.00012 -0.00227 -0.00171 -0.00178
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224 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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225 15D-1 0.00080 0.00044 0.00434 -0.00659 0.00742
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226 15D+2 -0.00039 -0.00022 -0.00585 0.00317 -0.00480
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227 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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228 16F 0 0.00001 0.00001 -0.00006 0.00006 -0.00009
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229 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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230 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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231 16F+2 0.00001 0.00001 -0.00008 0.00005 -0.00006
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232 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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233 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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234 16F-3 0.00001 0.00000 -0.00005 0.00001 -0.00002
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235 17F 0 -0.00005 -0.00005 -0.00076 0.00065 -0.00073
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236 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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237 17F-1 0.00005 -0.00003 0.00003 -0.00032 0.00035
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238 17F+2 -0.00011 -0.00006 -0.00108 0.00108 -0.00104
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239 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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240 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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241 17F-3 -0.00006 -0.00006 -0.00078 0.00064 -0.00046
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242 18F 0 -0.00019 -0.00011 -0.00174 0.00121 -0.00143
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243 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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244 18F-1 0.00022 0.00009 -0.00046 -0.00163 0.00041
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245 18F+2 -0.00034 -0.00018 -0.00222 0.00242 -0.00167
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246 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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247 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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248 18F-3 -0.00014 -0.00007 -0.00186 0.00090 -0.00082
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249 19G 0 0.00001 0.00000 0.00000 0.00000 -0.00001
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250 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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251 19G-1 0.00001 0.00001 0.00000 0.00002 0.00000
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252 19G+2 0.00001 0.00000 -0.00001 -0.00001 -0.00002
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253 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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254 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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255 19G-3 0.00001 0.00001 -0.00002 -0.00001 -0.00002
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|
256 19G+4 -0.00001 0.00000 0.00001 0.00001 0.00002
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|
257 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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258 20G 0 -0.00008 -0.00003 -0.00024 0.00040 -0.00025
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|
259 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
260 20G-1 -0.00007 -0.00008 -0.00056 0.00029 -0.00028
|
|
261 20G+2 -0.00010 -0.00002 -0.00017 0.00055 -0.00028
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262 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
263 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
264 20G-3 -0.00014 -0.00008 -0.00061 0.00079 -0.00040
|
|
265 20G+4 0.00007 0.00004 0.00039 -0.00040 0.00015
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266 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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267 21H 0 0.00000 0.00001 0.00002 -0.00001 0.00000
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268 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
269 21H-1 -0.00004 -0.00002 -0.00007 0.00008 -0.00006
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|
270 21H+2 0.00002 0.00002 0.00004 -0.00003 0.00001
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|
271 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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272 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
273 21H-3 -0.00004 -0.00001 -0.00006 0.00009 -0.00006
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274 21H+4 0.00005 0.00003 0.00008 -0.00012 0.00006
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275 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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276 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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|
277 21H-5 0.00003 0.00002 0.00004 -0.00007 0.00002
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|
11 12 13 14 15
|
|
(B2)--O (A1)--O (B1)--O (B2)--O (A2)--O
|
|
Eigenvalues -- -0.69879 -0.69109 -0.66101 -0.54419 -0.52162
|
|
1 1 S 1S 0.00000 0.00754 0.00000 0.00000 0.00000
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2 2S 0.00000 -0.01038 0.00000 0.00000 0.00000
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3 3S 0.00000 0.03737 0.00000 0.00000 0.00000
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4 4S 0.00000 -0.00840 0.00000 0.00000 0.00000
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5 5S 0.00000 0.02130 0.00000 0.00000 0.00000
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6 6S 0.00000 0.12025 0.00000 0.00000 0.00000
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7 7S 0.00000 0.12275 0.00000 0.00000 0.00000
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8 8PX 0.00000 0.00000 -0.05796 0.00000 0.00000
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9 8PY -0.05427 0.00000 0.00000 0.00227 0.00000
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10 8PZ 0.00000 -0.05689 0.00000 0.00000 0.00000
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11 9PX 0.00000 0.00000 0.12327 0.00000 0.00000
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12 9PY 0.11572 0.00000 0.00000 -0.00468 0.00000
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13 9PZ 0.00000 0.12122 0.00000 0.00000 0.00000
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14 10PX 0.00000 0.00000 0.06312 0.00000 0.00000
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15 10PY 0.06393 0.00000 0.00000 -0.00435 0.00000
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16 10PZ 0.00000 0.06652 0.00000 0.00000 0.00000
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17 11PX 0.00000 0.00000 0.25825 0.00000 0.00000
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18 11PY 0.22709 0.00000 0.00000 -0.00022 0.00000
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19 11PZ 0.00000 0.25243 0.00000 0.00000 0.00000
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20 12PX 0.00000 0.00000 0.24014 0.00000 0.00000
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21 12PY 0.14672 0.00000 0.00000 -0.00584 0.00000
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22 12PZ 0.00000 0.18281 0.00000 0.00000 0.00000
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23 13PX 0.00000 0.00000 0.04064 0.00000 0.00000
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24 13PY -0.00937 0.00000 0.00000 0.02541 0.00000
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25 13PZ 0.00000 0.02156 0.00000 0.00000 0.00000
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26 14D 0 0.00000 -0.01961 0.00000 0.00000 0.00000
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27 14D+1 0.00000 0.00000 -0.02215 0.00000 0.00000
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28 14D-1 -0.00911 0.00000 0.00000 0.05865 0.00000
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29 14D+2 0.00000 -0.02287 0.00000 0.00000 0.00000
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30 14D-2 0.00000 0.00000 0.00000 0.00000 0.09476
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31 15D 0 0.00000 -0.04261 0.00000 0.00000 0.00000
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32 15D+1 0.00000 0.00000 -0.03885 0.00000 0.00000
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33 15D-1 -0.04203 0.00000 0.00000 0.07955 0.00000
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34 15D+2 0.00000 -0.01130 0.00000 0.00000 0.00000
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35 15D-2 0.00000 0.00000 0.00000 0.00000 0.10248
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36 16D 0 0.00000 -0.01286 0.00000 0.00000 0.00000
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37 16D+1 0.00000 0.00000 -0.01314 0.00000 0.00000
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38 16D-1 -0.01719 0.00000 0.00000 0.02679 0.00000
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39 16D+2 0.00000 0.00144 0.00000 0.00000 0.00000
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40 16D-2 0.00000 0.00000 0.00000 0.00000 0.03165
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41 17D 0 0.00000 -0.00640 0.00000 0.00000 0.00000
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42 17D+1 0.00000 0.00000 -0.00610 0.00000 0.00000
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43 17D-1 -0.00779 0.00000 0.00000 0.01376 0.00000
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44 17D+2 0.00000 -0.00066 0.00000 0.00000 0.00000
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45 17D-2 0.00000 0.00000 0.00000 0.00000 0.01600
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46 18F 0 0.00000 0.00174 0.00000 0.00000 0.00000
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47 18F+1 0.00000 0.00000 -0.00240 0.00000 0.00000
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48 18F-1 -0.00008 0.00000 0.00000 -0.01941 0.00000
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49 18F+2 0.00000 0.00456 0.00000 0.00000 0.00000
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50 18F-2 0.00000 0.00000 0.00000 0.00000 -0.01936
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51 18F+3 0.00000 0.00000 -0.00844 0.00000 0.00000
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52 18F-3 -0.00155 0.00000 0.00000 -0.00383 0.00000
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53 19F 0 0.00000 0.00202 0.00000 0.00000 0.00000
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54 19F+1 0.00000 0.00000 0.00076 0.00000 0.00000
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55 19F-1 -0.00058 0.00000 0.00000 -0.02152 0.00000
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56 19F+2 0.00000 -0.00148 0.00000 0.00000 0.00000
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57 19F-2 0.00000 0.00000 0.00000 0.00000 -0.02094
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58 19F+3 0.00000 0.00000 -0.01136 0.00000 0.00000
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59 19F-3 -0.00606 0.00000 0.00000 -0.00276 0.00000
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60 20F 0 0.00000 -0.00096 0.00000 0.00000 0.00000
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61 20F+1 0.00000 0.00000 0.00011 0.00000 0.00000
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62 20F-1 -0.00168 0.00000 0.00000 -0.01140 0.00000
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63 20F+2 0.00000 -0.00385 0.00000 0.00000 0.00000
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64 20F-2 0.00000 0.00000 0.00000 0.00000 -0.00802
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65 20F+3 0.00000 0.00000 -0.00648 0.00000 0.00000
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66 20F-3 -0.00448 0.00000 0.00000 -0.00307 0.00000
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67 21G 0 0.00000 0.00272 0.00000 0.00000 0.00000
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68 21G+1 0.00000 0.00000 0.00186 0.00000 0.00000
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69 21G-1 0.00247 0.00000 0.00000 0.00215 0.00000
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70 21G+2 0.00000 0.00340 0.00000 0.00000 0.00000
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71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00282
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72 21G+3 0.00000 0.00000 0.00499 0.00000 0.00000
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73 21G-3 0.00346 0.00000 0.00000 -0.00273 0.00000
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74 21G+4 0.00000 0.00213 0.00000 0.00000 0.00000
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75 21G-4 0.00000 0.00000 0.00000 0.00000 -0.00700
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76 22G 0 0.00000 0.00196 0.00000 0.00000 0.00000
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77 22G+1 0.00000 0.00000 0.00058 0.00000 0.00000
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78 22G-1 0.00183 0.00000 0.00000 0.00202 0.00000
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79 22G+2 0.00000 0.00317 0.00000 0.00000 0.00000
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80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00114
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81 22G+3 0.00000 0.00000 0.00319 0.00000 0.00000
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82 22G-3 0.00183 0.00000 0.00000 -0.00062 0.00000
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83 22G+4 0.00000 0.00086 0.00000 0.00000 0.00000
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84 22G-4 0.00000 0.00000 0.00000 0.00000 -0.00305
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85 23H 0 0.00000 -0.00142 0.00000 0.00000 0.00000
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86 23H+1 0.00000 0.00000 -0.00047 0.00000 0.00000
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87 23H-1 -0.00115 0.00000 0.00000 0.00142 0.00000
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88 23H+2 0.00000 -0.00165 0.00000 0.00000 0.00000
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89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00064
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90 23H+3 0.00000 0.00000 -0.00108 0.00000 0.00000
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91 23H-3 -0.00087 0.00000 0.00000 0.00180 0.00000
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|
92 23H+4 0.00000 -0.00021 0.00000 0.00000 0.00000
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93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00276
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94 23H+5 0.00000 0.00000 0.00107 0.00000 0.00000
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95 23H-5 0.00063 0.00000 0.00000 0.00020 0.00000
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|
96 2 O 1S 0.03223 -0.01236 0.00000 -0.00173 0.00000
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|
97 2S -0.05783 0.02216 0.00000 0.00331 0.00000
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|
98 3S -0.00380 0.00127 0.00000 0.00047 0.00000
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|
99 4S -0.10107 0.04168 0.00000 0.00552 0.00000
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|
100 5S -0.16515 0.05075 0.00000 0.02649 0.00000
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|
101 6S -0.12230 0.02028 0.00000 0.01457 0.00000
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|
102 7PX 0.00000 0.00000 0.06811 0.00000 0.08951
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|
103 7PY -0.05602 0.06010 0.00000 0.07046 0.00000
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|
104 7PZ 0.05879 0.04132 0.00000 0.06559 0.00000
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|
105 8PX 0.00000 0.00000 0.11676 0.00000 0.15366
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106 8PY -0.09631 0.10273 0.00000 0.12200 0.00000
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|
107 8PZ 0.10091 0.07119 0.00000 0.11298 0.00000
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|
108 9PX 0.00000 0.00000 0.17559 0.00000 0.23203
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|
109 9PY -0.13938 0.15474 0.00000 0.17603 0.00000
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|
110 9PZ 0.14796 0.10513 0.00000 0.16940 0.00000
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|
111 10PX 0.00000 0.00000 0.16338 0.00000 0.20885
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|
112 10PY -0.11715 0.14626 0.00000 0.16994 0.00000
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|
113 10PZ 0.13148 0.09205 0.00000 0.16039 0.00000
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|
114 11PX 0.00000 0.00000 0.05638 0.00000 0.10999
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115 11PY -0.03826 0.05040 0.00000 0.07101 0.00000
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|
116 11PZ 0.04460 0.02996 0.00000 0.07426 0.00000
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|
117 12D 0 0.00003 0.00065 0.00000 0.00059 0.00000
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|
118 12D+1 0.00000 0.00000 0.00045 0.00000 0.00039
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|
119 12D-1 -0.00089 -0.00012 0.00000 -0.00002 0.00000
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|
120 12D+2 -0.00047 0.00061 0.00000 0.00054 0.00000
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|
121 12D-2 0.00000 0.00000 -0.00084 0.00000 -0.00064
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|
122 13D 0 0.00006 0.00271 0.00000 0.00248 0.00000
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|
123 13D+1 0.00000 0.00000 0.00189 0.00000 0.00210
|
|
124 13D-1 -0.00371 -0.00037 0.00000 -0.00043 0.00000
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|
125 13D+2 -0.00243 0.00265 0.00000 0.00203 0.00000
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|
126 13D-2 0.00000 0.00000 -0.00334 0.00000 -0.00337
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|
127 14D 0 0.00176 0.01063 0.00000 0.00989 0.00000
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|
128 14D+1 0.00000 0.00000 0.00759 0.00000 0.00681
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|
129 14D-1 -0.01251 -0.00147 0.00000 -0.00229 0.00000
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|
130 14D+2 -0.00634 0.01061 0.00000 0.00765 0.00000
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|
131 14D-2 0.00000 0.00000 -0.01400 0.00000 -0.01082
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|
132 15D 0 0.00272 0.00992 0.00000 0.01107 0.00000
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|
133 15D+1 0.00000 0.00000 0.00800 0.00000 0.00595
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|
134 15D-1 -0.01495 0.00126 0.00000 0.00157 0.00000
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|
135 15D+2 -0.00763 0.01121 0.00000 0.01029 0.00000
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|
136 15D-2 0.00000 0.00000 -0.01345 0.00000 -0.00836
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|
137 16F 0 -0.00015 -0.00003 0.00000 -0.00003 0.00000
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|
138 16F+1 0.00000 0.00000 -0.00010 0.00000 -0.00012
|
|
139 16F-1 -0.00001 -0.00016 0.00000 -0.00012 0.00000
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|
140 16F+2 -0.00007 0.00006 0.00000 0.00012 0.00000
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|
141 16F-2 0.00000 0.00000 -0.00009 0.00000 -0.00009
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|
142 16F+3 0.00000 0.00000 -0.00001 0.00000 0.00004
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|
143 16F-3 0.00001 0.00000 0.00000 0.00003 0.00000
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|
144 17F 0 -0.00116 0.00074 0.00000 0.00052 0.00000
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|
145 17F+1 0.00000 0.00000 -0.00005 0.00000 -0.00003
|
|
146 17F-1 -0.00096 -0.00204 0.00000 -0.00211 0.00000
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|
147 17F+2 -0.00173 0.00058 0.00000 0.00032 0.00000
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|
148 17F-2 0.00000 0.00000 -0.00183 0.00000 -0.00181
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|
149 17F+3 0.00000 0.00000 -0.00180 0.00000 -0.00150
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|
150 17F-3 0.00070 -0.00133 0.00000 -0.00091 0.00000
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|
151 18F 0 -0.00206 0.00083 0.00000 0.00174 0.00000
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|
152 18F+1 0.00000 0.00000 -0.00036 0.00000 -0.00052
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|
153 18F-1 -0.00271 -0.00269 0.00000 -0.00252 0.00000
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154 18F+2 -0.00369 0.00115 0.00000 0.00258 0.00000
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155 18F-2 0.00000 0.00000 -0.00296 0.00000 -0.00113
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156 18F+3 0.00000 0.00000 -0.00276 0.00000 -0.00018
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|
157 18F-3 0.00153 -0.00185 0.00000 -0.00214 0.00000
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|
158 19G 0 -0.00002 -0.00005 0.00000 -0.00005 0.00000
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159 19G+1 0.00000 0.00000 -0.00003 0.00000 -0.00001
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|
160 19G-1 0.00001 -0.00008 0.00000 -0.00004 0.00000
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161 19G+2 -0.00002 -0.00007 0.00000 -0.00010 0.00000
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|
162 19G-2 0.00000 0.00000 -0.00002 0.00000 -0.00005
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163 19G+3 0.00000 0.00000 -0.00009 0.00000 -0.00011
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164 19G-3 0.00000 -0.00004 0.00000 0.00006 0.00000
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165 19G+4 -0.00002 -0.00007 0.00000 0.00000 0.00000
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166 19G-4 0.00000 0.00000 0.00008 0.00000 0.00009
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167 20G 0 -0.00069 -0.00016 0.00000 -0.00010 0.00000
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168 20G+1 0.00000 0.00000 -0.00017 0.00000 -0.00016
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169 20G-1 0.00039 -0.00064 0.00000 -0.00091 0.00000
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170 20G+2 -0.00089 -0.00038 0.00000 -0.00020 0.00000
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171 20G-2 0.00000 0.00000 -0.00026 0.00000 -0.00014
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172 20G+3 0.00000 0.00000 -0.00084 0.00000 -0.00049
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173 20G-3 0.00114 -0.00035 0.00000 -0.00082 0.00000
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174 20G+4 0.00060 -0.00039 0.00000 -0.00068 0.00000
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175 20G-4 0.00000 0.00000 0.00064 0.00000 0.00030
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176 21H 0 -0.00002 -0.00009 0.00000 -0.00011 0.00000
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177 21H+1 0.00000 0.00000 -0.00003 0.00000 -0.00003
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178 21H-1 0.00015 -0.00001 0.00000 -0.00004 0.00000
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179 21H+2 0.00002 -0.00013 0.00000 -0.00015 0.00000
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180 21H-2 0.00000 0.00000 0.00003 0.00000 0.00003
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181 21H+3 0.00000 0.00000 -0.00008 0.00000 -0.00008
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182 21H-3 0.00015 0.00005 0.00000 -0.00001 0.00000
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183 21H+4 0.00018 -0.00006 0.00000 -0.00014 0.00000
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184 21H-4 0.00000 0.00000 0.00015 0.00000 0.00014
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185 21H+5 0.00000 0.00000 0.00010 0.00000 0.00009
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186 21H-5 -0.00010 0.00007 0.00000 0.00011 0.00000
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187 3 O 1S -0.03223 -0.01236 0.00000 0.00173 0.00000
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|
188 2S 0.05783 0.02216 0.00000 -0.00331 0.00000
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189 3S 0.00380 0.00127 0.00000 -0.00047 0.00000
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190 4S 0.10107 0.04168 0.00000 -0.00552 0.00000
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191 5S 0.16515 0.05075 0.00000 -0.02649 0.00000
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|
192 6S 0.12230 0.02028 0.00000 -0.01457 0.00000
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|
193 7PX 0.00000 0.00000 0.06811 0.00000 -0.08951
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194 7PY -0.05602 -0.06010 0.00000 0.07046 0.00000
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195 7PZ -0.05879 0.04132 0.00000 -0.06559 0.00000
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196 8PX 0.00000 0.00000 0.11676 0.00000 -0.15366
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197 8PY -0.09631 -0.10273 0.00000 0.12200 0.00000
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198 8PZ -0.10091 0.07119 0.00000 -0.11298 0.00000
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199 9PX 0.00000 0.00000 0.17559 0.00000 -0.23203
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|
200 9PY -0.13938 -0.15474 0.00000 0.17603 0.00000
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|
201 9PZ -0.14796 0.10513 0.00000 -0.16940 0.00000
|
|
202 10PX 0.00000 0.00000 0.16338 0.00000 -0.20885
|
|
203 10PY -0.11715 -0.14626 0.00000 0.16994 0.00000
|
|
204 10PZ -0.13148 0.09205 0.00000 -0.16039 0.00000
|
|
205 11PX 0.00000 0.00000 0.05638 0.00000 -0.10999
|
|
206 11PY -0.03826 -0.05040 0.00000 0.07101 0.00000
|
|
207 11PZ -0.04460 0.02996 0.00000 -0.07426 0.00000
|
|
208 12D 0 -0.00003 0.00065 0.00000 -0.00059 0.00000
|
|
209 12D+1 0.00000 0.00000 0.00045 0.00000 -0.00039
|
|
210 12D-1 -0.00089 0.00012 0.00000 -0.00002 0.00000
|
|
211 12D+2 0.00047 0.00061 0.00000 -0.00054 0.00000
|
|
212 12D-2 0.00000 0.00000 0.00084 0.00000 -0.00064
|
|
213 13D 0 -0.00006 0.00271 0.00000 -0.00248 0.00000
|
|
214 13D+1 0.00000 0.00000 0.00189 0.00000 -0.00210
|
|
215 13D-1 -0.00371 0.00037 0.00000 -0.00043 0.00000
|
|
216 13D+2 0.00243 0.00265 0.00000 -0.00203 0.00000
|
|
217 13D-2 0.00000 0.00000 0.00334 0.00000 -0.00337
|
|
218 14D 0 -0.00176 0.01063 0.00000 -0.00989 0.00000
|
|
219 14D+1 0.00000 0.00000 0.00759 0.00000 -0.00681
|
|
220 14D-1 -0.01251 0.00147 0.00000 -0.00229 0.00000
|
|
221 14D+2 0.00634 0.01061 0.00000 -0.00765 0.00000
|
|
222 14D-2 0.00000 0.00000 0.01400 0.00000 -0.01082
|
|
223 15D 0 -0.00272 0.00992 0.00000 -0.01107 0.00000
|
|
224 15D+1 0.00000 0.00000 0.00800 0.00000 -0.00595
|
|
225 15D-1 -0.01495 -0.00126 0.00000 0.00157 0.00000
|
|
226 15D+2 0.00763 0.01121 0.00000 -0.01029 0.00000
|
|
227 15D-2 0.00000 0.00000 0.01345 0.00000 -0.00836
|
|
228 16F 0 0.00015 -0.00003 0.00000 0.00003 0.00000
|
|
229 16F+1 0.00000 0.00000 -0.00010 0.00000 0.00012
|
|
230 16F-1 -0.00001 0.00016 0.00000 -0.00012 0.00000
|
|
231 16F+2 0.00007 0.00006 0.00000 -0.00012 0.00000
|
|
232 16F-2 0.00000 0.00000 0.00009 0.00000 -0.00009
|
|
233 16F+3 0.00000 0.00000 -0.00001 0.00000 -0.00004
|
|
234 16F-3 0.00001 0.00000 0.00000 0.00003 0.00000
|
|
235 17F 0 0.00116 0.00074 0.00000 -0.00052 0.00000
|
|
236 17F+1 0.00000 0.00000 -0.00005 0.00000 0.00003
|
|
237 17F-1 -0.00096 0.00204 0.00000 -0.00211 0.00000
|
|
238 17F+2 0.00173 0.00058 0.00000 -0.00032 0.00000
|
|
239 17F-2 0.00000 0.00000 0.00183 0.00000 -0.00181
|
|
240 17F+3 0.00000 0.00000 -0.00180 0.00000 0.00150
|
|
241 17F-3 0.00070 0.00133 0.00000 -0.00091 0.00000
|
|
242 18F 0 0.00206 0.00083 0.00000 -0.00174 0.00000
|
|
243 18F+1 0.00000 0.00000 -0.00036 0.00000 0.00052
|
|
244 18F-1 -0.00271 0.00269 0.00000 -0.00252 0.00000
|
|
245 18F+2 0.00369 0.00115 0.00000 -0.00258 0.00000
|
|
246 18F-2 0.00000 0.00000 0.00296 0.00000 -0.00113
|
|
247 18F+3 0.00000 0.00000 -0.00276 0.00000 0.00018
|
|
248 18F-3 0.00153 0.00185 0.00000 -0.00214 0.00000
|
|
249 19G 0 0.00002 -0.00005 0.00000 0.00005 0.00000
|
|
250 19G+1 0.00000 0.00000 -0.00003 0.00000 0.00001
|
|
251 19G-1 0.00001 0.00008 0.00000 -0.00004 0.00000
|
|
252 19G+2 0.00002 -0.00007 0.00000 0.00010 0.00000
|
|
253 19G-2 0.00000 0.00000 0.00002 0.00000 -0.00005
|
|
254 19G+3 0.00000 0.00000 -0.00009 0.00000 0.00011
|
|
255 19G-3 0.00000 0.00004 0.00000 0.00006 0.00000
|
|
256 19G+4 0.00002 -0.00007 0.00000 0.00000 0.00000
|
|
257 19G-4 0.00000 0.00000 -0.00008 0.00000 0.00009
|
|
258 20G 0 0.00069 -0.00016 0.00000 0.00010 0.00000
|
|
259 20G+1 0.00000 0.00000 -0.00017 0.00000 0.00016
|
|
260 20G-1 0.00039 0.00064 0.00000 -0.00091 0.00000
|
|
261 20G+2 0.00089 -0.00038 0.00000 0.00020 0.00000
|
|
262 20G-2 0.00000 0.00000 0.00026 0.00000 -0.00014
|
|
263 20G+3 0.00000 0.00000 -0.00084 0.00000 0.00049
|
|
264 20G-3 0.00114 0.00035 0.00000 -0.00082 0.00000
|
|
265 20G+4 -0.00060 -0.00039 0.00000 0.00068 0.00000
|
|
266 20G-4 0.00000 0.00000 -0.00064 0.00000 0.00030
|
|
267 21H 0 0.00002 -0.00009 0.00000 0.00011 0.00000
|
|
268 21H+1 0.00000 0.00000 -0.00003 0.00000 0.00003
|
|
269 21H-1 0.00015 0.00001 0.00000 -0.00004 0.00000
|
|
270 21H+2 -0.00002 -0.00013 0.00000 0.00015 0.00000
|
|
271 21H-2 0.00000 0.00000 -0.00003 0.00000 0.00003
|
|
272 21H+3 0.00000 0.00000 -0.00008 0.00000 0.00008
|
|
273 21H-3 0.00015 -0.00005 0.00000 -0.00001 0.00000
|
|
274 21H+4 -0.00018 -0.00006 0.00000 0.00014 0.00000
|
|
275 21H-4 0.00000 0.00000 -0.00015 0.00000 0.00014
|
|
276 21H+5 0.00000 0.00000 0.00010 0.00000 -0.00009
|
|
277 21H-5 -0.00010 -0.00007 0.00000 0.00011 0.00000
|
|
16 17 18 19 20
|
|
(A1)--O (B1)--V (A1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- -0.49804 0.00646 0.14334 0.15292 0.18469
|
|
1 1 S 1S 0.02362 0.00000 0.00796 0.00000 -0.02618
|
|
2 2S -0.03255 0.00000 -0.01022 0.00000 0.03689
|
|
3 3S 0.11529 0.00000 0.03950 0.00000 -0.12376
|
|
4 4S -0.03940 0.00000 0.00373 0.00000 0.15844
|
|
5 5S 0.12400 0.00000 -0.61238 0.00000 -1.38720
|
|
6 6S 0.28106 0.00000 2.32693 0.00000 2.53103
|
|
7 7S 0.37216 0.00000 4.70810 0.00000 5.38045
|
|
8 8PX 0.00000 -0.06407 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.02202 0.00000
|
|
10 8PZ -0.04687 0.00000 0.02340 0.00000 0.02189
|
|
11 9PX 0.00000 0.13752 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 -0.03744 0.00000
|
|
13 9PZ 0.10052 0.00000 -0.04180 0.00000 -0.04336
|
|
14 10PX 0.00000 0.08034 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.04171 0.00000
|
|
16 10PZ 0.06232 0.00000 0.02513 0.00000 -0.00115
|
|
17 11PX 0.00000 0.29833 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 -0.32011 0.00000
|
|
19 11PZ 0.21246 0.00000 -0.31286 0.00000 -0.01429
|
|
20 12PX 0.00000 0.38631 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 -2.93055 0.00000
|
|
22 12PZ 0.15380 0.00000 -1.81212 0.00000 -3.40678
|
|
23 13PX 0.00000 0.55140 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 -2.17087 0.00000
|
|
25 13PZ 0.04270 0.00000 -1.54109 0.00000 0.80300
|
|
26 14D 0 0.05165 0.00000 -0.25339 0.00000 -0.20149
|
|
27 14D+1 0.00000 0.07946 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 1.35199 0.00000
|
|
29 14D+2 0.03784 0.00000 -0.88536 0.00000 -1.48964
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.06828 0.00000 -0.08609 0.00000 0.04304
|
|
32 15D+1 0.00000 0.05781 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.17440 0.00000
|
|
34 15D+2 0.09349 0.00000 -0.17544 0.00000 -0.35111
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.02076 0.00000 -0.01204 0.00000 -0.00816
|
|
37 16D+1 0.00000 0.02101 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 -0.04988 0.00000
|
|
39 16D+2 0.03333 0.00000 0.05859 0.00000 0.05648
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.01112 0.00000 -0.00778 0.00000 0.00528
|
|
42 17D+1 0.00000 0.00977 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 -0.00992 0.00000
|
|
44 17D+2 0.01663 0.00000 0.01132 0.00000 -0.01577
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00357 0.00000 0.18255 0.00000 0.31966
|
|
47 18F+1 0.00000 0.00020 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 -0.20917 0.00000
|
|
49 18F+2 0.00959 0.00000 0.31257 0.00000 0.53157
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.01011 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.21247 0.00000
|
|
53 19F 0 -0.01165 0.00000 0.03644 0.00000 0.11087
|
|
54 19F+1 0.00000 -0.00531 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 -0.03565 0.00000
|
|
56 19F+2 -0.00795 0.00000 0.04515 0.00000 0.22768
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.02214 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.01260 0.00000
|
|
60 20F 0 -0.00447 0.00000 0.00511 0.00000 -0.00855
|
|
61 20F+1 0.00000 -0.00076 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 -0.00253 0.00000
|
|
63 20F+2 -0.00421 0.00000 0.00810 0.00000 -0.02224
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00426 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00646 0.00000
|
|
67 21G 0 -0.00403 0.00000 -0.00564 0.00000 -0.10150
|
|
68 21G+1 0.00000 -0.00315 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00995 0.00000
|
|
70 21G+2 -0.00537 0.00000 -0.00835 0.00000 -0.12157
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 -0.00746 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 -0.04405 0.00000
|
|
74 21G+4 -0.00402 0.00000 0.02467 0.00000 0.05276
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 -0.00056 0.00000 -0.00172 0.00000 0.00050
|
|
77 22G+1 0.00000 -0.00049 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 -0.00404 0.00000
|
|
79 22G+2 -0.00136 0.00000 -0.00121 0.00000 -0.00065
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 -0.00230 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 -0.00134 0.00000
|
|
83 22G+4 -0.00214 0.00000 0.00213 0.00000 0.00310
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00150 0.00000 -0.00212 0.00000 0.00631
|
|
86 23H+1 0.00000 0.00046 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 0.00178 0.00000
|
|
88 23H+2 0.00203 0.00000 -0.00240 0.00000 0.00305
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00119 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00444 0.00000
|
|
92 23H+4 0.00156 0.00000 -0.00084 0.00000 -0.01691
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 -0.00108 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
96 2 O 1S 0.00199 0.00000 0.02354 -0.01979 0.00126
|
|
97 2S -0.00332 0.00000 -0.04574 0.03937 -0.01181
|
|
98 3S 0.00007 0.00000 -0.01709 0.01831 -0.04158
|
|
99 4S -0.00423 0.00000 -0.00136 -0.01838 0.21540
|
|
100 5S 0.00333 0.00000 -0.17630 0.23447 -0.80158
|
|
101 6S -0.06843 0.00000 -3.62171 3.61916 -3.54484
|
|
102 7PX 0.00000 -0.06304 0.00000 0.00000 0.00000
|
|
103 7PY 0.01539 0.00000 0.02302 0.00824 -0.01560
|
|
104 7PZ -0.07788 0.00000 0.01205 0.02572 0.00775
|
|
105 8PX 0.00000 -0.10651 0.00000 0.00000 0.00000
|
|
106 8PY 0.02736 0.00000 0.04915 0.00125 -0.04166
|
|
107 8PZ -0.13516 0.00000 0.01125 0.04862 0.01917
|
|
108 9PX 0.00000 -0.16980 0.00000 0.00000 0.00000
|
|
109 9PY 0.03454 0.00000 -0.01096 0.10170 -0.01130
|
|
110 9PZ -0.19570 0.00000 0.08556 0.03792 0.00338
|
|
111 10PX 0.00000 -0.14118 0.00000 0.00000 0.00000
|
|
112 10PY 0.05733 0.00000 0.98320 -0.99269 1.18995
|
|
113 10PZ -0.19541 0.00000 -0.57577 0.49127 -0.53979
|
|
114 11PX 0.00000 -0.30285 0.00000 0.00000 0.00000
|
|
115 11PY 0.02274 0.00000 0.91940 -0.53633 0.71015
|
|
116 11PZ -0.10689 0.00000 -0.17954 0.51139 -0.59376
|
|
117 12D 0 -0.00005 0.00000 -0.00025 -0.00028 0.00114
|
|
118 12D+1 0.00000 0.00034 0.00000 0.00000 0.00000
|
|
119 12D-1 0.00056 0.00000 0.00176 -0.00105 0.00075
|
|
120 12D+2 0.00029 0.00000 0.00094 -0.00160 0.00151
|
|
121 12D-2 0.00000 -0.00045 0.00000 0.00000 0.00000
|
|
122 13D 0 -0.00108 0.00000 -0.00090 0.00021 -0.00645
|
|
123 13D+1 0.00000 0.00009 0.00000 0.00000 0.00000
|
|
124 13D-1 0.00254 0.00000 -0.00775 0.00531 -0.00354
|
|
125 13D+2 0.00072 0.00000 -0.00326 0.00687 -0.00903
|
|
126 13D-2 0.00000 0.00082 0.00000 0.00000 0.00000
|
|
127 14D 0 -0.00110 0.00000 -0.00418 -0.00435 0.02602
|
|
128 14D+1 0.00000 0.00523 0.00000 0.00000 0.00000
|
|
129 14D-1 0.00743 0.00000 0.02768 -0.01949 0.04383
|
|
130 14D+2 0.00345 0.00000 0.01432 -0.02586 0.05522
|
|
131 14D-2 0.00000 -0.00690 0.00000 0.00000 0.00000
|
|
132 15D 0 -0.00051 0.00000 0.04045 -0.09079 0.11659
|
|
133 15D+1 0.00000 -0.00147 0.00000 0.00000 0.00000
|
|
134 15D-1 0.01418 0.00000 0.25518 -0.18187 0.23090
|
|
135 15D+2 0.00990 0.00000 0.23955 -0.21543 0.25072
|
|
136 15D-2 0.00000 0.00508 0.00000 0.00000 0.00000
|
|
137 16F 0 0.00016 0.00000 0.00031 0.00041 -0.00018
|
|
138 16F+1 0.00000 0.00005 0.00000 0.00000 0.00000
|
|
139 16F-1 0.00008 0.00000 -0.00014 0.00036 -0.00089
|
|
140 16F+2 0.00000 0.00000 0.00006 0.00018 -0.00159
|
|
141 16F-2 0.00000 0.00005 0.00000 0.00000 0.00000
|
|
142 16F+3 0.00000 -0.00006 0.00000 0.00000 0.00000
|
|
143 16F-3 -0.00001 0.00000 -0.00020 -0.00034 0.00106
|
|
144 17F 0 0.00066 0.00000 -0.00229 -0.00173 0.00124
|
|
145 17F+1 0.00000 0.00053 0.00000 0.00000 0.00000
|
|
146 17F-1 0.00093 0.00000 0.00053 -0.00180 0.00525
|
|
147 17F+2 0.00108 0.00000 -0.00094 -0.00005 0.00820
|
|
148 17F-2 0.00000 -0.00040 0.00000 0.00000 0.00000
|
|
149 17F+3 0.00000 -0.00016 0.00000 0.00000 0.00000
|
|
150 17F-3 -0.00043 0.00000 0.00129 0.00083 -0.00506
|
|
151 18F 0 0.00301 0.00000 0.03076 -0.01831 0.03194
|
|
152 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
153 18F-1 -0.00013 0.00000 0.01198 0.00847 -0.03151
|
|
154 18F+2 0.00302 0.00000 0.04806 -0.03672 0.02165
|
|
155 18F-2 0.00000 -0.00110 0.00000 0.00000 0.00000
|
|
156 18F+3 0.00000 -0.00144 0.00000 0.00000 0.00000
|
|
157 18F-3 -0.00257 0.00000 -0.03590 0.03141 -0.02642
|
|
158 19G 0 0.00002 0.00000 -0.00043 0.00016 0.00025
|
|
159 19G+1 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
160 19G-1 0.00007 0.00000 0.00039 -0.00059 0.00029
|
|
161 19G+2 0.00002 0.00000 -0.00045 0.00017 0.00011
|
|
162 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
163 19G+3 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
164 19G-3 0.00006 0.00000 0.00085 -0.00087 0.00013
|
|
165 19G+4 0.00005 0.00000 0.00058 -0.00059 0.00000
|
|
166 19G-4 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
167 20G 0 0.00042 0.00000 0.00324 -0.00146 -0.00055
|
|
168 20G+1 0.00000 -0.00021 0.00000 0.00000 0.00000
|
|
169 20G-1 -0.00070 0.00000 -0.00272 0.00462 -0.00352
|
|
170 20G+2 0.00057 0.00000 0.00367 -0.00139 0.00007
|
|
171 20G-2 0.00000 -0.00010 0.00000 0.00000 0.00000
|
|
172 20G+3 0.00000 -0.00026 0.00000 0.00000 0.00000
|
|
173 20G-3 -0.00118 0.00000 -0.00643 0.00649 -0.00330
|
|
174 20G+4 -0.00067 0.00000 -0.00423 0.00449 -0.00188
|
|
175 20G-4 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
176 21H 0 0.00000 0.00000 0.00004 0.00012 0.00002
|
|
177 21H+1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
178 21H-1 -0.00013 0.00000 -0.00029 0.00044 0.00035
|
|
179 21H+2 -0.00001 0.00000 -0.00002 0.00033 0.00018
|
|
180 21H-2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
181 21H+3 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
182 21H-3 -0.00017 0.00000 -0.00035 0.00019 -0.00006
|
|
183 21H+4 -0.00018 0.00000 -0.00045 0.00043 -0.00013
|
|
184 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
185 21H+5 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
186 21H-5 0.00007 0.00000 0.00026 -0.00026 0.00012
|
|
187 3 O 1S 0.00199 0.00000 0.02354 0.01979 0.00126
|
|
188 2S -0.00332 0.00000 -0.04574 -0.03937 -0.01181
|
|
189 3S 0.00007 0.00000 -0.01709 -0.01831 -0.04158
|
|
190 4S -0.00423 0.00000 -0.00136 0.01838 0.21540
|
|
191 5S 0.00333 0.00000 -0.17630 -0.23447 -0.80158
|
|
192 6S -0.06843 0.00000 -3.62171 -3.61916 -3.54484
|
|
193 7PX 0.00000 -0.06304 0.00000 0.00000 0.00000
|
|
194 7PY -0.01539 0.00000 -0.02302 0.00824 0.01560
|
|
195 7PZ -0.07788 0.00000 0.01205 -0.02572 0.00775
|
|
196 8PX 0.00000 -0.10651 0.00000 0.00000 0.00000
|
|
197 8PY -0.02736 0.00000 -0.04915 0.00125 0.04166
|
|
198 8PZ -0.13516 0.00000 0.01125 -0.04862 0.01917
|
|
199 9PX 0.00000 -0.16980 0.00000 0.00000 0.00000
|
|
200 9PY -0.03454 0.00000 0.01096 0.10170 0.01130
|
|
201 9PZ -0.19570 0.00000 0.08556 -0.03792 0.00338
|
|
202 10PX 0.00000 -0.14118 0.00000 0.00000 0.00000
|
|
203 10PY -0.05733 0.00000 -0.98320 -0.99269 -1.18995
|
|
204 10PZ -0.19541 0.00000 -0.57577 -0.49127 -0.53979
|
|
205 11PX 0.00000 -0.30285 0.00000 0.00000 0.00000
|
|
206 11PY -0.02274 0.00000 -0.91940 -0.53633 -0.71015
|
|
207 11PZ -0.10689 0.00000 -0.17954 -0.51139 -0.59376
|
|
208 12D 0 -0.00005 0.00000 -0.00025 0.00028 0.00114
|
|
209 12D+1 0.00000 0.00034 0.00000 0.00000 0.00000
|
|
210 12D-1 -0.00056 0.00000 -0.00176 -0.00105 -0.00075
|
|
211 12D+2 0.00029 0.00000 0.00094 0.00160 0.00151
|
|
212 12D-2 0.00000 0.00045 0.00000 0.00000 0.00000
|
|
213 13D 0 -0.00108 0.00000 -0.00090 -0.00021 -0.00645
|
|
214 13D+1 0.00000 0.00009 0.00000 0.00000 0.00000
|
|
215 13D-1 -0.00254 0.00000 0.00775 0.00531 0.00354
|
|
216 13D+2 0.00072 0.00000 -0.00326 -0.00687 -0.00903
|
|
217 13D-2 0.00000 -0.00082 0.00000 0.00000 0.00000
|
|
218 14D 0 -0.00110 0.00000 -0.00418 0.00435 0.02602
|
|
219 14D+1 0.00000 0.00523 0.00000 0.00000 0.00000
|
|
220 14D-1 -0.00743 0.00000 -0.02768 -0.01949 -0.04383
|
|
221 14D+2 0.00345 0.00000 0.01432 0.02586 0.05522
|
|
222 14D-2 0.00000 0.00690 0.00000 0.00000 0.00000
|
|
223 15D 0 -0.00051 0.00000 0.04045 0.09079 0.11659
|
|
224 15D+1 0.00000 -0.00147 0.00000 0.00000 0.00000
|
|
225 15D-1 -0.01418 0.00000 -0.25518 -0.18187 -0.23090
|
|
226 15D+2 0.00990 0.00000 0.23955 0.21543 0.25072
|
|
227 15D-2 0.00000 -0.00508 0.00000 0.00000 0.00000
|
|
228 16F 0 0.00016 0.00000 0.00031 -0.00041 -0.00018
|
|
229 16F+1 0.00000 0.00005 0.00000 0.00000 0.00000
|
|
230 16F-1 -0.00008 0.00000 0.00014 0.00036 0.00089
|
|
231 16F+2 0.00000 0.00000 0.00006 -0.00018 -0.00159
|
|
232 16F-2 0.00000 -0.00005 0.00000 0.00000 0.00000
|
|
233 16F+3 0.00000 -0.00006 0.00000 0.00000 0.00000
|
|
234 16F-3 0.00001 0.00000 0.00020 -0.00034 -0.00106
|
|
235 17F 0 0.00066 0.00000 -0.00229 0.00173 0.00124
|
|
236 17F+1 0.00000 0.00053 0.00000 0.00000 0.00000
|
|
237 17F-1 -0.00093 0.00000 -0.00053 -0.00180 -0.00525
|
|
238 17F+2 0.00108 0.00000 -0.00094 0.00005 0.00820
|
|
239 17F-2 0.00000 0.00040 0.00000 0.00000 0.00000
|
|
240 17F+3 0.00000 -0.00016 0.00000 0.00000 0.00000
|
|
241 17F-3 0.00043 0.00000 -0.00129 0.00083 0.00506
|
|
242 18F 0 0.00301 0.00000 0.03076 0.01831 0.03194
|
|
243 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
244 18F-1 0.00013 0.00000 -0.01198 0.00847 0.03151
|
|
245 18F+2 0.00302 0.00000 0.04806 0.03672 0.02165
|
|
246 18F-2 0.00000 0.00110 0.00000 0.00000 0.00000
|
|
247 18F+3 0.00000 -0.00144 0.00000 0.00000 0.00000
|
|
248 18F-3 0.00257 0.00000 0.03590 0.03141 0.02642
|
|
249 19G 0 0.00002 0.00000 -0.00043 -0.00016 0.00025
|
|
250 19G+1 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
251 19G-1 -0.00007 0.00000 -0.00039 -0.00059 -0.00029
|
|
252 19G+2 0.00002 0.00000 -0.00045 -0.00017 0.00011
|
|
253 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 19G+3 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
255 19G-3 -0.00006 0.00000 -0.00085 -0.00087 -0.00013
|
|
256 19G+4 0.00005 0.00000 0.00058 0.00059 0.00000
|
|
257 19G-4 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
258 20G 0 0.00042 0.00000 0.00324 0.00146 -0.00055
|
|
259 20G+1 0.00000 -0.00021 0.00000 0.00000 0.00000
|
|
260 20G-1 0.00070 0.00000 0.00272 0.00462 0.00352
|
|
261 20G+2 0.00057 0.00000 0.00367 0.00139 0.00007
|
|
262 20G-2 0.00000 0.00010 0.00000 0.00000 0.00000
|
|
263 20G+3 0.00000 -0.00026 0.00000 0.00000 0.00000
|
|
264 20G-3 0.00118 0.00000 0.00643 0.00649 0.00330
|
|
265 20G+4 -0.00067 0.00000 -0.00423 -0.00449 -0.00188
|
|
266 20G-4 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
267 21H 0 0.00000 0.00000 0.00004 -0.00012 0.00002
|
|
268 21H+1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
269 21H-1 0.00013 0.00000 0.00029 0.00044 -0.00035
|
|
270 21H+2 -0.00001 0.00000 -0.00002 -0.00033 0.00018
|
|
271 21H-2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
272 21H+3 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
273 21H-3 0.00017 0.00000 0.00035 0.00019 0.00006
|
|
274 21H+4 -0.00018 0.00000 -0.00045 -0.00043 -0.00013
|
|
275 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 21H+5 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
277 21H-5 -0.00007 0.00000 -0.00026 -0.00026 -0.00012
|
|
21 22 23 24 25
|
|
(B1)--V (A1)--V (B2)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 0.21172 0.28915 0.30122 0.34254 0.36421
|
|
1 1 S 1S 0.00000 -0.01062 0.00000 0.02304 0.00000
|
|
2 2S 0.00000 0.01883 0.00000 -0.03388 0.00000
|
|
3 3S 0.00000 -0.04377 0.00000 0.10543 0.00000
|
|
4 4S 0.00000 0.09200 0.00000 -0.11282 0.00000
|
|
5 5S 0.00000 -1.10735 0.00000 -0.29423 0.00000
|
|
6 6S 0.00000 3.58773 0.00000 4.23761 0.00000
|
|
7 7S 0.00000 3.90955 0.00000 0.03841 0.00000
|
|
8 8PX 0.04439 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.02031 0.00000 -0.04886
|
|
10 8PZ 0.00000 -0.03489 0.00000 0.01809 0.00000
|
|
11 9PX -0.11153 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 -0.06524 0.00000 0.10174
|
|
13 9PZ 0.00000 0.09578 0.00000 -0.02481 0.00000
|
|
14 10PX -0.11680 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 -0.17721 0.00000 0.01104
|
|
16 10PZ 0.00000 0.15899 0.00000 0.07637 0.00000
|
|
17 11PX 0.01392 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.33043 0.00000 0.60664
|
|
19 11PZ 0.00000 -0.24378 0.00000 -0.55439 0.00000
|
|
20 12PX -1.56287 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 5.75736 0.00000 1.86097
|
|
22 12PZ 0.00000 -1.05145 0.00000 -1.67873 0.00000
|
|
23 13PX 1.68862 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.84399 0.00000 -1.19924
|
|
25 13PZ 0.00000 -0.96562 0.00000 0.03374 0.00000
|
|
26 14D 0 0.00000 -0.29180 0.00000 0.88066 0.00000
|
|
27 14D+1 0.17959 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 -2.59154 0.00000 1.15825
|
|
29 14D+2 0.00000 -1.67805 0.00000 0.44710 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 -0.15294 0.00000 0.04470 0.00000
|
|
32 15D+1 0.12079 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 -0.68293 0.00000 -0.11951
|
|
34 15D+2 0.00000 -0.50060 0.00000 -0.30230 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.05007 0.00000 0.00855 0.00000
|
|
37 16D+1 -0.01978 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.01467 0.00000 0.05803
|
|
39 16D+2 0.00000 -0.02274 0.00000 0.01161 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 -0.00173 0.00000 0.00828 0.00000
|
|
42 17D+1 0.00847 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 -0.03279 0.00000 0.01829
|
|
44 17D+2 0.00000 -0.03016 0.00000 -0.00007 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.19244 0.00000 -0.33281 0.00000
|
|
47 18F+1 -0.01153 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.09563 0.00000 -0.59806
|
|
49 18F+2 0.00000 0.26656 0.00000 -0.26813 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.10898 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 -0.37903 0.00000 -0.00995
|
|
53 19F 0 0.00000 0.09985 0.00000 0.09640 0.00000
|
|
54 19F+1 -0.00963 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.06253 0.00000 -0.11358
|
|
56 19F+2 0.00000 0.14537 0.00000 0.18829 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.12995 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 -0.15757 0.00000 -0.12915
|
|
60 20F 0 0.00000 0.00490 0.00000 -0.00486 0.00000
|
|
61 20F+1 0.00169 0.00000 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 -0.00473 0.00000 0.01154
|
|
63 20F+2 0.00000 0.01238 0.00000 -0.00407 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 -0.02109 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 -0.00370 0.00000 0.01288
|
|
67 21G 0 0.00000 0.01581 0.00000 -0.01565 0.00000
|
|
68 21G+1 -0.02102 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.06412 0.00000 0.11353
|
|
70 21G+2 0.00000 0.03562 0.00000 -0.06607 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 -0.09425 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.10509 0.00000 -0.03450
|
|
74 21G+4 0.00000 0.05998 0.00000 -0.07337 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 -0.00558 0.00000 -0.01482 0.00000
|
|
77 22G+1 -0.00009 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00780 0.00000 -0.00201
|
|
79 22G+2 0.00000 -0.00513 0.00000 -0.01229 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 -0.00230 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.01225 0.00000 0.01473
|
|
83 22G+4 0.00000 0.00862 0.00000 0.01519 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 -0.00979 0.00000 0.01070 0.00000
|
|
86 23H+1 0.00449 0.00000 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 -0.01194 0.00000 0.00326
|
|
88 23H+2 0.00000 -0.01311 0.00000 0.01515 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.01110 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 -0.01040 0.00000 0.01489
|
|
92 23H+4 0.00000 -0.01050 0.00000 0.00324 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 -0.01451 0.00000 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00612 0.00000 0.00616
|
|
96 2 O 1S 0.00000 -0.00627 -0.00256 0.01060 0.01659
|
|
97 2S 0.00000 0.00579 -0.00722 -0.02238 -0.03353
|
|
98 3S 0.00000 -0.02527 -0.05096 -0.01420 -0.01460
|
|
99 4S 0.00000 0.15220 0.25006 0.01289 -0.00875
|
|
100 5S 0.00000 -0.13547 -0.52677 0.34744 0.02656
|
|
101 6S 0.00000 -3.78525 -5.58549 -1.59508 -0.30264
|
|
102 7PX 0.00451 0.00000 0.00000 0.00000 0.00000
|
|
103 7PY 0.00000 -0.03885 -0.02026 -0.00427 0.01487
|
|
104 7PZ 0.00000 0.01447 0.03597 -0.01367 -0.00906
|
|
105 8PX 0.00707 0.00000 0.00000 0.00000 0.00000
|
|
106 8PY 0.00000 -0.06658 -0.03849 -0.01474 0.01766
|
|
107 8PZ 0.00000 0.03471 0.06976 -0.02460 -0.00363
|
|
108 9PX -0.00656 0.00000 0.00000 0.00000 0.00000
|
|
109 9PY 0.00000 -0.15198 -0.11319 -0.07242 0.04497
|
|
110 9PZ 0.00000 0.05770 0.11012 -0.01569 -0.00735
|
|
111 10PX 0.29374 0.00000 0.00000 0.00000 0.00000
|
|
112 10PY 0.00000 0.91022 1.60259 0.64773 -0.03476
|
|
113 10PZ 0.00000 -0.69973 -0.78377 -0.12938 -0.52184
|
|
114 11PX -0.08308 0.00000 0.00000 0.00000 0.00000
|
|
115 11PY 0.00000 0.80744 1.79890 1.54033 0.61157
|
|
116 11PZ 0.00000 -0.84489 -0.95326 -0.03619 -1.10093
|
|
117 12D 0 0.00000 0.00038 -0.00028 -0.00083 0.00085
|
|
118 12D+1 0.00053 0.00000 0.00000 0.00000 0.00000
|
|
119 12D-1 0.00000 0.00084 0.00050 0.00071 -0.00075
|
|
120 12D+2 0.00000 0.00100 0.00022 -0.00156 -0.00115
|
|
121 12D-2 -0.00088 0.00000 0.00000 0.00000 0.00000
|
|
122 13D 0 0.00000 0.00429 -0.00312 -0.00001 0.00117
|
|
123 13D+1 -0.00464 0.00000 0.00000 0.00000 0.00000
|
|
124 13D-1 0.00000 -0.00730 -0.00559 -0.00639 -0.00339
|
|
125 13D+2 0.00000 -0.00543 -0.00619 0.00005 0.00466
|
|
126 13D-2 0.00863 0.00000 0.00000 0.00000 0.00000
|
|
127 14D 0 0.00000 0.00735 -0.00196 -0.01735 0.01692
|
|
128 14D+1 0.00830 0.00000 0.00000 0.00000 0.00000
|
|
129 14D-1 0.00000 0.02437 0.02761 0.01095 -0.01671
|
|
130 14D+2 0.00000 0.02322 0.02045 -0.03431 -0.01756
|
|
131 14D-2 -0.01395 0.00000 0.00000 0.00000 0.00000
|
|
132 15D 0 0.00000 -0.04826 0.08142 0.28821 -0.26737
|
|
133 15D+1 0.09569 0.00000 0.00000 0.00000 0.00000
|
|
134 15D-1 0.00000 0.44370 0.50498 0.20211 0.43888
|
|
135 15D+2 0.00000 0.24618 0.43533 0.53068 0.03968
|
|
136 15D-2 -0.15417 0.00000 0.00000 0.00000 0.00000
|
|
137 16F 0 0.00000 -0.00027 -0.00075 0.00008 0.00052
|
|
138 16F+1 0.00010 0.00000 0.00000 0.00000 0.00000
|
|
139 16F-1 0.00000 0.00050 0.00012 -0.00122 0.00226
|
|
140 16F+2 0.00000 0.00024 -0.00079 0.00091 0.00067
|
|
141 16F-2 -0.00077 0.00000 0.00000 0.00000 0.00000
|
|
142 16F+3 -0.00069 0.00000 0.00000 0.00000 0.00000
|
|
143 16F-3 0.00000 -0.00028 0.00088 -0.00253 -0.00023
|
|
144 17F 0 0.00000 0.00100 0.00121 -0.00233 -0.00264
|
|
145 17F+1 -0.00059 0.00000 0.00000 0.00000 0.00000
|
|
146 17F-1 0.00000 -0.00491 -0.00003 0.00783 -0.01383
|
|
147 17F+2 0.00000 -0.00314 0.00166 -0.00666 -0.00522
|
|
148 17F-2 0.00554 0.00000 0.00000 0.00000 0.00000
|
|
149 17F+3 0.00540 0.00000 0.00000 0.00000 0.00000
|
|
150 17F-3 0.00000 0.00199 -0.00253 0.01502 0.00085
|
|
151 18F 0 0.00000 0.02779 0.04475 0.05313 0.03142
|
|
152 18F+1 0.00511 0.00000 0.00000 0.00000 0.00000
|
|
153 18F-1 0.00000 0.05825 0.01176 -0.05424 0.10233
|
|
154 18F+2 0.00000 0.07465 0.07529 0.07120 0.06654
|
|
155 18F-2 -0.05195 0.00000 0.00000 0.00000 0.00000
|
|
156 18F+3 -0.05114 0.00000 0.00000 0.00000 0.00000
|
|
157 18F-3 0.00000 -0.03463 -0.05137 -0.10494 -0.00138
|
|
158 19G 0 0.00000 -0.00087 -0.00056 -0.00019 -0.00118
|
|
159 19G+1 0.00033 0.00000 0.00000 0.00000 0.00000
|
|
160 19G-1 0.00000 -0.00012 0.00122 0.00169 0.00016
|
|
161 19G+2 0.00000 -0.00120 -0.00044 0.00064 -0.00155
|
|
162 19G-2 0.00037 0.00000 0.00000 0.00000 0.00000
|
|
163 19G+3 0.00105 0.00000 0.00000 0.00000 0.00000
|
|
164 19G-3 0.00000 0.00096 0.00148 0.00108 0.00080
|
|
165 19G+4 0.00000 0.00031 0.00099 0.00147 0.00003
|
|
166 19G-4 -0.00075 0.00000 0.00000 0.00000 0.00000
|
|
167 20G 0 0.00000 0.00645 0.00437 0.00115 0.00765
|
|
168 20G+1 -0.00202 0.00000 0.00000 0.00000 0.00000
|
|
169 20G-1 0.00000 -0.00019 -0.00907 -0.01133 -0.00091
|
|
170 20G+2 0.00000 0.00883 0.00360 -0.00359 0.01035
|
|
171 20G-2 -0.00252 0.00000 0.00000 0.00000 0.00000
|
|
172 20G+3 -0.00724 0.00000 0.00000 0.00000 0.00000
|
|
173 20G-3 0.00000 -0.00725 -0.01155 -0.00761 -0.00587
|
|
174 20G+4 0.00000 -0.00213 -0.00780 -0.00925 -0.00012
|
|
175 20G-4 0.00533 0.00000 0.00000 0.00000 0.00000
|
|
176 21H 0 0.00000 0.00033 -0.00028 -0.00064 0.00008
|
|
177 21H+1 -0.00009 0.00000 0.00000 0.00000 0.00000
|
|
178 21H-1 0.00000 -0.00064 -0.00069 -0.00024 -0.00030
|
|
179 21H+2 0.00000 0.00024 -0.00055 -0.00099 0.00027
|
|
180 21H-2 0.00011 0.00000 0.00000 0.00000 0.00000
|
|
181 21H+3 -0.00021 0.00000 0.00000 0.00000 0.00000
|
|
182 21H-3 0.00000 -0.00056 -0.00038 0.00034 -0.00073
|
|
183 21H+4 0.00000 -0.00022 -0.00075 -0.00063 -0.00043
|
|
184 21H-4 0.00045 0.00000 0.00000 0.00000 0.00000
|
|
185 21H+5 0.00034 0.00000 0.00000 0.00000 0.00000
|
|
186 21H-5 0.00000 -0.00004 0.00042 0.00074 0.00006
|
|
187 3 O 1S 0.00000 -0.00627 0.00256 0.01060 -0.01659
|
|
188 2S 0.00000 0.00579 0.00722 -0.02238 0.03353
|
|
189 3S 0.00000 -0.02527 0.05096 -0.01420 0.01460
|
|
190 4S 0.00000 0.15220 -0.25006 0.01289 0.00875
|
|
191 5S 0.00000 -0.13547 0.52677 0.34744 -0.02656
|
|
192 6S 0.00000 -3.78525 5.58549 -1.59508 0.30264
|
|
193 7PX 0.00451 0.00000 0.00000 0.00000 0.00000
|
|
194 7PY 0.00000 0.03885 -0.02026 0.00427 0.01487
|
|
195 7PZ 0.00000 0.01447 -0.03597 -0.01367 0.00906
|
|
196 8PX 0.00707 0.00000 0.00000 0.00000 0.00000
|
|
197 8PY 0.00000 0.06658 -0.03849 0.01474 0.01766
|
|
198 8PZ 0.00000 0.03471 -0.06976 -0.02460 0.00363
|
|
199 9PX -0.00656 0.00000 0.00000 0.00000 0.00000
|
|
200 9PY 0.00000 0.15198 -0.11319 0.07242 0.04497
|
|
201 9PZ 0.00000 0.05770 -0.11012 -0.01569 0.00735
|
|
202 10PX 0.29374 0.00000 0.00000 0.00000 0.00000
|
|
203 10PY 0.00000 -0.91022 1.60259 -0.64773 -0.03476
|
|
204 10PZ 0.00000 -0.69973 0.78377 -0.12938 0.52184
|
|
205 11PX -0.08308 0.00000 0.00000 0.00000 0.00000
|
|
206 11PY 0.00000 -0.80744 1.79890 -1.54033 0.61157
|
|
207 11PZ 0.00000 -0.84489 0.95326 -0.03619 1.10093
|
|
208 12D 0 0.00000 0.00038 0.00028 -0.00083 -0.00085
|
|
209 12D+1 0.00053 0.00000 0.00000 0.00000 0.00000
|
|
210 12D-1 0.00000 -0.00084 0.00050 -0.00071 -0.00075
|
|
211 12D+2 0.00000 0.00100 -0.00022 -0.00156 0.00115
|
|
212 12D-2 0.00088 0.00000 0.00000 0.00000 0.00000
|
|
213 13D 0 0.00000 0.00429 0.00312 -0.00001 -0.00117
|
|
214 13D+1 -0.00464 0.00000 0.00000 0.00000 0.00000
|
|
215 13D-1 0.00000 0.00730 -0.00559 0.00639 -0.00339
|
|
216 13D+2 0.00000 -0.00543 0.00619 0.00005 -0.00466
|
|
217 13D-2 -0.00863 0.00000 0.00000 0.00000 0.00000
|
|
218 14D 0 0.00000 0.00735 0.00196 -0.01735 -0.01692
|
|
219 14D+1 0.00830 0.00000 0.00000 0.00000 0.00000
|
|
220 14D-1 0.00000 -0.02437 0.02761 -0.01095 -0.01671
|
|
221 14D+2 0.00000 0.02322 -0.02045 -0.03431 0.01756
|
|
222 14D-2 0.01395 0.00000 0.00000 0.00000 0.00000
|
|
223 15D 0 0.00000 -0.04826 -0.08142 0.28821 0.26737
|
|
224 15D+1 0.09569 0.00000 0.00000 0.00000 0.00000
|
|
225 15D-1 0.00000 -0.44370 0.50498 -0.20211 0.43888
|
|
226 15D+2 0.00000 0.24618 -0.43533 0.53068 -0.03968
|
|
227 15D-2 0.15417 0.00000 0.00000 0.00000 0.00000
|
|
228 16F 0 0.00000 -0.00027 0.00075 0.00008 -0.00052
|
|
229 16F+1 0.00010 0.00000 0.00000 0.00000 0.00000
|
|
230 16F-1 0.00000 -0.00050 0.00012 0.00122 0.00226
|
|
231 16F+2 0.00000 0.00024 0.00079 0.00091 -0.00067
|
|
232 16F-2 0.00077 0.00000 0.00000 0.00000 0.00000
|
|
233 16F+3 -0.00069 0.00000 0.00000 0.00000 0.00000
|
|
234 16F-3 0.00000 0.00028 0.00088 0.00253 -0.00023
|
|
235 17F 0 0.00000 0.00100 -0.00121 -0.00233 0.00264
|
|
236 17F+1 -0.00059 0.00000 0.00000 0.00000 0.00000
|
|
237 17F-1 0.00000 0.00491 -0.00003 -0.00783 -0.01383
|
|
238 17F+2 0.00000 -0.00314 -0.00166 -0.00666 0.00522
|
|
239 17F-2 -0.00554 0.00000 0.00000 0.00000 0.00000
|
|
240 17F+3 0.00540 0.00000 0.00000 0.00000 0.00000
|
|
241 17F-3 0.00000 -0.00199 -0.00253 -0.01502 0.00085
|
|
242 18F 0 0.00000 0.02779 -0.04475 0.05313 -0.03142
|
|
243 18F+1 0.00511 0.00000 0.00000 0.00000 0.00000
|
|
244 18F-1 0.00000 -0.05825 0.01176 0.05424 0.10233
|
|
245 18F+2 0.00000 0.07465 -0.07529 0.07120 -0.06654
|
|
246 18F-2 0.05195 0.00000 0.00000 0.00000 0.00000
|
|
247 18F+3 -0.05114 0.00000 0.00000 0.00000 0.00000
|
|
248 18F-3 0.00000 0.03463 -0.05137 0.10494 -0.00138
|
|
249 19G 0 0.00000 -0.00087 0.00056 -0.00019 0.00118
|
|
250 19G+1 0.00033 0.00000 0.00000 0.00000 0.00000
|
|
251 19G-1 0.00000 0.00012 0.00122 -0.00169 0.00016
|
|
252 19G+2 0.00000 -0.00120 0.00044 0.00064 0.00155
|
|
253 19G-2 -0.00037 0.00000 0.00000 0.00000 0.00000
|
|
254 19G+3 0.00105 0.00000 0.00000 0.00000 0.00000
|
|
255 19G-3 0.00000 -0.00096 0.00148 -0.00108 0.00080
|
|
256 19G+4 0.00000 0.00031 -0.00099 0.00147 -0.00003
|
|
257 19G-4 0.00075 0.00000 0.00000 0.00000 0.00000
|
|
258 20G 0 0.00000 0.00645 -0.00437 0.00115 -0.00765
|
|
259 20G+1 -0.00202 0.00000 0.00000 0.00000 0.00000
|
|
260 20G-1 0.00000 0.00019 -0.00907 0.01133 -0.00091
|
|
261 20G+2 0.00000 0.00883 -0.00360 -0.00359 -0.01035
|
|
262 20G-2 0.00252 0.00000 0.00000 0.00000 0.00000
|
|
263 20G+3 -0.00724 0.00000 0.00000 0.00000 0.00000
|
|
264 20G-3 0.00000 0.00725 -0.01155 0.00761 -0.00587
|
|
265 20G+4 0.00000 -0.00213 0.00780 -0.00925 0.00012
|
|
266 20G-4 -0.00533 0.00000 0.00000 0.00000 0.00000
|
|
267 21H 0 0.00000 0.00033 0.00028 -0.00064 -0.00008
|
|
268 21H+1 -0.00009 0.00000 0.00000 0.00000 0.00000
|
|
269 21H-1 0.00000 0.00064 -0.00069 0.00024 -0.00030
|
|
270 21H+2 0.00000 0.00024 0.00055 -0.00099 -0.00027
|
|
271 21H-2 -0.00011 0.00000 0.00000 0.00000 0.00000
|
|
272 21H+3 -0.00021 0.00000 0.00000 0.00000 0.00000
|
|
273 21H-3 0.00000 0.00056 -0.00038 -0.00034 -0.00073
|
|
274 21H+4 0.00000 -0.00022 0.00075 -0.00063 0.00043
|
|
275 21H-4 -0.00045 0.00000 0.00000 0.00000 0.00000
|
|
276 21H+5 0.00034 0.00000 0.00000 0.00000 0.00000
|
|
277 21H-5 0.00000 0.00004 0.00042 -0.00074 0.00006
|
|
26 27 28 29 30
|
|
(A2)--V (B1)--V (A1)--V (B1)--V (B2)--V
|
|
Eigenvalues -- 0.38771 0.40585 0.41799 0.46576 0.48447
|
|
1 1 S 1S 0.00000 0.00000 0.02352 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.03128 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.12143 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.03327 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -0.06716 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 1.97913 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 -1.58722 0.00000 0.00000
|
|
8 8PX 0.00000 -0.01584 0.00000 0.00114 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.02566
|
|
10 8PZ 0.00000 0.00000 0.02893 0.00000 0.00000
|
|
11 9PX 0.00000 0.02740 0.00000 -0.01409 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 -0.05666
|
|
13 9PZ 0.00000 0.00000 -0.06408 0.00000 0.00000
|
|
14 10PX 0.00000 -0.00259 0.00000 -0.05037 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 -0.02703
|
|
16 10PZ 0.00000 0.00000 -0.03939 0.00000 0.00000
|
|
17 11PX 0.00000 0.15587 0.00000 0.02946 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 -0.24247
|
|
19 11PZ 0.00000 0.00000 -0.28611 0.00000 0.00000
|
|
20 12PX 0.00000 -0.24411 0.00000 0.85301 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 -0.97768
|
|
22 12PZ 0.00000 0.00000 0.31036 0.00000 0.00000
|
|
23 13PX 0.00000 -0.78580 0.00000 1.58841 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 1.87892
|
|
25 13PZ 0.00000 0.00000 1.78207 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 -0.68937 0.00000 0.00000
|
|
27 14D+1 0.00000 -0.36101 0.00000 -1.33824 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.40365
|
|
29 14D+2 0.00000 0.00000 0.05037 0.00000 0.00000
|
|
30 14D-2 -1.04202 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 -0.10482 0.00000 0.00000
|
|
32 15D+1 0.00000 -0.03155 0.00000 -0.13675 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.10698
|
|
34 15D+2 0.00000 0.00000 -0.11988 0.00000 0.00000
|
|
35 15D-2 -0.12447 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00800 0.00000 0.00000
|
|
37 16D+1 0.00000 -0.07277 0.00000 -0.08724 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 -0.03612
|
|
39 16D+2 0.00000 0.00000 0.04480 0.00000 0.00000
|
|
40 16D-2 0.00557 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 -0.00495 0.00000 0.00000
|
|
42 17D+1 0.00000 -0.01592 0.00000 -0.02788 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 -0.00539
|
|
44 17D+2 0.00000 0.00000 0.00653 0.00000 0.00000
|
|
45 17D-2 -0.00890 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 -0.01574 0.00000 0.00000
|
|
47 18F+1 0.00000 -0.02142 0.00000 0.04478 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 -0.48853
|
|
49 18F+2 0.00000 0.00000 -0.29136 0.00000 0.00000
|
|
50 18F-2 0.47105 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.25917 0.00000 -0.36081 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 -0.20454
|
|
53 19F 0 0.00000 0.00000 0.04487 0.00000 0.00000
|
|
54 19F+1 0.00000 0.01660 0.00000 0.01791 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.02545
|
|
56 19F+2 0.00000 0.00000 0.06561 0.00000 0.00000
|
|
57 19F-2 0.03473 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 -0.07511 0.00000 -0.12178 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.04337
|
|
60 20F 0 0.00000 0.00000 -0.00029 0.00000 0.00000
|
|
61 20F+1 0.00000 -0.00358 0.00000 0.00001 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 -0.02340
|
|
63 20F+2 0.00000 0.00000 -0.01246 0.00000 0.00000
|
|
64 20F-2 0.01294 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.03130 0.00000 0.01516 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 -0.00891
|
|
67 21G 0 0.00000 0.00000 0.05223 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00144 0.00000 0.03451 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.04717
|
|
70 21G+2 0.00000 0.00000 0.09265 0.00000 0.00000
|
|
71 21G-2 -0.05025 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 -0.00559 0.00000 0.15691 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00033
|
|
74 21G+4 0.00000 0.00000 0.01699 0.00000 0.00000
|
|
75 21G-4 0.10402 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 -0.00190 0.00000 0.00000
|
|
77 22G+1 0.00000 -0.00029 0.00000 -0.00097 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 -0.00627
|
|
79 22G+2 0.00000 0.00000 -0.00354 0.00000 0.00000
|
|
80 22G-2 0.00319 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00065 0.00000 -0.00498 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 -0.00506
|
|
83 22G+4 0.00000 0.00000 0.00861 0.00000 0.00000
|
|
84 22G-4 -0.00408 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 -0.00996 0.00000 0.00000
|
|
86 23H+1 0.00000 -0.00137 0.00000 -0.00556 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00287
|
|
88 23H+2 0.00000 0.00000 -0.01354 0.00000 0.00000
|
|
89 23H-2 -0.00256 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 -0.00485 0.00000 -0.01597 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00391
|
|
92 23H+4 0.00000 0.00000 -0.00363 0.00000 0.00000
|
|
93 23H-4 -0.01773 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00102 0.00000 0.01567 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00077
|
|
96 2 O 1S 0.00000 0.00000 0.00932 0.00000 -0.00397
|
|
97 2S 0.00000 0.00000 -0.02007 0.00000 0.01257
|
|
98 3S 0.00000 0.00000 -0.01364 0.00000 0.02143
|
|
99 4S 0.00000 0.00000 0.02611 0.00000 -0.06921
|
|
100 5S 0.00000 0.00000 -0.08375 0.00000 0.18349
|
|
101 6S 0.00000 0.00000 0.56059 0.00000 0.19358
|
|
102 7PX -0.03272 -0.04573 0.00000 0.00643 0.00000
|
|
103 7PY 0.00000 0.00000 0.03975 0.00000 0.00745
|
|
104 7PZ 0.00000 0.00000 0.02184 0.00000 0.03468
|
|
105 8PX -0.09448 -0.11720 0.00000 0.03735 0.00000
|
|
106 8PY 0.00000 0.00000 0.07135 0.00000 0.03979
|
|
107 8PZ 0.00000 0.00000 0.07774 0.00000 0.08972
|
|
108 9PX -0.01264 -0.02172 0.00000 -0.02624 0.00000
|
|
109 9PY 0.00000 0.00000 0.09298 0.00000 -0.02721
|
|
110 9PZ 0.00000 0.00000 -0.02416 0.00000 0.01083
|
|
111 10PX -0.06557 -0.47610 0.00000 -0.16008 0.00000
|
|
112 10PY 0.00000 0.00000 0.12858 0.00000 -0.06035
|
|
113 10PZ 0.00000 0.00000 0.17884 0.00000 0.34601
|
|
114 11PX 1.46747 1.04990 0.00000 -1.56142 0.00000
|
|
115 11PY 0.00000 0.00000 -0.23160 0.00000 -1.55938
|
|
116 11PZ 0.00000 0.00000 -1.50834 0.00000 -1.05929
|
|
117 12D 0 0.00000 0.00000 0.00104 0.00000 0.00297
|
|
118 12D+1 -0.00159 -0.00103 0.00000 0.00093 0.00000
|
|
119 12D-1 0.00000 0.00000 -0.00216 0.00000 -0.00039
|
|
120 12D+2 0.00000 0.00000 0.00050 0.00000 0.00157
|
|
121 12D-2 0.00228 0.00229 0.00000 -0.00133 0.00000
|
|
122 13D 0 0.00000 0.00000 -0.00512 0.00000 -0.01194
|
|
123 13D+1 0.00490 0.00082 0.00000 -0.00453 0.00000
|
|
124 13D-1 0.00000 0.00000 0.00458 0.00000 0.00273
|
|
125 13D+2 0.00000 0.00000 -0.00594 0.00000 -0.00170
|
|
126 13D-2 -0.00479 -0.01400 0.00000 -0.00366 0.00000
|
|
127 14D 0 0.00000 0.00000 0.01766 0.00000 0.05032
|
|
128 14D+1 -0.02587 -0.01963 0.00000 0.01353 0.00000
|
|
129 14D-1 0.00000 0.00000 -0.02941 0.00000 -0.01036
|
|
130 14D+2 0.00000 0.00000 0.01339 0.00000 0.02575
|
|
131 14D-2 0.03951 0.03716 0.00000 -0.02206 0.00000
|
|
132 15D 0 0.00000 0.00000 -0.22247 0.00000 -0.27277
|
|
133 15D+1 0.20842 0.03987 0.00000 -0.24338 0.00000
|
|
134 15D-1 0.00000 0.00000 0.28613 0.00000 0.00019
|
|
135 15D+2 0.00000 0.00000 -0.07722 0.00000 -0.20298
|
|
136 15D-2 -0.35536 -0.12837 0.00000 0.34613 0.00000
|
|
137 16F 0 0.00000 0.00000 0.00019 0.00000 -0.00051
|
|
138 16F+1 -0.00036 0.00085 0.00000 0.00001 0.00000
|
|
139 16F-1 0.00000 0.00000 0.00136 0.00000 0.00194
|
|
140 16F+2 0.00000 0.00000 0.00106 0.00000 0.00026
|
|
141 16F-2 -0.00161 -0.00109 0.00000 0.00111 0.00000
|
|
142 16F+3 -0.00171 -0.00063 0.00000 0.00191 0.00000
|
|
143 16F-3 0.00000 0.00000 0.00079 0.00000 0.00065
|
|
144 17F 0 0.00000 0.00000 -0.00141 0.00000 0.00215
|
|
145 17F+1 0.00177 -0.00429 0.00000 -0.00114 0.00000
|
|
146 17F-1 0.00000 0.00000 -0.00780 0.00000 -0.00953
|
|
147 17F+2 0.00000 0.00000 -0.00528 0.00000 -0.00054
|
|
148 17F-2 0.00931 0.00559 0.00000 -0.00658 0.00000
|
|
149 17F+3 0.00967 0.00172 0.00000 -0.01165 0.00000
|
|
150 17F-3 0.00000 0.00000 -0.00369 0.00000 -0.00372
|
|
151 18F 0 0.00000 0.00000 0.00844 0.00000 -0.01844
|
|
152 18F+1 -0.00083 0.00982 0.00000 -0.00377 0.00000
|
|
153 18F-1 0.00000 0.00000 0.07252 0.00000 0.03622
|
|
154 18F+2 0.00000 0.00000 0.04540 0.00000 -0.01491
|
|
155 18F-2 -0.05983 -0.00773 0.00000 0.07037 0.00000
|
|
156 18F+3 -0.06403 -0.00205 0.00000 0.08191 0.00000
|
|
157 18F-3 0.00000 0.00000 0.01506 0.00000 0.02881
|
|
158 19G 0 0.00000 0.00000 -0.00075 0.00000 -0.00011
|
|
159 19G+1 0.00002 -0.00009 0.00000 -0.00053 0.00000
|
|
160 19G-1 0.00000 0.00000 -0.00054 0.00000 -0.00022
|
|
161 19G+2 0.00000 0.00000 -0.00112 0.00000 -0.00002
|
|
162 19G-2 0.00040 -0.00009 0.00000 -0.00031 0.00000
|
|
163 19G+3 0.00103 -0.00015 0.00000 -0.00126 0.00000
|
|
164 19G-3 0.00000 0.00000 0.00023 0.00000 -0.00035
|
|
165 19G+4 0.00000 0.00000 -0.00051 0.00000 -0.00029
|
|
166 19G-4 -0.00080 0.00000 0.00000 0.00101 0.00000
|
|
167 20G 0 0.00000 0.00000 0.00555 0.00000 0.00006
|
|
168 20G+1 -0.00028 0.00043 0.00000 0.00304 0.00000
|
|
169 20G-1 0.00000 0.00000 0.00339 0.00000 0.00163
|
|
170 20G+2 0.00000 0.00000 0.00814 0.00000 -0.00054
|
|
171 20G-2 -0.00262 0.00134 0.00000 0.00285 0.00000
|
|
172 20G+3 -0.00659 0.00168 0.00000 0.00881 0.00000
|
|
173 20G-3 0.00000 0.00000 -0.00246 0.00000 0.00292
|
|
174 20G+4 0.00000 0.00000 0.00234 0.00000 0.00222
|
|
175 20G-4 0.00526 -0.00045 0.00000 -0.00668 0.00000
|
|
176 21H 0 0.00000 0.00000 0.00051 0.00000 0.00018
|
|
177 21H+1 -0.00003 0.00003 0.00000 0.00022 0.00000
|
|
178 21H-1 0.00000 0.00000 -0.00057 0.00000 0.00018
|
|
179 21H+2 0.00000 0.00000 0.00042 0.00000 0.00028
|
|
180 21H-2 -0.00011 0.00013 0.00000 -0.00017 0.00000
|
|
181 21H+3 -0.00041 0.00020 0.00000 0.00037 0.00000
|
|
182 21H-3 0.00000 0.00000 -0.00053 0.00000 0.00008
|
|
183 21H+4 0.00000 0.00000 -0.00008 0.00000 0.00029
|
|
184 21H-4 0.00059 -0.00006 0.00000 -0.00055 0.00000
|
|
185 21H+5 0.00038 0.00003 0.00000 -0.00031 0.00000
|
|
186 21H-5 0.00000 0.00000 -0.00013 0.00000 -0.00017
|
|
187 3 O 1S 0.00000 0.00000 0.00932 0.00000 0.00397
|
|
188 2S 0.00000 0.00000 -0.02007 0.00000 -0.01257
|
|
189 3S 0.00000 0.00000 -0.01364 0.00000 -0.02143
|
|
190 4S 0.00000 0.00000 0.02611 0.00000 0.06921
|
|
191 5S 0.00000 0.00000 -0.08375 0.00000 -0.18349
|
|
192 6S 0.00000 0.00000 0.56059 0.00000 -0.19358
|
|
193 7PX 0.03272 -0.04573 0.00000 0.00643 0.00000
|
|
194 7PY 0.00000 0.00000 -0.03975 0.00000 0.00745
|
|
195 7PZ 0.00000 0.00000 0.02184 0.00000 -0.03468
|
|
196 8PX 0.09448 -0.11720 0.00000 0.03735 0.00000
|
|
197 8PY 0.00000 0.00000 -0.07135 0.00000 0.03979
|
|
198 8PZ 0.00000 0.00000 0.07774 0.00000 -0.08972
|
|
199 9PX 0.01264 -0.02172 0.00000 -0.02624 0.00000
|
|
200 9PY 0.00000 0.00000 -0.09298 0.00000 -0.02721
|
|
201 9PZ 0.00000 0.00000 -0.02416 0.00000 -0.01083
|
|
202 10PX 0.06557 -0.47610 0.00000 -0.16008 0.00000
|
|
203 10PY 0.00000 0.00000 -0.12858 0.00000 -0.06035
|
|
204 10PZ 0.00000 0.00000 0.17884 0.00000 -0.34601
|
|
205 11PX -1.46747 1.04990 0.00000 -1.56142 0.00000
|
|
206 11PY 0.00000 0.00000 0.23160 0.00000 -1.55938
|
|
207 11PZ 0.00000 0.00000 -1.50834 0.00000 1.05929
|
|
208 12D 0 0.00000 0.00000 0.00104 0.00000 -0.00297
|
|
209 12D+1 0.00159 -0.00103 0.00000 0.00093 0.00000
|
|
210 12D-1 0.00000 0.00000 0.00216 0.00000 -0.00039
|
|
211 12D+2 0.00000 0.00000 0.00050 0.00000 -0.00157
|
|
212 12D-2 0.00228 -0.00229 0.00000 0.00133 0.00000
|
|
213 13D 0 0.00000 0.00000 -0.00512 0.00000 0.01194
|
|
214 13D+1 -0.00490 0.00082 0.00000 -0.00453 0.00000
|
|
215 13D-1 0.00000 0.00000 -0.00458 0.00000 0.00273
|
|
216 13D+2 0.00000 0.00000 -0.00594 0.00000 0.00170
|
|
217 13D-2 -0.00479 0.01400 0.00000 0.00366 0.00000
|
|
218 14D 0 0.00000 0.00000 0.01766 0.00000 -0.05032
|
|
219 14D+1 0.02587 -0.01963 0.00000 0.01353 0.00000
|
|
220 14D-1 0.00000 0.00000 0.02941 0.00000 -0.01036
|
|
221 14D+2 0.00000 0.00000 0.01339 0.00000 -0.02575
|
|
222 14D-2 0.03951 -0.03716 0.00000 0.02206 0.00000
|
|
223 15D 0 0.00000 0.00000 -0.22247 0.00000 0.27277
|
|
224 15D+1 -0.20842 0.03987 0.00000 -0.24338 0.00000
|
|
225 15D-1 0.00000 0.00000 -0.28613 0.00000 0.00019
|
|
226 15D+2 0.00000 0.00000 -0.07722 0.00000 0.20298
|
|
227 15D-2 -0.35536 0.12837 0.00000 -0.34613 0.00000
|
|
228 16F 0 0.00000 0.00000 0.00019 0.00000 0.00051
|
|
229 16F+1 0.00036 0.00085 0.00000 0.00001 0.00000
|
|
230 16F-1 0.00000 0.00000 -0.00136 0.00000 0.00194
|
|
231 16F+2 0.00000 0.00000 0.00106 0.00000 -0.00026
|
|
232 16F-2 -0.00161 0.00109 0.00000 -0.00111 0.00000
|
|
233 16F+3 0.00171 -0.00063 0.00000 0.00191 0.00000
|
|
234 16F-3 0.00000 0.00000 -0.00079 0.00000 0.00065
|
|
235 17F 0 0.00000 0.00000 -0.00141 0.00000 -0.00215
|
|
236 17F+1 -0.00177 -0.00429 0.00000 -0.00114 0.00000
|
|
237 17F-1 0.00000 0.00000 0.00780 0.00000 -0.00953
|
|
238 17F+2 0.00000 0.00000 -0.00528 0.00000 0.00054
|
|
239 17F-2 0.00931 -0.00559 0.00000 0.00658 0.00000
|
|
240 17F+3 -0.00967 0.00172 0.00000 -0.01165 0.00000
|
|
241 17F-3 0.00000 0.00000 0.00369 0.00000 -0.00372
|
|
242 18F 0 0.00000 0.00000 0.00844 0.00000 0.01844
|
|
243 18F+1 0.00083 0.00982 0.00000 -0.00377 0.00000
|
|
244 18F-1 0.00000 0.00000 -0.07252 0.00000 0.03622
|
|
245 18F+2 0.00000 0.00000 0.04540 0.00000 0.01491
|
|
246 18F-2 -0.05983 0.00773 0.00000 -0.07037 0.00000
|
|
247 18F+3 0.06403 -0.00205 0.00000 0.08191 0.00000
|
|
248 18F-3 0.00000 0.00000 -0.01506 0.00000 0.02881
|
|
249 19G 0 0.00000 0.00000 -0.00075 0.00000 0.00011
|
|
250 19G+1 -0.00002 -0.00009 0.00000 -0.00053 0.00000
|
|
251 19G-1 0.00000 0.00000 0.00054 0.00000 -0.00022
|
|
252 19G+2 0.00000 0.00000 -0.00112 0.00000 0.00002
|
|
253 19G-2 0.00040 0.00009 0.00000 0.00031 0.00000
|
|
254 19G+3 -0.00103 -0.00015 0.00000 -0.00126 0.00000
|
|
255 19G-3 0.00000 0.00000 -0.00023 0.00000 -0.00035
|
|
256 19G+4 0.00000 0.00000 -0.00051 0.00000 0.00029
|
|
257 19G-4 -0.00080 0.00000 0.00000 -0.00101 0.00000
|
|
258 20G 0 0.00000 0.00000 0.00555 0.00000 -0.00006
|
|
259 20G+1 0.00028 0.00043 0.00000 0.00304 0.00000
|
|
260 20G-1 0.00000 0.00000 -0.00339 0.00000 0.00163
|
|
261 20G+2 0.00000 0.00000 0.00814 0.00000 0.00054
|
|
262 20G-2 -0.00262 -0.00134 0.00000 -0.00285 0.00000
|
|
263 20G+3 0.00659 0.00168 0.00000 0.00881 0.00000
|
|
264 20G-3 0.00000 0.00000 0.00246 0.00000 0.00292
|
|
265 20G+4 0.00000 0.00000 0.00234 0.00000 -0.00222
|
|
266 20G-4 0.00526 0.00045 0.00000 0.00668 0.00000
|
|
267 21H 0 0.00000 0.00000 0.00051 0.00000 -0.00018
|
|
268 21H+1 0.00003 0.00003 0.00000 0.00022 0.00000
|
|
269 21H-1 0.00000 0.00000 0.00057 0.00000 0.00018
|
|
270 21H+2 0.00000 0.00000 0.00042 0.00000 -0.00028
|
|
271 21H-2 -0.00011 -0.00013 0.00000 0.00017 0.00000
|
|
272 21H+3 0.00041 0.00020 0.00000 0.00037 0.00000
|
|
273 21H-3 0.00000 0.00000 0.00053 0.00000 0.00008
|
|
274 21H+4 0.00000 0.00000 -0.00008 0.00000 -0.00029
|
|
275 21H-4 0.00059 0.00006 0.00000 0.00055 0.00000
|
|
276 21H+5 -0.00038 0.00003 0.00000 -0.00031 0.00000
|
|
277 21H-5 0.00000 0.00000 0.00013 0.00000 -0.00017
|
|
31 32 33 34 35
|
|
(A1)--V (A2)--V (A1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 0.50661 0.52289 0.69864 0.70130 0.76473
|
|
1 1 S 1S -0.00706 0.00000 0.01157 0.00000 -0.04088
|
|
2 2S 0.00659 0.00000 -0.01570 0.00000 0.04719
|
|
3 3S -0.05163 0.00000 0.07487 0.00000 -0.24859
|
|
4 4S -0.09098 0.00000 0.12228 0.00000 -0.25354
|
|
5 5S -0.21830 0.00000 0.05656 0.00000 3.29833
|
|
6 6S 2.45862 0.00000 -2.25611 0.00000 -10.81988
|
|
7 7S 0.83076 0.00000 -2.54660 0.00000 -10.76045
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00449 0.00000
|
|
10 8PZ -0.02418 0.00000 0.00054 0.00000 -0.02107
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00949 0.00000
|
|
13 9PZ 0.04930 0.00000 -0.01005 0.00000 0.01373
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.18647 0.00000
|
|
16 10PZ 0.06088 0.00000 -0.08353 0.00000 -0.15942
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 -0.87021 0.00000
|
|
19 11PZ -0.22180 0.00000 0.53249 0.00000 0.50425
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 -7.67360 0.00000
|
|
22 12PZ -0.24260 0.00000 1.31344 0.00000 6.86019
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 -1.76122 0.00000
|
|
25 13PZ 0.42092 0.00000 1.04022 0.00000 1.30332
|
|
26 14D 0 -1.11069 0.00000 -1.02166 0.00000 1.22995
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 2.59246 0.00000
|
|
29 14D+2 -0.03248 0.00000 -0.60081 0.00000 4.88661
|
|
30 14D-2 0.00000 1.78035 0.00000 0.00000 0.00000
|
|
31 15D 0 -0.19479 0.00000 -0.19149 0.00000 0.21320
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.75152 0.00000
|
|
34 15D+2 -0.39993 0.00000 0.21981 0.00000 1.01210
|
|
35 15D-2 0.00000 0.31591 0.00000 0.00000 0.00000
|
|
36 16D 0 -0.09438 0.00000 -0.03050 0.00000 -0.04054
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 -0.07658 0.00000
|
|
39 16D+2 0.03612 0.00000 -0.00338 0.00000 -0.15274
|
|
40 16D-2 0.00000 0.06897 0.00000 0.00000 0.00000
|
|
41 17D 0 -0.03175 0.00000 -0.03119 0.00000 0.00285
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00219 0.00000
|
|
44 17D+2 -0.00879 0.00000 -0.01301 0.00000 0.02638
|
|
45 17D-2 0.00000 0.04234 0.00000 0.00000 0.00000
|
|
46 18F 0 -0.03644 0.00000 -0.32740 0.00000 -0.81198
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 -0.40908 0.00000
|
|
49 18F+2 0.00661 0.00000 -0.34318 0.00000 -1.40642
|
|
50 18F-2 0.00000 -0.11450 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.96439 0.00000
|
|
53 19F 0 0.05736 0.00000 0.18815 0.00000 -0.32138
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.14222 0.00000
|
|
56 19F+2 -0.00628 0.00000 0.13111 0.00000 -0.44736
|
|
57 19F-2 0.00000 -0.25907 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00279 0.00000
|
|
60 20F 0 0.01514 0.00000 -0.08247 0.00000 0.02395
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 -0.05010 0.00000
|
|
63 20F+2 0.04857 0.00000 -0.08758 0.00000 0.01496
|
|
64 20F-2 0.00000 0.05445 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.07709 0.00000
|
|
67 21G 0 0.08401 0.00000 0.01715 0.00000 0.09695
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 -0.03024 0.00000
|
|
70 21G+2 0.10416 0.00000 0.05240 0.00000 0.08008
|
|
71 21G-2 0.00000 0.05393 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 -0.05430 0.00000
|
|
74 21G+4 -0.00297 0.00000 0.12212 0.00000 -0.19878
|
|
75 21G-4 0.00000 -0.15048 0.00000 0.00000 0.00000
|
|
76 22G 0 -0.01141 0.00000 0.00562 0.00000 0.00573
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 -0.01679 0.00000
|
|
79 22G+2 -0.01152 0.00000 0.00460 0.00000 0.00753
|
|
80 22G-2 0.00000 -0.00131 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 -0.01647 0.00000
|
|
83 22G+4 0.00896 0.00000 -0.00637 0.00000 -0.01299
|
|
84 22G-4 0.00000 0.00071 0.00000 0.00000 0.00000
|
|
85 23H 0 -0.01183 0.00000 -0.01500 0.00000 0.01336
|
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 -0.01178 0.00000
|
|
88 23H+2 -0.01223 0.00000 -0.02587 0.00000 0.02443
|
|
89 23H-2 0.00000 0.00720 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 -0.01223 0.00000
|
|
92 23H+4 0.00855 0.00000 -0.03332 0.00000 0.03768
|
|
93 23H-4 0.00000 0.03767 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 -0.00139 0.00000
|
|
96 2 O 1S -0.01790 0.00000 0.02916 0.03537 0.01669
|
|
97 2S 0.03206 0.00000 -0.06042 -0.06284 -0.01662
|
|
98 3S -0.00338 0.00000 -0.02714 0.01621 0.07099
|
|
99 4S 0.06852 0.00000 0.04758 -0.23742 -0.50979
|
|
100 5S 0.56758 0.00000 -1.32456 -0.49048 1.18579
|
|
101 6S -1.77304 0.00000 3.46804 8.54357 11.17313
|
|
102 7PX 0.00000 -0.03553 0.00000 0.00000 0.00000
|
|
103 7PY -0.04027 0.00000 0.00765 -0.00441 -0.03921
|
|
104 7PZ -0.01902 0.00000 -0.02792 -0.00215 0.02824
|
|
105 8PX 0.00000 -0.07674 0.00000 0.00000 0.00000
|
|
106 8PY -0.05685 0.00000 -0.04640 -0.06021 -0.06728
|
|
107 8PZ -0.04332 0.00000 -0.03209 0.02142 0.06519
|
|
108 9PX 0.00000 -0.01554 0.00000 0.00000 0.00000
|
|
109 9PY -0.21789 0.00000 0.32564 0.29101 -0.02144
|
|
110 9PZ 0.03504 0.00000 -0.17315 -0.17441 -0.04474
|
|
111 10PX 0.00000 -0.79932 0.00000 0.00000 0.00000
|
|
112 10PY 0.33512 0.00000 -1.16093 -2.70745 -3.74420
|
|
113 10PZ -0.65410 0.00000 0.02250 1.53684 2.65104
|
|
114 11PX 0.00000 -0.42516 0.00000 0.00000 0.00000
|
|
115 11PY 0.50256 0.00000 -0.86546 -1.07607 -1.24038
|
|
116 11PZ -0.68754 0.00000 -0.05414 1.06522 0.63283
|
|
117 12D 0 0.00011 0.00000 -0.00119 0.00042 -0.00020
|
|
118 12D+1 0.00000 -0.00087 0.00000 0.00000 0.00000
|
|
119 12D-1 0.00101 0.00000 -0.00224 -0.00383 -0.00575
|
|
120 12D+2 0.00020 0.00000 -0.00050 -0.00437 -0.00536
|
|
121 12D-2 0.00000 0.00084 0.00000 0.00000 0.00000
|
|
122 13D 0 0.00364 0.00000 0.01566 -0.00769 0.00041
|
|
123 13D+1 0.00000 0.01469 0.00000 0.00000 0.00000
|
|
124 13D-1 -0.01434 0.00000 0.00671 0.01937 0.03508
|
|
125 13D+2 0.00639 0.00000 0.00156 0.02659 0.03601
|
|
126 13D-2 0.00000 -0.01050 0.00000 0.00000 0.00000
|
|
127 14D 0 -0.00756 0.00000 -0.00486 0.00837 -0.01585
|
|
128 14D+1 0.00000 -0.01215 0.00000 0.00000 0.00000
|
|
129 14D-1 -0.00230 0.00000 0.02786 -0.03967 -0.15422
|
|
130 14D+2 -0.01578 0.00000 0.04755 -0.04947 -0.14325
|
|
131 14D-2 0.00000 0.01403 0.00000 0.00000 0.00000
|
|
132 15D 0 -0.08527 0.00000 -0.21933 -0.09485 -0.03099
|
|
133 15D+1 0.00000 -0.15213 0.00000 0.00000 0.00000
|
|
134 15D-1 0.33707 0.00000 -0.22269 -0.71811 -0.86396
|
|
135 15D+2 0.25317 0.00000 -0.49408 -0.47531 -0.50610
|
|
136 15D-2 0.00000 0.34796 0.00000 0.00000 0.00000
|
|
137 16F 0 0.00099 0.00000 -0.00302 0.00087 0.00075
|
|
138 16F+1 0.00000 -0.00047 0.00000 0.00000 0.00000
|
|
139 16F-1 0.00041 0.00000 0.00013 -0.00076 0.00069
|
|
140 16F+2 0.00141 0.00000 -0.00287 -0.00126 0.00266
|
|
141 16F-2 0.00000 0.00113 0.00000 0.00000 0.00000
|
|
142 16F+3 0.00000 0.00039 0.00000 0.00000 0.00000
|
|
143 16F-3 -0.00064 0.00000 0.00222 0.00082 -0.00167
|
|
144 17F 0 -0.00711 0.00000 0.01848 -0.00223 -0.00378
|
|
145 17F+1 0.00000 0.00388 0.00000 0.00000 0.00000
|
|
146 17F-1 -0.00453 0.00000 -0.00233 0.00569 -0.00200
|
|
147 17F+2 -0.01018 0.00000 0.01861 0.01111 -0.01105
|
|
148 17F-2 0.00000 -0.00875 0.00000 0.00000 0.00000
|
|
149 17F+3 0.00000 -0.00465 0.00000 0.00000 0.00000
|
|
150 17F-3 0.00303 0.00000 -0.01525 -0.00750 0.00664
|
|
151 18F 0 0.03672 0.00000 -0.09170 -0.05531 -0.07648
|
|
152 18F+1 0.00000 -0.01602 0.00000 0.00000 0.00000
|
|
153 18F-1 0.06202 0.00000 0.05635 -0.06430 -0.06839
|
|
154 18F+2 0.08086 0.00000 -0.08369 -0.14834 -0.13182
|
|
155 18F-2 0.00000 0.09497 0.00000 0.00000 0.00000
|
|
156 18F+3 0.00000 0.09229 0.00000 0.00000 0.00000
|
|
157 18F-3 -0.03303 0.00000 0.09661 0.08783 0.06861
|
|
158 19G 0 -0.00110 0.00000 0.00050 0.00139 0.00104
|
|
159 19G+1 0.00000 -0.00017 0.00000 0.00000 0.00000
|
|
160 19G-1 0.00026 0.00000 -0.00211 -0.00142 0.00019
|
|
161 19G+2 -0.00102 0.00000 -0.00012 0.00196 0.00175
|
|
162 19G-2 0.00000 -0.00056 0.00000 0.00000 0.00000
|
|
163 19G+3 0.00000 -0.00202 0.00000 0.00000 0.00000
|
|
164 19G-3 0.00118 0.00000 -0.00229 -0.00274 -0.00115
|
|
165 19G+4 0.00071 0.00000 -0.00239 -0.00101 -0.00004
|
|
166 19G-4 0.00000 0.00180 0.00000 0.00000 0.00000
|
|
167 20G 0 0.00684 0.00000 -0.00077 -0.01003 -0.01087
|
|
168 20G+1 0.00000 0.00187 0.00000 0.00000 0.00000
|
|
169 20G-1 -0.00077 0.00000 0.01259 0.00941 0.00173
|
|
170 20G+2 0.00736 0.00000 0.00364 -0.01330 -0.01643
|
|
171 20G-2 0.00000 0.00389 0.00000 0.00000 0.00000
|
|
172 20G+3 0.00000 0.01494 0.00000 0.00000 0.00000
|
|
173 20G-3 -0.00779 0.00000 0.01133 0.01817 0.01432
|
|
174 20G+4 -0.00419 0.00000 0.01325 0.00732 0.00381
|
|
175 20G-4 0.00000 -0.01338 0.00000 0.00000 0.00000
|
|
176 21H 0 0.00018 0.00000 0.00083 -0.00010 -0.00082
|
|
177 21H+1 0.00000 0.00018 0.00000 0.00000 0.00000
|
|
178 21H-1 -0.00066 0.00000 -0.00013 0.00131 0.00079
|
|
179 21H+2 -0.00006 0.00000 0.00105 0.00021 -0.00095
|
|
180 21H-2 0.00000 -0.00034 0.00000 0.00000 0.00000
|
|
181 21H+3 0.00000 0.00047 0.00000 0.00000 0.00000
|
|
182 21H-3 -0.00046 0.00000 -0.00023 0.00093 0.00136
|
|
183 21H+4 -0.00056 0.00000 0.00113 0.00080 0.00053
|
|
184 21H-4 0.00000 -0.00125 0.00000 0.00000 0.00000
|
|
185 21H+5 0.00000 -0.00089 0.00000 0.00000 0.00000
|
|
186 21H-5 0.00033 0.00000 -0.00114 -0.00025 0.00008
|
|
187 3 O 1S -0.01790 0.00000 0.02916 -0.03537 0.01669
|
|
188 2S 0.03206 0.00000 -0.06042 0.06284 -0.01662
|
|
189 3S -0.00338 0.00000 -0.02714 -0.01621 0.07099
|
|
190 4S 0.06852 0.00000 0.04758 0.23742 -0.50979
|
|
191 5S 0.56758 0.00000 -1.32456 0.49048 1.18579
|
|
192 6S -1.77304 0.00000 3.46804 -8.54357 11.17313
|
|
193 7PX 0.00000 0.03553 0.00000 0.00000 0.00000
|
|
194 7PY 0.04027 0.00000 -0.00765 -0.00441 0.03921
|
|
195 7PZ -0.01902 0.00000 -0.02792 0.00215 0.02824
|
|
196 8PX 0.00000 0.07674 0.00000 0.00000 0.00000
|
|
197 8PY 0.05685 0.00000 0.04640 -0.06021 0.06728
|
|
198 8PZ -0.04332 0.00000 -0.03209 -0.02142 0.06519
|
|
199 9PX 0.00000 0.01554 0.00000 0.00000 0.00000
|
|
200 9PY 0.21789 0.00000 -0.32564 0.29101 0.02144
|
|
201 9PZ 0.03504 0.00000 -0.17315 0.17441 -0.04474
|
|
202 10PX 0.00000 0.79932 0.00000 0.00000 0.00000
|
|
203 10PY -0.33512 0.00000 1.16093 -2.70745 3.74420
|
|
204 10PZ -0.65410 0.00000 0.02250 -1.53684 2.65104
|
|
205 11PX 0.00000 0.42516 0.00000 0.00000 0.00000
|
|
206 11PY -0.50256 0.00000 0.86546 -1.07607 1.24038
|
|
207 11PZ -0.68754 0.00000 -0.05414 -1.06522 0.63283
|
|
208 12D 0 0.00011 0.00000 -0.00119 -0.00042 -0.00020
|
|
209 12D+1 0.00000 0.00087 0.00000 0.00000 0.00000
|
|
210 12D-1 -0.00101 0.00000 0.00224 -0.00383 0.00575
|
|
211 12D+2 0.00020 0.00000 -0.00050 0.00437 -0.00536
|
|
212 12D-2 0.00000 0.00084 0.00000 0.00000 0.00000
|
|
213 13D 0 0.00364 0.00000 0.01566 0.00769 0.00041
|
|
214 13D+1 0.00000 -0.01469 0.00000 0.00000 0.00000
|
|
215 13D-1 0.01434 0.00000 -0.00671 0.01937 -0.03508
|
|
216 13D+2 0.00639 0.00000 0.00156 -0.02659 0.03601
|
|
217 13D-2 0.00000 -0.01050 0.00000 0.00000 0.00000
|
|
218 14D 0 -0.00756 0.00000 -0.00486 -0.00837 -0.01585
|
|
219 14D+1 0.00000 0.01215 0.00000 0.00000 0.00000
|
|
220 14D-1 0.00230 0.00000 -0.02786 -0.03967 0.15422
|
|
221 14D+2 -0.01578 0.00000 0.04755 0.04947 -0.14325
|
|
222 14D-2 0.00000 0.01403 0.00000 0.00000 0.00000
|
|
223 15D 0 -0.08527 0.00000 -0.21933 0.09485 -0.03099
|
|
224 15D+1 0.00000 0.15213 0.00000 0.00000 0.00000
|
|
225 15D-1 -0.33707 0.00000 0.22269 -0.71811 0.86396
|
|
226 15D+2 0.25317 0.00000 -0.49408 0.47531 -0.50610
|
|
227 15D-2 0.00000 0.34796 0.00000 0.00000 0.00000
|
|
228 16F 0 0.00099 0.00000 -0.00302 -0.00087 0.00075
|
|
229 16F+1 0.00000 0.00047 0.00000 0.00000 0.00000
|
|
230 16F-1 -0.00041 0.00000 -0.00013 -0.00076 -0.00069
|
|
231 16F+2 0.00141 0.00000 -0.00287 0.00126 0.00266
|
|
232 16F-2 0.00000 0.00113 0.00000 0.00000 0.00000
|
|
233 16F+3 0.00000 -0.00039 0.00000 0.00000 0.00000
|
|
234 16F-3 0.00064 0.00000 -0.00222 0.00082 0.00167
|
|
235 17F 0 -0.00711 0.00000 0.01848 0.00223 -0.00378
|
|
236 17F+1 0.00000 -0.00388 0.00000 0.00000 0.00000
|
|
237 17F-1 0.00453 0.00000 0.00233 0.00569 0.00200
|
|
238 17F+2 -0.01018 0.00000 0.01861 -0.01111 -0.01105
|
|
239 17F-2 0.00000 -0.00875 0.00000 0.00000 0.00000
|
|
240 17F+3 0.00000 0.00465 0.00000 0.00000 0.00000
|
|
241 17F-3 -0.00303 0.00000 0.01525 -0.00750 -0.00664
|
|
242 18F 0 0.03672 0.00000 -0.09170 0.05531 -0.07648
|
|
243 18F+1 0.00000 0.01602 0.00000 0.00000 0.00000
|
|
244 18F-1 -0.06202 0.00000 -0.05635 -0.06430 0.06839
|
|
245 18F+2 0.08086 0.00000 -0.08369 0.14834 -0.13182
|
|
246 18F-2 0.00000 0.09497 0.00000 0.00000 0.00000
|
|
247 18F+3 0.00000 -0.09229 0.00000 0.00000 0.00000
|
|
248 18F-3 0.03303 0.00000 -0.09661 0.08783 -0.06861
|
|
249 19G 0 -0.00110 0.00000 0.00050 -0.00139 0.00104
|
|
250 19G+1 0.00000 0.00017 0.00000 0.00000 0.00000
|
|
251 19G-1 -0.00026 0.00000 0.00211 -0.00142 -0.00019
|
|
252 19G+2 -0.00102 0.00000 -0.00012 -0.00196 0.00175
|
|
253 19G-2 0.00000 -0.00056 0.00000 0.00000 0.00000
|
|
254 19G+3 0.00000 0.00202 0.00000 0.00000 0.00000
|
|
255 19G-3 -0.00118 0.00000 0.00229 -0.00274 0.00115
|
|
256 19G+4 0.00071 0.00000 -0.00239 0.00101 -0.00004
|
|
257 19G-4 0.00000 0.00180 0.00000 0.00000 0.00000
|
|
258 20G 0 0.00684 0.00000 -0.00077 0.01003 -0.01087
|
|
259 20G+1 0.00000 -0.00187 0.00000 0.00000 0.00000
|
|
260 20G-1 0.00077 0.00000 -0.01259 0.00941 -0.00173
|
|
261 20G+2 0.00736 0.00000 0.00364 0.01330 -0.01643
|
|
262 20G-2 0.00000 0.00389 0.00000 0.00000 0.00000
|
|
263 20G+3 0.00000 -0.01494 0.00000 0.00000 0.00000
|
|
264 20G-3 0.00779 0.00000 -0.01133 0.01817 -0.01432
|
|
265 20G+4 -0.00419 0.00000 0.01325 -0.00732 0.00381
|
|
266 20G-4 0.00000 -0.01338 0.00000 0.00000 0.00000
|
|
267 21H 0 0.00018 0.00000 0.00083 0.00010 -0.00082
|
|
268 21H+1 0.00000 -0.00018 0.00000 0.00000 0.00000
|
|
269 21H-1 0.00066 0.00000 0.00013 0.00131 -0.00079
|
|
270 21H+2 -0.00006 0.00000 0.00105 -0.00021 -0.00095
|
|
271 21H-2 0.00000 -0.00034 0.00000 0.00000 0.00000
|
|
272 21H+3 0.00000 -0.00047 0.00000 0.00000 0.00000
|
|
273 21H-3 0.00046 0.00000 0.00023 0.00093 -0.00136
|
|
274 21H+4 -0.00056 0.00000 0.00113 -0.00080 0.00053
|
|
275 21H-4 0.00000 -0.00125 0.00000 0.00000 0.00000
|
|
276 21H+5 0.00000 0.00089 0.00000 0.00000 0.00000
|
|
277 21H-5 -0.00033 0.00000 0.00114 -0.00025 -0.00008
|
|
36 37 38 39 40
|
|
(B2)--V (B1)--V (A1)--V (B1)--V (A2)--V
|
|
Eigenvalues -- 0.80225 0.82672 0.85300 0.95262 0.97581
|
|
1 1 S 1S 0.00000 0.00000 0.00845 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.01161 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.05088 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.06666 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -0.68965 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 1.90627 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 1.34149 0.00000 0.00000
|
|
8 8PX 0.00000 0.00215 0.00000 0.06637 0.00000
|
|
9 8PY -0.05039 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 -0.00956 0.00000 0.00000
|
|
11 9PX 0.00000 -0.00273 0.00000 -0.11341 0.00000
|
|
12 9PY 0.07635 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.02554 0.00000 0.00000
|
|
14 10PX 0.00000 0.00379 0.00000 0.00611 0.00000
|
|
15 10PY -0.11330 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.04202 0.00000 0.00000
|
|
17 11PX 0.00000 -0.01982 0.00000 -1.09257 0.00000
|
|
18 11PY 0.50682 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.15077 0.00000 0.00000
|
|
20 12PX 0.00000 -0.09158 0.00000 2.89808 0.00000
|
|
21 12PY 8.97034 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 -1.59770 0.00000 0.00000
|
|
23 13PX 0.00000 -0.08892 0.00000 -0.75459 0.00000
|
|
24 13PY 1.54082 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.16685 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 -0.12169 0.00000 0.00000
|
|
27 14D+1 0.00000 0.24386 0.00000 -0.62181 0.00000
|
|
28 14D-1 -5.19154 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 -1.02285 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.31826
|
|
31 15D 0 0.00000 0.00000 -0.07113 0.00000 0.00000
|
|
32 15D+1 0.00000 0.01157 0.00000 -0.00143 0.00000
|
|
33 15D-1 -0.64333 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 -0.13091 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 -0.16239
|
|
36 16D 0 0.00000 0.00000 -0.01942 0.00000 0.00000
|
|
37 16D+1 0.00000 0.01899 0.00000 0.10425 0.00000
|
|
38 16D-1 0.12386 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.01952 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 -0.11060
|
|
41 17D 0 0.00000 0.00000 -0.01315 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00476 0.00000 0.02690 0.00000
|
|
43 17D-1 -0.00675 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 -0.00860 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 -0.04782
|
|
46 18F 0 0.00000 0.00000 0.97028 0.00000 0.00000
|
|
47 18F+1 0.00000 1.02760 0.00000 -0.28414 0.00000
|
|
48 18F-1 0.70934 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 -0.43586 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.76997
|
|
51 18F+3 0.00000 0.21456 0.00000 0.42381 0.00000
|
|
52 18F-3 -0.02917 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 -0.20476 0.00000 0.00000
|
|
54 19F+1 0.00000 -0.34432 0.00000 0.14474 0.00000
|
|
55 19F-1 0.31151 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.38521 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 -0.47545
|
|
58 19F+3 0.00000 -0.03408 0.00000 -0.65212 0.00000
|
|
59 19F-3 -0.28911 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.08532 0.00000 0.00000
|
|
61 20F+1 0.00000 0.12012 0.00000 -0.03938 0.00000
|
|
62 20F-1 -0.05442 0.00000 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 -0.10135 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.12514
|
|
65 20F+3 0.00000 0.01665 0.00000 0.14261 0.00000
|
|
66 20F-3 0.05955 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 -0.05303 0.00000 0.00000
|
|
68 21G+1 0.00000 -0.01034 0.00000 0.06017 0.00000
|
|
69 21G-1 -0.04510 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 -0.06534 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.06333
|
|
72 21G+3 0.00000 -0.01813 0.00000 0.29811 0.00000
|
|
73 21G-3 0.21566 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.04476 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 -0.10527
|
|
76 22G 0 0.00000 0.00000 -0.00563 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00014 0.00000 0.00215 0.00000
|
|
78 22G-1 0.02100 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 -0.00708 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 -0.00141
|
|
81 22G+3 0.00000 0.00199 0.00000 0.01418 0.00000
|
|
82 22G-3 0.00957 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 -0.00157 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 -0.01160
|
|
85 23H 0 0.00000 0.00000 0.00369 0.00000 0.00000
|
|
86 23H+1 0.00000 -0.00093 0.00000 -0.01393 0.00000
|
|
87 23H-1 -0.02736 0.00000 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00335 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00276
|
|
90 23H+3 0.00000 -0.00015 0.00000 -0.03723 0.00000
|
|
91 23H-3 -0.04002 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 -0.01437 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.03098
|
|
94 23H+5 0.00000 -0.00282 0.00000 0.04348 0.00000
|
|
95 23H-5 0.00540 0.00000 0.00000 0.00000 0.00000
|
|
96 2 O 1S -0.00509 0.00000 0.00353 0.00000 0.00000
|
|
97 2S -0.00316 0.00000 -0.01288 0.00000 0.00000
|
|
98 3S -0.06024 0.00000 -0.02787 0.00000 0.00000
|
|
99 4S 0.37290 0.00000 0.14085 0.00000 0.00000
|
|
100 5S -1.01633 0.00000 -0.62644 0.00000 0.00000
|
|
101 6S -8.52227 0.00000 -1.31125 0.00000 0.00000
|
|
102 7PX 0.00000 0.00474 0.00000 0.01163 0.03117
|
|
103 7PY 0.03867 0.00000 0.00180 0.00000 0.00000
|
|
104 7PZ -0.02335 0.00000 -0.01364 0.00000 0.00000
|
|
105 8PX 0.00000 0.01131 0.00000 0.03761 0.07120
|
|
106 8PY 0.08335 0.00000 -0.01338 0.00000 0.00000
|
|
107 8PZ -0.03178 0.00000 -0.02313 0.00000 0.00000
|
|
108 9PX 0.00000 0.00130 0.00000 0.04662 0.06832
|
|
109 9PY -0.03033 0.00000 0.05889 0.00000 0.00000
|
|
110 9PZ -0.08921 0.00000 -0.05004 0.00000 0.00000
|
|
111 10PX 0.00000 0.11988 0.00000 -0.53192 0.10464
|
|
112 10PY 3.32199 0.00000 0.56354 0.00000 0.00000
|
|
113 10PZ -0.93943 0.00000 -0.44365 0.00000 0.00000
|
|
114 11PX 0.00000 0.05638 0.00000 -0.22300 -0.26865
|
|
115 11PY 1.12366 0.00000 0.11792 0.00000 0.00000
|
|
116 11PZ -0.47263 0.00000 -0.09960 0.00000 0.00000
|
|
117 12D 0 0.00224 0.00000 0.00230 0.00000 0.00000
|
|
118 12D+1 0.00000 0.00239 0.00000 -0.00083 -0.00469
|
|
119 12D-1 0.00354 0.00000 0.00143 0.00000 0.00000
|
|
120 12D+2 0.00356 0.00000 -0.00052 0.00000 0.00000
|
|
121 12D-2 0.00000 0.00138 0.00000 0.00462 -0.00024
|
|
122 13D 0 -0.01726 0.00000 -0.01449 0.00000 0.00000
|
|
123 13D+1 0.00000 -0.02483 0.00000 -0.00586 0.02663
|
|
124 13D-1 -0.02994 0.00000 -0.01571 0.00000 0.00000
|
|
125 13D+2 -0.01526 0.00000 0.01103 0.00000 0.00000
|
|
126 13D-2 0.00000 -0.01207 0.00000 -0.01482 0.02291
|
|
127 14D 0 0.03694 0.00000 0.04160 0.00000 0.00000
|
|
128 14D+1 0.00000 0.03402 0.00000 -0.01648 -0.07500
|
|
129 14D-1 0.11140 0.00000 0.05153 0.00000 0.00000
|
|
130 14D+2 0.10120 0.00000 0.02029 0.00000 0.00000
|
|
131 14D-2 0.00000 0.01998 0.00000 0.07680 -0.00182
|
|
132 15D 0 0.35116 0.00000 -0.03774 0.00000 0.00000
|
|
133 15D+1 0.00000 -0.15292 0.00000 -0.45840 0.09073
|
|
134 15D-1 0.11932 0.00000 -0.02649 0.00000 0.00000
|
|
135 15D+2 0.67183 0.00000 0.24429 0.00000 0.00000
|
|
136 15D-2 0.00000 -0.12992 0.00000 0.57542 0.51581
|
|
137 16F 0 -0.00148 0.00000 0.00028 0.00000 0.00000
|
|
138 16F+1 0.00000 0.00170 0.00000 0.00042 -0.00069
|
|
139 16F-1 -0.00241 0.00000 -0.00069 0.00000 0.00000
|
|
140 16F+2 -0.00295 0.00000 -0.00138 0.00000 0.00000
|
|
141 16F-2 0.00000 -0.00140 0.00000 0.00122 0.00131
|
|
142 16F+3 0.00000 0.00114 0.00000 0.00264 -0.00112
|
|
143 16F-3 0.00368 0.00000 0.00185 0.00000 0.00000
|
|
144 17F 0 0.00651 0.00000 -0.00028 0.00000 0.00000
|
|
145 17F+1 0.00000 -0.00795 0.00000 -0.00245 0.00360
|
|
146 17F-1 0.01207 0.00000 0.00401 0.00000 0.00000
|
|
147 17F+2 0.01479 0.00000 0.00661 0.00000 0.00000
|
|
148 17F-2 0.00000 0.00784 0.00000 -0.00750 -0.00546
|
|
149 17F+3 0.00000 -0.00608 0.00000 -0.01246 0.00473
|
|
150 17F-3 -0.01685 0.00000 -0.01076 0.00000 0.00000
|
|
151 18F 0 0.04364 0.00000 0.01474 0.00000 0.00000
|
|
152 18F+1 0.00000 0.01918 0.00000 -0.00676 -0.01129
|
|
153 18F-1 -0.10268 0.00000 -0.03522 0.00000 0.00000
|
|
154 18F+2 0.04604 0.00000 -0.00170 0.00000 0.00000
|
|
155 18F-2 0.00000 -0.02150 0.00000 0.17490 0.09561
|
|
156 18F+3 0.00000 0.00814 0.00000 0.19877 0.07723
|
|
157 18F-3 -0.07297 0.00000 -0.00683 0.00000 0.00000
|
|
158 19G 0 0.00084 0.00000 0.00126 0.00000 0.00000
|
|
159 19G+1 0.00000 0.00049 0.00000 -0.00123 -0.00064
|
|
160 19G-1 0.00084 0.00000 -0.00047 0.00000 0.00000
|
|
161 19G+2 0.00129 0.00000 0.00083 0.00000 0.00000
|
|
162 19G-2 0.00000 -0.00108 0.00000 -0.00160 0.00018
|
|
163 19G+3 0.00000 -0.00013 0.00000 -0.00431 -0.00254
|
|
164 19G-3 0.00122 0.00000 0.00008 0.00000 0.00000
|
|
165 19G+4 0.00176 0.00000 0.00060 0.00000 0.00000
|
|
166 19G-4 0.00000 -0.00050 0.00000 0.00290 0.00294
|
|
167 20G 0 -0.00400 0.00000 -0.00643 0.00000 0.00000
|
|
168 20G+1 0.00000 -0.00215 0.00000 0.00837 0.00510
|
|
169 20G-1 -0.01150 0.00000 0.00120 0.00000 0.00000
|
|
170 20G+2 -0.00744 0.00000 -0.00520 0.00000 0.00000
|
|
171 20G-2 0.00000 0.00651 0.00000 0.01142 0.00034
|
|
172 20G+3 0.00000 0.00094 0.00000 0.03263 0.01951
|
|
173 20G-3 -0.01426 0.00000 -0.00223 0.00000 0.00000
|
|
174 20G+4 -0.01628 0.00000 -0.00601 0.00000 0.00000
|
|
175 20G-4 0.00000 0.00360 0.00000 -0.02389 -0.02005
|
|
176 21H 0 -0.00070 0.00000 0.00020 0.00000 0.00000
|
|
177 21H+1 0.00000 0.00029 0.00000 0.00039 0.00022
|
|
178 21H-1 -0.00051 0.00000 0.00082 0.00000 0.00000
|
|
179 21H+2 -0.00132 0.00000 0.00022 0.00000 0.00000
|
|
180 21H-2 0.00000 0.00046 0.00000 -0.00017 -0.00090
|
|
181 21H+3 0.00000 0.00098 0.00000 0.00120 0.00011
|
|
182 21H-3 -0.00001 0.00000 0.00047 0.00000 0.00000
|
|
183 21H+4 -0.00148 0.00000 -0.00034 0.00000 0.00000
|
|
184 21H-4 0.00000 0.00000 0.00000 -0.00210 -0.00154
|
|
185 21H+5 0.00000 0.00076 0.00000 -0.00150 -0.00131
|
|
186 21H-5 0.00119 0.00000 0.00093 0.00000 0.00000
|
|
187 3 O 1S 0.00509 0.00000 0.00353 0.00000 0.00000
|
|
188 2S 0.00316 0.00000 -0.01288 0.00000 0.00000
|
|
189 3S 0.06024 0.00000 -0.02787 0.00000 0.00000
|
|
190 4S -0.37290 0.00000 0.14085 0.00000 0.00000
|
|
191 5S 1.01633 0.00000 -0.62644 0.00000 0.00000
|
|
192 6S 8.52227 0.00000 -1.31125 0.00000 0.00000
|
|
193 7PX 0.00000 0.00474 0.00000 0.01163 -0.03117
|
|
194 7PY 0.03867 0.00000 -0.00180 0.00000 0.00000
|
|
195 7PZ 0.02335 0.00000 -0.01364 0.00000 0.00000
|
|
196 8PX 0.00000 0.01131 0.00000 0.03761 -0.07120
|
|
197 8PY 0.08335 0.00000 0.01338 0.00000 0.00000
|
|
198 8PZ 0.03178 0.00000 -0.02313 0.00000 0.00000
|
|
199 9PX 0.00000 0.00130 0.00000 0.04662 -0.06832
|
|
200 9PY -0.03033 0.00000 -0.05889 0.00000 0.00000
|
|
201 9PZ 0.08921 0.00000 -0.05004 0.00000 0.00000
|
|
202 10PX 0.00000 0.11988 0.00000 -0.53192 -0.10464
|
|
203 10PY 3.32199 0.00000 -0.56354 0.00000 0.00000
|
|
204 10PZ 0.93943 0.00000 -0.44365 0.00000 0.00000
|
|
205 11PX 0.00000 0.05638 0.00000 -0.22300 0.26865
|
|
206 11PY 1.12366 0.00000 -0.11792 0.00000 0.00000
|
|
207 11PZ 0.47263 0.00000 -0.09960 0.00000 0.00000
|
|
208 12D 0 -0.00224 0.00000 0.00230 0.00000 0.00000
|
|
209 12D+1 0.00000 0.00239 0.00000 -0.00083 0.00469
|
|
210 12D-1 0.00354 0.00000 -0.00143 0.00000 0.00000
|
|
211 12D+2 -0.00356 0.00000 -0.00052 0.00000 0.00000
|
|
212 12D-2 0.00000 -0.00138 0.00000 -0.00462 -0.00024
|
|
213 13D 0 0.01726 0.00000 -0.01449 0.00000 0.00000
|
|
214 13D+1 0.00000 -0.02483 0.00000 -0.00586 -0.02663
|
|
215 13D-1 -0.02994 0.00000 0.01571 0.00000 0.00000
|
|
216 13D+2 0.01526 0.00000 0.01103 0.00000 0.00000
|
|
217 13D-2 0.00000 0.01207 0.00000 0.01482 0.02291
|
|
218 14D 0 -0.03694 0.00000 0.04160 0.00000 0.00000
|
|
219 14D+1 0.00000 0.03402 0.00000 -0.01648 0.07500
|
|
220 14D-1 0.11140 0.00000 -0.05153 0.00000 0.00000
|
|
221 14D+2 -0.10120 0.00000 0.02029 0.00000 0.00000
|
|
222 14D-2 0.00000 -0.01998 0.00000 -0.07680 -0.00182
|
|
223 15D 0 -0.35116 0.00000 -0.03774 0.00000 0.00000
|
|
224 15D+1 0.00000 -0.15292 0.00000 -0.45840 -0.09073
|
|
225 15D-1 0.11932 0.00000 0.02649 0.00000 0.00000
|
|
226 15D+2 -0.67183 0.00000 0.24429 0.00000 0.00000
|
|
227 15D-2 0.00000 0.12992 0.00000 -0.57542 0.51581
|
|
228 16F 0 0.00148 0.00000 0.00028 0.00000 0.00000
|
|
229 16F+1 0.00000 0.00170 0.00000 0.00042 0.00069
|
|
230 16F-1 -0.00241 0.00000 0.00069 0.00000 0.00000
|
|
231 16F+2 0.00295 0.00000 -0.00138 0.00000 0.00000
|
|
232 16F-2 0.00000 0.00140 0.00000 -0.00122 0.00131
|
|
233 16F+3 0.00000 0.00114 0.00000 0.00264 0.00112
|
|
234 16F-3 0.00368 0.00000 -0.00185 0.00000 0.00000
|
|
235 17F 0 -0.00651 0.00000 -0.00028 0.00000 0.00000
|
|
236 17F+1 0.00000 -0.00795 0.00000 -0.00245 -0.00360
|
|
237 17F-1 0.01207 0.00000 -0.00401 0.00000 0.00000
|
|
238 17F+2 -0.01479 0.00000 0.00661 0.00000 0.00000
|
|
239 17F-2 0.00000 -0.00784 0.00000 0.00750 -0.00546
|
|
240 17F+3 0.00000 -0.00608 0.00000 -0.01246 -0.00473
|
|
241 17F-3 -0.01685 0.00000 0.01076 0.00000 0.00000
|
|
242 18F 0 -0.04364 0.00000 0.01474 0.00000 0.00000
|
|
243 18F+1 0.00000 0.01918 0.00000 -0.00676 0.01129
|
|
244 18F-1 -0.10268 0.00000 0.03522 0.00000 0.00000
|
|
245 18F+2 -0.04604 0.00000 -0.00170 0.00000 0.00000
|
|
246 18F-2 0.00000 0.02150 0.00000 -0.17490 0.09561
|
|
247 18F+3 0.00000 0.00814 0.00000 0.19877 -0.07723
|
|
248 18F-3 -0.07297 0.00000 0.00683 0.00000 0.00000
|
|
249 19G 0 -0.00084 0.00000 0.00126 0.00000 0.00000
|
|
250 19G+1 0.00000 0.00049 0.00000 -0.00123 0.00064
|
|
251 19G-1 0.00084 0.00000 0.00047 0.00000 0.00000
|
|
252 19G+2 -0.00129 0.00000 0.00083 0.00000 0.00000
|
|
253 19G-2 0.00000 0.00108 0.00000 0.00160 0.00018
|
|
254 19G+3 0.00000 -0.00013 0.00000 -0.00431 0.00254
|
|
255 19G-3 0.00122 0.00000 -0.00008 0.00000 0.00000
|
|
256 19G+4 -0.00176 0.00000 0.00060 0.00000 0.00000
|
|
257 19G-4 0.00000 0.00050 0.00000 -0.00290 0.00294
|
|
258 20G 0 0.00400 0.00000 -0.00643 0.00000 0.00000
|
|
259 20G+1 0.00000 -0.00215 0.00000 0.00837 -0.00510
|
|
260 20G-1 -0.01150 0.00000 -0.00120 0.00000 0.00000
|
|
261 20G+2 0.00744 0.00000 -0.00520 0.00000 0.00000
|
|
262 20G-2 0.00000 -0.00651 0.00000 -0.01142 0.00034
|
|
263 20G+3 0.00000 0.00094 0.00000 0.03263 -0.01951
|
|
264 20G-3 -0.01426 0.00000 0.00223 0.00000 0.00000
|
|
265 20G+4 0.01628 0.00000 -0.00601 0.00000 0.00000
|
|
266 20G-4 0.00000 -0.00360 0.00000 0.02389 -0.02005
|
|
267 21H 0 0.00070 0.00000 0.00020 0.00000 0.00000
|
|
268 21H+1 0.00000 0.00029 0.00000 0.00039 -0.00022
|
|
269 21H-1 -0.00051 0.00000 -0.00082 0.00000 0.00000
|
|
270 21H+2 0.00132 0.00000 0.00022 0.00000 0.00000
|
|
271 21H-2 0.00000 -0.00046 0.00000 0.00017 -0.00090
|
|
272 21H+3 0.00000 0.00098 0.00000 0.00120 -0.00011
|
|
273 21H-3 -0.00001 0.00000 -0.00047 0.00000 0.00000
|
|
274 21H+4 0.00148 0.00000 -0.00034 0.00000 0.00000
|
|
275 21H-4 0.00000 0.00000 0.00000 0.00210 -0.00154
|
|
276 21H+5 0.00000 0.00076 0.00000 -0.00150 0.00131
|
|
277 21H-5 0.00119 0.00000 -0.00093 0.00000 0.00000
|
|
41 42 43 44 45
|
|
(A1)--V (B2)--V (B1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 0.98037 1.00054 1.05606 1.06057 1.06850
|
|
1 1 S 1S -0.00314 0.00000 0.00000 0.00000 -0.04539
|
|
2 2S 0.00030 0.00000 0.00000 0.00000 0.04349
|
|
3 3S -0.01995 0.00000 0.00000 0.00000 -0.33025
|
|
4 4S 0.11023 0.00000 0.00000 0.00000 -0.47656
|
|
5 5S -2.62623 0.00000 0.00000 0.00000 0.04694
|
|
6 6S 9.59289 0.00000 0.00000 0.00000 6.05341
|
|
7 7S 3.51017 0.00000 0.00000 0.00000 -1.39325
|
|
8 8PX 0.00000 0.00000 0.06532 0.00000 0.00000
|
|
9 8PY 0.00000 0.07146 0.00000 0.01093 0.00000
|
|
10 8PZ -0.07461 0.00000 0.00000 0.00000 0.02116
|
|
11 9PX 0.00000 0.00000 -0.10452 0.00000 0.00000
|
|
12 9PY 0.00000 -0.19088 0.00000 -0.05515 0.00000
|
|
13 9PZ 0.17714 0.00000 0.00000 0.00000 -0.00483
|
|
14 10PX 0.00000 0.00000 0.04305 0.00000 0.00000
|
|
15 10PY 0.00000 -0.48252 0.00000 -0.20042 0.00000
|
|
16 10PZ 0.26504 0.00000 0.00000 0.00000 0.27243
|
|
17 11PX 0.00000 0.00000 -1.39042 0.00000 0.00000
|
|
18 11PY 0.00000 1.43309 0.00000 -0.02057 0.00000
|
|
19 11PZ 0.48979 0.00000 0.00000 0.00000 -2.26109
|
|
20 12PX 0.00000 0.00000 4.53967 0.00000 0.00000
|
|
21 12PY 0.00000 5.28116 0.00000 9.52081 0.00000
|
|
22 12PZ -7.63832 0.00000 0.00000 0.00000 2.07962
|
|
23 13PX 0.00000 0.00000 -0.33124 0.00000 0.00000
|
|
24 13PY 0.00000 -0.97700 0.00000 0.66707 0.00000
|
|
25 13PZ 0.49008 0.00000 0.00000 0.00000 0.06844
|
|
26 14D 0 1.49072 0.00000 0.00000 0.00000 -0.25683
|
|
27 14D+1 0.00000 0.00000 -1.59857 0.00000 0.00000
|
|
28 14D-1 0.00000 0.97046 0.00000 -3.43879 0.00000
|
|
29 14D+2 -0.63193 0.00000 0.00000 0.00000 1.55693
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.13776 0.00000 0.00000 0.00000 -0.39790
|
|
32 15D+1 0.00000 0.00000 -0.36781 0.00000 0.00000
|
|
33 15D-1 0.00000 -1.31384 0.00000 -0.35195 0.00000
|
|
34 15D+2 -0.79265 0.00000 0.00000 0.00000 -0.92104
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 -0.09123 0.00000 0.00000 0.00000 0.07551
|
|
37 16D+1 0.00000 0.00000 0.07621 0.00000 0.00000
|
|
38 16D-1 0.00000 0.11145 0.00000 0.16041 0.00000
|
|
39 16D+2 0.15993 0.00000 0.00000 0.00000 0.04886
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00061 0.00000 0.00000 0.00000 -0.00907
|
|
42 17D+1 0.00000 0.00000 -0.02300 0.00000 0.00000
|
|
43 17D-1 0.00000 -0.01055 0.00000 0.02988 0.00000
|
|
44 17D+2 -0.00376 0.00000 0.00000 0.00000 0.02116
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 -0.02444 0.00000 0.00000 0.00000 -1.09290
|
|
47 18F+1 0.00000 0.00000 0.40802 0.00000 0.00000
|
|
48 18F-1 0.00000 -0.57654 0.00000 -1.16952 0.00000
|
|
49 18F+2 0.55327 0.00000 0.00000 0.00000 -2.20287
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 -1.99557 0.00000 0.00000
|
|
52 18F-3 0.00000 0.64540 0.00000 -1.25304 0.00000
|
|
53 19F 0 0.32783 0.00000 0.00000 0.00000 0.21770
|
|
54 19F+1 0.00000 0.00000 -0.05785 0.00000 0.00000
|
|
55 19F-1 0.00000 -0.22215 0.00000 0.23066 0.00000
|
|
56 19F+2 0.72082 0.00000 0.00000 0.00000 0.33423
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 -0.17541 0.00000 0.00000
|
|
59 19F-3 0.00000 -0.57299 0.00000 -0.17588 0.00000
|
|
60 20F 0 -0.03766 0.00000 0.00000 0.00000 0.01584
|
|
61 20F+1 0.00000 0.00000 0.02723 0.00000 0.00000
|
|
62 20F-1 0.00000 0.05788 0.00000 -0.06062 0.00000
|
|
63 20F+2 -0.07246 0.00000 0.00000 0.00000 0.01410
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 -0.01874 0.00000 0.00000
|
|
66 20F-3 0.00000 0.05104 0.00000 -0.00186 0.00000
|
|
67 21G 0 -0.32987 0.00000 0.00000 0.00000 0.33067
|
|
68 21G+1 0.00000 0.00000 0.11042 0.00000 0.00000
|
|
69 21G-1 0.00000 0.12166 0.00000 0.32823 0.00000
|
|
70 21G+2 -0.48117 0.00000 0.00000 0.00000 0.40163
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.48924 0.00000 0.00000
|
|
73 21G-3 0.00000 -0.09615 0.00000 0.25404 0.00000
|
|
74 21G+4 -0.08490 0.00000 0.00000 0.00000 -0.09612
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 -0.00888 0.00000 0.00000 0.00000 -0.04301
|
|
77 22G+1 0.00000 0.00000 -0.00551 0.00000 0.00000
|
|
78 22G-1 0.00000 0.03455 0.00000 -0.02992 0.00000
|
|
79 22G+2 -0.00910 0.00000 0.00000 0.00000 -0.04301
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 -0.01843 0.00000 0.00000
|
|
82 22G-3 0.00000 0.06580 0.00000 -0.00138 0.00000
|
|
83 22G+4 0.02775 0.00000 0.00000 0.00000 0.04234
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.04549 0.00000 0.00000 0.00000 -0.03094
|
|
86 23H+1 0.00000 0.00000 -0.01849 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00916 0.00000 -0.03537 0.00000
|
|
88 23H+2 0.04773 0.00000 0.00000 0.00000 -0.02471
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 -0.04325 0.00000 0.00000
|
|
91 23H-3 0.00000 0.02650 0.00000 -0.01449 0.00000
|
|
92 23H+4 -0.02177 0.00000 0.00000 0.00000 0.03389
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.05895 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00681 0.00000 0.01594 0.00000
|
|
96 2 O 1S -0.01227 -0.02134 0.00000 -0.00361 -0.01585
|
|
97 2S 0.00307 0.03037 0.00000 -0.01568 0.04000
|
|
98 3S -0.08671 -0.04485 0.00000 -0.09412 0.03846
|
|
99 4S 0.50191 0.28600 0.00000 0.47228 -0.15312
|
|
100 5S -1.06247 0.87343 0.00000 -1.71513 3.16873
|
|
101 6S -5.37992 -4.54368 0.00000 -6.52188 -2.91521
|
|
102 7PX 0.00000 0.00000 -0.02657 0.00000 0.00000
|
|
103 7PY 0.00269 -0.01466 0.00000 0.00288 0.00772
|
|
104 7PZ 0.01402 0.00499 0.00000 -0.01924 -0.00512
|
|
105 8PX 0.00000 0.00000 -0.06390 0.00000 0.00000
|
|
106 8PY -0.02890 -0.03095 0.00000 -0.03362 0.06754
|
|
107 8PZ 0.05397 0.00542 0.00000 -0.03294 -0.01548
|
|
108 9PX 0.00000 0.00000 0.06690 0.00000 0.00000
|
|
109 9PY -0.00170 -0.21214 0.00000 0.10080 -0.38799
|
|
110 9PZ -0.07021 0.19380 0.00000 -0.02297 0.18513
|
|
111 10PX 0.00000 0.00000 -1.98044 0.00000 0.00000
|
|
112 10PY 3.09844 1.51507 0.00000 1.78121 0.83547
|
|
113 10PZ -0.20075 -1.75869 0.00000 -2.17578 -1.01105
|
|
114 11PX 0.00000 0.00000 -0.53660 0.00000 0.00000
|
|
115 11PY 1.33160 1.50478 0.00000 1.10709 1.10645
|
|
116 11PZ -0.25343 -0.96950 0.00000 -0.67766 -0.91208
|
|
117 12D 0 0.00261 0.00077 0.00000 -0.00194 -0.00356
|
|
118 12D+1 0.00000 0.00000 -0.00317 0.00000 0.00000
|
|
119 12D-1 0.00121 0.00569 0.00000 -0.00022 0.00484
|
|
120 12D+2 0.00441 0.00169 0.00000 0.00165 0.00194
|
|
121 12D-2 0.00000 0.00000 0.00245 0.00000 0.00000
|
|
122 13D 0 -0.00745 -0.01019 0.00000 0.02683 0.02280
|
|
123 13D+1 0.00000 0.00000 0.02352 0.00000 0.00000
|
|
124 13D-1 0.00448 -0.01480 0.00000 0.01494 -0.01160
|
|
125 13D+2 -0.01605 0.00357 0.00000 0.00080 -0.00532
|
|
126 13D-2 0.00000 0.00000 -0.01370 0.00000 0.00000
|
|
127 14D 0 0.05446 0.01605 0.00000 -0.02480 -0.08464
|
|
128 14D+1 0.00000 0.00000 -0.04758 0.00000 0.00000
|
|
129 14D-1 0.07898 0.07257 0.00000 0.04283 0.02247
|
|
130 14D+2 0.12193 0.02193 0.00000 0.06907 -0.04190
|
|
131 14D-2 0.00000 0.00000 0.03724 0.00000 0.00000
|
|
132 15D 0 0.98784 -0.34386 0.00000 0.09221 -0.08614
|
|
133 15D+1 0.00000 0.00000 -0.49195 0.00000 0.00000
|
|
134 15D-1 0.50025 1.42586 0.00000 1.04703 1.26693
|
|
135 15D+2 1.18899 0.77627 0.00000 0.32993 0.74219
|
|
136 15D-2 0.00000 0.00000 1.03975 0.00000 0.00000
|
|
137 16F 0 0.00029 0.00175 0.00000 -0.00164 0.00096
|
|
138 16F+1 0.00000 0.00000 -0.00087 0.00000 0.00000
|
|
139 16F-1 -0.00413 0.00243 0.00000 0.00181 0.00234
|
|
140 16F+2 -0.00204 0.00224 0.00000 -0.00253 0.00458
|
|
141 16F-2 0.00000 0.00000 0.00531 0.00000 0.00000
|
|
142 16F+3 0.00000 0.00000 0.00325 0.00000 0.00000
|
|
143 16F-3 -0.00143 0.00005 0.00000 0.00189 -0.00556
|
|
144 17F 0 -0.00112 -0.01059 0.00000 0.00909 -0.00713
|
|
145 17F+1 0.00000 0.00000 0.00561 0.00000 0.00000
|
|
146 17F-1 0.02154 -0.01364 0.00000 -0.00903 -0.01220
|
|
147 17F+2 0.01173 -0.01377 0.00000 0.01379 -0.02774
|
|
148 17F-2 0.00000 0.00000 -0.02569 0.00000 0.00000
|
|
149 17F+3 0.00000 0.00000 -0.01775 0.00000 0.00000
|
|
150 17F-3 0.00572 0.00091 0.00000 -0.01112 0.02975
|
|
151 18F 0 0.14800 0.14738 0.00000 0.05837 0.11543
|
|
152 18F+1 0.00000 0.00000 -0.02660 0.00000 0.00000
|
|
153 18F-1 -0.24868 0.19725 0.00000 0.05797 0.20669
|
|
154 18F+2 0.08841 0.28271 0.00000 0.06797 0.29527
|
|
155 18F-2 0.00000 0.00000 0.24834 0.00000 0.00000
|
|
156 18F+3 0.00000 0.00000 0.22226 0.00000 0.00000
|
|
157 18F-3 -0.20251 -0.10218 0.00000 -0.01677 -0.18939
|
|
158 19G 0 0.00099 -0.00279 0.00000 -0.00110 -0.00362
|
|
159 19G+1 0.00000 0.00000 -0.00116 0.00000 0.00000
|
|
160 19G-1 0.00373 0.00079 0.00000 0.00317 0.00190
|
|
161 19G+2 0.00233 -0.00424 0.00000 0.00017 -0.00312
|
|
162 19G-2 0.00000 0.00000 -0.00063 0.00000 0.00000
|
|
163 19G+3 0.00000 0.00000 -0.00267 0.00000 0.00000
|
|
164 19G-3 0.00080 0.00398 0.00000 0.00102 0.00432
|
|
165 19G+4 0.00144 0.00161 0.00000 0.00072 0.00264
|
|
166 19G-4 0.00000 0.00000 0.00226 0.00000 0.00000
|
|
167 20G 0 -0.00738 0.02175 0.00000 0.00809 0.02635
|
|
168 20G+1 0.00000 0.00000 0.00860 0.00000 0.00000
|
|
169 20G-1 -0.03115 -0.00664 0.00000 -0.02341 -0.01161
|
|
170 20G+2 -0.01732 0.03180 0.00000 0.00096 0.02557
|
|
171 20G-2 0.00000 0.00000 0.00576 0.00000 0.00000
|
|
172 20G+3 0.00000 0.00000 0.02386 0.00000 0.00000
|
|
173 20G-3 -0.01209 -0.03147 0.00000 -0.01180 -0.02970
|
|
174 20G+4 -0.01602 -0.01239 0.00000 -0.00714 -0.01592
|
|
175 20G-4 0.00000 0.00000 -0.01924 0.00000 0.00000
|
|
176 21H 0 -0.00167 0.00049 0.00000 -0.00113 0.00016
|
|
177 21H+1 0.00000 0.00000 0.00056 0.00000 0.00000
|
|
178 21H-1 0.00110 -0.00124 0.00000 -0.00159 -0.00357
|
|
179 21H+2 -0.00183 0.00071 0.00000 -0.00171 -0.00111
|
|
180 21H-2 0.00000 0.00000 -0.00107 0.00000 0.00000
|
|
181 21H+3 0.00000 0.00000 0.00060 0.00000 0.00000
|
|
182 21H-3 0.00119 -0.00248 0.00000 -0.00044 -0.00148
|
|
183 21H+4 -0.00101 -0.00201 0.00000 -0.00112 -0.00174
|
|
184 21H-4 0.00000 0.00000 -0.00192 0.00000 0.00000
|
|
185 21H+5 0.00000 0.00000 -0.00140 0.00000 0.00000
|
|
186 21H-5 0.00137 0.00074 0.00000 0.00052 0.00089
|
|
187 3 O 1S -0.01227 0.02134 0.00000 0.00361 -0.01585
|
|
188 2S 0.00307 -0.03037 0.00000 0.01568 0.04000
|
|
189 3S -0.08671 0.04485 0.00000 0.09412 0.03846
|
|
190 4S 0.50191 -0.28600 0.00000 -0.47228 -0.15312
|
|
191 5S -1.06247 -0.87343 0.00000 1.71513 3.16873
|
|
192 6S -5.37992 4.54368 0.00000 6.52188 -2.91521
|
|
193 7PX 0.00000 0.00000 -0.02657 0.00000 0.00000
|
|
194 7PY -0.00269 -0.01466 0.00000 0.00288 -0.00772
|
|
195 7PZ 0.01402 -0.00499 0.00000 0.01924 -0.00512
|
|
196 8PX 0.00000 0.00000 -0.06390 0.00000 0.00000
|
|
197 8PY 0.02890 -0.03095 0.00000 -0.03362 -0.06754
|
|
198 8PZ 0.05397 -0.00542 0.00000 0.03294 -0.01548
|
|
199 9PX 0.00000 0.00000 0.06690 0.00000 0.00000
|
|
200 9PY 0.00170 -0.21214 0.00000 0.10080 0.38799
|
|
201 9PZ -0.07021 -0.19380 0.00000 0.02297 0.18513
|
|
202 10PX 0.00000 0.00000 -1.98044 0.00000 0.00000
|
|
203 10PY -3.09844 1.51507 0.00000 1.78121 -0.83547
|
|
204 10PZ -0.20075 1.75869 0.00000 2.17578 -1.01105
|
|
205 11PX 0.00000 0.00000 -0.53660 0.00000 0.00000
|
|
206 11PY -1.33160 1.50478 0.00000 1.10709 -1.10645
|
|
207 11PZ -0.25343 0.96950 0.00000 0.67766 -0.91208
|
|
208 12D 0 0.00261 -0.00077 0.00000 0.00194 -0.00356
|
|
209 12D+1 0.00000 0.00000 -0.00317 0.00000 0.00000
|
|
210 12D-1 -0.00121 0.00569 0.00000 -0.00022 -0.00484
|
|
211 12D+2 0.00441 -0.00169 0.00000 -0.00165 0.00194
|
|
212 12D-2 0.00000 0.00000 -0.00245 0.00000 0.00000
|
|
213 13D 0 -0.00745 0.01019 0.00000 -0.02683 0.02280
|
|
214 13D+1 0.00000 0.00000 0.02352 0.00000 0.00000
|
|
215 13D-1 -0.00448 -0.01480 0.00000 0.01494 0.01160
|
|
216 13D+2 -0.01605 -0.00357 0.00000 -0.00080 -0.00532
|
|
217 13D-2 0.00000 0.00000 0.01370 0.00000 0.00000
|
|
218 14D 0 0.05446 -0.01605 0.00000 0.02480 -0.08464
|
|
219 14D+1 0.00000 0.00000 -0.04758 0.00000 0.00000
|
|
220 14D-1 -0.07898 0.07257 0.00000 0.04283 -0.02247
|
|
221 14D+2 0.12193 -0.02193 0.00000 -0.06907 -0.04190
|
|
222 14D-2 0.00000 0.00000 -0.03724 0.00000 0.00000
|
|
223 15D 0 0.98784 0.34386 0.00000 -0.09221 -0.08614
|
|
224 15D+1 0.00000 0.00000 -0.49195 0.00000 0.00000
|
|
225 15D-1 -0.50025 1.42586 0.00000 1.04703 -1.26693
|
|
226 15D+2 1.18899 -0.77627 0.00000 -0.32993 0.74219
|
|
227 15D-2 0.00000 0.00000 -1.03975 0.00000 0.00000
|
|
228 16F 0 0.00029 -0.00175 0.00000 0.00164 0.00096
|
|
229 16F+1 0.00000 0.00000 -0.00087 0.00000 0.00000
|
|
230 16F-1 0.00413 0.00243 0.00000 0.00181 -0.00234
|
|
231 16F+2 -0.00204 -0.00224 0.00000 0.00253 0.00458
|
|
232 16F-2 0.00000 0.00000 -0.00531 0.00000 0.00000
|
|
233 16F+3 0.00000 0.00000 0.00325 0.00000 0.00000
|
|
234 16F-3 0.00143 0.00005 0.00000 0.00189 0.00556
|
|
235 17F 0 -0.00112 0.01059 0.00000 -0.00909 -0.00713
|
|
236 17F+1 0.00000 0.00000 0.00561 0.00000 0.00000
|
|
237 17F-1 -0.02154 -0.01364 0.00000 -0.00903 0.01220
|
|
238 17F+2 0.01173 0.01377 0.00000 -0.01379 -0.02774
|
|
239 17F-2 0.00000 0.00000 0.02569 0.00000 0.00000
|
|
240 17F+3 0.00000 0.00000 -0.01775 0.00000 0.00000
|
|
241 17F-3 -0.00572 0.00091 0.00000 -0.01112 -0.02975
|
|
242 18F 0 0.14800 -0.14738 0.00000 -0.05837 0.11543
|
|
243 18F+1 0.00000 0.00000 -0.02660 0.00000 0.00000
|
|
244 18F-1 0.24868 0.19725 0.00000 0.05797 -0.20669
|
|
245 18F+2 0.08841 -0.28271 0.00000 -0.06797 0.29527
|
|
246 18F-2 0.00000 0.00000 -0.24834 0.00000 0.00000
|
|
247 18F+3 0.00000 0.00000 0.22226 0.00000 0.00000
|
|
248 18F-3 0.20251 -0.10218 0.00000 -0.01677 0.18939
|
|
249 19G 0 0.00099 0.00279 0.00000 0.00110 -0.00362
|
|
250 19G+1 0.00000 0.00000 -0.00116 0.00000 0.00000
|
|
251 19G-1 -0.00373 0.00079 0.00000 0.00317 -0.00190
|
|
252 19G+2 0.00233 0.00424 0.00000 -0.00017 -0.00312
|
|
253 19G-2 0.00000 0.00000 0.00063 0.00000 0.00000
|
|
254 19G+3 0.00000 0.00000 -0.00267 0.00000 0.00000
|
|
255 19G-3 -0.00080 0.00398 0.00000 0.00102 -0.00432
|
|
256 19G+4 0.00144 -0.00161 0.00000 -0.00072 0.00264
|
|
257 19G-4 0.00000 0.00000 -0.00226 0.00000 0.00000
|
|
258 20G 0 -0.00738 -0.02175 0.00000 -0.00809 0.02635
|
|
259 20G+1 0.00000 0.00000 0.00860 0.00000 0.00000
|
|
260 20G-1 0.03115 -0.00664 0.00000 -0.02341 0.01161
|
|
261 20G+2 -0.01732 -0.03180 0.00000 -0.00096 0.02557
|
|
262 20G-2 0.00000 0.00000 -0.00576 0.00000 0.00000
|
|
263 20G+3 0.00000 0.00000 0.02386 0.00000 0.00000
|
|
264 20G-3 0.01209 -0.03147 0.00000 -0.01180 0.02970
|
|
265 20G+4 -0.01602 0.01239 0.00000 0.00714 -0.01592
|
|
266 20G-4 0.00000 0.00000 0.01924 0.00000 0.00000
|
|
267 21H 0 -0.00167 -0.00049 0.00000 0.00113 0.00016
|
|
268 21H+1 0.00000 0.00000 0.00056 0.00000 0.00000
|
|
269 21H-1 -0.00110 -0.00124 0.00000 -0.00159 0.00357
|
|
270 21H+2 -0.00183 -0.00071 0.00000 0.00171 -0.00111
|
|
271 21H-2 0.00000 0.00000 0.00107 0.00000 0.00000
|
|
272 21H+3 0.00000 0.00000 0.00060 0.00000 0.00000
|
|
273 21H-3 -0.00119 -0.00248 0.00000 -0.00044 0.00148
|
|
274 21H+4 -0.00101 0.00201 0.00000 0.00112 -0.00174
|
|
275 21H-4 0.00000 0.00000 0.00192 0.00000 0.00000
|
|
276 21H+5 0.00000 0.00000 -0.00140 0.00000 0.00000
|
|
277 21H-5 -0.00137 0.00074 0.00000 0.00052 -0.00089
|
|
46 47 48 49 50
|
|
(A2)--V (A1)--V (B1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 1.11821 1.13837 1.15843 1.16510 1.16757
|
|
1 1 S 1S 0.00000 -0.00552 0.00000 0.00000 0.00025
|
|
2 2S 0.00000 0.01457 0.00000 0.00000 0.01681
|
|
3 3S 0.00000 -0.00920 0.00000 0.00000 0.04912
|
|
4 4S 0.00000 0.20502 0.00000 0.00000 0.29954
|
|
5 5S 0.00000 -1.97339 0.00000 0.00000 -1.03101
|
|
6 6S 0.00000 6.00373 0.00000 0.00000 1.19622
|
|
7 7S 0.00000 1.90420 0.00000 0.00000 1.57055
|
|
8 8PX 0.00000 0.00000 0.04104 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 -0.00944 0.00000
|
|
10 8PZ 0.00000 -0.00574 0.00000 0.00000 0.03952
|
|
11 9PX 0.00000 0.00000 -0.04067 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00611 0.00000
|
|
13 9PZ 0.00000 0.02357 0.00000 0.00000 -0.04238
|
|
14 10PX 0.00000 0.00000 0.14236 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 -0.09456 0.00000
|
|
16 10PZ 0.00000 0.08683 0.00000 0.00000 0.10617
|
|
17 11PX 0.00000 0.00000 -0.68467 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.71607 0.00000
|
|
19 11PZ 0.00000 -0.44011 0.00000 0.00000 -0.61244
|
|
20 12PX 0.00000 0.00000 -1.41486 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 -1.90396 0.00000
|
|
22 12PZ 0.00000 -0.19388 0.00000 0.00000 -0.87757
|
|
23 13PX 0.00000 0.00000 -1.00275 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 -0.23277 0.00000
|
|
25 13PZ 0.00000 0.41456 0.00000 0.00000 -1.04037
|
|
26 14D 0 0.00000 -2.42252 0.00000 0.00000 1.40034
|
|
27 14D+1 0.00000 0.00000 2.20327 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 3.76731 0.00000
|
|
29 14D+2 0.00000 -3.06472 0.00000 0.00000 -0.95169
|
|
30 14D-2 4.44192 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 -0.16726 0.00000 0.00000 -0.72953
|
|
32 15D+1 0.00000 0.00000 -0.87227 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 -0.39777 0.00000
|
|
34 15D+2 0.00000 -0.32694 0.00000 0.00000 0.76113
|
|
35 15D-2 -0.07258 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.16148 0.00000 0.00000 -0.04764
|
|
37 16D+1 0.00000 0.00000 -0.07342 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 -0.10116 0.00000
|
|
39 16D+2 0.00000 0.19871 0.00000 0.00000 0.00922
|
|
40 16D-2 -0.19517 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.02848 0.00000 0.00000 -0.09473
|
|
42 17D+1 0.00000 0.00000 -0.11507 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 -0.04340 0.00000
|
|
44 17D+2 0.00000 0.04015 0.00000 0.00000 0.07798
|
|
45 17D-2 -0.05910 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.20467 0.00000 0.00000 0.39873
|
|
47 18F+1 0.00000 0.00000 -0.05192 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 -2.73933 0.00000
|
|
49 18F+2 0.00000 0.44064 0.00000 0.00000 0.78434
|
|
50 18F-2 -1.75021 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 1.33227 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.41554 0.00000
|
|
53 19F 0 0.00000 0.31858 0.00000 0.00000 -0.06783
|
|
54 19F+1 0.00000 0.00000 -0.04752 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 -0.08017 0.00000
|
|
56 19F+2 0.00000 0.16788 0.00000 0.00000 0.01109
|
|
57 19F-2 -0.44904 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.21155 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 -0.23769 0.00000
|
|
60 20F 0 0.00000 -0.03613 0.00000 0.00000 0.02063
|
|
61 20F+1 0.00000 0.00000 0.01575 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 -0.01959 0.00000
|
|
63 20F+2 0.00000 0.01162 0.00000 0.00000 -0.00288
|
|
64 20F-2 0.04901 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 -0.01609 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.03694 0.00000
|
|
67 21G 0 0.00000 0.21120 0.00000 0.00000 -0.14513
|
|
68 21G+1 0.00000 0.00000 -0.08273 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.33133 0.00000
|
|
70 21G+2 0.00000 0.34333 0.00000 0.00000 -0.21991
|
|
71 21G-2 0.18333 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 -0.40983 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 -0.11773 0.00000
|
|
74 21G+4 0.00000 0.28727 0.00000 0.00000 -0.00263
|
|
75 21G-4 -0.53909 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 -0.01488 0.00000 0.00000 0.01525
|
|
77 22G+1 0.00000 0.00000 0.00830 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 -0.02197 0.00000
|
|
79 22G+2 0.00000 -0.01486 0.00000 0.00000 0.01589
|
|
80 22G-2 -0.00118 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.02290 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.02563 0.00000
|
|
83 22G+4 0.00000 0.00303 0.00000 0.00000 -0.00568
|
|
84 22G-4 0.01856 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 -0.05009 0.00000 0.00000 0.01989
|
|
86 23H+1 0.00000 0.00000 0.01494 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 0.00101 0.00000
|
|
88 23H+2 0.00000 -0.06627 0.00000 0.00000 0.02155
|
|
89 23H-2 0.02349 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.03892 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.04163 0.00000
|
|
92 23H+4 0.00000 -0.04017 0.00000 0.00000 -0.01107
|
|
93 23H-4 0.10606 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 -0.03774 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00040 0.00000
|
|
96 2 O 1S 0.00000 -0.00534 0.00000 0.00232 -0.00629
|
|
97 2S 0.00000 -0.01362 0.00000 0.01711 0.00642
|
|
98 3S 0.00000 -0.09827 0.00000 0.08222 -0.02011
|
|
99 4S 0.00000 0.47235 0.00000 -0.32542 0.11320
|
|
100 5S 0.00000 -1.32787 0.00000 1.51061 -0.63101
|
|
101 6S 0.00000 -2.82814 0.00000 1.64557 -1.21712
|
|
102 7PX -0.00816 0.00000 -0.00986 0.00000 0.00000
|
|
103 7PY 0.00000 -0.00605 0.00000 0.00321 -0.00527
|
|
104 7PZ 0.00000 0.00025 0.00000 -0.01603 -0.01004
|
|
105 8PX -0.03791 0.00000 0.00791 0.00000 0.00000
|
|
106 8PY 0.00000 -0.04927 0.00000 0.00391 -0.02037
|
|
107 8PZ 0.00000 0.02481 0.00000 -0.06138 -0.00005
|
|
108 9PX 0.17335 0.00000 -0.16199 0.00000 0.00000
|
|
109 9PY 0.00000 0.07398 0.00000 0.04942 0.03206
|
|
110 9PZ 0.00000 0.03810 0.00000 0.13054 -0.11380
|
|
111 10PX -2.31296 0.00000 1.39532 0.00000 0.00000
|
|
112 10PY 0.00000 0.66380 0.00000 -1.45542 0.49158
|
|
113 10PZ 0.00000 -1.83472 0.00000 -1.51870 0.28631
|
|
114 11PX -1.12288 0.00000 0.84214 0.00000 0.00000
|
|
115 11PY 0.00000 0.12092 0.00000 -0.50609 0.27679
|
|
116 11PZ 0.00000 -1.12531 0.00000 -0.38978 0.42487
|
|
117 12D 0 0.00000 0.00007 0.00000 -0.00323 -0.00070
|
|
118 12D+1 0.00130 0.00000 -0.00088 0.00000 0.00000
|
|
119 12D-1 0.00000 0.00289 0.00000 0.00134 -0.00258
|
|
120 12D+2 0.00000 -0.00282 0.00000 0.00380 0.00081
|
|
121 12D-2 0.00419 0.00000 -0.00301 0.00000 0.00000
|
|
122 13D 0 0.00000 -0.01589 0.00000 0.01926 0.00843
|
|
123 13D+1 -0.02283 0.00000 0.00651 0.00000 0.00000
|
|
124 13D-1 0.00000 -0.00040 0.00000 -0.01312 0.01526
|
|
125 13D+2 0.00000 0.02578 0.00000 -0.03708 0.00221
|
|
126 13D-2 -0.01642 0.00000 0.00948 0.00000 0.00000
|
|
127 14D 0 0.00000 0.01036 0.00000 -0.04196 -0.00662
|
|
128 14D+1 0.03176 0.00000 -0.01469 0.00000 0.00000
|
|
129 14D-1 0.00000 0.08290 0.00000 0.00599 -0.03676
|
|
130 14D+2 0.00000 -0.01521 0.00000 0.06989 0.01741
|
|
131 14D-2 0.05425 0.00000 -0.04496 0.00000 0.00000
|
|
132 15D 0 0.00000 -1.05900 0.00000 -0.59533 0.41367
|
|
133 15D+1 -1.18176 0.00000 0.58109 0.00000 0.00000
|
|
134 15D-1 0.00000 1.08170 0.00000 0.67511 -0.07548
|
|
135 15D+2 0.00000 0.29098 0.00000 -0.94658 0.21179
|
|
136 15D-2 1.35759 0.00000 -0.80566 0.00000 0.00000
|
|
137 16F 0 0.00000 -0.00261 0.00000 0.00086 -0.00159
|
|
138 16F+1 -0.00114 0.00000 -0.00123 0.00000 0.00000
|
|
139 16F-1 0.00000 0.00246 0.00000 0.00456 -0.00044
|
|
140 16F+2 0.00000 -0.00010 0.00000 0.00235 -0.00044
|
|
141 16F-2 0.00402 0.00000 -0.00168 0.00000 0.00000
|
|
142 16F+3 0.00462 0.00000 -0.00312 0.00000 0.00000
|
|
143 16F-3 0.00000 0.00237 0.00000 0.00061 -0.00170
|
|
144 17F 0 0.00000 0.01338 0.00000 -0.00802 0.00534
|
|
145 17F+1 0.00469 0.00000 0.00357 0.00000 0.00000
|
|
146 17F-1 0.00000 -0.01280 0.00000 -0.02366 0.00283
|
|
147 17F+2 0.00000 0.00257 0.00000 -0.01308 0.00224
|
|
148 17F-2 -0.02092 0.00000 0.00990 0.00000 0.00000
|
|
149 17F+3 -0.02380 0.00000 0.01436 0.00000 0.00000
|
|
150 17F-3 0.00000 -0.01224 0.00000 -0.00337 0.00605
|
|
151 18F 0 0.00000 -0.04256 0.00000 0.05170 -0.01968
|
|
152 18F+1 -0.05659 0.00000 -0.01521 0.00000 0.00000
|
|
153 18F-1 0.00000 0.29442 0.00000 0.21870 -0.08740
|
|
154 18F+2 0.00000 0.13404 0.00000 0.10780 -0.03162
|
|
155 18F-2 0.29959 0.00000 -0.14729 0.00000 0.00000
|
|
156 18F+3 0.30966 0.00000 -0.17796 0.00000 0.00000
|
|
157 18F-3 0.00000 0.04380 0.00000 0.07451 -0.04816
|
|
158 19G 0 0.00000 -0.00227 0.00000 -0.00227 0.00057
|
|
159 19G+1 -0.00007 0.00000 0.00110 0.00000 0.00000
|
|
160 19G-1 0.00000 -0.00326 0.00000 0.00122 0.00108
|
|
161 19G+2 0.00000 -0.00418 0.00000 -0.00220 0.00076
|
|
162 19G-2 -0.00254 0.00000 0.00056 0.00000 0.00000
|
|
163 19G+3 -0.00540 0.00000 0.00221 0.00000 0.00000
|
|
164 19G-3 0.00000 0.00126 0.00000 -0.00018 0.00021
|
|
165 19G+4 0.00000 -0.00056 0.00000 -0.00130 0.00044
|
|
166 19G-4 0.00401 0.00000 -0.00162 0.00000 0.00000
|
|
167 20G 0 0.00000 0.02163 0.00000 0.01436 -0.00611
|
|
168 20G+1 0.00294 0.00000 -0.00788 0.00000 0.00000
|
|
169 20G-1 0.00000 0.02121 0.00000 -0.00333 -0.00597
|
|
170 20G+2 0.00000 0.03604 0.00000 0.01672 -0.00757
|
|
171 20G-2 0.01939 0.00000 -0.00299 0.00000 0.00000
|
|
172 20G+3 0.04277 0.00000 -0.01781 0.00000 0.00000
|
|
173 20G-3 0.00000 -0.01354 0.00000 0.00023 -0.00067
|
|
174 20G+4 0.00000 0.00335 0.00000 0.00969 -0.00410
|
|
175 20G-4 -0.03237 0.00000 0.01455 0.00000 0.00000
|
|
176 21H 0 0.00000 0.00227 0.00000 0.00037 -0.00059
|
|
177 21H+1 0.00070 0.00000 -0.00048 0.00000 0.00000
|
|
178 21H-1 0.00000 -0.00241 0.00000 -0.00022 0.00055
|
|
179 21H+2 0.00000 0.00220 0.00000 0.00098 -0.00052
|
|
180 21H-2 -0.00009 0.00000 0.00072 0.00000 0.00000
|
|
181 21H+3 0.00265 0.00000 -0.00062 0.00000 0.00000
|
|
182 21H-3 0.00000 -0.00288 0.00000 -0.00096 0.00040
|
|
183 21H+4 0.00000 -0.00062 0.00000 0.00056 -0.00017
|
|
184 21H-4 -0.00411 0.00000 0.00146 0.00000 0.00000
|
|
185 21H+5 -0.00249 0.00000 0.00096 0.00000 0.00000
|
|
186 21H-5 0.00000 -0.00055 0.00000 -0.00093 0.00026
|
|
187 3 O 1S 0.00000 -0.00534 0.00000 -0.00232 -0.00629
|
|
188 2S 0.00000 -0.01362 0.00000 -0.01711 0.00642
|
|
189 3S 0.00000 -0.09827 0.00000 -0.08222 -0.02011
|
|
190 4S 0.00000 0.47235 0.00000 0.32542 0.11320
|
|
191 5S 0.00000 -1.32787 0.00000 -1.51061 -0.63101
|
|
192 6S 0.00000 -2.82814 0.00000 -1.64557 -1.21712
|
|
193 7PX 0.00816 0.00000 -0.00986 0.00000 0.00000
|
|
194 7PY 0.00000 0.00605 0.00000 0.00321 0.00527
|
|
195 7PZ 0.00000 0.00025 0.00000 0.01603 -0.01004
|
|
196 8PX 0.03791 0.00000 0.00791 0.00000 0.00000
|
|
197 8PY 0.00000 0.04927 0.00000 0.00391 0.02037
|
|
198 8PZ 0.00000 0.02481 0.00000 0.06138 -0.00005
|
|
199 9PX -0.17335 0.00000 -0.16199 0.00000 0.00000
|
|
200 9PY 0.00000 -0.07398 0.00000 0.04942 -0.03206
|
|
201 9PZ 0.00000 0.03810 0.00000 -0.13054 -0.11380
|
|
202 10PX 2.31296 0.00000 1.39532 0.00000 0.00000
|
|
203 10PY 0.00000 -0.66380 0.00000 -1.45542 -0.49158
|
|
204 10PZ 0.00000 -1.83472 0.00000 1.51870 0.28631
|
|
205 11PX 1.12288 0.00000 0.84214 0.00000 0.00000
|
|
206 11PY 0.00000 -0.12092 0.00000 -0.50609 -0.27679
|
|
207 11PZ 0.00000 -1.12531 0.00000 0.38978 0.42487
|
|
208 12D 0 0.00000 0.00007 0.00000 0.00323 -0.00070
|
|
209 12D+1 -0.00130 0.00000 -0.00088 0.00000 0.00000
|
|
210 12D-1 0.00000 -0.00289 0.00000 0.00134 0.00258
|
|
211 12D+2 0.00000 -0.00282 0.00000 -0.00380 0.00081
|
|
212 12D-2 0.00419 0.00000 0.00301 0.00000 0.00000
|
|
213 13D 0 0.00000 -0.01589 0.00000 -0.01926 0.00843
|
|
214 13D+1 0.02283 0.00000 0.00651 0.00000 0.00000
|
|
215 13D-1 0.00000 0.00040 0.00000 -0.01312 -0.01526
|
|
216 13D+2 0.00000 0.02578 0.00000 0.03708 0.00221
|
|
217 13D-2 -0.01642 0.00000 -0.00948 0.00000 0.00000
|
|
218 14D 0 0.00000 0.01036 0.00000 0.04196 -0.00662
|
|
219 14D+1 -0.03176 0.00000 -0.01469 0.00000 0.00000
|
|
220 14D-1 0.00000 -0.08290 0.00000 0.00599 0.03676
|
|
221 14D+2 0.00000 -0.01521 0.00000 -0.06989 0.01741
|
|
222 14D-2 0.05425 0.00000 0.04496 0.00000 0.00000
|
|
223 15D 0 0.00000 -1.05900 0.00000 0.59533 0.41367
|
|
224 15D+1 1.18176 0.00000 0.58109 0.00000 0.00000
|
|
225 15D-1 0.00000 -1.08170 0.00000 0.67511 0.07548
|
|
226 15D+2 0.00000 0.29098 0.00000 0.94658 0.21179
|
|
227 15D-2 1.35759 0.00000 0.80566 0.00000 0.00000
|
|
228 16F 0 0.00000 -0.00261 0.00000 -0.00086 -0.00159
|
|
229 16F+1 0.00114 0.00000 -0.00123 0.00000 0.00000
|
|
230 16F-1 0.00000 -0.00246 0.00000 0.00456 0.00044
|
|
231 16F+2 0.00000 -0.00010 0.00000 -0.00235 -0.00044
|
|
232 16F-2 0.00402 0.00000 0.00168 0.00000 0.00000
|
|
233 16F+3 -0.00462 0.00000 -0.00312 0.00000 0.00000
|
|
234 16F-3 0.00000 -0.00237 0.00000 0.00061 0.00170
|
|
235 17F 0 0.00000 0.01338 0.00000 0.00802 0.00534
|
|
236 17F+1 -0.00469 0.00000 0.00357 0.00000 0.00000
|
|
237 17F-1 0.00000 0.01280 0.00000 -0.02366 -0.00283
|
|
238 17F+2 0.00000 0.00257 0.00000 0.01308 0.00224
|
|
239 17F-2 -0.02092 0.00000 -0.00990 0.00000 0.00000
|
|
240 17F+3 0.02380 0.00000 0.01436 0.00000 0.00000
|
|
241 17F-3 0.00000 0.01224 0.00000 -0.00337 -0.00605
|
|
242 18F 0 0.00000 -0.04256 0.00000 -0.05170 -0.01968
|
|
243 18F+1 0.05659 0.00000 -0.01521 0.00000 0.00000
|
|
244 18F-1 0.00000 -0.29442 0.00000 0.21870 0.08740
|
|
245 18F+2 0.00000 0.13404 0.00000 -0.10780 -0.03162
|
|
246 18F-2 0.29959 0.00000 0.14729 0.00000 0.00000
|
|
247 18F+3 -0.30966 0.00000 -0.17796 0.00000 0.00000
|
|
248 18F-3 0.00000 -0.04380 0.00000 0.07451 0.04816
|
|
249 19G 0 0.00000 -0.00227 0.00000 0.00227 0.00057
|
|
250 19G+1 0.00007 0.00000 0.00110 0.00000 0.00000
|
|
251 19G-1 0.00000 0.00326 0.00000 0.00122 -0.00108
|
|
252 19G+2 0.00000 -0.00418 0.00000 0.00220 0.00076
|
|
253 19G-2 -0.00254 0.00000 -0.00056 0.00000 0.00000
|
|
254 19G+3 0.00540 0.00000 0.00221 0.00000 0.00000
|
|
255 19G-3 0.00000 -0.00126 0.00000 -0.00018 -0.00021
|
|
256 19G+4 0.00000 -0.00056 0.00000 0.00130 0.00044
|
|
257 19G-4 0.00401 0.00000 0.00162 0.00000 0.00000
|
|
258 20G 0 0.00000 0.02163 0.00000 -0.01436 -0.00611
|
|
259 20G+1 -0.00294 0.00000 -0.00788 0.00000 0.00000
|
|
260 20G-1 0.00000 -0.02121 0.00000 -0.00333 0.00597
|
|
261 20G+2 0.00000 0.03604 0.00000 -0.01672 -0.00757
|
|
262 20G-2 0.01939 0.00000 0.00299 0.00000 0.00000
|
|
263 20G+3 -0.04277 0.00000 -0.01781 0.00000 0.00000
|
|
264 20G-3 0.00000 0.01354 0.00000 0.00023 0.00067
|
|
265 20G+4 0.00000 0.00335 0.00000 -0.00969 -0.00410
|
|
266 20G-4 -0.03237 0.00000 -0.01455 0.00000 0.00000
|
|
267 21H 0 0.00000 0.00227 0.00000 -0.00037 -0.00059
|
|
268 21H+1 -0.00070 0.00000 -0.00048 0.00000 0.00000
|
|
269 21H-1 0.00000 0.00241 0.00000 -0.00022 -0.00055
|
|
270 21H+2 0.00000 0.00220 0.00000 -0.00098 -0.00052
|
|
271 21H-2 -0.00009 0.00000 -0.00072 0.00000 0.00000
|
|
272 21H+3 -0.00265 0.00000 -0.00062 0.00000 0.00000
|
|
273 21H-3 0.00000 0.00288 0.00000 -0.00096 -0.00040
|
|
274 21H+4 0.00000 -0.00062 0.00000 -0.00056 -0.00017
|
|
275 21H-4 -0.00411 0.00000 -0.00146 0.00000 0.00000
|
|
276 21H+5 0.00249 0.00000 0.00096 0.00000 0.00000
|
|
277 21H-5 0.00000 0.00055 0.00000 -0.00093 -0.00026
|
|
51 52 53 54 55
|
|
(A2)--V (A1)--V (B2)--V (B2)--V (B1)--V
|
|
Eigenvalues -- 1.17110 1.30268 1.34001 1.39201 1.41002
|
|
1 1 S 1S 0.00000 -0.00189 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.00270 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.04058 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -0.24338 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.34605 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 2.66530 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.42959 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 -0.02866
|
|
9 8PY 0.00000 0.00000 -0.03391 -0.01561 0.00000
|
|
10 8PZ 0.00000 0.02489 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.03892
|
|
12 9PY 0.00000 0.00000 0.05631 0.03618 0.00000
|
|
13 9PZ 0.00000 -0.03648 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 -0.06252
|
|
15 10PY 0.00000 0.00000 -0.05337 0.07870 0.00000
|
|
16 10PZ 0.00000 0.09435 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.40893
|
|
18 11PY 0.00000 0.00000 0.67952 -0.79260 0.00000
|
|
19 11PZ 0.00000 -0.96865 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 1.85763
|
|
21 12PY 0.00000 0.00000 3.79617 6.50336 0.00000
|
|
22 12PZ 0.00000 -1.75187 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.72817
|
|
24 13PY 0.00000 0.00000 0.47045 0.73178 0.00000
|
|
25 13PZ 0.00000 -0.60387 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 2.38831 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 -1.42234
|
|
28 14D-1 0.00000 0.00000 -1.76023 0.57172 0.00000
|
|
29 14D+2 0.00000 1.15214 0.00000 0.00000 0.00000
|
|
30 14D-2 -1.56535 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 -0.02899 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 -0.31138
|
|
33 15D-1 0.00000 0.00000 -0.12920 0.06707 0.00000
|
|
34 15D+2 0.00000 -0.39422 0.00000 0.00000 0.00000
|
|
35 15D-2 -0.07778 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 -0.05959 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.02948
|
|
38 16D-1 0.00000 0.00000 -0.06188 -0.05279 0.00000
|
|
39 16D+2 0.00000 -0.11387 0.00000 0.00000 0.00000
|
|
40 16D-2 0.04864 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 -0.01320 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 -0.02398
|
|
43 17D-1 0.00000 0.00000 -0.00787 -0.02659 0.00000
|
|
44 17D+2 0.00000 -0.02516 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00363 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 -1.24279 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.61757
|
|
48 18F-1 0.00000 0.00000 0.70477 -2.54647 0.00000
|
|
49 18F+2 0.00000 -0.06901 0.00000 0.00000 0.00000
|
|
50 18F-2 1.94890 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 -0.39808
|
|
52 18F-3 0.00000 0.00000 0.12150 -2.42326 0.00000
|
|
53 19F 0 0.00000 0.04048 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 -0.09517
|
|
55 19F-1 0.00000 0.00000 -0.36880 -0.36771 0.00000
|
|
56 19F+2 0.00000 -0.14996 0.00000 0.00000 0.00000
|
|
57 19F-2 -0.17454 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 -0.21484
|
|
59 19F-3 0.00000 0.00000 -0.13619 0.03657 0.00000
|
|
60 20F 0 0.00000 -0.01072 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.03089
|
|
62 20F-1 0.00000 0.00000 0.09704 0.03754 0.00000
|
|
63 20F+2 0.00000 0.06470 0.00000 0.00000 0.00000
|
|
64 20F-2 0.07114 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.04518
|
|
66 20F-3 0.00000 0.00000 0.03334 -0.01644 0.00000
|
|
67 21G 0 0.00000 -0.01038 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.07320
|
|
69 21G-1 0.00000 0.00000 0.12620 0.50953 0.00000
|
|
70 21G+2 0.00000 -0.07738 0.00000 0.00000 0.00000
|
|
71 21G-2 -0.18663 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.22570
|
|
73 21G-3 0.00000 0.00000 0.00572 0.15270 0.00000
|
|
74 21G+4 0.00000 -0.17458 0.00000 0.00000 0.00000
|
|
75 21G-4 0.11213 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 -0.00914 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 -0.00632
|
|
78 22G-1 0.00000 0.00000 -0.00603 -0.03778 0.00000
|
|
79 22G+2 0.00000 -0.01164 0.00000 0.00000 0.00000
|
|
80 22G-2 0.02390 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 -0.00529
|
|
82 22G-3 0.00000 0.00000 -0.00079 -0.02274 0.00000
|
|
83 22G+4 0.00000 0.00408 0.00000 0.00000 0.00000
|
|
84 22G-4 -0.00426 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.02520 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 -0.00636
|
|
87 23H-1 0.00000 0.00000 0.00267 0.00833 0.00000
|
|
88 23H+2 0.00000 0.04025 0.00000 0.00000 0.00000
|
|
89 23H-2 0.01561 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 -0.01754
|
|
91 23H-3 0.00000 0.00000 0.01391 0.03529 0.00000
|
|
92 23H+4 0.00000 0.02620 0.00000 0.00000 0.00000
|
|
93 23H-4 -0.02865 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.01582
|
|
95 23H-5 0.00000 0.00000 0.00138 0.03898 0.00000
|
|
96 2 O 1S 0.00000 0.00908 0.01614 0.00896 0.00000
|
|
97 2S 0.00000 -0.01559 -0.04229 -0.02040 0.00000
|
|
98 3S 0.00000 0.00894 -0.04780 -0.01429 0.00000
|
|
99 4S 0.00000 -0.15438 0.12043 0.05738 0.00000
|
|
100 5S 0.00000 1.31018 -0.64388 -1.08971 0.00000
|
|
101 6S 0.00000 -2.05088 -2.96970 -2.43910 0.00000
|
|
102 7PX 0.01595 0.00000 0.00000 0.00000 -0.04959
|
|
103 7PY 0.00000 0.05227 0.03710 -0.00464 0.00000
|
|
104 7PZ 0.00000 0.00837 -0.00793 -0.06188 0.00000
|
|
105 8PX 0.05273 0.00000 0.00000 0.00000 -0.01931
|
|
106 8PY 0.00000 0.12189 0.09219 -0.00036 0.00000
|
|
107 8PZ 0.00000 -0.01747 0.01140 -0.07050 0.00000
|
|
108 9PX -0.07258 0.00000 0.00000 0.00000 -0.29141
|
|
109 9PY 0.00000 -0.08967 -0.00540 0.09398 0.00000
|
|
110 9PZ 0.00000 0.13711 -0.04766 -0.22885 0.00000
|
|
111 10PX 1.28941 0.00000 0.00000 0.00000 -0.23236
|
|
112 10PY 0.00000 1.07396 1.36147 -0.30039 0.00000
|
|
113 10PZ 0.00000 0.29188 -0.32410 -2.29398 0.00000
|
|
114 11PX 0.35877 0.00000 0.00000 0.00000 -1.15622
|
|
115 11PY 0.00000 0.97728 0.21958 -0.42013 0.00000
|
|
116 11PZ 0.00000 0.43059 -0.62039 -1.26612 0.00000
|
|
117 12D 0 0.00000 0.00333 -0.00230 0.00604 0.00000
|
|
118 12D+1 0.00711 0.00000 0.00000 0.00000 -0.00240
|
|
119 12D-1 0.00000 0.00446 -0.00402 0.00079 0.00000
|
|
120 12D+2 0.00000 -0.00853 0.00234 -0.00496 0.00000
|
|
121 12D-2 0.00445 0.00000 0.00000 0.00000 -0.00865
|
|
122 13D 0 0.00000 -0.01628 -0.00099 -0.05048 0.00000
|
|
123 13D+1 -0.05281 0.00000 0.00000 0.00000 0.00877
|
|
124 13D-1 0.00000 -0.03142 0.04071 -0.00502 0.00000
|
|
125 13D+2 0.00000 0.05874 -0.03091 0.02192 0.00000
|
|
126 13D-2 -0.02897 0.00000 0.00000 0.00000 0.07054
|
|
127 14D 0 0.00000 0.03421 -0.03859 0.13291 0.00000
|
|
128 14D+1 0.11849 0.00000 0.00000 0.00000 -0.03573
|
|
129 14D-1 0.00000 0.03186 -0.07954 0.02831 0.00000
|
|
130 14D+2 0.00000 -0.21337 0.03715 -0.05881 0.00000
|
|
131 14D-2 0.09005 0.00000 0.00000 0.00000 -0.16529
|
|
132 15D 0 0.00000 0.36375 -0.12363 -2.02450 0.00000
|
|
133 15D+1 -0.41253 0.00000 0.00000 0.00000 -0.22495
|
|
134 15D-1 0.00000 -0.30471 0.99751 0.77823 0.00000
|
|
135 15D+2 0.00000 1.53388 -0.24507 -0.47895 0.00000
|
|
136 15D-2 -1.01921 0.00000 0.00000 0.00000 1.56710
|
|
137 16F 0 0.00000 0.00139 -0.00021 -0.00104 0.00000
|
|
138 16F+1 -0.00118 0.00000 0.00000 0.00000 -0.00095
|
|
139 16F-1 0.00000 -0.00274 -0.00097 0.00733 0.00000
|
|
140 16F+2 0.00000 0.00235 -0.00107 -0.00051 0.00000
|
|
141 16F-2 -0.00100 0.00000 0.00000 0.00000 0.00165
|
|
142 16F+3 -0.00366 0.00000 0.00000 0.00000 0.00086
|
|
143 16F-3 0.00000 -0.00556 -0.00210 0.00128 0.00000
|
|
144 17F 0 0.00000 -0.00773 -0.00140 0.00848 0.00000
|
|
145 17F+1 0.00823 0.00000 0.00000 0.00000 0.00303
|
|
146 17F-1 0.00000 0.01229 0.00158 -0.03782 0.00000
|
|
147 17F+2 0.00000 -0.01503 0.00137 0.00190 0.00000
|
|
148 17F-2 0.00479 0.00000 0.00000 0.00000 -0.00935
|
|
149 17F+3 0.01890 0.00000 0.00000 0.00000 -0.01011
|
|
150 17F-3 0.00000 0.03373 0.00854 -0.00744 0.00000
|
|
151 18F 0 0.00000 0.07556 0.01942 -0.05846 0.00000
|
|
152 18F+1 -0.04129 0.00000 0.00000 0.00000 -0.01986
|
|
153 18F-1 0.00000 -0.14488 0.08785 0.34523 0.00000
|
|
154 18F+2 0.00000 0.08229 0.04491 0.00811 0.00000
|
|
155 18F-2 -0.04523 0.00000 0.00000 0.00000 0.12539
|
|
156 18F+3 -0.13763 0.00000 0.00000 0.00000 0.12214
|
|
157 18F-3 0.00000 -0.19864 -0.01458 0.14199 0.00000
|
|
158 19G 0 0.00000 0.00038 -0.00280 -0.00236 0.00000
|
|
159 19G+1 0.00044 0.00000 0.00000 0.00000 -0.00121
|
|
160 19G-1 0.00000 0.00255 -0.00059 -0.00236 0.00000
|
|
161 19G+2 0.00000 0.00156 -0.00366 -0.00299 0.00000
|
|
162 19G-2 -0.00202 0.00000 0.00000 0.00000 -0.00064
|
|
163 19G+3 0.00035 0.00000 0.00000 0.00000 -0.00344
|
|
164 19G-3 0.00000 0.00235 0.00092 -0.00091 0.00000
|
|
165 19G+4 0.00000 0.00421 -0.00111 -0.00158 0.00000
|
|
166 19G-4 -0.00150 0.00000 0.00000 0.00000 0.00338
|
|
167 20G 0 0.00000 -0.00495 0.01758 0.01678 0.00000
|
|
168 20G+1 -0.00204 0.00000 0.00000 0.00000 0.00725
|
|
169 20G-1 0.00000 -0.01831 0.00554 0.01842 0.00000
|
|
170 20G+2 0.00000 -0.01318 0.02339 0.02207 0.00000
|
|
171 20G-2 0.00994 0.00000 0.00000 0.00000 0.00529
|
|
172 20G+3 -0.00385 0.00000 0.00000 0.00000 0.02283
|
|
173 20G-3 0.00000 -0.01292 -0.00525 0.00712 0.00000
|
|
174 20G+4 0.00000 -0.02339 0.00666 0.01356 0.00000
|
|
175 20G-4 0.01050 0.00000 0.00000 0.00000 -0.02024
|
|
176 21H 0 0.00000 -0.00187 0.00051 0.00104 0.00000
|
|
177 21H+1 0.00023 0.00000 0.00000 0.00000 0.00053
|
|
178 21H-1 0.00000 0.00020 -0.00083 -0.00001 0.00000
|
|
179 21H+2 0.00000 -0.00236 0.00055 0.00164 0.00000
|
|
180 21H-2 -0.00001 0.00000 0.00000 0.00000 -0.00057
|
|
181 21H+3 0.00001 0.00000 0.00000 0.00000 0.00086
|
|
182 21H-3 0.00000 0.00099 -0.00096 -0.00084 0.00000
|
|
183 21H+4 0.00000 -0.00133 -0.00024 0.00061 0.00000
|
|
184 21H-4 0.00096 0.00000 0.00000 0.00000 -0.00165
|
|
185 21H+5 0.00107 0.00000 0.00000 0.00000 -0.00114
|
|
186 21H-5 0.00000 0.00162 -0.00019 -0.00065 0.00000
|
|
187 3 O 1S 0.00000 0.00908 -0.01614 -0.00896 0.00000
|
|
188 2S 0.00000 -0.01559 0.04229 0.02040 0.00000
|
|
189 3S 0.00000 0.00894 0.04780 0.01429 0.00000
|
|
190 4S 0.00000 -0.15438 -0.12043 -0.05738 0.00000
|
|
191 5S 0.00000 1.31018 0.64388 1.08971 0.00000
|
|
192 6S 0.00000 -2.05088 2.96970 2.43910 0.00000
|
|
193 7PX -0.01595 0.00000 0.00000 0.00000 -0.04959
|
|
194 7PY 0.00000 -0.05227 0.03710 -0.00464 0.00000
|
|
195 7PZ 0.00000 0.00837 0.00793 0.06188 0.00000
|
|
196 8PX -0.05273 0.00000 0.00000 0.00000 -0.01931
|
|
197 8PY 0.00000 -0.12189 0.09219 -0.00036 0.00000
|
|
198 8PZ 0.00000 -0.01747 -0.01140 0.07050 0.00000
|
|
199 9PX 0.07258 0.00000 0.00000 0.00000 -0.29141
|
|
200 9PY 0.00000 0.08967 -0.00540 0.09398 0.00000
|
|
201 9PZ 0.00000 0.13711 0.04766 0.22885 0.00000
|
|
202 10PX -1.28941 0.00000 0.00000 0.00000 -0.23236
|
|
203 10PY 0.00000 -1.07396 1.36147 -0.30039 0.00000
|
|
204 10PZ 0.00000 0.29188 0.32410 2.29398 0.00000
|
|
205 11PX -0.35877 0.00000 0.00000 0.00000 -1.15622
|
|
206 11PY 0.00000 -0.97728 0.21958 -0.42013 0.00000
|
|
207 11PZ 0.00000 0.43059 0.62039 1.26612 0.00000
|
|
208 12D 0 0.00000 0.00333 0.00230 -0.00604 0.00000
|
|
209 12D+1 -0.00711 0.00000 0.00000 0.00000 -0.00240
|
|
210 12D-1 0.00000 -0.00446 -0.00402 0.00079 0.00000
|
|
211 12D+2 0.00000 -0.00853 -0.00234 0.00496 0.00000
|
|
212 12D-2 0.00445 0.00000 0.00000 0.00000 0.00865
|
|
213 13D 0 0.00000 -0.01628 0.00099 0.05048 0.00000
|
|
214 13D+1 0.05281 0.00000 0.00000 0.00000 0.00877
|
|
215 13D-1 0.00000 0.03142 0.04071 -0.00502 0.00000
|
|
216 13D+2 0.00000 0.05874 0.03091 -0.02192 0.00000
|
|
217 13D-2 -0.02897 0.00000 0.00000 0.00000 -0.07054
|
|
218 14D 0 0.00000 0.03421 0.03859 -0.13291 0.00000
|
|
219 14D+1 -0.11849 0.00000 0.00000 0.00000 -0.03573
|
|
220 14D-1 0.00000 -0.03186 -0.07954 0.02831 0.00000
|
|
221 14D+2 0.00000 -0.21337 -0.03715 0.05881 0.00000
|
|
222 14D-2 0.09005 0.00000 0.00000 0.00000 0.16529
|
|
223 15D 0 0.00000 0.36375 0.12363 2.02450 0.00000
|
|
224 15D+1 0.41253 0.00000 0.00000 0.00000 -0.22495
|
|
225 15D-1 0.00000 0.30471 0.99751 0.77823 0.00000
|
|
226 15D+2 0.00000 1.53388 0.24507 0.47895 0.00000
|
|
227 15D-2 -1.01921 0.00000 0.00000 0.00000 -1.56710
|
|
228 16F 0 0.00000 0.00139 0.00021 0.00104 0.00000
|
|
229 16F+1 0.00118 0.00000 0.00000 0.00000 -0.00095
|
|
230 16F-1 0.00000 0.00274 -0.00097 0.00733 0.00000
|
|
231 16F+2 0.00000 0.00235 0.00107 0.00051 0.00000
|
|
232 16F-2 -0.00100 0.00000 0.00000 0.00000 -0.00165
|
|
233 16F+3 0.00366 0.00000 0.00000 0.00000 0.00086
|
|
234 16F-3 0.00000 0.00556 -0.00210 0.00128 0.00000
|
|
235 17F 0 0.00000 -0.00773 0.00140 -0.00848 0.00000
|
|
236 17F+1 -0.00823 0.00000 0.00000 0.00000 0.00303
|
|
237 17F-1 0.00000 -0.01229 0.00158 -0.03782 0.00000
|
|
238 17F+2 0.00000 -0.01503 -0.00137 -0.00190 0.00000
|
|
239 17F-2 0.00479 0.00000 0.00000 0.00000 0.00935
|
|
240 17F+3 -0.01890 0.00000 0.00000 0.00000 -0.01011
|
|
241 17F-3 0.00000 -0.03373 0.00854 -0.00744 0.00000
|
|
242 18F 0 0.00000 0.07556 -0.01942 0.05846 0.00000
|
|
243 18F+1 0.04129 0.00000 0.00000 0.00000 -0.01986
|
|
244 18F-1 0.00000 0.14488 0.08785 0.34523 0.00000
|
|
245 18F+2 0.00000 0.08229 -0.04491 -0.00811 0.00000
|
|
246 18F-2 -0.04523 0.00000 0.00000 0.00000 -0.12539
|
|
247 18F+3 0.13763 0.00000 0.00000 0.00000 0.12214
|
|
248 18F-3 0.00000 0.19864 -0.01458 0.14199 0.00000
|
|
249 19G 0 0.00000 0.00038 0.00280 0.00236 0.00000
|
|
250 19G+1 -0.00044 0.00000 0.00000 0.00000 -0.00121
|
|
251 19G-1 0.00000 -0.00255 -0.00059 -0.00236 0.00000
|
|
252 19G+2 0.00000 0.00156 0.00366 0.00299 0.00000
|
|
253 19G-2 -0.00202 0.00000 0.00000 0.00000 0.00064
|
|
254 19G+3 -0.00035 0.00000 0.00000 0.00000 -0.00344
|
|
255 19G-3 0.00000 -0.00235 0.00092 -0.00091 0.00000
|
|
256 19G+4 0.00000 0.00421 0.00111 0.00158 0.00000
|
|
257 19G-4 -0.00150 0.00000 0.00000 0.00000 -0.00338
|
|
258 20G 0 0.00000 -0.00495 -0.01758 -0.01678 0.00000
|
|
259 20G+1 0.00204 0.00000 0.00000 0.00000 0.00725
|
|
260 20G-1 0.00000 0.01831 0.00554 0.01842 0.00000
|
|
261 20G+2 0.00000 -0.01318 -0.02339 -0.02207 0.00000
|
|
262 20G-2 0.00994 0.00000 0.00000 0.00000 -0.00529
|
|
263 20G+3 0.00385 0.00000 0.00000 0.00000 0.02283
|
|
264 20G-3 0.00000 0.01292 -0.00525 0.00712 0.00000
|
|
265 20G+4 0.00000 -0.02339 -0.00666 -0.01356 0.00000
|
|
266 20G-4 0.01050 0.00000 0.00000 0.00000 0.02024
|
|
267 21H 0 0.00000 -0.00187 -0.00051 -0.00104 0.00000
|
|
268 21H+1 -0.00023 0.00000 0.00000 0.00000 0.00053
|
|
269 21H-1 0.00000 -0.00020 -0.00083 -0.00001 0.00000
|
|
270 21H+2 0.00000 -0.00236 -0.00055 -0.00164 0.00000
|
|
271 21H-2 -0.00001 0.00000 0.00000 0.00000 0.00057
|
|
272 21H+3 -0.00001 0.00000 0.00000 0.00000 0.00086
|
|
273 21H-3 0.00000 -0.00099 -0.00096 -0.00084 0.00000
|
|
274 21H+4 0.00000 -0.00133 0.00024 -0.00061 0.00000
|
|
275 21H-4 0.00096 0.00000 0.00000 0.00000 0.00165
|
|
276 21H+5 -0.00107 0.00000 0.00000 0.00000 -0.00114
|
|
277 21H-5 0.00000 -0.00162 -0.00019 -0.00065 0.00000
|
|
56 57 58 59 60
|
|
(A2)--V (B1)--V (A1)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 1.42112 1.42451 1.43554 1.50383 1.52491
|
|
1 1 S 1S 0.00000 0.00000 -0.00744 0.00900 0.00000
|
|
2 2S 0.00000 0.00000 0.00758 -0.01494 0.00000
|
|
3 3S 0.00000 0.00000 -0.04735 0.02447 0.00000
|
|
4 4S 0.00000 0.00000 -0.00039 -0.30512 0.00000
|
|
5 5S 0.00000 0.00000 0.10395 0.88544 0.00000
|
|
6 6S 0.00000 0.00000 -1.23090 2.59091 0.00000
|
|
7 7S 0.00000 0.00000 -0.51875 -0.93614 0.00000
|
|
8 8PX 0.00000 -0.01222 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 -0.00192
|
|
10 8PZ 0.00000 0.00000 -0.02769 0.02126 0.00000
|
|
11 9PX 0.00000 0.01995 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.01940
|
|
13 9PZ 0.00000 0.00000 0.04585 -0.04730 0.00000
|
|
14 10PX 0.00000 -0.01140 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.02698
|
|
16 10PZ 0.00000 0.00000 -0.02540 0.00674 0.00000
|
|
17 11PX 0.00000 0.04706 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 -0.19736
|
|
19 11PZ 0.00000 0.00000 0.50170 -1.00600 0.00000
|
|
20 12PX 0.00000 1.75655 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 7.43781
|
|
22 12PZ 0.00000 0.00000 1.33817 0.52895 0.00000
|
|
23 13PX 0.00000 0.37438 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 -0.26908
|
|
25 13PZ 0.00000 0.00000 0.26853 0.42636 0.00000
|
|
26 14D 0 0.00000 0.00000 -0.05976 -0.32810 0.00000
|
|
27 14D+1 0.00000 -0.12298 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 -2.73795
|
|
29 14D+2 0.00000 0.00000 -0.07048 0.89899 0.00000
|
|
30 14D-2 0.94771 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 -0.76203 -0.02448 0.00000
|
|
32 15D+1 0.00000 -0.50658 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 -1.34684
|
|
34 15D+2 0.00000 0.00000 -0.17686 -0.71522 0.00000
|
|
35 15D-2 0.74810 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.01451 -0.04671 0.00000
|
|
37 16D+1 0.00000 0.03590 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 -0.04985
|
|
39 16D+2 0.00000 0.00000 0.00483 -0.14610 0.00000
|
|
40 16D-2 -0.00261 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 -0.07112 -0.00293 0.00000
|
|
42 17D+1 0.00000 -0.04261 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 -0.11773
|
|
44 17D+2 0.00000 0.00000 -0.01949 -0.05613 0.00000
|
|
45 17D-2 0.07211 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 -0.63465 0.51284 0.00000
|
|
47 18F+1 0.00000 -0.83287 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.82810
|
|
49 18F+2 0.00000 0.00000 -0.53380 0.17561 0.00000
|
|
50 18F-2 -0.60555 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 -1.60938 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 -0.87796
|
|
53 19F 0 0.00000 0.00000 0.13823 -0.38706 0.00000
|
|
54 19F+1 0.00000 0.17084 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 -0.25488
|
|
56 19F+2 0.00000 0.00000 0.10361 -0.49806 0.00000
|
|
57 19F-2 0.06878 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.10446 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.12607
|
|
60 20F 0 0.00000 0.00000 -0.03387 0.08697 0.00000
|
|
61 20F+1 0.00000 -0.04764 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.05598
|
|
63 20F+2 0.00000 0.00000 -0.02119 0.10906 0.00000
|
|
64 20F-2 -0.01339 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 -0.03953 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 -0.03803
|
|
67 21G 0 0.00000 0.00000 0.01661 0.07420 0.00000
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68 21G+1 0.00000 0.00601 0.00000 0.00000 0.00000
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69 21G-1 0.00000 0.00000 0.00000 0.00000 0.04216
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70 21G+2 0.00000 0.00000 0.06610 0.03006 0.00000
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71 21G-2 0.04772 0.00000 0.00000 0.00000 0.00000
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72 21G+3 0.00000 0.16644 0.00000 0.00000 0.00000
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73 21G-3 0.00000 0.00000 0.00000 0.00000 -0.00492
|
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74 21G+4 0.00000 0.00000 0.04431 -0.24559 0.00000
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75 21G-4 -0.03729 0.00000 0.00000 0.00000 0.00000
|
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76 22G 0 0.00000 0.00000 0.00206 0.00214 0.00000
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77 22G+1 0.00000 0.00555 0.00000 0.00000 0.00000
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78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00939
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79 22G+2 0.00000 0.00000 -0.00546 0.01163 0.00000
|
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80 22G-2 -0.00550 0.00000 0.00000 0.00000 0.00000
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81 22G+3 0.00000 -0.01029 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.01473
|
|
83 22G+4 0.00000 0.00000 0.00474 0.00592 0.00000
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84 22G-4 0.00073 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00492 0.01576 0.00000
|
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86 23H+1 0.00000 0.00037 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00526
|
|
88 23H+2 0.00000 0.00000 0.00359 0.02867 0.00000
|
|
89 23H-2 -0.00620 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00786 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00554
|
|
92 23H+4 0.00000 0.00000 -0.01149 0.05925 0.00000
|
|
93 23H-4 -0.00526 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.02145 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.01509
|
|
96 2 O 1S 0.00000 0.00000 -0.00338 0.01820 0.02884
|
|
97 2S 0.00000 0.00000 0.01683 -0.04579 -0.07529
|
|
98 3S 0.00000 0.00000 0.03889 -0.03846 -0.08844
|
|
99 4S 0.00000 0.00000 -0.10598 -0.06459 0.27806
|
|
100 5S 0.00000 0.00000 0.51390 0.49723 -1.63585
|
|
101 6S 0.00000 0.00000 0.61670 -0.66960 -4.75636
|
|
102 7PX -0.07257 -0.04110 0.00000 0.00000 0.00000
|
|
103 7PY 0.00000 0.00000 -0.02960 0.01649 0.06792
|
|
104 7PZ 0.00000 0.00000 -0.03625 -0.07657 0.01043
|
|
105 8PX -0.03715 -0.03641 0.00000 0.00000 0.00000
|
|
106 8PY 0.00000 0.00000 -0.02956 0.09757 0.09044
|
|
107 8PZ 0.00000 0.00000 -0.01234 -0.09076 -0.02247
|
|
108 9PX -0.44622 -0.18543 0.00000 0.00000 0.00000
|
|
109 9PY 0.00000 0.00000 -0.11452 -0.30564 0.20749
|
|
110 9PZ 0.00000 0.00000 -0.24737 -0.27761 0.19901
|
|
111 10PX 0.21377 -0.56991 0.00000 0.00000 0.00000
|
|
112 10PY 0.00000 0.00000 -0.22665 0.67001 1.91343
|
|
113 10PZ 0.00000 0.00000 0.34423 0.32178 -1.42248
|
|
114 11PX -0.88791 -0.68653 0.00000 0.00000 0.00000
|
|
115 11PY 0.00000 0.00000 -0.40200 0.31928 1.21287
|
|
116 11PZ 0.00000 0.00000 -0.44298 -0.74734 0.03162
|
|
117 12D 0 0.00000 0.00000 0.00881 0.00173 -0.00546
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118 12D+1 0.00568 0.00986 0.00000 0.00000 0.00000
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|
119 12D-1 0.00000 0.00000 -0.00031 -0.00942 0.00216
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|
120 12D+2 0.00000 0.00000 0.00335 -0.00111 -0.00279
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121 12D-2 -0.00759 0.00043 0.00000 0.00000 0.00000
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|
122 13D 0 0.00000 0.00000 -0.06408 -0.00411 0.03023
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|
123 13D+1 -0.03777 -0.07142 0.00000 0.00000 0.00000
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|
124 13D-1 0.00000 0.00000 -0.00108 0.06147 -0.02408
|
|
125 13D+2 0.00000 0.00000 -0.02393 0.00877 0.01530
|
|
126 13D-2 0.05737 -0.00286 0.00000 0.00000 0.00000
|
|
127 14D 0 0.00000 0.00000 0.17125 0.01185 -0.09639
|
|
128 14D+1 0.10432 0.18790 0.00000 0.00000 0.00000
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|
129 14D-1 0.00000 0.00000 0.01192 -0.27620 0.05363
|
|
130 14D+2 0.00000 0.00000 0.08209 -0.10560 -0.04920
|
|
131 14D-2 -0.14915 0.00107 0.00000 0.00000 0.00000
|
|
132 15D 0 0.00000 0.00000 -1.11383 0.17118 0.44509
|
|
133 15D+1 -0.60809 -1.39130 0.00000 0.00000 0.00000
|
|
134 15D-1 0.00000 0.00000 0.01167 1.21864 0.23833
|
|
135 15D+2 0.00000 0.00000 -0.44989 0.41836 0.78208
|
|
136 15D-2 1.07641 0.38971 0.00000 0.00000 0.00000
|
|
137 16F 0 0.00000 0.00000 -0.00040 0.00421 -0.00077
|
|
138 16F+1 0.00129 -0.00059 0.00000 0.00000 0.00000
|
|
139 16F-1 0.00000 0.00000 -0.00099 0.00210 0.00149
|
|
140 16F+2 0.00000 0.00000 -0.00023 0.00602 -0.00039
|
|
141 16F-2 -0.00004 0.00237 0.00000 0.00000 0.00000
|
|
142 16F+3 0.00123 0.00054 0.00000 0.00000 0.00000
|
|
143 16F-3 0.00000 0.00000 -0.00067 -0.00094 -0.00200
|
|
144 17F 0 0.00000 0.00000 0.00609 -0.02561 0.00144
|
|
145 17F+1 -0.00432 0.00646 0.00000 0.00000 0.00000
|
|
146 17F-1 0.00000 0.00000 -0.00228 -0.01273 -0.00396
|
|
147 17F+2 0.00000 0.00000 0.00237 -0.03834 -0.00052
|
|
148 17F-2 -0.00409 -0.01544 0.00000 0.00000 0.00000
|
|
149 17F+3 -0.00950 -0.00348 0.00000 0.00000 0.00000
|
|
150 17F-3 0.00000 0.00000 -0.00111 0.01106 0.01044
|
|
151 18F 0 0.00000 0.00000 -0.03017 0.11545 0.02428
|
|
152 18F+1 0.02173 -0.03328 0.00000 0.00000 0.00000
|
|
153 18F-1 0.00000 0.00000 0.04860 0.01494 0.05507
|
|
154 18F+2 0.00000 0.00000 0.00695 0.13684 0.07247
|
|
155 18F-2 0.03508 0.10720 0.00000 0.00000 0.00000
|
|
156 18F+3 0.07060 0.05669 0.00000 0.00000 0.00000
|
|
157 18F-3 0.00000 0.00000 0.00929 -0.04216 -0.08507
|
|
158 19G 0 0.00000 0.00000 -0.00101 -0.00230 0.00026
|
|
159 19G+1 -0.00058 -0.00014 0.00000 0.00000 0.00000
|
|
160 19G-1 0.00000 0.00000 -0.00336 0.00287 0.00104
|
|
161 19G+2 0.00000 0.00000 -0.00255 -0.00183 0.00026
|
|
162 19G-2 -0.00063 -0.00160 0.00000 0.00000 0.00000
|
|
163 19G+3 -0.00274 -0.00206 0.00000 0.00000 0.00000
|
|
164 19G-3 0.00000 0.00000 -0.00082 0.00349 0.00079
|
|
165 19G+4 0.00000 0.00000 -0.00167 0.00179 0.00017
|
|
166 19G-4 0.00209 0.00073 0.00000 0.00000 0.00000
|
|
167 20G 0 0.00000 0.00000 0.00600 0.00961 0.00110
|
|
168 20G+1 0.00342 0.00147 0.00000 0.00000 0.00000
|
|
169 20G-1 0.00000 0.00000 0.01751 -0.01587 -0.00517
|
|
170 20G+2 0.00000 0.00000 0.01402 0.00594 0.00188
|
|
171 20G-2 0.00259 0.00881 0.00000 0.00000 0.00000
|
|
172 20G+3 0.01455 0.01222 0.00000 0.00000 0.00000
|
|
173 20G-3 0.00000 0.00000 0.00315 -0.01529 -0.00770
|
|
174 20G+4 0.00000 0.00000 0.00800 -0.00823 -0.00316
|
|
175 20G-4 -0.01178 -0.00529 0.00000 0.00000 0.00000
|
|
176 21H 0 0.00000 0.00000 0.00074 -0.00052 -0.00036
|
|
177 21H+1 0.00007 0.00010 0.00000 0.00000 0.00000
|
|
178 21H-1 0.00000 0.00000 0.00007 -0.00032 -0.00037
|
|
179 21H+2 0.00000 0.00000 0.00108 -0.00079 -0.00049
|
|
180 21H-2 0.00004 -0.00007 0.00000 0.00000 0.00000
|
|
181 21H+3 0.00062 0.00040 0.00000 0.00000 0.00000
|
|
182 21H-3 0.00000 0.00000 -0.00057 -0.00015 -0.00012
|
|
183 21H+4 0.00000 0.00000 0.00049 -0.00104 -0.00036
|
|
184 21H-4 -0.00109 -0.00090 0.00000 0.00000 0.00000
|
|
185 21H+5 -0.00072 -0.00073 0.00000 0.00000 0.00000
|
|
186 21H-5 0.00000 0.00000 -0.00070 0.00081 0.00008
|
|
187 3 O 1S 0.00000 0.00000 -0.00338 0.01820 -0.02884
|
|
188 2S 0.00000 0.00000 0.01683 -0.04579 0.07529
|
|
189 3S 0.00000 0.00000 0.03889 -0.03846 0.08844
|
|
190 4S 0.00000 0.00000 -0.10598 -0.06459 -0.27806
|
|
191 5S 0.00000 0.00000 0.51390 0.49723 1.63585
|
|
192 6S 0.00000 0.00000 0.61670 -0.66960 4.75636
|
|
193 7PX 0.07257 -0.04110 0.00000 0.00000 0.00000
|
|
194 7PY 0.00000 0.00000 0.02960 -0.01649 0.06792
|
|
195 7PZ 0.00000 0.00000 -0.03625 -0.07657 -0.01043
|
|
196 8PX 0.03715 -0.03641 0.00000 0.00000 0.00000
|
|
197 8PY 0.00000 0.00000 0.02956 -0.09757 0.09044
|
|
198 8PZ 0.00000 0.00000 -0.01234 -0.09076 0.02247
|
|
199 9PX 0.44622 -0.18543 0.00000 0.00000 0.00000
|
|
200 9PY 0.00000 0.00000 0.11452 0.30564 0.20749
|
|
201 9PZ 0.00000 0.00000 -0.24737 -0.27761 -0.19901
|
|
202 10PX -0.21377 -0.56991 0.00000 0.00000 0.00000
|
|
203 10PY 0.00000 0.00000 0.22665 -0.67001 1.91343
|
|
204 10PZ 0.00000 0.00000 0.34423 0.32178 1.42248
|
|
205 11PX 0.88791 -0.68653 0.00000 0.00000 0.00000
|
|
206 11PY 0.00000 0.00000 0.40200 -0.31928 1.21287
|
|
207 11PZ 0.00000 0.00000 -0.44298 -0.74734 -0.03162
|
|
208 12D 0 0.00000 0.00000 0.00881 0.00173 0.00546
|
|
209 12D+1 -0.00568 0.00986 0.00000 0.00000 0.00000
|
|
210 12D-1 0.00000 0.00000 0.00031 0.00942 0.00216
|
|
211 12D+2 0.00000 0.00000 0.00335 -0.00111 0.00279
|
|
212 12D-2 -0.00759 -0.00043 0.00000 0.00000 0.00000
|
|
213 13D 0 0.00000 0.00000 -0.06408 -0.00411 -0.03023
|
|
214 13D+1 0.03777 -0.07142 0.00000 0.00000 0.00000
|
|
215 13D-1 0.00000 0.00000 0.00108 -0.06147 -0.02408
|
|
216 13D+2 0.00000 0.00000 -0.02393 0.00877 -0.01530
|
|
217 13D-2 0.05737 0.00286 0.00000 0.00000 0.00000
|
|
218 14D 0 0.00000 0.00000 0.17125 0.01185 0.09639
|
|
219 14D+1 -0.10432 0.18790 0.00000 0.00000 0.00000
|
|
220 14D-1 0.00000 0.00000 -0.01192 0.27620 0.05363
|
|
221 14D+2 0.00000 0.00000 0.08209 -0.10560 0.04920
|
|
222 14D-2 -0.14915 -0.00107 0.00000 0.00000 0.00000
|
|
223 15D 0 0.00000 0.00000 -1.11383 0.17118 -0.44509
|
|
224 15D+1 0.60809 -1.39130 0.00000 0.00000 0.00000
|
|
225 15D-1 0.00000 0.00000 -0.01167 -1.21864 0.23833
|
|
226 15D+2 0.00000 0.00000 -0.44989 0.41836 -0.78208
|
|
227 15D-2 1.07641 -0.38971 0.00000 0.00000 0.00000
|
|
228 16F 0 0.00000 0.00000 -0.00040 0.00421 0.00077
|
|
229 16F+1 -0.00129 -0.00059 0.00000 0.00000 0.00000
|
|
230 16F-1 0.00000 0.00000 0.00099 -0.00210 0.00149
|
|
231 16F+2 0.00000 0.00000 -0.00023 0.00602 0.00039
|
|
232 16F-2 -0.00004 -0.00237 0.00000 0.00000 0.00000
|
|
233 16F+3 -0.00123 0.00054 0.00000 0.00000 0.00000
|
|
234 16F-3 0.00000 0.00000 0.00067 0.00094 -0.00200
|
|
235 17F 0 0.00000 0.00000 0.00609 -0.02561 -0.00144
|
|
236 17F+1 0.00432 0.00646 0.00000 0.00000 0.00000
|
|
237 17F-1 0.00000 0.00000 0.00228 0.01273 -0.00396
|
|
238 17F+2 0.00000 0.00000 0.00237 -0.03834 0.00052
|
|
239 17F-2 -0.00409 0.01544 0.00000 0.00000 0.00000
|
|
240 17F+3 0.00950 -0.00348 0.00000 0.00000 0.00000
|
|
241 17F-3 0.00000 0.00000 0.00111 -0.01106 0.01044
|
|
242 18F 0 0.00000 0.00000 -0.03017 0.11545 -0.02428
|
|
243 18F+1 -0.02173 -0.03328 0.00000 0.00000 0.00000
|
|
244 18F-1 0.00000 0.00000 -0.04860 -0.01494 0.05507
|
|
245 18F+2 0.00000 0.00000 0.00695 0.13684 -0.07247
|
|
246 18F-2 0.03508 -0.10720 0.00000 0.00000 0.00000
|
|
247 18F+3 -0.07060 0.05669 0.00000 0.00000 0.00000
|
|
248 18F-3 0.00000 0.00000 -0.00929 0.04216 -0.08507
|
|
249 19G 0 0.00000 0.00000 -0.00101 -0.00230 -0.00026
|
|
250 19G+1 0.00058 -0.00014 0.00000 0.00000 0.00000
|
|
251 19G-1 0.00000 0.00000 0.00336 -0.00287 0.00104
|
|
252 19G+2 0.00000 0.00000 -0.00255 -0.00183 -0.00026
|
|
253 19G-2 -0.00063 0.00160 0.00000 0.00000 0.00000
|
|
254 19G+3 0.00274 -0.00206 0.00000 0.00000 0.00000
|
|
255 19G-3 0.00000 0.00000 0.00082 -0.00349 0.00079
|
|
256 19G+4 0.00000 0.00000 -0.00167 0.00179 -0.00017
|
|
257 19G-4 0.00209 -0.00073 0.00000 0.00000 0.00000
|
|
258 20G 0 0.00000 0.00000 0.00600 0.00961 -0.00110
|
|
259 20G+1 -0.00342 0.00147 0.00000 0.00000 0.00000
|
|
260 20G-1 0.00000 0.00000 -0.01751 0.01587 -0.00517
|
|
261 20G+2 0.00000 0.00000 0.01402 0.00594 -0.00188
|
|
262 20G-2 0.00259 -0.00881 0.00000 0.00000 0.00000
|
|
263 20G+3 -0.01455 0.01222 0.00000 0.00000 0.00000
|
|
264 20G-3 0.00000 0.00000 -0.00315 0.01529 -0.00770
|
|
265 20G+4 0.00000 0.00000 0.00800 -0.00823 0.00316
|
|
266 20G-4 -0.01178 0.00529 0.00000 0.00000 0.00000
|
|
267 21H 0 0.00000 0.00000 0.00074 -0.00052 0.00036
|
|
268 21H+1 -0.00007 0.00010 0.00000 0.00000 0.00000
|
|
269 21H-1 0.00000 0.00000 -0.00007 0.00032 -0.00037
|
|
270 21H+2 0.00000 0.00000 0.00108 -0.00079 0.00049
|
|
271 21H-2 0.00004 0.00007 0.00000 0.00000 0.00000
|
|
272 21H+3 -0.00062 0.00040 0.00000 0.00000 0.00000
|
|
273 21H-3 0.00000 0.00000 0.00057 0.00015 -0.00012
|
|
274 21H+4 0.00000 0.00000 0.00049 -0.00104 0.00036
|
|
275 21H-4 -0.00109 0.00090 0.00000 0.00000 0.00000
|
|
276 21H+5 0.00072 -0.00073 0.00000 0.00000 0.00000
|
|
277 21H-5 0.00000 0.00000 0.00070 -0.00081 0.00008
|
|
61 62 63 64 65
|
|
(B2)--V (B1)--V (A2)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 1.64829 1.87714 1.87769 1.90165 1.96594
|
|
1 1 S 1S 0.00000 0.00000 0.00000 -0.03298 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.11902 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.02154 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 1.65765 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 -7.58931 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 10.72891 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 5.07746 0.00000
|
|
8 8PX 0.00000 -0.01678 0.00000 0.00000 0.00000
|
|
9 8PY 0.06207 0.00000 0.00000 0.00000 -0.01611
|
|
10 8PZ 0.00000 0.00000 0.00000 -0.00253 0.00000
|
|
11 9PX 0.00000 0.01424 0.00000 0.00000 0.00000
|
|
12 9PY -0.11135 0.00000 0.00000 0.00000 0.02501
|
|
13 9PZ 0.00000 0.00000 0.00000 0.03372 0.00000
|
|
14 10PX 0.00000 -0.07834 0.00000 0.00000 0.00000
|
|
15 10PY 0.22037 0.00000 0.00000 0.00000 0.03198
|
|
16 10PZ 0.00000 0.00000 0.00000 0.13330 0.00000
|
|
17 11PX 0.00000 -0.00361 0.00000 0.00000 0.00000
|
|
18 11PY -4.96214 0.00000 0.00000 0.00000 -0.31596
|
|
19 11PZ 0.00000 0.00000 0.00000 0.47856 0.00000
|
|
20 12PX 0.00000 4.44029 0.00000 0.00000 0.00000
|
|
21 12PY 15.84822 0.00000 0.00000 0.00000 0.49543
|
|
22 12PZ 0.00000 0.00000 0.00000 -6.53485 0.00000
|
|
23 13PX 0.00000 -0.23813 0.00000 0.00000 0.00000
|
|
24 13PY 1.25582 0.00000 0.00000 0.00000 -0.70598
|
|
25 13PZ 0.00000 0.00000 0.00000 -0.53950 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.04538 0.00000
|
|
27 14D+1 0.00000 -1.78943 0.00000 0.00000 0.00000
|
|
28 14D-1 -7.36979 0.00000 0.00000 0.00000 4.26863
|
|
29 14D+2 0.00000 0.00000 0.00000 -3.22513 0.00000
|
|
30 14D-2 0.00000 0.00000 -3.16620 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.16397 0.00000
|
|
32 15D+1 0.00000 -0.77986 0.00000 0.00000 0.00000
|
|
33 15D-1 0.55687 0.00000 0.00000 0.00000 0.84533
|
|
34 15D+2 0.00000 0.00000 0.00000 -0.47118 0.00000
|
|
35 15D-2 0.00000 0.00000 -1.08149 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.01167 0.00000
|
|
37 16D+1 0.00000 0.04757 0.00000 0.00000 0.00000
|
|
38 16D-1 0.20848 0.00000 0.00000 0.00000 -0.05476
|
|
39 16D+2 0.00000 0.00000 0.00000 0.11357 0.00000
|
|
40 16D-2 0.00000 0.00000 0.07183 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.01662 0.00000
|
|
42 17D+1 0.00000 -0.05984 0.00000 0.00000 0.00000
|
|
43 17D-1 -0.01698 0.00000 0.00000 0.00000 0.04083
|
|
44 17D+2 0.00000 0.00000 0.00000 -0.02026 0.00000
|
|
45 17D-2 0.00000 0.00000 -0.07941 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 1.11842 0.00000
|
|
47 18F+1 0.00000 0.07595 0.00000 0.00000 0.00000
|
|
48 18F-1 0.35769 0.00000 0.00000 0.00000 -3.89348
|
|
49 18F+2 0.00000 0.00000 0.00000 1.90571 0.00000
|
|
50 18F-2 0.00000 0.00000 1.74049 0.00000 0.00000
|
|
51 18F+3 0.00000 -1.88992 0.00000 0.00000 0.00000
|
|
52 18F-3 -2.07573 0.00000 0.00000 0.00000 -1.49544
|
|
53 19F 0 0.00000 0.00000 0.00000 0.16117 0.00000
|
|
54 19F+1 0.00000 0.07682 0.00000 0.00000 0.00000
|
|
55 19F-1 -0.19430 0.00000 0.00000 0.00000 -0.66254
|
|
56 19F+2 0.00000 0.00000 0.00000 0.32466 0.00000
|
|
57 19F-2 0.00000 0.00000 0.42980 0.00000 0.00000
|
|
58 19F+3 0.00000 -0.47666 0.00000 0.00000 0.00000
|
|
59 19F-3 -0.49895 0.00000 0.00000 0.00000 -0.21989
|
|
60 20F 0 0.00000 0.00000 0.00000 -0.01250 0.00000
|
|
61 20F+1 0.00000 -0.00892 0.00000 0.00000 0.00000
|
|
62 20F-1 0.03358 0.00000 0.00000 0.00000 0.09300
|
|
63 20F+2 0.00000 0.00000 0.00000 -0.03011 0.00000
|
|
64 20F-2 0.00000 0.00000 -0.05479 0.00000 0.00000
|
|
65 20F+3 0.00000 0.07435 0.00000 0.00000 0.00000
|
|
66 20F-3 0.13283 0.00000 0.00000 0.00000 0.05013
|
|
67 21G 0 0.00000 0.00000 0.00000 -0.08416 0.00000
|
|
68 21G+1 0.00000 0.04054 0.00000 0.00000 0.00000
|
|
69 21G-1 0.58745 0.00000 0.00000 0.00000 0.67583
|
|
70 21G+2 0.00000 0.00000 0.00000 -0.32090 0.00000
|
|
71 21G-2 0.00000 0.00000 -0.13314 0.00000 0.00000
|
|
72 21G+3 0.00000 0.57885 0.00000 0.00000 0.00000
|
|
73 21G-3 0.64313 0.00000 0.00000 0.00000 0.19829
|
|
74 21G+4 0.00000 0.00000 0.00000 -0.13536 0.00000
|
|
75 21G-4 0.00000 0.00000 0.25410 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 -0.03290 0.00000
|
|
77 22G+1 0.00000 0.01445 0.00000 0.00000 0.00000
|
|
78 22G-1 -0.02906 0.00000 0.00000 0.00000 -0.03512
|
|
79 22G+2 0.00000 0.00000 0.00000 -0.00045 0.00000
|
|
80 22G-2 0.00000 0.00000 -0.00806 0.00000 0.00000
|
|
81 22G+3 0.00000 -0.00074 0.00000 0.00000 0.00000
|
|
82 22G-3 -0.02685 0.00000 0.00000 0.00000 -0.04032
|
|
83 22G+4 0.00000 0.00000 0.00000 0.06019 0.00000
|
|
84 22G-4 0.00000 0.00000 0.02560 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00774 0.00000
|
|
86 23H+1 0.00000 -0.02310 0.00000 0.00000 0.00000
|
|
87 23H-1 -0.07399 0.00000 0.00000 0.00000 -0.00035
|
|
88 23H+2 0.00000 0.00000 0.00000 -0.00785 0.00000
|
|
89 23H-2 0.00000 0.00000 -0.00420 0.00000 0.00000
|
|
90 23H+3 0.00000 -0.05351 0.00000 0.00000 0.00000
|
|
91 23H-3 -0.04949 0.00000 0.00000 0.00000 0.07124
|
|
92 23H+4 0.00000 0.00000 0.00000 -0.06242 0.00000
|
|
93 23H-4 0.00000 0.00000 -0.08372 0.00000 0.00000
|
|
94 23H+5 0.00000 0.07392 0.00000 0.00000 0.00000
|
|
95 23H-5 0.06932 0.00000 0.00000 0.00000 0.03672
|
|
96 2 O 1S 0.00772 0.00000 0.00000 0.01460 -0.00755
|
|
97 2S -0.02653 0.00000 0.00000 -0.04017 0.02889
|
|
98 3S -0.06262 0.00000 0.00000 -0.06769 0.06194
|
|
99 4S 0.52067 0.00000 0.00000 0.44199 -0.21542
|
|
100 5S -4.77421 0.00000 0.00000 -2.93509 0.38950
|
|
101 6S -6.76927 0.00000 0.00000 -5.29930 2.45019
|
|
102 7PX 0.00000 0.10199 -0.09553 0.00000 0.00000
|
|
103 7PY -0.03340 0.00000 0.00000 -0.00704 0.05889
|
|
104 7PZ 0.03083 0.00000 0.00000 -0.02520 0.08299
|
|
105 8PX 0.00000 -0.01638 0.03350 0.00000 0.00000
|
|
106 8PY -0.11000 0.00000 0.00000 -0.06902 -0.02789
|
|
107 8PZ 0.08772 0.00000 0.00000 0.03791 -0.02052
|
|
108 9PX 0.00000 1.08277 -1.07260 0.00000 0.00000
|
|
109 9PY 0.34216 0.00000 0.00000 0.14014 0.85383
|
|
110 9PZ -0.14781 0.00000 0.00000 -0.35861 0.89092
|
|
111 10PX 0.00000 -3.87770 3.64748 0.00000 0.00000
|
|
112 10PY 2.07573 0.00000 0.00000 2.73315 -3.92136
|
|
113 10PZ -1.72911 0.00000 0.00000 -0.60184 -4.09396
|
|
114 11PX 0.00000 -0.04419 0.19719 0.00000 0.00000
|
|
115 11PY 0.08820 0.00000 0.00000 0.44287 -0.16026
|
|
116 11PZ -0.25981 0.00000 0.00000 -0.06973 0.01288
|
|
117 12D 0 -0.00013 0.00000 0.00000 0.00113 -0.00139
|
|
118 12D+1 0.00000 -0.00083 -0.00029 0.00000 0.00000
|
|
119 12D-1 0.00969 0.00000 0.00000 0.00861 0.00217
|
|
120 12D+2 0.00534 0.00000 0.00000 0.00822 -0.00515
|
|
121 12D-2 0.00000 0.00177 0.00070 0.00000 0.00000
|
|
122 13D 0 -0.00088 0.00000 0.00000 -0.00291 -0.00737
|
|
123 13D+1 0.00000 -0.00203 0.00939 0.00000 0.00000
|
|
124 13D-1 -0.05127 0.00000 0.00000 -0.05246 -0.00813
|
|
125 13D+2 -0.04007 0.00000 0.00000 -0.04138 0.02920
|
|
126 13D-2 0.00000 0.00226 -0.01250 0.00000 0.00000
|
|
127 14D 0 0.02059 0.00000 0.00000 0.03223 0.02289
|
|
128 14D+1 0.00000 0.00709 -0.03104 0.00000 0.00000
|
|
129 14D-1 0.36593 0.00000 0.00000 0.25758 0.03305
|
|
130 14D+2 0.25295 0.00000 0.00000 0.23523 -0.06276
|
|
131 14D-2 0.00000 -0.00054 0.06086 0.00000 0.00000
|
|
132 15D 0 -0.53680 0.00000 0.00000 0.52309 -2.26288
|
|
133 15D+1 0.00000 -1.08941 0.94961 0.00000 0.00000
|
|
134 15D-1 -0.86760 0.00000 0.00000 -0.34308 0.90188
|
|
135 15D+2 -1.23501 0.00000 0.00000 0.09584 -1.11382
|
|
136 15D-2 0.00000 1.73155 -1.72402 0.00000 0.00000
|
|
137 16F 0 -0.00407 0.00000 0.00000 -0.00093 0.00297
|
|
138 16F+1 0.00000 0.00361 0.00343 0.00000 0.00000
|
|
139 16F-1 0.00124 0.00000 0.00000 -0.00117 -0.00178
|
|
140 16F+2 -0.00975 0.00000 0.00000 0.00754 0.00180
|
|
141 16F-2 0.00000 0.00242 0.00659 0.00000 0.00000
|
|
142 16F+3 0.00000 -0.00573 -0.00081 0.00000 0.00000
|
|
143 16F-3 0.00400 0.00000 0.00000 0.00211 0.00138
|
|
144 17F 0 0.03266 0.00000 0.00000 0.00828 -0.01012
|
|
145 17F+1 0.00000 -0.01409 -0.01322 0.00000 0.00000
|
|
146 17F-1 -0.00264 0.00000 0.00000 0.01075 -0.00890
|
|
147 17F+2 0.06476 0.00000 0.00000 -0.01762 -0.00750
|
|
148 17F-2 0.00000 -0.02098 -0.01560 0.00000 0.00000
|
|
149 17F+3 0.00000 0.01301 0.01549 0.00000 0.00000
|
|
150 17F-3 -0.03476 0.00000 0.00000 -0.01709 -0.01125
|
|
151 18F 0 -0.13600 0.00000 0.00000 0.06212 0.00327
|
|
152 18F+1 0.00000 0.04435 0.06954 0.00000 0.00000
|
|
153 18F-1 0.10430 0.00000 0.00000 -0.07773 0.31015
|
|
154 18F+2 -0.26214 0.00000 0.00000 0.20914 0.04312
|
|
155 18F-2 0.00000 0.28320 -0.07492 0.00000 0.00000
|
|
156 18F+3 0.00000 0.13534 -0.23879 0.00000 0.00000
|
|
157 18F-3 0.19465 0.00000 0.00000 -0.03208 0.24362
|
|
158 19G 0 0.00152 0.00000 0.00000 0.00147 -0.00436
|
|
159 19G+1 0.00000 -0.00196 0.00118 0.00000 0.00000
|
|
160 19G-1 -0.00509 0.00000 0.00000 -0.00040 -0.00342
|
|
161 19G+2 0.00245 0.00000 0.00000 0.00281 -0.00601
|
|
162 19G-2 0.00000 -0.00227 0.00142 0.00000 0.00000
|
|
163 19G+3 0.00000 -0.00679 0.00722 0.00000 0.00000
|
|
164 19G-3 -0.00759 0.00000 0.00000 -0.00408 -0.00133
|
|
165 19G+4 -0.00494 0.00000 0.00000 -0.00193 -0.00261
|
|
166 19G-4 0.00000 0.00540 -0.00614 0.00000 0.00000
|
|
167 20G 0 -0.00378 0.00000 0.00000 -0.00511 0.02827
|
|
168 20G+1 0.00000 0.01318 -0.00774 0.00000 0.00000
|
|
169 20G-1 0.02496 0.00000 0.00000 -0.00428 0.02697
|
|
170 20G+2 -0.00875 0.00000 0.00000 -0.01116 0.04046
|
|
171 20G-2 0.00000 0.01527 -0.01016 0.00000 0.00000
|
|
172 20G+3 0.00000 0.04692 -0.04684 0.00000 0.00000
|
|
173 20G-3 0.03692 0.00000 0.00000 0.01199 0.01128
|
|
174 20G+4 0.02509 0.00000 0.00000 0.00517 0.02287
|
|
175 20G-4 0.00000 -0.03618 0.04081 0.00000 0.00000
|
|
176 21H 0 -0.00079 0.00000 0.00000 0.00057 0.00134
|
|
177 21H+1 0.00000 0.00073 -0.00074 0.00000 0.00000
|
|
178 21H-1 0.00059 0.00000 0.00000 0.00068 -0.00030
|
|
179 21H+2 -0.00089 0.00000 0.00000 0.00051 0.00226
|
|
180 21H-2 0.00000 -0.00087 0.00068 0.00000 0.00000
|
|
181 21H+3 0.00000 0.00160 -0.00214 0.00000 0.00000
|
|
182 21H-3 0.00132 0.00000 0.00000 0.00075 -0.00144
|
|
183 21H+4 0.00066 0.00000 0.00000 0.00065 0.00113
|
|
184 21H-4 0.00000 -0.00343 0.00441 0.00000 0.00000
|
|
185 21H+5 0.00000 -0.00271 0.00289 0.00000 0.00000
|
|
186 21H-5 -0.00015 0.00000 0.00000 0.00032 -0.00125
|
|
187 3 O 1S -0.00772 0.00000 0.00000 0.01460 0.00755
|
|
188 2S 0.02653 0.00000 0.00000 -0.04017 -0.02889
|
|
189 3S 0.06262 0.00000 0.00000 -0.06769 -0.06194
|
|
190 4S -0.52067 0.00000 0.00000 0.44199 0.21542
|
|
191 5S 4.77421 0.00000 0.00000 -2.93509 -0.38950
|
|
192 6S 6.76927 0.00000 0.00000 -5.29930 -2.45019
|
|
193 7PX 0.00000 0.10199 0.09553 0.00000 0.00000
|
|
194 7PY -0.03340 0.00000 0.00000 0.00704 0.05889
|
|
195 7PZ -0.03083 0.00000 0.00000 -0.02520 -0.08299
|
|
196 8PX 0.00000 -0.01638 -0.03350 0.00000 0.00000
|
|
197 8PY -0.11000 0.00000 0.00000 0.06902 -0.02789
|
|
198 8PZ -0.08772 0.00000 0.00000 0.03791 0.02052
|
|
199 9PX 0.00000 1.08277 1.07260 0.00000 0.00000
|
|
200 9PY 0.34216 0.00000 0.00000 -0.14014 0.85383
|
|
201 9PZ 0.14781 0.00000 0.00000 -0.35861 -0.89092
|
|
202 10PX 0.00000 -3.87770 -3.64748 0.00000 0.00000
|
|
203 10PY 2.07573 0.00000 0.00000 -2.73315 -3.92136
|
|
204 10PZ 1.72911 0.00000 0.00000 -0.60184 4.09396
|
|
205 11PX 0.00000 -0.04419 -0.19719 0.00000 0.00000
|
|
206 11PY 0.08820 0.00000 0.00000 -0.44287 -0.16026
|
|
207 11PZ 0.25981 0.00000 0.00000 -0.06973 -0.01288
|
|
208 12D 0 0.00013 0.00000 0.00000 0.00113 0.00139
|
|
209 12D+1 0.00000 -0.00083 0.00029 0.00000 0.00000
|
|
210 12D-1 0.00969 0.00000 0.00000 -0.00861 0.00217
|
|
211 12D+2 -0.00534 0.00000 0.00000 0.00822 0.00515
|
|
212 12D-2 0.00000 -0.00177 0.00070 0.00000 0.00000
|
|
213 13D 0 0.00088 0.00000 0.00000 -0.00291 0.00737
|
|
214 13D+1 0.00000 -0.00203 -0.00939 0.00000 0.00000
|
|
215 13D-1 -0.05127 0.00000 0.00000 0.05246 -0.00813
|
|
216 13D+2 0.04007 0.00000 0.00000 -0.04138 -0.02920
|
|
217 13D-2 0.00000 -0.00226 -0.01250 0.00000 0.00000
|
|
218 14D 0 -0.02059 0.00000 0.00000 0.03223 -0.02289
|
|
219 14D+1 0.00000 0.00709 0.03104 0.00000 0.00000
|
|
220 14D-1 0.36593 0.00000 0.00000 -0.25758 0.03305
|
|
221 14D+2 -0.25295 0.00000 0.00000 0.23523 0.06276
|
|
222 14D-2 0.00000 0.00054 0.06086 0.00000 0.00000
|
|
223 15D 0 0.53680 0.00000 0.00000 0.52309 2.26288
|
|
224 15D+1 0.00000 -1.08941 -0.94961 0.00000 0.00000
|
|
225 15D-1 -0.86760 0.00000 0.00000 0.34308 0.90188
|
|
226 15D+2 1.23501 0.00000 0.00000 0.09584 1.11382
|
|
227 15D-2 0.00000 -1.73155 -1.72402 0.00000 0.00000
|
|
228 16F 0 0.00407 0.00000 0.00000 -0.00093 -0.00297
|
|
229 16F+1 0.00000 0.00361 -0.00343 0.00000 0.00000
|
|
230 16F-1 0.00124 0.00000 0.00000 0.00117 -0.00178
|
|
231 16F+2 0.00975 0.00000 0.00000 0.00754 -0.00180
|
|
232 16F-2 0.00000 -0.00242 0.00659 0.00000 0.00000
|
|
233 16F+3 0.00000 -0.00573 0.00081 0.00000 0.00000
|
|
234 16F-3 0.00400 0.00000 0.00000 -0.00211 0.00138
|
|
235 17F 0 -0.03266 0.00000 0.00000 0.00828 0.01012
|
|
236 17F+1 0.00000 -0.01409 0.01322 0.00000 0.00000
|
|
237 17F-1 -0.00264 0.00000 0.00000 -0.01075 -0.00890
|
|
238 17F+2 -0.06476 0.00000 0.00000 -0.01762 0.00750
|
|
239 17F-2 0.00000 0.02098 -0.01560 0.00000 0.00000
|
|
240 17F+3 0.00000 0.01301 -0.01549 0.00000 0.00000
|
|
241 17F-3 -0.03476 0.00000 0.00000 0.01709 -0.01125
|
|
242 18F 0 0.13600 0.00000 0.00000 0.06212 -0.00327
|
|
243 18F+1 0.00000 0.04435 -0.06954 0.00000 0.00000
|
|
244 18F-1 0.10430 0.00000 0.00000 0.07773 0.31015
|
|
245 18F+2 0.26214 0.00000 0.00000 0.20914 -0.04312
|
|
246 18F-2 0.00000 -0.28320 -0.07492 0.00000 0.00000
|
|
247 18F+3 0.00000 0.13534 0.23879 0.00000 0.00000
|
|
248 18F-3 0.19465 0.00000 0.00000 0.03208 0.24362
|
|
249 19G 0 -0.00152 0.00000 0.00000 0.00147 0.00436
|
|
250 19G+1 0.00000 -0.00196 -0.00118 0.00000 0.00000
|
|
251 19G-1 -0.00509 0.00000 0.00000 0.00040 -0.00342
|
|
252 19G+2 -0.00245 0.00000 0.00000 0.00281 0.00601
|
|
253 19G-2 0.00000 0.00227 0.00142 0.00000 0.00000
|
|
254 19G+3 0.00000 -0.00679 -0.00722 0.00000 0.00000
|
|
255 19G-3 -0.00759 0.00000 0.00000 0.00408 -0.00133
|
|
256 19G+4 0.00494 0.00000 0.00000 -0.00193 0.00261
|
|
257 19G-4 0.00000 -0.00540 -0.00614 0.00000 0.00000
|
|
258 20G 0 0.00378 0.00000 0.00000 -0.00511 -0.02827
|
|
259 20G+1 0.00000 0.01318 0.00774 0.00000 0.00000
|
|
260 20G-1 0.02496 0.00000 0.00000 0.00428 0.02697
|
|
261 20G+2 0.00875 0.00000 0.00000 -0.01116 -0.04046
|
|
262 20G-2 0.00000 -0.01527 -0.01016 0.00000 0.00000
|
|
263 20G+3 0.00000 0.04692 0.04684 0.00000 0.00000
|
|
264 20G-3 0.03692 0.00000 0.00000 -0.01199 0.01128
|
|
265 20G+4 -0.02509 0.00000 0.00000 0.00517 -0.02287
|
|
266 20G-4 0.00000 0.03618 0.04081 0.00000 0.00000
|
|
267 21H 0 0.00079 0.00000 0.00000 0.00057 -0.00134
|
|
268 21H+1 0.00000 0.00073 0.00074 0.00000 0.00000
|
|
269 21H-1 0.00059 0.00000 0.00000 -0.00068 -0.00030
|
|
270 21H+2 0.00089 0.00000 0.00000 0.00051 -0.00226
|
|
271 21H-2 0.00000 0.00087 0.00068 0.00000 0.00000
|
|
272 21H+3 0.00000 0.00160 0.00214 0.00000 0.00000
|
|
273 21H-3 0.00132 0.00000 0.00000 -0.00075 -0.00144
|
|
274 21H+4 -0.00066 0.00000 0.00000 0.00065 -0.00113
|
|
275 21H-4 0.00000 0.00343 0.00441 0.00000 0.00000
|
|
276 21H+5 0.00000 -0.00271 -0.00289 0.00000 0.00000
|
|
277 21H-5 -0.00015 0.00000 0.00000 -0.00032 -0.00125
|
|
66 67 68 69 70
|
|
(A1)--V (A1)--V (B1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 2.00514 2.06677 2.08194 2.11194 2.15460
|
|
1 1 S 1S -0.00092 -0.02088 0.00000 0.00000 -0.00402
|
|
2 2S 0.00168 0.02134 0.00000 0.00000 -0.00905
|
|
3 3S -0.00898 -0.15356 0.00000 0.00000 -0.06879
|
|
4 4S -0.02958 0.10768 0.00000 0.00000 -0.20713
|
|
5 5S -0.15578 -6.48076 0.00000 0.00000 -1.58971
|
|
6 6S 1.27165 24.36335 0.00000 0.00000 8.74138
|
|
7 7S 0.34526 8.09757 0.00000 0.00000 2.77058
|
|
8 8PX 0.00000 0.00000 -0.00321 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 -0.04901 0.00000
|
|
10 8PZ -0.00848 0.03494 0.00000 0.00000 0.02251
|
|
11 9PX 0.00000 0.00000 0.00311 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 -0.02668 0.00000
|
|
13 9PZ 0.00433 0.00879 0.00000 0.00000 -0.00557
|
|
14 10PX 0.00000 0.00000 -0.01501 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 -0.98272 0.00000
|
|
16 10PZ -0.03710 0.54981 0.00000 0.00000 0.25709
|
|
17 11PX 0.00000 0.00000 -0.02957 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 5.56659 0.00000
|
|
19 11PZ -0.23580 -3.06881 0.00000 0.00000 -1.40581
|
|
20 12PX 0.00000 0.00000 1.22380 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 13.61233 0.00000
|
|
22 12PZ 2.83774 -7.74032 0.00000 0.00000 -4.31712
|
|
23 13PX 0.00000 0.00000 -0.03020 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.89300 0.00000
|
|
25 13PZ -0.01309 -0.70697 0.00000 0.00000 -0.25544
|
|
26 14D 0 -2.61382 -1.61966 0.00000 0.00000 0.98043
|
|
27 14D+1 0.00000 0.00000 -0.41859 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 -4.26173 0.00000
|
|
29 14D+2 -1.54354 -4.83729 0.00000 0.00000 -0.70094
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 -0.78242 -0.93175 0.00000 0.00000 0.03873
|
|
32 15D+1 0.00000 0.00000 -0.22094 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 -3.42186 0.00000
|
|
34 15D+2 -0.60321 -3.22951 0.00000 0.00000 -0.92321
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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37 16D+1 0.00000 0.00000 -0.00528 0.00000 0.00000
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38 16D-1 0.00000 0.00000 0.00000 0.20007 0.00000
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39 16D+2 0.00933 0.24812 0.00000 0.00000 0.10961
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40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 17D 0 -0.05257 -0.03987 0.00000 0.00000 0.00732
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42 17D+1 0.00000 0.00000 -0.01919 0.00000 0.00000
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43 17D-1 0.00000 0.00000 0.00000 -0.05629 0.00000
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44 17D+2 -0.03504 -0.09097 0.00000 0.00000 -0.00118
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48 18F-1 0.00000 0.00000 0.00000 0.12200 0.00000
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49 18F+2 -0.28232 1.12161 0.00000 0.00000 -0.07623
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50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 18F+3 0.00000 0.00000 -0.54089 0.00000 0.00000
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52 18F-3 0.00000 0.00000 0.00000 -0.20400 0.00000
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53 19F 0 0.06180 0.86093 0.00000 0.00000 -0.64621
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54 19F+1 0.00000 0.00000 -0.44304 0.00000 0.00000
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55 19F-1 0.00000 0.00000 0.00000 0.52519 0.00000
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56 19F+2 -0.13504 1.03734 0.00000 0.00000 1.00675
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57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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58 19F+3 0.00000 0.00000 -0.28610 0.00000 0.00000
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59 19F-3 0.00000 0.00000 0.00000 -1.05644 0.00000
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60 20F 0 0.01670 -0.00419 0.00000 0.00000 0.10743
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61 20F+1 0.00000 0.00000 0.05550 0.00000 0.00000
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62 20F-1 0.00000 0.00000 0.00000 -0.02642 0.00000
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63 20F+2 0.04240 0.03883 0.00000 0.00000 -0.06531
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64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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65 20F+3 0.00000 0.00000 0.03209 0.00000 0.00000
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66 20F-3 0.00000 0.00000 0.00000 -0.02277 0.00000
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67 21G 0 0.79031 -0.20435 0.00000 0.00000 0.14298
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68 21G+1 0.00000 0.00000 0.86277 0.00000 0.00000
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69 21G-1 0.00000 0.00000 0.00000 -0.17381 0.00000
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70 21G+2 0.14930 0.32469 0.00000 0.00000 -0.51199
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71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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72 21G+3 0.00000 0.00000 -0.04149 0.00000 0.00000
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73 21G-3 0.00000 0.00000 0.00000 0.25066 0.00000
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74 21G+4 0.06378 0.32020 0.00000 0.00000 0.21735
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75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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76 22G 0 -0.08688 0.00030 0.00000 0.00000 -0.06084
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77 22G+1 0.00000 0.00000 -0.13437 0.00000 0.00000
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78 22G-1 0.00000 0.00000 0.00000 0.09031 0.00000
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79 22G+2 0.05092 -0.07564 0.00000 0.00000 0.02272
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80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 22G+3 0.00000 0.00000 0.03331 0.00000 0.00000
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82 22G-3 0.00000 0.00000 0.00000 0.09025 0.00000
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83 22G+4 0.02206 0.05204 0.00000 0.00000 -0.01650
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84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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85 23H 0 -0.04768 -0.04329 0.00000 0.00000 0.02296
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86 23H+1 0.00000 0.00000 -0.00510 0.00000 0.00000
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87 23H-1 0.00000 0.00000 0.00000 -0.01875 0.00000
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88 23H+2 -0.05195 -0.05826 0.00000 0.00000 0.02236
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89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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90 23H+3 0.00000 0.00000 -0.01043 0.00000 0.00000
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91 23H-3 0.00000 0.00000 0.00000 -0.02125 0.00000
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|
92 23H+4 -0.00189 -0.04187 0.00000 0.00000 0.00670
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|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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94 23H+5 0.00000 0.00000 0.02050 0.00000 0.00000
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|
95 23H-5 0.00000 0.00000 0.00000 -0.00995 0.00000
|
|
96 2 O 1S 0.00442 0.03422 0.00000 0.03174 0.00851
|
|
97 2S -0.01676 -0.10363 0.00000 -0.09659 -0.02514
|
|
98 3S -0.03408 -0.18197 0.00000 -0.17235 -0.04475
|
|
99 4S 0.10123 0.84145 0.00000 0.74339 0.21744
|
|
100 5S -0.07863 -2.59310 0.00000 -1.56357 -0.41137
|
|
101 6S -0.71551 -13.36787 0.00000 -13.08694 -5.06631
|
|
102 7PX 0.00000 0.00000 0.01402 0.00000 0.00000
|
|
103 7PY 0.04007 -0.03174 0.00000 -0.04326 -0.03883
|
|
104 7PZ 0.05827 0.03852 0.00000 0.03152 0.00460
|
|
105 8PX 0.00000 0.00000 -0.01206 0.00000 0.00000
|
|
106 8PY 0.00320 -0.00775 0.00000 0.00004 -0.00058
|
|
107 8PZ -0.03503 0.01160 0.00000 -0.01113 0.01867
|
|
108 9PX 0.00000 0.00000 0.20293 0.00000 0.00000
|
|
109 9PY 0.32025 -0.64525 0.00000 -0.93196 -0.53379
|
|
110 9PZ 0.77087 0.60986 0.00000 0.61196 0.02773
|
|
111 10PX 0.00000 0.00000 -0.93499 0.00000 0.00000
|
|
112 10PY -1.12476 7.34963 0.00000 7.71597 3.68152
|
|
113 10PZ -2.82832 -5.55366 0.00000 -4.36696 -0.82844
|
|
114 11PX 0.00000 0.00000 -0.07717 0.00000 0.00000
|
|
115 11PY -0.03060 1.49286 0.00000 1.73352 0.70315
|
|
116 11PZ -0.32717 -0.91360 0.00000 -1.02042 -0.17460
|
|
117 12D 0 -0.00099 -0.00120 0.00000 0.00591 0.00538
|
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118 12D+1 0.00000 0.00000 0.00421 0.00000 0.00000
|
|
119 12D-1 -0.00202 0.01052 0.00000 0.01052 0.00811
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|
120 12D+2 0.00131 0.00892 0.00000 0.00640 -0.00264
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121 12D-2 0.00000 0.00000 0.00168 0.00000 0.00000
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122 13D 0 0.00079 0.00351 0.00000 -0.02665 -0.01785
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123 13D+1 0.00000 0.00000 -0.01172 0.00000 0.00000
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|
124 13D-1 0.01390 -0.06803 0.00000 -0.06161 -0.03375
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|
125 13D+2 -0.01359 -0.05469 0.00000 -0.05391 -0.00121
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126 13D-2 0.00000 0.00000 -0.00402 0.00000 0.00000
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|
127 14D 0 0.00506 -0.01529 0.00000 0.11106 0.08434
|
|
128 14D+1 0.00000 0.00000 0.07813 0.00000 0.00000
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|
129 14D-1 -0.07166 0.24571 0.00000 0.17628 0.15280
|
|
130 14D+2 0.02741 0.20031 0.00000 0.12474 -0.04477
|
|
131 14D-2 0.00000 0.00000 0.02056 0.00000 0.00000
|
|
132 15D 0 -1.17370 -0.07897 0.00000 0.40296 0.56286
|
|
133 15D+1 0.00000 0.00000 -0.45879 0.00000 0.00000
|
|
134 15D-1 1.15318 2.63933 0.00000 2.38580 0.47536
|
|
135 15D+2 -0.68143 1.66873 0.00000 2.19004 1.33034
|
|
136 15D-2 0.00000 0.00000 0.39166 0.00000 0.00000
|
|
137 16F 0 -0.00699 0.00029 0.00000 -0.00054 0.00562
|
|
138 16F+1 0.00000 0.00000 -0.00528 0.00000 0.00000
|
|
139 16F-1 -0.00553 -0.00005 0.00000 -0.00399 -0.00178
|
|
140 16F+2 0.00593 -0.00872 0.00000 -0.00039 0.00172
|
|
141 16F-2 0.00000 0.00000 -0.01095 0.00000 0.00000
|
|
142 16F+3 0.00000 0.00000 0.00879 0.00000 0.00000
|
|
143 16F-3 0.00278 -0.00442 0.00000 0.00890 0.00988
|
|
144 17F 0 0.02858 -0.00765 0.00000 -0.00699 -0.02351
|
|
145 17F+1 0.00000 0.00000 0.02462 0.00000 0.00000
|
|
146 17F-1 0.00815 -0.00654 0.00000 0.01288 0.01165
|
|
147 17F+2 -0.02804 0.02384 0.00000 -0.01753 -0.01124
|
|
148 17F-2 0.00000 0.00000 0.03762 0.00000 0.00000
|
|
149 17F+3 0.00000 0.00000 -0.03596 0.00000 0.00000
|
|
150 17F-3 -0.01478 0.02273 0.00000 -0.02092 -0.02828
|
|
151 18F 0 -0.16787 0.27385 0.00000 0.32656 0.22375
|
|
152 18F+1 0.00000 0.00000 -0.13033 0.00000 0.00000
|
|
153 18F-1 0.16148 0.27505 0.00000 -0.03929 -0.12555
|
|
154 18F+2 0.17884 0.36045 0.00000 0.53830 0.19769
|
|
155 18F-2 0.00000 0.00000 -0.12052 0.00000 0.00000
|
|
156 18F+3 0.00000 0.00000 0.21127 0.00000 0.00000
|
|
157 18F-3 0.10151 -0.35764 0.00000 -0.26002 0.00348
|
|
158 19G 0 -0.00446 -0.00486 0.00000 -0.00322 0.00129
|
|
159 19G+1 0.00000 0.00000 -0.00105 0.00000 0.00000
|
|
160 19G-1 -0.00466 0.00203 0.00000 0.00575 0.00163
|
|
161 19G+2 -0.00526 -0.00666 0.00000 -0.00403 0.00147
|
|
162 19G-2 0.00000 0.00000 -0.00364 0.00000 0.00000
|
|
163 19G+3 0.00000 0.00000 -0.00304 0.00000 0.00000
|
|
164 19G-3 0.00037 0.00662 0.00000 0.01072 0.00432
|
|
165 19G+4 -0.00136 0.00214 0.00000 0.00783 0.00576
|
|
166 19G-4 0.00000 0.00000 -0.00077 0.00000 0.00000
|
|
167 20G 0 0.02829 0.04062 0.00000 0.02483 -0.00722
|
|
168 20G+1 0.00000 0.00000 0.00478 0.00000 0.00000
|
|
169 20G-1 0.03014 -0.01780 0.00000 -0.04785 -0.01626
|
|
170 20G+2 0.03668 0.05359 0.00000 0.02910 -0.00862
|
|
171 20G-2 0.00000 0.00000 0.02110 0.00000 0.00000
|
|
172 20G+3 0.00000 0.00000 0.01820 0.00000 0.00000
|
|
173 20G-3 -0.00489 -0.05540 0.00000 -0.08017 -0.02946
|
|
174 20G+4 0.00901 -0.02095 0.00000 -0.05691 -0.03448
|
|
175 20G-4 0.00000 0.00000 0.00075 0.00000 0.00000
|
|
176 21H 0 0.00290 0.00099 0.00000 -0.00046 -0.00075
|
|
177 21H+1 0.00000 0.00000 0.00096 0.00000 0.00000
|
|
178 21H-1 -0.00245 -0.00357 0.00000 -0.00378 0.00061
|
|
179 21H+2 0.00249 0.00054 0.00000 -0.00160 -0.00103
|
|
180 21H-2 0.00000 0.00000 -0.00053 0.00000 0.00000
|
|
181 21H+3 0.00000 0.00000 0.00173 0.00000 0.00000
|
|
182 21H-3 -0.00185 -0.00381 0.00000 -0.00352 0.00052
|
|
183 21H+4 0.00040 -0.00288 0.00000 -0.00499 -0.00183
|
|
184 21H-4 0.00000 0.00000 -0.00128 0.00000 0.00000
|
|
185 21H+5 0.00000 0.00000 0.00100 0.00000 0.00000
|
|
186 21H-5 -0.00028 0.00049 0.00000 0.00283 0.00268
|
|
187 3 O 1S 0.00442 0.03422 0.00000 -0.03174 0.00851
|
|
188 2S -0.01676 -0.10363 0.00000 0.09659 -0.02514
|
|
189 3S -0.03408 -0.18197 0.00000 0.17235 -0.04475
|
|
190 4S 0.10123 0.84145 0.00000 -0.74339 0.21744
|
|
191 5S -0.07863 -2.59310 0.00000 1.56357 -0.41137
|
|
192 6S -0.71551 -13.36787 0.00000 13.08694 -5.06631
|
|
193 7PX 0.00000 0.00000 0.01402 0.00000 0.00000
|
|
194 7PY -0.04007 0.03174 0.00000 -0.04326 0.03883
|
|
195 7PZ 0.05827 0.03852 0.00000 -0.03152 0.00460
|
|
196 8PX 0.00000 0.00000 -0.01206 0.00000 0.00000
|
|
197 8PY -0.00320 0.00775 0.00000 0.00004 0.00058
|
|
198 8PZ -0.03503 0.01160 0.00000 0.01113 0.01867
|
|
199 9PX 0.00000 0.00000 0.20293 0.00000 0.00000
|
|
200 9PY -0.32025 0.64525 0.00000 -0.93196 0.53379
|
|
201 9PZ 0.77087 0.60986 0.00000 -0.61196 0.02773
|
|
202 10PX 0.00000 0.00000 -0.93499 0.00000 0.00000
|
|
203 10PY 1.12476 -7.34963 0.00000 7.71597 -3.68152
|
|
204 10PZ -2.82832 -5.55366 0.00000 4.36696 -0.82844
|
|
205 11PX 0.00000 0.00000 -0.07717 0.00000 0.00000
|
|
206 11PY 0.03060 -1.49286 0.00000 1.73352 -0.70315
|
|
207 11PZ -0.32717 -0.91360 0.00000 1.02042 -0.17460
|
|
208 12D 0 -0.00099 -0.00120 0.00000 -0.00591 0.00538
|
|
209 12D+1 0.00000 0.00000 0.00421 0.00000 0.00000
|
|
210 12D-1 0.00202 -0.01052 0.00000 0.01052 -0.00811
|
|
211 12D+2 0.00131 0.00892 0.00000 -0.00640 -0.00264
|
|
212 12D-2 0.00000 0.00000 -0.00168 0.00000 0.00000
|
|
213 13D 0 0.00079 0.00351 0.00000 0.02665 -0.01785
|
|
214 13D+1 0.00000 0.00000 -0.01172 0.00000 0.00000
|
|
215 13D-1 -0.01390 0.06803 0.00000 -0.06161 0.03375
|
|
216 13D+2 -0.01359 -0.05469 0.00000 0.05391 -0.00121
|
|
217 13D-2 0.00000 0.00000 0.00402 0.00000 0.00000
|
|
218 14D 0 0.00506 -0.01529 0.00000 -0.11106 0.08434
|
|
219 14D+1 0.00000 0.00000 0.07813 0.00000 0.00000
|
|
220 14D-1 0.07166 -0.24571 0.00000 0.17628 -0.15280
|
|
221 14D+2 0.02741 0.20031 0.00000 -0.12474 -0.04477
|
|
222 14D-2 0.00000 0.00000 -0.02056 0.00000 0.00000
|
|
223 15D 0 -1.17370 -0.07897 0.00000 -0.40296 0.56286
|
|
224 15D+1 0.00000 0.00000 -0.45879 0.00000 0.00000
|
|
225 15D-1 -1.15318 -2.63933 0.00000 2.38580 -0.47536
|
|
226 15D+2 -0.68143 1.66873 0.00000 -2.19004 1.33034
|
|
227 15D-2 0.00000 0.00000 -0.39166 0.00000 0.00000
|
|
228 16F 0 -0.00699 0.00029 0.00000 0.00054 0.00562
|
|
229 16F+1 0.00000 0.00000 -0.00528 0.00000 0.00000
|
|
230 16F-1 0.00553 0.00005 0.00000 -0.00399 0.00178
|
|
231 16F+2 0.00593 -0.00872 0.00000 0.00039 0.00172
|
|
232 16F-2 0.00000 0.00000 0.01095 0.00000 0.00000
|
|
233 16F+3 0.00000 0.00000 0.00879 0.00000 0.00000
|
|
234 16F-3 -0.00278 0.00442 0.00000 0.00890 -0.00988
|
|
235 17F 0 0.02858 -0.00765 0.00000 0.00699 -0.02351
|
|
236 17F+1 0.00000 0.00000 0.02462 0.00000 0.00000
|
|
237 17F-1 -0.00815 0.00654 0.00000 0.01288 -0.01165
|
|
238 17F+2 -0.02804 0.02384 0.00000 0.01753 -0.01124
|
|
239 17F-2 0.00000 0.00000 -0.03762 0.00000 0.00000
|
|
240 17F+3 0.00000 0.00000 -0.03596 0.00000 0.00000
|
|
241 17F-3 0.01478 -0.02273 0.00000 -0.02092 0.02828
|
|
242 18F 0 -0.16787 0.27385 0.00000 -0.32656 0.22375
|
|
243 18F+1 0.00000 0.00000 -0.13033 0.00000 0.00000
|
|
244 18F-1 -0.16148 -0.27505 0.00000 -0.03929 0.12555
|
|
245 18F+2 0.17884 0.36045 0.00000 -0.53830 0.19769
|
|
246 18F-2 0.00000 0.00000 0.12052 0.00000 0.00000
|
|
247 18F+3 0.00000 0.00000 0.21127 0.00000 0.00000
|
|
248 18F-3 -0.10151 0.35764 0.00000 -0.26002 -0.00348
|
|
249 19G 0 -0.00446 -0.00486 0.00000 0.00322 0.00129
|
|
250 19G+1 0.00000 0.00000 -0.00105 0.00000 0.00000
|
|
251 19G-1 0.00466 -0.00203 0.00000 0.00575 -0.00163
|
|
252 19G+2 -0.00526 -0.00666 0.00000 0.00403 0.00147
|
|
253 19G-2 0.00000 0.00000 0.00364 0.00000 0.00000
|
|
254 19G+3 0.00000 0.00000 -0.00304 0.00000 0.00000
|
|
255 19G-3 -0.00037 -0.00662 0.00000 0.01072 -0.00432
|
|
256 19G+4 -0.00136 0.00214 0.00000 -0.00783 0.00576
|
|
257 19G-4 0.00000 0.00000 0.00077 0.00000 0.00000
|
|
258 20G 0 0.02829 0.04062 0.00000 -0.02483 -0.00722
|
|
259 20G+1 0.00000 0.00000 0.00478 0.00000 0.00000
|
|
260 20G-1 -0.03014 0.01780 0.00000 -0.04785 0.01626
|
|
261 20G+2 0.03668 0.05359 0.00000 -0.02910 -0.00862
|
|
262 20G-2 0.00000 0.00000 -0.02110 0.00000 0.00000
|
|
263 20G+3 0.00000 0.00000 0.01820 0.00000 0.00000
|
|
264 20G-3 0.00489 0.05540 0.00000 -0.08017 0.02946
|
|
265 20G+4 0.00901 -0.02095 0.00000 0.05691 -0.03448
|
|
266 20G-4 0.00000 0.00000 -0.00075 0.00000 0.00000
|
|
267 21H 0 0.00290 0.00099 0.00000 0.00046 -0.00075
|
|
268 21H+1 0.00000 0.00000 0.00096 0.00000 0.00000
|
|
269 21H-1 0.00245 0.00357 0.00000 -0.00378 -0.00061
|
|
270 21H+2 0.00249 0.00054 0.00000 0.00160 -0.00103
|
|
271 21H-2 0.00000 0.00000 0.00053 0.00000 0.00000
|
|
272 21H+3 0.00000 0.00000 0.00173 0.00000 0.00000
|
|
273 21H-3 0.00185 0.00381 0.00000 -0.00352 -0.00052
|
|
274 21H+4 0.00040 -0.00288 0.00000 0.00499 -0.00183
|
|
275 21H-4 0.00000 0.00000 0.00128 0.00000 0.00000
|
|
276 21H+5 0.00000 0.00000 0.00100 0.00000 0.00000
|
|
277 21H-5 0.00028 -0.00049 0.00000 0.00283 -0.00268
|
|
71 72 73 74 75
|
|
(A2)--V (B1)--V (B2)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 2.19810 2.20082 2.25613 2.26998 2.29259
|
|
1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.00143
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.02260
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.04665
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.27395
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -1.24287
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 8.16246
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 1.63661
|
|
8 8PX 0.00000 0.00100 0.00000 0.00535 0.00000
|
|
9 8PY 0.00000 0.00000 -0.00732 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.03481
|
|
11 9PX 0.00000 0.00418 0.00000 -0.00118 0.00000
|
|
12 9PY 0.00000 0.00000 0.03257 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 -0.02793
|
|
14 10PX 0.00000 0.03598 0.00000 0.05681 0.00000
|
|
15 10PY 0.00000 0.00000 0.25447 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.23932
|
|
17 11PX 0.00000 -0.14149 0.00000 -0.18480 0.00000
|
|
18 11PY 0.00000 0.00000 -1.72634 0.00000 0.00000
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21 12PY 0.00000 0.00000 -3.18082 0.00000 0.00000
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49 18F+2 0.00000 0.00000 0.00000 0.00000 0.21645
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50 18F-2 -0.50173 0.00000 0.00000 0.00000 0.00000
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51 18F+3 0.00000 -0.94218 0.00000 -0.60474 0.00000
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52 18F-3 0.00000 0.00000 0.90717 0.00000 0.00000
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53 19F 0 0.00000 0.00000 0.00000 0.00000 1.40082
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54 19F+1 0.00000 1.11039 0.00000 -1.00724 0.00000
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55 19F-1 0.00000 0.00000 1.41917 0.00000 0.00000
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56 19F+2 0.00000 0.00000 0.00000 0.00000 0.40816
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57 19F-2 1.57668 0.00000 0.00000 0.00000 0.00000
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58 19F+3 0.00000 0.86757 0.00000 1.54000 0.00000
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59 19F-3 0.00000 0.00000 -0.69451 0.00000 0.00000
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60 20F 0 0.00000 0.00000 0.00000 0.00000 -0.14487
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61 20F+1 0.00000 -0.13127 0.00000 0.11644 0.00000
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62 20F-1 0.00000 0.00000 -0.15896 0.00000 0.00000
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63 20F+2 0.00000 0.00000 0.00000 0.00000 -0.01786
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64 20F-2 -0.16596 0.00000 0.00000 0.00000 0.00000
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65 20F+3 0.00000 -0.08739 0.00000 -0.15179 0.00000
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66 20F-3 0.00000 0.00000 0.14210 0.00000 0.00000
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68 21G+1 0.00000 0.34339 0.00000 -0.09221 0.00000
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70 21G+2 0.00000 0.00000 0.00000 0.00000 -0.94621
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71 21G-2 -0.41379 0.00000 0.00000 0.00000 0.00000
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72 21G+3 0.00000 -0.04157 0.00000 -0.03752 0.00000
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73 21G-3 0.00000 0.00000 0.19789 0.00000 0.00000
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74 21G+4 0.00000 0.00000 0.00000 0.00000 0.07139
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75 21G-4 0.05162 0.00000 0.00000 0.00000 0.00000
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76 22G 0 0.00000 0.00000 0.00000 0.00000 -0.04794
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78 22G-1 0.00000 0.00000 -0.02239 0.00000 0.00000
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79 22G+2 0.00000 0.00000 0.00000 0.00000 0.06396
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80 22G-2 0.03219 0.00000 0.00000 0.00000 0.00000
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81 22G+3 0.00000 -0.01267 0.00000 -0.05586 0.00000
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82 22G-3 0.00000 0.00000 -0.00451 0.00000 0.00000
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83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00499
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84 22G-4 0.04446 0.00000 0.00000 0.00000 0.00000
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85 23H 0 0.00000 0.00000 0.00000 0.00000 0.04155
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86 23H+1 0.00000 0.00067 0.00000 0.01115 0.00000
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87 23H-1 0.00000 0.00000 -0.08761 0.00000 0.00000
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88 23H+2 0.00000 0.00000 0.00000 0.00000 0.05044
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89 23H-2 -0.01651 0.00000 0.00000 0.00000 0.00000
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90 23H+3 0.00000 0.02082 0.00000 0.01725 0.00000
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91 23H-3 0.00000 0.00000 -0.08465 0.00000 0.00000
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92 23H+4 0.00000 0.00000 0.00000 0.00000 -0.01886
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93 23H-4 -0.05118 0.00000 0.00000 0.00000 0.00000
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94 23H+5 0.00000 0.00642 0.00000 -0.02064 0.00000
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95 23H-5 0.00000 0.00000 0.00715 0.00000 0.00000
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96 2 O 1S 0.00000 0.00000 -0.01956 0.00000 -0.00160
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97 2S 0.00000 0.00000 0.02750 0.00000 -0.00761
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98 3S 0.00000 0.00000 -0.04235 0.00000 -0.05357
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99 4S 0.00000 0.00000 0.37350 0.00000 0.34273
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100 5S 0.00000 0.00000 -1.35278 0.00000 -0.46161
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101 6S 0.00000 0.00000 3.90115 0.00000 -4.05387
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102 7PX 0.02913 0.01788 0.00000 0.02164 0.00000
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103 7PY 0.00000 0.00000 0.06307 0.00000 -0.03608
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104 7PZ 0.00000 0.00000 -0.02065 0.00000 -0.02424
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|
105 8PX 0.03605 0.01469 0.00000 0.04010 0.00000
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|
106 8PY 0.00000 0.00000 -0.02809 0.00000 -0.03511
|
|
107 8PZ 0.00000 0.00000 0.06578 0.00000 0.01798
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108 9PX 0.08440 0.10623 0.00000 0.01187 0.00000
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109 9PY 0.00000 0.00000 0.85903 0.00000 -0.36835
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110 9PZ 0.00000 0.00000 -0.60830 0.00000 -0.30763
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111 10PX 0.44658 -0.30471 0.00000 0.41275 0.00000
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112 10PY 0.00000 0.00000 -1.64761 0.00000 3.89215
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113 10PZ 0.00000 0.00000 2.34708 0.00000 0.51281
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114 11PX 0.20369 0.01107 0.00000 0.09449 0.00000
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115 11PY 0.00000 0.00000 -0.22036 0.00000 0.76767
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116 11PZ 0.00000 0.00000 0.55250 0.00000 -0.02745
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117 12D 0 0.00000 0.00000 0.00120 0.00000 -0.00059
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118 12D+1 0.00601 -0.01123 0.00000 -0.00458 0.00000
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119 12D-1 0.00000 0.00000 -0.00009 0.00000 -0.00293
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120 12D+2 0.00000 0.00000 -0.01281 0.00000 0.00602
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121 12D-2 0.00956 -0.00233 0.00000 0.00663 0.00000
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122 13D 0 0.00000 0.00000 -0.01182 0.00000 -0.00749
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123 13D+1 -0.02375 0.02026 0.00000 0.00410 0.00000
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124 13D-1 0.00000 0.00000 0.00125 0.00000 -0.01339
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125 13D+2 0.00000 0.00000 0.02004 0.00000 -0.02217
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126 13D-2 -0.00820 0.00888 0.00000 -0.00473 0.00000
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127 14D 0 0.00000 0.00000 0.02276 0.00000 0.00953
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128 14D+1 0.09718 -0.17939 0.00000 -0.08628 0.00000
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129 14D-1 0.00000 0.00000 0.14081 0.00000 0.01505
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130 14D+2 0.00000 0.00000 -0.10333 0.00000 0.14521
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131 14D-2 0.16544 -0.03069 0.00000 0.12817 0.00000
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132 15D 0 0.00000 0.00000 0.71760 0.00000 0.93043
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133 15D+1 0.21644 -0.12106 0.00000 0.37760 0.00000
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|
134 15D-1 0.00000 0.00000 -1.24817 0.00000 0.13694
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135 15D+2 0.00000 0.00000 -0.18474 0.00000 1.58711
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|
136 15D-2 -0.76186 -0.18477 0.00000 -0.62020 0.00000
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|
137 16F 0 0.00000 0.00000 0.00445 0.00000 -0.00583
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138 16F+1 0.00843 -0.01298 0.00000 -0.00103 0.00000
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|
139 16F-1 0.00000 0.00000 0.00252 0.00000 -0.00284
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|
140 16F+2 0.00000 0.00000 -0.00757 0.00000 0.00206
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|
141 16F-2 -0.00313 0.00184 0.00000 0.00384 0.00000
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|
142 16F+3 0.00888 0.00047 0.00000 0.00277 0.00000
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|
143 16F-3 0.00000 0.00000 0.00809 0.00000 0.00513
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|
144 17F 0 0.00000 0.00000 -0.01039 0.00000 0.01925
|
|
145 17F+1 -0.03033 0.04979 0.00000 0.00232 0.00000
|
|
146 17F-1 0.00000 0.00000 0.00472 0.00000 0.01715
|
|
147 17F+2 0.00000 0.00000 0.04609 0.00000 -0.01201
|
|
148 17F-2 0.01984 -0.00143 0.00000 -0.00473 0.00000
|
|
149 17F+3 -0.02088 0.00064 0.00000 0.00064 0.00000
|
|
150 17F-3 0.00000 0.00000 -0.03354 0.00000 -0.01654
|
|
151 18F 0 0.00000 0.00000 0.10463 0.00000 0.02422
|
|
152 18F+1 0.16909 -0.26902 0.00000 -0.01037 0.00000
|
|
153 18F-1 0.00000 0.00000 -0.20783 0.00000 -0.21030
|
|
154 18F+2 0.00000 0.00000 -0.27072 0.00000 0.19987
|
|
155 18F-2 -0.23503 -0.00216 0.00000 -0.09324 0.00000
|
|
156 18F+3 -0.04664 -0.06851 0.00000 -0.10585 0.00000
|
|
157 18F-3 0.00000 0.00000 0.11893 0.00000 -0.11310
|
|
158 19G 0 0.00000 0.00000 0.00526 0.00000 -0.00084
|
|
159 19G+1 0.00236 -0.00034 0.00000 0.00217 0.00000
|
|
160 19G-1 0.00000 0.00000 0.00131 0.00000 0.00379
|
|
161 19G+2 0.00000 0.00000 0.00833 0.00000 0.00110
|
|
162 19G-2 -0.00112 0.00223 0.00000 0.00244 0.00000
|
|
163 19G+3 0.00634 0.00309 0.00000 0.00754 0.00000
|
|
164 19G-3 0.00000 0.00000 -0.00422 0.00000 0.00230
|
|
165 19G+4 0.00000 0.00000 0.00121 0.00000 0.00280
|
|
166 19G-4 -0.00833 -0.00202 0.00000 -0.00536 0.00000
|
|
167 20G 0 0.00000 0.00000 -0.03117 0.00000 0.00308
|
|
168 20G+1 -0.01385 0.00062 0.00000 -0.01402 0.00000
|
|
169 20G-1 0.00000 0.00000 -0.01725 0.00000 -0.02684
|
|
170 20G+2 0.00000 0.00000 -0.05284 0.00000 -0.00951
|
|
171 20G-2 0.00132 -0.00903 0.00000 -0.01553 0.00000
|
|
172 20G+3 -0.04345 -0.01886 0.00000 -0.04837 0.00000
|
|
173 20G-3 0.00000 0.00000 0.02256 0.00000 -0.01942
|
|
174 20G+4 0.00000 0.00000 -0.01008 0.00000 -0.02241
|
|
175 20G-4 0.05269 0.01482 0.00000 0.03407 0.00000
|
|
176 21H 0 0.00000 0.00000 -0.00230 0.00000 -0.00116
|
|
177 21H+1 -0.00068 -0.00034 0.00000 -0.00050 0.00000
|
|
178 21H-1 0.00000 0.00000 0.00146 0.00000 -0.00083
|
|
179 21H+2 0.00000 0.00000 -0.00264 0.00000 -0.00155
|
|
180 21H-2 0.00173 -0.00105 0.00000 0.00038 0.00000
|
|
181 21H+3 -0.00062 -0.00212 0.00000 -0.00163 0.00000
|
|
182 21H-3 0.00000 0.00000 0.00271 0.00000 0.00026
|
|
183 21H+4 0.00000 0.00000 0.00015 0.00000 -0.00025
|
|
184 21H-4 0.00347 0.00121 0.00000 0.00317 0.00000
|
|
185 21H+5 0.00297 0.00024 0.00000 0.00235 0.00000
|
|
186 21H-5 0.00000 0.00000 0.00090 0.00000 0.00031
|
|
187 3 O 1S 0.00000 0.00000 0.01956 0.00000 -0.00160
|
|
188 2S 0.00000 0.00000 -0.02750 0.00000 -0.00761
|
|
189 3S 0.00000 0.00000 0.04235 0.00000 -0.05357
|
|
190 4S 0.00000 0.00000 -0.37350 0.00000 0.34273
|
|
191 5S 0.00000 0.00000 1.35278 0.00000 -0.46161
|
|
192 6S 0.00000 0.00000 -3.90115 0.00000 -4.05387
|
|
193 7PX -0.02913 0.01788 0.00000 0.02164 0.00000
|
|
194 7PY 0.00000 0.00000 0.06307 0.00000 0.03608
|
|
195 7PZ 0.00000 0.00000 0.02065 0.00000 -0.02424
|
|
196 8PX -0.03605 0.01469 0.00000 0.04010 0.00000
|
|
197 8PY 0.00000 0.00000 -0.02809 0.00000 0.03511
|
|
198 8PZ 0.00000 0.00000 -0.06578 0.00000 0.01798
|
|
199 9PX -0.08440 0.10623 0.00000 0.01187 0.00000
|
|
200 9PY 0.00000 0.00000 0.85903 0.00000 0.36835
|
|
201 9PZ 0.00000 0.00000 0.60830 0.00000 -0.30763
|
|
202 10PX -0.44658 -0.30471 0.00000 0.41275 0.00000
|
|
203 10PY 0.00000 0.00000 -1.64761 0.00000 -3.89215
|
|
204 10PZ 0.00000 0.00000 -2.34708 0.00000 0.51281
|
|
205 11PX -0.20369 0.01107 0.00000 0.09449 0.00000
|
|
206 11PY 0.00000 0.00000 -0.22036 0.00000 -0.76767
|
|
207 11PZ 0.00000 0.00000 -0.55250 0.00000 -0.02745
|
|
208 12D 0 0.00000 0.00000 -0.00120 0.00000 -0.00059
|
|
209 12D+1 -0.00601 -0.01123 0.00000 -0.00458 0.00000
|
|
210 12D-1 0.00000 0.00000 -0.00009 0.00000 0.00293
|
|
211 12D+2 0.00000 0.00000 0.01281 0.00000 0.00602
|
|
212 12D-2 0.00956 0.00233 0.00000 -0.00663 0.00000
|
|
213 13D 0 0.00000 0.00000 0.01182 0.00000 -0.00749
|
|
214 13D+1 0.02375 0.02026 0.00000 0.00410 0.00000
|
|
215 13D-1 0.00000 0.00000 0.00125 0.00000 0.01339
|
|
216 13D+2 0.00000 0.00000 -0.02004 0.00000 -0.02217
|
|
217 13D-2 -0.00820 -0.00888 0.00000 0.00473 0.00000
|
|
218 14D 0 0.00000 0.00000 -0.02276 0.00000 0.00953
|
|
219 14D+1 -0.09718 -0.17939 0.00000 -0.08628 0.00000
|
|
220 14D-1 0.00000 0.00000 0.14081 0.00000 -0.01505
|
|
221 14D+2 0.00000 0.00000 0.10333 0.00000 0.14521
|
|
222 14D-2 0.16544 0.03069 0.00000 -0.12817 0.00000
|
|
223 15D 0 0.00000 0.00000 -0.71760 0.00000 0.93043
|
|
224 15D+1 -0.21644 -0.12106 0.00000 0.37760 0.00000
|
|
225 15D-1 0.00000 0.00000 -1.24817 0.00000 -0.13694
|
|
226 15D+2 0.00000 0.00000 0.18474 0.00000 1.58711
|
|
227 15D-2 -0.76186 0.18477 0.00000 0.62020 0.00000
|
|
228 16F 0 0.00000 0.00000 -0.00445 0.00000 -0.00583
|
|
229 16F+1 -0.00843 -0.01298 0.00000 -0.00103 0.00000
|
|
230 16F-1 0.00000 0.00000 0.00252 0.00000 0.00284
|
|
231 16F+2 0.00000 0.00000 0.00757 0.00000 0.00206
|
|
232 16F-2 -0.00313 -0.00184 0.00000 -0.00384 0.00000
|
|
233 16F+3 -0.00888 0.00047 0.00000 0.00277 0.00000
|
|
234 16F-3 0.00000 0.00000 0.00809 0.00000 -0.00513
|
|
235 17F 0 0.00000 0.00000 0.01039 0.00000 0.01925
|
|
236 17F+1 0.03033 0.04979 0.00000 0.00232 0.00000
|
|
237 17F-1 0.00000 0.00000 0.00472 0.00000 -0.01715
|
|
238 17F+2 0.00000 0.00000 -0.04609 0.00000 -0.01201
|
|
239 17F-2 0.01984 0.00143 0.00000 0.00473 0.00000
|
|
240 17F+3 0.02088 0.00064 0.00000 0.00064 0.00000
|
|
241 17F-3 0.00000 0.00000 -0.03354 0.00000 0.01654
|
|
242 18F 0 0.00000 0.00000 -0.10463 0.00000 0.02422
|
|
243 18F+1 -0.16909 -0.26902 0.00000 -0.01037 0.00000
|
|
244 18F-1 0.00000 0.00000 -0.20783 0.00000 0.21030
|
|
245 18F+2 0.00000 0.00000 0.27072 0.00000 0.19987
|
|
246 18F-2 -0.23503 0.00216 0.00000 0.09324 0.00000
|
|
247 18F+3 0.04664 -0.06851 0.00000 -0.10585 0.00000
|
|
248 18F-3 0.00000 0.00000 0.11893 0.00000 0.11310
|
|
249 19G 0 0.00000 0.00000 -0.00526 0.00000 -0.00084
|
|
250 19G+1 -0.00236 -0.00034 0.00000 0.00217 0.00000
|
|
251 19G-1 0.00000 0.00000 0.00131 0.00000 -0.00379
|
|
252 19G+2 0.00000 0.00000 -0.00833 0.00000 0.00110
|
|
253 19G-2 -0.00112 -0.00223 0.00000 -0.00244 0.00000
|
|
254 19G+3 -0.00634 0.00309 0.00000 0.00754 0.00000
|
|
255 19G-3 0.00000 0.00000 -0.00422 0.00000 -0.00230
|
|
256 19G+4 0.00000 0.00000 -0.00121 0.00000 0.00280
|
|
257 19G-4 -0.00833 0.00202 0.00000 0.00536 0.00000
|
|
258 20G 0 0.00000 0.00000 0.03117 0.00000 0.00308
|
|
259 20G+1 0.01385 0.00062 0.00000 -0.01402 0.00000
|
|
260 20G-1 0.00000 0.00000 -0.01725 0.00000 0.02684
|
|
261 20G+2 0.00000 0.00000 0.05284 0.00000 -0.00951
|
|
262 20G-2 0.00132 0.00903 0.00000 0.01553 0.00000
|
|
263 20G+3 0.04345 -0.01886 0.00000 -0.04837 0.00000
|
|
264 20G-3 0.00000 0.00000 0.02256 0.00000 0.01942
|
|
265 20G+4 0.00000 0.00000 0.01008 0.00000 -0.02241
|
|
266 20G-4 0.05269 -0.01482 0.00000 -0.03407 0.00000
|
|
267 21H 0 0.00000 0.00000 0.00230 0.00000 -0.00116
|
|
268 21H+1 0.00068 -0.00034 0.00000 -0.00050 0.00000
|
|
269 21H-1 0.00000 0.00000 0.00146 0.00000 0.00083
|
|
270 21H+2 0.00000 0.00000 0.00264 0.00000 -0.00155
|
|
271 21H-2 0.00173 0.00105 0.00000 -0.00038 0.00000
|
|
272 21H+3 0.00062 -0.00212 0.00000 -0.00163 0.00000
|
|
273 21H-3 0.00000 0.00000 0.00271 0.00000 -0.00026
|
|
274 21H+4 0.00000 0.00000 -0.00015 0.00000 -0.00025
|
|
275 21H-4 0.00347 -0.00121 0.00000 -0.00317 0.00000
|
|
276 21H+5 -0.00297 0.00024 0.00000 0.00235 0.00000
|
|
277 21H-5 0.00000 0.00000 0.00090 0.00000 -0.00031
|
|
76 77 78 79 80
|
|
(B2)--V (A2)--V (A1)--V (A2)--V (B2)--V
|
|
Eigenvalues -- 2.31486 2.37450 2.38884 2.46271 2.49906
|
|
1 1 S 1S 0.00000 0.00000 0.00622 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.02835 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.01677 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.33566 0.00000 0.00000
|
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271 21H-2 0.00000 0.00022 0.00000 0.00059 0.00000
|
|
272 21H+3 0.00000 -0.00299 0.00000 -0.00131 0.00000
|
|
273 21H-3 0.00209 0.00000 -0.00133 0.00000 0.00095
|
|
274 21H+4 -0.00003 0.00000 -0.00054 0.00000 -0.00042
|
|
275 21H-4 0.00000 -0.00337 0.00000 -0.00134 0.00000
|
|
276 21H+5 0.00000 0.00168 0.00000 0.00120 0.00000
|
|
277 21H-5 0.00036 0.00000 -0.00104 0.00000 0.00018
|
|
81 82 83 84 85
|
|
(A1)--V (B2)--V (B1)--V (A1)--V (A2)--V
|
|
Eigenvalues -- 2.50652 2.51329 2.54943 2.59528 2.59901
|
|
1 1 S 1S 0.00433 0.00000 0.00000 0.01653 0.00000
|
|
2 2S -0.01777 0.00000 0.00000 -0.08019 0.00000
|
|
3 3S -0.03434 0.00000 0.00000 -0.11265 0.00000
|
|
4 4S -0.64151 0.00000 0.00000 -1.87226 0.00000
|
|
5 5S 3.07175 0.00000 0.00000 7.35513 0.00000
|
|
6 6S -2.84870 0.00000 0.00000 -4.80543 0.00000
|
|
7 7S 0.35983 0.00000 0.00000 -2.26607 0.00000
|
|
8 8PX 0.00000 0.00000 -0.03683 0.00000 0.00000
|
|
9 8PY 0.00000 0.03001 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00026 0.00000 0.00000 -0.03880 0.00000
|
|
11 9PX 0.00000 0.00000 0.06066 0.00000 0.00000
|
|
12 9PY 0.00000 -0.04025 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00460 0.00000 0.00000 0.05793 0.00000
|
|
14 10PX 0.00000 0.00000 -0.04097 0.00000 0.00000
|
|
15 10PY 0.00000 0.17460 0.00000 0.00000 0.00000
|
|
16 10PZ 0.08364 0.00000 0.00000 0.09250 0.00000
|
|
17 11PX 0.00000 0.00000 0.22382 0.00000 0.00000
|
|
18 11PY 0.00000 -1.57142 0.00000 0.00000 0.00000
|
|
19 11PZ -0.67743 0.00000 0.00000 -1.45749 0.00000
|
|
20 12PX 0.00000 0.00000 5.77757 0.00000 0.00000
|
|
21 12PY 0.00000 -2.91248 0.00000 0.00000 0.00000
|
|
22 12PZ -1.18853 0.00000 0.00000 6.20934 0.00000
|
|
23 13PX 0.00000 0.00000 0.11496 0.00000 0.00000
|
|
24 13PY 0.00000 0.30975 0.00000 0.00000 0.00000
|
|
25 13PZ -0.49719 0.00000 0.00000 0.03914 0.00000
|
|
26 14D 0 2.27360 0.00000 0.00000 -0.96072 0.00000
|
|
27 14D+1 0.00000 0.00000 -2.73524 0.00000 0.00000
|
|
28 14D-1 0.00000 -2.03128 0.00000 0.00000 0.00000
|
|
29 14D+2 2.46152 0.00000 0.00000 2.59800 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 2.68384
|
|
31 15D 0 1.03435 0.00000 0.00000 -0.94282 0.00000
|
|
32 15D+1 0.00000 0.00000 -0.90179 0.00000 0.00000
|
|
33 15D-1 0.00000 0.30947 0.00000 0.00000 0.00000
|
|
34 15D+2 0.94950 0.00000 0.00000 -0.62652 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 1.13753
|
|
36 16D 0 -0.11338 0.00000 0.00000 -0.04253 0.00000
|
|
37 16D+1 0.00000 0.00000 -0.03703 0.00000 0.00000
|
|
38 16D-1 0.00000 -0.02999 0.00000 0.00000 0.00000
|
|
39 16D+2 -0.01297 0.00000 0.00000 0.07561 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 -0.03332
|
|
41 17D 0 0.06901 0.00000 0.00000 -0.05847 0.00000
|
|
42 17D+1 0.00000 0.00000 -0.07486 0.00000 0.00000
|
|
43 17D-1 0.00000 -0.02344 0.00000 0.00000 0.00000
|
|
44 17D+2 0.10894 0.00000 0.00000 0.06642 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.07759
|
|
46 18F 0 -0.24503 0.00000 0.00000 -1.38532 0.00000
|
|
47 18F+1 0.00000 0.00000 0.41397 0.00000 0.00000
|
|
48 18F-1 0.00000 2.49297 0.00000 0.00000 0.00000
|
|
49 18F+2 -0.11002 0.00000 0.00000 -2.59569 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 -1.23158
|
|
51 18F+3 0.00000 0.00000 -2.42003 0.00000 0.00000
|
|
52 18F-3 0.00000 0.03857 0.00000 0.00000 0.00000
|
|
53 19F 0 -0.99172 0.00000 0.00000 0.11340 0.00000
|
|
54 19F+1 0.00000 0.00000 0.03330 0.00000 0.00000
|
|
55 19F-1 0.00000 0.46117 0.00000 0.00000 0.00000
|
|
56 19F+2 -1.11951 0.00000 0.00000 -0.74527 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 -0.88062
|
|
58 19F+3 0.00000 0.00000 -1.23342 0.00000 0.00000
|
|
59 19F-3 0.00000 1.12480 0.00000 0.00000 0.00000
|
|
60 20F 0 0.13673 0.00000 0.00000 0.07981 0.00000
|
|
61 20F+1 0.00000 0.00000 -0.00583 0.00000 0.00000
|
|
62 20F-1 0.00000 -0.07600 0.00000 0.00000 0.00000
|
|
63 20F+2 0.16431 0.00000 0.00000 0.25070 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.12387
|
|
65 20F+3 0.00000 0.00000 0.17474 0.00000 0.00000
|
|
66 20F-3 0.00000 -0.08827 0.00000 0.00000 0.00000
|
|
67 21G 0 -0.59880 0.00000 0.00000 1.10911 0.00000
|
|
68 21G+1 0.00000 0.00000 0.09883 0.00000 0.00000
|
|
69 21G-1 0.00000 -1.27824 0.00000 0.00000 0.00000
|
|
70 21G+2 -0.72295 0.00000 0.00000 1.69384 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.64499
|
|
72 21G+3 0.00000 0.00000 2.15097 0.00000 0.00000
|
|
73 21G-3 0.00000 0.72655 0.00000 0.00000 0.00000
|
|
74 21G+4 -1.14707 0.00000 0.00000 -0.51285 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 -1.37404
|
|
76 22G 0 0.04833 0.00000 0.00000 -0.05173 0.00000
|
|
77 22G+1 0.00000 0.00000 0.02364 0.00000 0.00000
|
|
78 22G-1 0.00000 0.08375 0.00000 0.00000 0.00000
|
|
79 22G+2 0.02663 0.00000 0.00000 -0.08785 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 -0.04678
|
|
81 22G+3 0.00000 0.00000 -0.11643 0.00000 0.00000
|
|
82 22G-3 0.00000 -0.12766 0.00000 0.00000 0.00000
|
|
83 22G+4 0.05092 0.00000 0.00000 0.06938 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.07357
|
|
85 23H 0 0.10590 0.00000 0.00000 -0.08507 0.00000
|
|
86 23H+1 0.00000 0.00000 -0.04607 0.00000 0.00000
|
|
87 23H-1 0.00000 -0.00476 0.00000 0.00000 0.00000
|
|
88 23H+2 0.15310 0.00000 0.00000 -0.07034 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.02545
|
|
90 23H+3 0.00000 0.00000 -0.11251 0.00000 0.00000
|
|
91 23H-3 0.00000 -0.05760 0.00000 0.00000 0.00000
|
|
92 23H+4 0.13958 0.00000 0.00000 0.12563 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.14322
|
|
94 23H+5 0.00000 0.00000 0.12820 0.00000 0.00000
|
|
95 23H-5 0.00000 -0.01905 0.00000 0.00000 0.00000
|
|
96 2 O 1S 0.01554 0.00331 0.00000 0.02596 0.00000
|
|
97 2S -0.00253 0.00570 0.00000 -0.02513 0.00000
|
|
98 3S 0.12926 0.05342 0.00000 0.11808 0.00000
|
|
99 4S -0.89790 -0.24445 0.00000 -0.95703 0.00000
|
|
100 5S 3.31400 -0.17457 0.00000 5.67260 0.00000
|
|
101 6S -1.17436 1.51316 0.00000 -0.38486 0.00000
|
|
102 7PX 0.00000 0.00000 -0.00743 0.00000 -0.01405
|
|
103 7PY -0.05263 -0.00124 0.00000 -0.05167 0.00000
|
|
104 7PZ 0.04663 -0.00140 0.00000 -0.00008 0.00000
|
|
105 8PX 0.00000 0.00000 0.00324 0.00000 0.00125
|
|
106 8PY 0.09319 0.00995 0.00000 0.15298 0.00000
|
|
107 8PZ -0.05940 0.00670 0.00000 -0.07495 0.00000
|
|
108 9PX 0.00000 0.00000 0.14704 0.00000 0.02069
|
|
109 9PY -1.03840 0.00075 0.00000 -1.39486 0.00000
|
|
110 9PZ 0.61074 -0.23422 0.00000 0.59706 0.00000
|
|
111 10PX 0.00000 0.00000 -3.95038 0.00000 -2.33850
|
|
112 10PY 1.44464 0.26390 0.00000 -0.31812 0.00000
|
|
113 10PZ 1.46813 3.14930 0.00000 -1.62536 0.00000
|
|
114 11PX 0.00000 0.00000 -0.71443 0.00000 -0.46790
|
|
115 11PY 0.44030 -0.24990 0.00000 0.21423 0.00000
|
|
116 11PZ 0.43120 0.49326 0.00000 -0.52160 0.00000
|
|
117 12D 0 0.00402 0.00650 0.00000 0.00062 0.00000
|
|
118 12D+1 0.00000 0.00000 -0.00231 0.00000 0.00123
|
|
119 12D-1 0.00064 0.00261 0.00000 0.00748 0.00000
|
|
120 12D+2 0.00654 -0.00428 0.00000 -0.00271 0.00000
|
|
121 12D-2 0.00000 0.00000 0.00647 0.00000 0.00600
|
|
122 13D 0 -0.03611 -0.02883 0.00000 0.03183 0.00000
|
|
123 13D+1 0.00000 0.00000 0.03006 0.00000 0.01625
|
|
124 13D-1 0.03875 0.02089 0.00000 -0.02974 0.00000
|
|
125 13D+2 -0.00840 0.00537 0.00000 0.03241 0.00000
|
|
126 13D-2 0.00000 0.00000 -0.05834 0.00000 -0.04910
|
|
127 14D 0 0.06394 0.11869 0.00000 -0.07884 0.00000
|
|
128 14D+1 0.00000 0.00000 -0.06471 0.00000 0.00566
|
|
129 14D-1 -0.22836 0.03966 0.00000 -0.10201 0.00000
|
|
130 14D+2 -0.05735 -0.07723 0.00000 -0.29703 0.00000
|
|
131 14D-2 0.00000 0.00000 0.15110 0.00000 0.12584
|
|
132 15D 0 1.29135 0.96114 0.00000 -0.93392 0.00000
|
|
133 15D+1 0.00000 0.00000 -1.28952 0.00000 -0.85169
|
|
134 15D-1 -0.33100 -1.53343 0.00000 1.43364 0.00000
|
|
135 15D+2 0.71943 0.48016 0.00000 0.21552 0.00000
|
|
136 15D-2 0.00000 0.00000 2.32267 0.00000 1.40105
|
|
137 16F 0 0.00020 0.01132 0.00000 0.00139 0.00000
|
|
138 16F+1 0.00000 0.00000 -0.01199 0.00000 -0.01359
|
|
139 16F-1 -0.00289 0.00145 0.00000 0.00303 0.00000
|
|
140 16F+2 0.00847 -0.00705 0.00000 0.01321 0.00000
|
|
141 16F-2 0.00000 0.00000 -0.00278 0.00000 -0.01262
|
|
142 16F+3 0.00000 0.00000 0.00899 0.00000 0.01918
|
|
143 16F-3 -0.00518 -0.00159 0.00000 0.00314 0.00000
|
|
144 17F 0 -0.01573 -0.04032 0.00000 -0.01810 0.00000
|
|
145 17F+1 0.00000 0.00000 0.04921 0.00000 0.06066
|
|
146 17F-1 0.02164 0.00471 0.00000 -0.02771 0.00000
|
|
147 17F+2 -0.04738 0.03840 0.00000 -0.07791 0.00000
|
|
148 17F-2 0.00000 0.00000 -0.00245 0.00000 0.04349
|
|
149 17F+3 0.00000 0.00000 -0.05275 0.00000 -0.09205
|
|
150 17F-3 0.03322 0.01394 0.00000 -0.00135 0.00000
|
|
151 18F 0 0.09021 0.14026 0.00000 0.02606 0.00000
|
|
152 18F+1 0.00000 0.00000 -0.29655 0.00000 -0.34377
|
|
153 18F-1 -0.55922 -0.31551 0.00000 0.52435 0.00000
|
|
154 18F+2 0.01478 -0.35639 0.00000 0.46873 0.00000
|
|
155 18F-2 0.00000 0.00000 0.42222 0.00000 0.06744
|
|
156 18F+3 0.00000 0.00000 0.73505 0.00000 0.82971
|
|
157 18F-3 -0.17285 -0.15802 0.00000 0.18745 0.00000
|
|
158 19G 0 0.00075 0.00541 0.00000 -0.00705 0.00000
|
|
159 19G+1 0.00000 0.00000 -0.00256 0.00000 -0.00089
|
|
160 19G-1 0.00965 -0.00174 0.00000 0.00076 0.00000
|
|
161 19G+2 0.00384 0.00556 0.00000 -0.00814 0.00000
|
|
162 19G-2 0.00000 0.00000 -0.00094 0.00000 -0.00287
|
|
163 19G+3 0.00000 0.00000 -0.00973 0.00000 -0.00630
|
|
164 19G-3 0.00259 -0.00106 0.00000 0.00493 0.00000
|
|
165 19G+4 0.00318 0.00521 0.00000 0.00235 0.00000
|
|
166 19G-4 0.00000 0.00000 0.00718 0.00000 0.00650
|
|
167 20G 0 -0.01803 -0.03945 0.00000 0.04647 0.00000
|
|
168 20G+1 0.00000 0.00000 0.01765 0.00000 0.00907
|
|
169 20G-1 -0.06268 0.00664 0.00000 0.00431 0.00000
|
|
170 20G+2 -0.04363 -0.04157 0.00000 0.05885 0.00000
|
|
171 20G-2 0.00000 0.00000 0.01145 0.00000 0.02132
|
|
172 20G+3 0.00000 0.00000 0.07623 0.00000 0.05238
|
|
173 20G-3 -0.00383 0.00925 0.00000 -0.02711 0.00000
|
|
174 20G+4 -0.01722 -0.03302 0.00000 -0.00591 0.00000
|
|
175 20G-4 0.00000 0.00000 -0.05908 0.00000 -0.05090
|
|
176 21H 0 -0.00381 0.00008 0.00000 0.00090 0.00000
|
|
177 21H+1 0.00000 0.00000 0.00087 0.00000 0.00024
|
|
178 21H-1 0.00195 0.00065 0.00000 -0.00632 0.00000
|
|
179 21H+2 -0.00424 -0.00040 0.00000 -0.00058 0.00000
|
|
180 21H-2 0.00000 0.00000 -0.00138 0.00000 0.00047
|
|
181 21H+3 0.00000 0.00000 0.00134 0.00000 0.00158
|
|
182 21H-3 0.00273 0.00228 0.00000 -0.00359 0.00000
|
|
183 21H+4 -0.00136 0.00092 0.00000 -0.00216 0.00000
|
|
184 21H-4 0.00000 0.00000 -0.00346 0.00000 -0.00374
|
|
185 21H+5 0.00000 0.00000 -0.00219 0.00000 -0.00345
|
|
186 21H-5 0.00209 0.00087 0.00000 0.00051 0.00000
|
|
187 3 O 1S 0.01554 -0.00331 0.00000 0.02596 0.00000
|
|
188 2S -0.00253 -0.00570 0.00000 -0.02513 0.00000
|
|
189 3S 0.12926 -0.05342 0.00000 0.11808 0.00000
|
|
190 4S -0.89790 0.24445 0.00000 -0.95703 0.00000
|
|
191 5S 3.31400 0.17457 0.00000 5.67260 0.00000
|
|
192 6S -1.17436 -1.51316 0.00000 -0.38486 0.00000
|
|
193 7PX 0.00000 0.00000 -0.00743 0.00000 0.01405
|
|
194 7PY 0.05263 -0.00124 0.00000 0.05167 0.00000
|
|
195 7PZ 0.04663 0.00140 0.00000 -0.00008 0.00000
|
|
196 8PX 0.00000 0.00000 0.00324 0.00000 -0.00125
|
|
197 8PY -0.09319 0.00995 0.00000 -0.15298 0.00000
|
|
198 8PZ -0.05940 -0.00670 0.00000 -0.07495 0.00000
|
|
199 9PX 0.00000 0.00000 0.14704 0.00000 -0.02069
|
|
200 9PY 1.03840 0.00075 0.00000 1.39486 0.00000
|
|
201 9PZ 0.61074 0.23422 0.00000 0.59706 0.00000
|
|
202 10PX 0.00000 0.00000 -3.95038 0.00000 2.33850
|
|
203 10PY -1.44464 0.26390 0.00000 0.31812 0.00000
|
|
204 10PZ 1.46813 -3.14930 0.00000 -1.62536 0.00000
|
|
205 11PX 0.00000 0.00000 -0.71443 0.00000 0.46790
|
|
206 11PY -0.44030 -0.24990 0.00000 -0.21423 0.00000
|
|
207 11PZ 0.43120 -0.49326 0.00000 -0.52160 0.00000
|
|
208 12D 0 0.00402 -0.00650 0.00000 0.00062 0.00000
|
|
209 12D+1 0.00000 0.00000 -0.00231 0.00000 -0.00123
|
|
210 12D-1 -0.00064 0.00261 0.00000 -0.00748 0.00000
|
|
211 12D+2 0.00654 0.00428 0.00000 -0.00271 0.00000
|
|
212 12D-2 0.00000 0.00000 -0.00647 0.00000 0.00600
|
|
213 13D 0 -0.03611 0.02883 0.00000 0.03183 0.00000
|
|
214 13D+1 0.00000 0.00000 0.03006 0.00000 -0.01625
|
|
215 13D-1 -0.03875 0.02089 0.00000 0.02974 0.00000
|
|
216 13D+2 -0.00840 -0.00537 0.00000 0.03241 0.00000
|
|
217 13D-2 0.00000 0.00000 0.05834 0.00000 -0.04910
|
|
218 14D 0 0.06394 -0.11869 0.00000 -0.07884 0.00000
|
|
219 14D+1 0.00000 0.00000 -0.06471 0.00000 -0.00566
|
|
220 14D-1 0.22836 0.03966 0.00000 0.10201 0.00000
|
|
221 14D+2 -0.05735 0.07723 0.00000 -0.29703 0.00000
|
|
222 14D-2 0.00000 0.00000 -0.15110 0.00000 0.12584
|
|
223 15D 0 1.29135 -0.96114 0.00000 -0.93392 0.00000
|
|
224 15D+1 0.00000 0.00000 -1.28952 0.00000 0.85169
|
|
225 15D-1 0.33100 -1.53343 0.00000 -1.43364 0.00000
|
|
226 15D+2 0.71943 -0.48016 0.00000 0.21552 0.00000
|
|
227 15D-2 0.00000 0.00000 -2.32267 0.00000 1.40105
|
|
228 16F 0 0.00020 -0.01132 0.00000 0.00139 0.00000
|
|
229 16F+1 0.00000 0.00000 -0.01199 0.00000 0.01359
|
|
230 16F-1 0.00289 0.00145 0.00000 -0.00303 0.00000
|
|
231 16F+2 0.00847 0.00705 0.00000 0.01321 0.00000
|
|
232 16F-2 0.00000 0.00000 0.00278 0.00000 -0.01262
|
|
233 16F+3 0.00000 0.00000 0.00899 0.00000 -0.01918
|
|
234 16F-3 0.00518 -0.00159 0.00000 -0.00314 0.00000
|
|
235 17F 0 -0.01573 0.04032 0.00000 -0.01810 0.00000
|
|
236 17F+1 0.00000 0.00000 0.04921 0.00000 -0.06066
|
|
237 17F-1 -0.02164 0.00471 0.00000 0.02771 0.00000
|
|
238 17F+2 -0.04738 -0.03840 0.00000 -0.07791 0.00000
|
|
239 17F-2 0.00000 0.00000 0.00245 0.00000 0.04349
|
|
240 17F+3 0.00000 0.00000 -0.05275 0.00000 0.09205
|
|
241 17F-3 -0.03322 0.01394 0.00000 0.00135 0.00000
|
|
242 18F 0 0.09021 -0.14026 0.00000 0.02606 0.00000
|
|
243 18F+1 0.00000 0.00000 -0.29655 0.00000 0.34377
|
|
244 18F-1 0.55922 -0.31551 0.00000 -0.52435 0.00000
|
|
245 18F+2 0.01478 0.35639 0.00000 0.46873 0.00000
|
|
246 18F-2 0.00000 0.00000 -0.42222 0.00000 0.06744
|
|
247 18F+3 0.00000 0.00000 0.73505 0.00000 -0.82971
|
|
248 18F-3 0.17285 -0.15802 0.00000 -0.18745 0.00000
|
|
249 19G 0 0.00075 -0.00541 0.00000 -0.00705 0.00000
|
|
250 19G+1 0.00000 0.00000 -0.00256 0.00000 0.00089
|
|
251 19G-1 -0.00965 -0.00174 0.00000 -0.00076 0.00000
|
|
252 19G+2 0.00384 -0.00556 0.00000 -0.00814 0.00000
|
|
253 19G-2 0.00000 0.00000 0.00094 0.00000 -0.00287
|
|
254 19G+3 0.00000 0.00000 -0.00973 0.00000 0.00630
|
|
255 19G-3 -0.00259 -0.00106 0.00000 -0.00493 0.00000
|
|
256 19G+4 0.00318 -0.00521 0.00000 0.00235 0.00000
|
|
257 19G-4 0.00000 0.00000 -0.00718 0.00000 0.00650
|
|
258 20G 0 -0.01803 0.03945 0.00000 0.04647 0.00000
|
|
259 20G+1 0.00000 0.00000 0.01765 0.00000 -0.00907
|
|
260 20G-1 0.06268 0.00664 0.00000 -0.00431 0.00000
|
|
261 20G+2 -0.04363 0.04157 0.00000 0.05885 0.00000
|
|
262 20G-2 0.00000 0.00000 -0.01145 0.00000 0.02132
|
|
263 20G+3 0.00000 0.00000 0.07623 0.00000 -0.05238
|
|
264 20G-3 0.00383 0.00925 0.00000 0.02711 0.00000
|
|
265 20G+4 -0.01722 0.03302 0.00000 -0.00591 0.00000
|
|
266 20G-4 0.00000 0.00000 0.05908 0.00000 -0.05090
|
|
267 21H 0 -0.00381 -0.00008 0.00000 0.00090 0.00000
|
|
268 21H+1 0.00000 0.00000 0.00087 0.00000 -0.00024
|
|
269 21H-1 -0.00195 0.00065 0.00000 0.00632 0.00000
|
|
270 21H+2 -0.00424 0.00040 0.00000 -0.00058 0.00000
|
|
271 21H-2 0.00000 0.00000 0.00138 0.00000 0.00047
|
|
272 21H+3 0.00000 0.00000 0.00134 0.00000 -0.00158
|
|
273 21H-3 -0.00273 0.00228 0.00000 0.00359 0.00000
|
|
274 21H+4 -0.00136 -0.00092 0.00000 -0.00216 0.00000
|
|
275 21H-4 0.00000 0.00000 0.00346 0.00000 -0.00374
|
|
276 21H+5 0.00000 0.00000 -0.00219 0.00000 0.00345
|
|
277 21H-5 -0.00209 0.00087 0.00000 -0.00051 0.00000
|
|
86 87 88 89 90
|
|
(B2)--V (B1)--V (A1)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 2.70721 2.70772 2.73225 2.98647 3.03589
|
|
1 1 S 1S 0.00000 0.00000 0.00586 0.00000 -0.00329
|
|
2 2S 0.00000 0.00000 -0.03750 0.00000 -0.00373
|
|
3 3S 0.00000 0.00000 -0.07470 0.00000 -0.04310
|
|
4 4S 0.00000 0.00000 -0.95143 0.00000 -0.09514
|
|
5 5S 0.00000 0.00000 3.26095 0.00000 -0.54095
|
|
6 6S 0.00000 0.00000 -1.00898 0.00000 2.53498
|
|
7 7S 0.00000 0.00000 -0.58710 0.00000 0.45314
|
|
8 8PX 0.00000 -0.02792 0.00000 0.02896 0.00000
|
|
9 8PY -0.00175 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00062 0.00000 0.06271
|
|
11 9PX 0.00000 0.05498 0.00000 -0.09559 0.00000
|
|
12 9PY -0.01378 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00179 0.00000 -0.18467
|
|
14 10PX 0.00000 0.00906 0.00000 -0.22751 0.00000
|
|
15 10PY 0.26564 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.12267 0.00000 -0.33387
|
|
17 11PX 0.00000 0.37430 0.00000 -0.18795 0.00000
|
|
18 11PY -4.70316 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 -1.14916 0.00000 -0.69759
|
|
20 12PX 0.00000 2.02214 0.00000 0.76925 0.00000
|
|
21 12PY 14.29331 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.09822 0.00000 -2.08269
|
|
23 13PX 0.00000 0.01796 0.00000 0.12084 0.00000
|
|
24 13PY 0.57419 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 -0.11747 0.00000 0.22837
|
|
26 14D 0 0.00000 0.00000 1.32443 0.00000 0.41871
|
|
27 14D+1 0.00000 -0.91592 0.00000 -0.22593 0.00000
|
|
28 14D-1 -6.35800 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 1.86820 0.00000 -0.06253
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.24992 0.00000 0.87306
|
|
32 15D+1 0.00000 -0.54955 0.00000 -0.11918 0.00000
|
|
33 15D-1 0.48177 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 -0.09627 0.00000 0.06652
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 -0.00636 0.00000 0.16528
|
|
37 16D+1 0.00000 -0.08404 0.00000 0.41525 0.00000
|
|
38 16D-1 -0.08725 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 -0.00344 0.00000 0.22620
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.02614 0.00000 0.09143
|
|
42 17D+1 0.00000 -0.05433 0.00000 0.06094 0.00000
|
|
43 17D-1 -0.12009 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.05211 0.00000 0.05499
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 -0.92267 0.00000 0.02740
|
|
47 18F+1 0.00000 -0.25356 0.00000 0.06066 0.00000
|
|
48 18F-1 -0.01491 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 -0.69298 0.00000 0.08766
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 -0.72924 0.00000 -0.62463 0.00000
|
|
52 18F-3 -2.62054 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.08587 0.00000 0.21640
|
|
54 19F+1 0.00000 0.44946 0.00000 -0.54141 0.00000
|
|
55 19F-1 -0.29853 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.18050 0.00000 0.62208
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 -0.42711 0.00000 0.17722 0.00000
|
|
59 19F-3 -0.50039 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.04496 0.00000 0.02254
|
|
61 20F+1 0.00000 -0.05678 0.00000 0.03977 0.00000
|
|
62 20F-1 -0.02264 0.00000 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.08317 0.00000 -0.06269
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.07851 0.00000 -0.09161 0.00000
|
|
66 20F-3 0.17713 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.56150 0.00000 -0.31260
|
|
68 21G+1 0.00000 0.70626 0.00000 0.41811 0.00000
|
|
69 21G-1 1.30320 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 -0.36781 0.00000 -0.22212
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.93566 0.00000 0.27237 0.00000
|
|
73 21G-3 1.73373 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 -0.69824 0.00000 -0.13363
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 -0.08749 0.00000 -0.01698
|
|
77 22G+1 0.00000 -0.07095 0.00000 -0.04808 0.00000
|
|
78 22G-1 -0.09620 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.01557 0.00000 -0.06053
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 -0.02493 0.00000 -0.01336 0.00000
|
|
82 22G-3 -0.14140 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.04684 0.00000 0.00941
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.04056 0.00000 0.09954
|
|
86 23H+1 0.00000 -0.01759 0.00000 0.02165 0.00000
|
|
87 23H-1 -0.13046 0.00000 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.04122 0.00000 0.12570
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 -0.08665 0.00000 0.02316 0.00000
|
|
91 23H-3 -0.10063 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.07614 0.00000 -0.00553
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.07017 0.00000 -0.03048 0.00000
|
|
95 23H-5 0.08549 0.00000 0.00000 0.00000 0.00000
|
|
96 2 O 1S -0.03558 0.00000 0.02215 0.00000 -0.00244
|
|
97 2S 0.03339 0.00000 -0.02719 0.00000 -0.00713
|
|
98 3S -0.16127 0.00000 0.07103 0.00000 -0.05451
|
|
99 4S 1.20500 0.00000 -0.51762 0.00000 0.29251
|
|
100 5S -6.67398 0.00000 2.21564 0.00000 -0.85183
|
|
101 6S -3.85958 0.00000 -0.74542 0.00000 -0.84917
|
|
102 7PX 0.00000 -0.01228 0.00000 -0.00926 0.00000
|
|
103 7PY 0.00642 0.00000 -0.00454 0.00000 0.00517
|
|
104 7PZ -0.02270 0.00000 -0.00492 0.00000 -0.01277
|
|
105 8PX 0.00000 0.01126 0.00000 -0.02162 0.00000
|
|
106 8PY -0.17490 0.00000 0.06776 0.00000 -0.03427
|
|
107 8PZ 0.08594 0.00000 -0.03298 0.00000 -0.01303
|
|
108 9PX 0.00000 -0.05782 0.00000 -0.01896 0.00000
|
|
109 9PY 1.15783 0.00000 -0.50101 0.00000 0.08093
|
|
110 9PZ -0.78187 0.00000 0.12262 0.00000 -0.16388
|
|
111 10PX 0.00000 -1.36557 0.00000 -0.39157 0.00000
|
|
112 10PY 0.40436 0.00000 1.04600 0.00000 1.16538
|
|
113 10PZ -1.21755 0.00000 0.59526 0.00000 0.51032
|
|
114 11PX 0.00000 -0.26877 0.00000 -0.17076 0.00000
|
|
115 11PY 0.15086 0.00000 0.37474 0.00000 0.18099
|
|
116 11PZ -0.26222 0.00000 0.06002 0.00000 -0.05766
|
|
117 12D 0 0.00244 0.00000 -0.00442 0.00000 0.02820
|
|
118 12D+1 0.00000 -0.00085 0.00000 -0.01101 0.00000
|
|
119 12D-1 -0.01481 0.00000 -0.00018 0.00000 -0.00261
|
|
120 12D+2 -0.00265 0.00000 0.00634 0.00000 -0.00005
|
|
121 12D-2 0.00000 0.00690 0.00000 -0.03078 0.00000
|
|
122 13D 0 0.00232 0.00000 0.00336 0.00000 -0.07499
|
|
123 13D+1 0.00000 0.01567 0.00000 0.02715 0.00000
|
|
124 13D-1 0.01858 0.00000 -0.00282 0.00000 0.00205
|
|
125 13D+2 0.01043 0.00000 -0.01978 0.00000 -0.01266
|
|
126 13D-2 0.00000 -0.04164 0.00000 0.06536 0.00000
|
|
127 14D 0 0.07120 0.00000 -0.10534 0.00000 0.53528
|
|
128 14D+1 0.00000 -0.03396 0.00000 -0.19405 0.00000
|
|
129 14D-1 0.03626 0.00000 -0.10578 0.00000 -0.02032
|
|
130 14D+2 0.18543 0.00000 0.01190 0.00000 0.01573
|
|
131 14D-2 0.00000 0.14365 0.00000 -0.58509 0.00000
|
|
132 15D 0 -0.74728 0.00000 0.58537 0.00000 0.45939
|
|
133 15D+1 0.00000 -0.53896 0.00000 -0.17002 0.00000
|
|
134 15D-1 -0.46439 0.00000 0.17288 0.00000 -0.14180
|
|
135 15D+2 -1.06169 0.00000 0.72997 0.00000 0.55144
|
|
136 15D-2 0.00000 0.85500 0.00000 0.40853 0.00000
|
|
137 16F 0 -0.00928 0.00000 0.02082 0.00000 0.00874
|
|
138 16F+1 0.00000 0.02678 0.00000 -0.00233 0.00000
|
|
139 16F-1 -0.00514 0.00000 0.00949 0.00000 -0.02445
|
|
140 16F+2 -0.01557 0.00000 -0.01158 0.00000 0.00011
|
|
141 16F-2 0.00000 0.01617 0.00000 0.00528 0.00000
|
|
142 16F+3 0.00000 0.00079 0.00000 -0.02133 0.00000
|
|
143 16F-3 0.00213 0.00000 -0.01896 0.00000 -0.00501
|
|
144 17F 0 0.04780 0.00000 -0.09911 0.00000 -0.03673
|
|
145 17F+1 0.00000 -0.11503 0.00000 0.00922 0.00000
|
|
146 17F-1 0.01937 0.00000 -0.03627 0.00000 0.10983
|
|
147 17F+2 0.08523 0.00000 0.04008 0.00000 0.00041
|
|
148 17F-2 0.00000 -0.07426 0.00000 -0.02679 0.00000
|
|
149 17F+3 0.00000 -0.00892 0.00000 0.08711 0.00000
|
|
150 17F-3 -0.02528 0.00000 0.09022 0.00000 0.02516
|
|
151 18F 0 -0.29639 0.00000 0.58203 0.00000 0.32808
|
|
152 18F+1 0.00000 0.61886 0.00000 -0.08450 0.00000
|
|
153 18F-1 -0.01809 0.00000 0.10809 0.00000 -0.89915
|
|
154 18F+2 -0.47670 0.00000 -0.20554 0.00000 0.03494
|
|
155 18F-2 0.00000 0.62973 0.00000 0.14227 0.00000
|
|
156 18F+3 0.00000 0.28701 0.00000 -0.55858 0.00000
|
|
157 18F-3 0.23246 0.00000 -0.55750 0.00000 -0.28454
|
|
158 19G 0 -0.00035 0.00000 -0.00051 0.00000 0.00146
|
|
159 19G+1 0.00000 -0.00159 0.00000 0.00053 0.00000
|
|
160 19G-1 -0.00333 0.00000 0.00461 0.00000 0.00005
|
|
161 19G+2 0.00016 0.00000 0.00096 0.00000 0.00126
|
|
162 19G-2 0.00000 -0.00072 0.00000 -0.00025 0.00000
|
|
163 19G+3 0.00000 -0.00394 0.00000 -0.00161 0.00000
|
|
164 19G-3 -0.00700 0.00000 0.00334 0.00000 -0.00021
|
|
165 19G+4 -0.00497 0.00000 0.00253 0.00000 0.00161
|
|
166 19G-4 0.00000 0.00311 0.00000 0.00346 0.00000
|
|
167 20G 0 0.00076 0.00000 -0.00088 0.00000 -0.01363
|
|
168 20G+1 0.00000 0.01036 0.00000 -0.00499 0.00000
|
|
169 20G-1 0.02038 0.00000 -0.02877 0.00000 -0.00877
|
|
170 20G+2 -0.00048 0.00000 -0.00998 0.00000 -0.01489
|
|
171 20G-2 0.00000 0.00809 0.00000 0.00271 0.00000
|
|
172 20G+3 0.00000 0.03336 0.00000 0.00605 0.00000
|
|
173 20G-3 0.04119 0.00000 -0.01980 0.00000 -0.00065
|
|
174 20G+4 0.03140 0.00000 -0.01540 0.00000 -0.01464
|
|
175 20G-4 0.00000 -0.02727 0.00000 -0.01979 0.00000
|
|
176 21H 0 -0.00124 0.00000 -0.00144 0.00000 -0.00353
|
|
177 21H+1 0.00000 0.00076 0.00000 0.00025 0.00000
|
|
178 21H-1 0.00038 0.00000 -0.00230 0.00000 0.00269
|
|
179 21H+2 -0.00170 0.00000 -0.00285 0.00000 -0.00372
|
|
180 21H-2 0.00000 -0.00282 0.00000 -0.00011 0.00000
|
|
181 21H+3 0.00000 0.00011 0.00000 0.00027 0.00000
|
|
182 21H-3 0.00274 0.00000 0.00093 0.00000 0.00280
|
|
183 21H+4 0.00184 0.00000 -0.00164 0.00000 -0.00147
|
|
184 21H-4 0.00000 -0.00256 0.00000 0.00040 0.00000
|
|
185 21H+5 0.00000 -0.00154 0.00000 0.00079 0.00000
|
|
186 21H-5 -0.00020 0.00000 0.00218 0.00000 0.00233
|
|
187 3 O 1S 0.03558 0.00000 0.02215 0.00000 -0.00244
|
|
188 2S -0.03339 0.00000 -0.02719 0.00000 -0.00713
|
|
189 3S 0.16127 0.00000 0.07103 0.00000 -0.05451
|
|
190 4S -1.20500 0.00000 -0.51762 0.00000 0.29251
|
|
191 5S 6.67398 0.00000 2.21564 0.00000 -0.85183
|
|
192 6S 3.85958 0.00000 -0.74542 0.00000 -0.84917
|
|
193 7PX 0.00000 -0.01228 0.00000 -0.00926 0.00000
|
|
194 7PY 0.00642 0.00000 0.00454 0.00000 -0.00517
|
|
195 7PZ 0.02270 0.00000 -0.00492 0.00000 -0.01277
|
|
196 8PX 0.00000 0.01126 0.00000 -0.02162 0.00000
|
|
197 8PY -0.17490 0.00000 -0.06776 0.00000 0.03427
|
|
198 8PZ -0.08594 0.00000 -0.03298 0.00000 -0.01303
|
|
199 9PX 0.00000 -0.05782 0.00000 -0.01896 0.00000
|
|
200 9PY 1.15783 0.00000 0.50101 0.00000 -0.08093
|
|
201 9PZ 0.78187 0.00000 0.12262 0.00000 -0.16388
|
|
202 10PX 0.00000 -1.36557 0.00000 -0.39157 0.00000
|
|
203 10PY 0.40436 0.00000 -1.04600 0.00000 -1.16538
|
|
204 10PZ 1.21755 0.00000 0.59526 0.00000 0.51032
|
|
205 11PX 0.00000 -0.26877 0.00000 -0.17076 0.00000
|
|
206 11PY 0.15086 0.00000 -0.37474 0.00000 -0.18099
|
|
207 11PZ 0.26222 0.00000 0.06002 0.00000 -0.05766
|
|
208 12D 0 -0.00244 0.00000 -0.00442 0.00000 0.02820
|
|
209 12D+1 0.00000 -0.00085 0.00000 -0.01101 0.00000
|
|
210 12D-1 -0.01481 0.00000 0.00018 0.00000 0.00261
|
|
211 12D+2 0.00265 0.00000 0.00634 0.00000 -0.00005
|
|
212 12D-2 0.00000 -0.00690 0.00000 0.03078 0.00000
|
|
213 13D 0 -0.00232 0.00000 0.00336 0.00000 -0.07499
|
|
214 13D+1 0.00000 0.01567 0.00000 0.02715 0.00000
|
|
215 13D-1 0.01858 0.00000 0.00282 0.00000 -0.00205
|
|
216 13D+2 -0.01043 0.00000 -0.01978 0.00000 -0.01266
|
|
217 13D-2 0.00000 0.04164 0.00000 -0.06536 0.00000
|
|
218 14D 0 -0.07120 0.00000 -0.10534 0.00000 0.53528
|
|
219 14D+1 0.00000 -0.03396 0.00000 -0.19405 0.00000
|
|
220 14D-1 0.03626 0.00000 0.10578 0.00000 0.02032
|
|
221 14D+2 -0.18543 0.00000 0.01190 0.00000 0.01573
|
|
222 14D-2 0.00000 -0.14365 0.00000 0.58509 0.00000
|
|
223 15D 0 0.74728 0.00000 0.58537 0.00000 0.45939
|
|
224 15D+1 0.00000 -0.53896 0.00000 -0.17002 0.00000
|
|
225 15D-1 -0.46439 0.00000 -0.17288 0.00000 0.14180
|
|
226 15D+2 1.06169 0.00000 0.72997 0.00000 0.55144
|
|
227 15D-2 0.00000 -0.85500 0.00000 -0.40853 0.00000
|
|
228 16F 0 0.00928 0.00000 0.02082 0.00000 0.00874
|
|
229 16F+1 0.00000 0.02678 0.00000 -0.00233 0.00000
|
|
230 16F-1 -0.00514 0.00000 -0.00949 0.00000 0.02445
|
|
231 16F+2 0.01557 0.00000 -0.01158 0.00000 0.00011
|
|
232 16F-2 0.00000 -0.01617 0.00000 -0.00528 0.00000
|
|
233 16F+3 0.00000 0.00079 0.00000 -0.02133 0.00000
|
|
234 16F-3 0.00213 0.00000 0.01896 0.00000 0.00501
|
|
235 17F 0 -0.04780 0.00000 -0.09911 0.00000 -0.03673
|
|
236 17F+1 0.00000 -0.11503 0.00000 0.00922 0.00000
|
|
237 17F-1 0.01937 0.00000 0.03627 0.00000 -0.10983
|
|
238 17F+2 -0.08523 0.00000 0.04008 0.00000 0.00041
|
|
239 17F-2 0.00000 0.07426 0.00000 0.02679 0.00000
|
|
240 17F+3 0.00000 -0.00892 0.00000 0.08711 0.00000
|
|
241 17F-3 -0.02528 0.00000 -0.09022 0.00000 -0.02516
|
|
242 18F 0 0.29639 0.00000 0.58203 0.00000 0.32808
|
|
243 18F+1 0.00000 0.61886 0.00000 -0.08450 0.00000
|
|
244 18F-1 -0.01809 0.00000 -0.10809 0.00000 0.89915
|
|
245 18F+2 0.47670 0.00000 -0.20554 0.00000 0.03494
|
|
246 18F-2 0.00000 -0.62973 0.00000 -0.14227 0.00000
|
|
247 18F+3 0.00000 0.28701 0.00000 -0.55858 0.00000
|
|
248 18F-3 0.23246 0.00000 0.55750 0.00000 0.28454
|
|
249 19G 0 0.00035 0.00000 -0.00051 0.00000 0.00146
|
|
250 19G+1 0.00000 -0.00159 0.00000 0.00053 0.00000
|
|
251 19G-1 -0.00333 0.00000 -0.00461 0.00000 -0.00005
|
|
252 19G+2 -0.00016 0.00000 0.00096 0.00000 0.00126
|
|
253 19G-2 0.00000 0.00072 0.00000 0.00025 0.00000
|
|
254 19G+3 0.00000 -0.00394 0.00000 -0.00161 0.00000
|
|
255 19G-3 -0.00700 0.00000 -0.00334 0.00000 0.00021
|
|
256 19G+4 0.00497 0.00000 0.00253 0.00000 0.00161
|
|
257 19G-4 0.00000 -0.00311 0.00000 -0.00346 0.00000
|
|
258 20G 0 -0.00076 0.00000 -0.00088 0.00000 -0.01363
|
|
259 20G+1 0.00000 0.01036 0.00000 -0.00499 0.00000
|
|
260 20G-1 0.02038 0.00000 0.02877 0.00000 0.00877
|
|
261 20G+2 0.00048 0.00000 -0.00998 0.00000 -0.01489
|
|
262 20G-2 0.00000 -0.00809 0.00000 -0.00271 0.00000
|
|
263 20G+3 0.00000 0.03336 0.00000 0.00605 0.00000
|
|
264 20G-3 0.04119 0.00000 0.01980 0.00000 0.00065
|
|
265 20G+4 -0.03140 0.00000 -0.01540 0.00000 -0.01464
|
|
266 20G-4 0.00000 0.02727 0.00000 0.01979 0.00000
|
|
267 21H 0 0.00124 0.00000 -0.00144 0.00000 -0.00353
|
|
268 21H+1 0.00000 0.00076 0.00000 0.00025 0.00000
|
|
269 21H-1 0.00038 0.00000 0.00230 0.00000 -0.00269
|
|
270 21H+2 0.00170 0.00000 -0.00285 0.00000 -0.00372
|
|
271 21H-2 0.00000 0.00282 0.00000 0.00011 0.00000
|
|
272 21H+3 0.00000 0.00011 0.00000 0.00027 0.00000
|
|
273 21H-3 0.00274 0.00000 -0.00093 0.00000 -0.00280
|
|
274 21H+4 -0.00184 0.00000 -0.00164 0.00000 -0.00147
|
|
275 21H-4 0.00000 0.00256 0.00000 -0.00040 0.00000
|
|
276 21H+5 0.00000 -0.00154 0.00000 0.00079 0.00000
|
|
277 21H-5 -0.00020 0.00000 -0.00218 0.00000 -0.00233
|
|
91 92 93 94 95
|
|
(A2)--V (B2)--V (A2)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 3.06968 3.08575 3.09842 3.14807 3.14812
|
|
1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.01549
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.04411
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.02027
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.75265
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 2.88762
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 -2.15848
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 -0.29334
|
|
8 8PX 0.00000 0.00000 0.00000 -0.07460 0.00000
|
|
9 8PY 0.00000 -0.03979 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 -0.01038
|
|
11 9PX 0.00000 0.00000 0.00000 0.25476 0.00000
|
|
12 9PY 0.00000 0.02665 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.06069
|
|
14 10PX 0.00000 0.00000 0.00000 0.59809 0.00000
|
|
15 10PY 0.00000 -0.54840 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.26993
|
|
17 11PX 0.00000 0.00000 0.00000 0.29471 0.00000
|
|
18 11PY 0.00000 3.91402 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.97282
|
|
20 12PX 0.00000 0.00000 0.00000 2.30010 0.00000
|
|
21 12PY 0.00000 4.05829 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 2.61484
|
|
23 13PX 0.00000 0.00000 0.00000 -0.34361 0.00000
|
|
24 13PY 0.00000 -0.02439 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 -0.22399
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 -0.46057
|
|
27 14D+1 0.00000 0.00000 0.00000 -0.43133 0.00000
|
|
28 14D-1 0.00000 0.31976 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 -0.09621
|
|
30 14D-2 -0.08578 0.00000 -0.18935 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 -0.78434
|
|
32 15D+1 0.00000 0.00000 0.00000 -0.84110 0.00000
|
|
33 15D-1 0.00000 -1.42114 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 -0.61294
|
|
35 15D-2 -0.79256 0.00000 -0.13033 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.42676
|
|
37 16D+1 0.00000 0.00000 0.00000 0.03087 0.00000
|
|
38 16D-1 0.00000 0.29504 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 -0.01547
|
|
40 16D-2 -0.45582 0.00000 -0.09629 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.03070
|
|
42 17D+1 0.00000 0.00000 0.00000 -0.04560 0.00000
|
|
43 17D-1 0.00000 0.04665 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 -0.00958
|
|
45 17D-2 -0.12676 0.00000 -0.02851 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 -0.11218
|
|
47 18F+1 0.00000 0.00000 0.00000 0.05804 0.00000
|
|
48 18F-1 0.00000 -1.11580 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 -0.46025
|
|
50 18F-2 -0.58149 0.00000 -0.59916 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 -0.04618 0.00000
|
|
52 18F-3 0.00000 -0.49527 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 -0.29589
|
|
54 19F+1 0.00000 0.00000 0.00000 -0.34732 0.00000
|
|
55 19F-1 0.00000 -1.08071 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.26964
|
|
57 19F-2 1.09001 0.00000 0.03922 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 -1.70060 0.00000
|
|
59 19F-3 0.00000 -0.99485 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.03749
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00543 0.00000
|
|
62 20F-1 0.00000 0.17596 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00368
|
|
64 20F-2 -0.19241 0.00000 0.01446 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.20887 0.00000
|
|
66 20F-3 0.00000 0.00680 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.15795
|
|
68 21G+1 0.00000 0.00000 0.00000 0.17686 0.00000
|
|
69 21G-1 0.00000 1.20312 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.12719
|
|
71 21G-2 0.42242 0.00000 0.60210 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.02882 0.00000
|
|
73 21G-3 0.00000 0.84400 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.92993
|
|
75 21G-4 0.07189 0.00000 0.29124 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.01633
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00157 0.00000
|
|
78 22G-1 0.00000 0.01419 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.05287
|
|
80 22G-2 -0.07395 0.00000 -0.02610 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.12358 0.00000
|
|
82 22G-3 0.00000 -0.00547 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 -0.08020
|
|
84 22G-4 0.04376 0.00000 -0.00132 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 -0.02927
|
|
86 23H+1 0.00000 0.00000 0.00000 -0.03401 0.00000
|
|
87 23H-1 0.00000 -0.04875 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 -0.02049
|
|
89 23H-2 -0.01680 0.00000 -0.09710 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 -0.09592 0.00000
|
|
91 23H-3 0.00000 0.06193 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.02365
|
|
93 23H-4 -0.15306 0.00000 -0.02986 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.11567 0.00000
|
|
95 23H-5 0.00000 0.02863 0.00000 0.00000 0.00000
|
|
96 2 O 1S 0.00000 0.01631 0.00000 0.00000 0.03708
|
|
97 2S 0.00000 -0.02624 0.00000 0.00000 -0.02505
|
|
98 3S 0.00000 0.00757 0.00000 0.00000 0.20212
|
|
99 4S 0.00000 0.11403 0.00000 0.00000 -0.96952
|
|
100 5S 0.00000 -1.54210 0.00000 0.00000 1.22438
|
|
101 6S 0.00000 -2.53797 0.00000 0.00000 0.13590
|
|
102 7PX -0.00174 0.00000 0.00033 0.00958 0.00000
|
|
103 7PY 0.00000 0.01974 0.00000 0.00000 0.01091
|
|
104 7PZ 0.00000 -0.01959 0.00000 0.00000 -0.00576
|
|
105 8PX -0.01463 0.00000 -0.00347 0.02117 0.00000
|
|
106 8PY 0.00000 -0.06346 0.00000 0.00000 0.02132
|
|
107 8PZ 0.00000 0.05607 0.00000 0.00000 0.00284
|
|
108 9PX -0.05728 0.00000 0.01117 0.20615 0.00000
|
|
109 9PY 0.00000 0.42296 0.00000 0.00000 0.11496
|
|
110 9PZ 0.00000 -0.20107 0.00000 0.00000 -0.01159
|
|
111 10PX 0.39372 0.00000 -0.11698 -1.45777 0.00000
|
|
112 10PY 0.00000 1.02611 0.00000 0.00000 -0.60210
|
|
113 10PZ 0.00000 -2.87724 0.00000 0.00000 -0.70600
|
|
114 11PX 0.02624 0.00000 0.01246 -0.11103 0.00000
|
|
115 11PY 0.00000 0.31342 0.00000 0.00000 -0.08303
|
|
116 11PZ 0.00000 -0.54567 0.00000 0.00000 -0.13816
|
|
117 12D 0 0.00000 -0.00739 0.00000 0.00000 0.00047
|
|
118 12D+1 0.02362 0.00000 -0.03874 -0.02101 0.00000
|
|
119 12D-1 0.00000 -0.00035 0.00000 0.00000 -0.00597
|
|
120 12D+2 0.00000 0.01170 0.00000 0.00000 0.02902
|
|
121 12D-2 -0.01113 0.00000 -0.02669 -0.00183 0.00000
|
|
122 13D 0 0.00000 0.03325 0.00000 0.00000 0.00934
|
|
123 13D+1 -0.06090 0.00000 0.09265 0.05420 0.00000
|
|
124 13D-1 0.00000 -0.04776 0.00000 0.00000 0.00362
|
|
125 13D+2 0.00000 -0.03874 0.00000 0.00000 -0.06510
|
|
126 13D-2 0.03400 0.00000 0.06496 -0.00952 0.00000
|
|
127 14D 0 0.00000 -0.12340 0.00000 0.00000 0.03342
|
|
128 14D+1 0.44056 0.00000 -0.76655 -0.37314 0.00000
|
|
129 14D-1 0.00000 0.04527 0.00000 0.00000 -0.12381
|
|
130 14D+2 0.00000 0.29414 0.00000 0.00000 0.56160
|
|
131 14D-2 -0.20493 0.00000 -0.53111 -0.07594 0.00000
|
|
132 15D 0 0.00000 -0.81578 0.00000 0.00000 -0.75382
|
|
133 15D+1 0.23167 0.00000 0.90533 -0.62134 0.00000
|
|
134 15D-1 0.00000 1.99470 0.00000 0.00000 0.54861
|
|
135 15D+2 0.00000 0.01840 0.00000 0.00000 -0.18985
|
|
136 15D-2 -0.33539 0.00000 0.55051 1.12309 0.00000
|
|
137 16F 0 0.00000 0.01659 0.00000 0.00000 -0.00929
|
|
138 16F+1 0.00408 0.00000 0.01814 -0.01303 0.00000
|
|
139 16F-1 0.00000 0.01852 0.00000 0.00000 0.00316
|
|
140 16F+2 0.00000 0.01332 0.00000 0.00000 0.01436
|
|
141 16F-2 -0.01927 0.00000 -0.01259 0.02486 0.00000
|
|
142 16F+3 -0.01491 0.00000 0.00926 0.00876 0.00000
|
|
143 16F-3 0.00000 -0.00196 0.00000 0.00000 -0.01627
|
|
144 17F 0 0.00000 -0.07771 0.00000 0.00000 0.04310
|
|
145 17F+1 -0.01794 0.00000 -0.08594 0.05892 0.00000
|
|
146 17F-1 0.00000 -0.09367 0.00000 0.00000 -0.02379
|
|
147 17F+2 0.00000 -0.06642 0.00000 0.00000 -0.06655
|
|
148 17F-2 0.08786 0.00000 0.06093 -0.11868 0.00000
|
|
149 17F+3 0.06684 0.00000 -0.04612 -0.04856 0.00000
|
|
150 17F-3 0.00000 0.00573 0.00000 0.00000 0.07104
|
|
151 18F 0 0.00000 0.67967 0.00000 0.00000 -0.29433
|
|
152 18F+1 0.16874 0.00000 0.55750 -0.40329 0.00000
|
|
153 18F-1 0.00000 0.95235 0.00000 0.00000 0.29883
|
|
154 18F+2 0.00000 0.82732 0.00000 0.00000 0.51080
|
|
155 18F-2 -0.72969 0.00000 -0.41875 0.99029 0.00000
|
|
156 18F+3 -0.59730 0.00000 0.27528 0.52467 0.00000
|
|
157 18F-3 0.00000 -0.08617 0.00000 0.00000 -0.48317
|
|
158 19G 0 0.00000 -0.00626 0.00000 0.00000 -0.00400
|
|
159 19G+1 -0.00056 0.00000 -0.00085 -0.00169 0.00000
|
|
160 19G-1 0.00000 0.00262 0.00000 0.00000 -0.00399
|
|
161 19G+2 0.00000 -0.00915 0.00000 0.00000 -0.00480
|
|
162 19G-2 0.00097 0.00000 0.00485 -0.00262 0.00000
|
|
163 19G+3 0.00287 0.00000 0.00143 -0.00599 0.00000
|
|
164 19G-3 0.00000 0.00448 0.00000 0.00000 0.00295
|
|
165 19G+4 0.00000 -0.00063 0.00000 0.00000 -0.00027
|
|
166 19G-4 -0.00096 0.00000 0.00306 0.00596 0.00000
|
|
167 20G 0 0.00000 0.04644 0.00000 0.00000 0.02664
|
|
168 20G+1 0.00193 0.00000 0.00612 0.01390 0.00000
|
|
169 20G-1 0.00000 -0.01649 0.00000 0.00000 0.02678
|
|
170 20G+2 0.00000 0.06754 0.00000 0.00000 0.03183
|
|
171 20G-2 -0.01081 0.00000 -0.02637 0.01928 0.00000
|
|
172 20G+3 -0.02702 0.00000 -0.01088 0.04682 0.00000
|
|
173 20G-3 0.00000 -0.03878 0.00000 0.00000 -0.01908
|
|
174 20G+4 0.00000 0.00251 0.00000 0.00000 0.00191
|
|
175 20G-4 0.01343 0.00000 -0.01614 -0.04460 0.00000
|
|
176 21H 0 0.00000 0.00048 0.00000 0.00000 0.00192
|
|
177 21H+1 -0.00104 0.00000 -0.00134 0.00175 0.00000
|
|
178 21H-1 0.00000 -0.00667 0.00000 0.00000 -0.00095
|
|
179 21H+2 0.00000 -0.00008 0.00000 0.00000 0.00196
|
|
180 21H-2 0.00152 0.00000 -0.00146 0.00020 0.00000
|
|
181 21H+3 -0.00247 0.00000 -0.00398 0.00521 0.00000
|
|
182 21H-3 0.00000 -0.00525 0.00000 0.00000 -0.00328
|
|
183 21H+4 0.00000 -0.00279 0.00000 0.00000 -0.00221
|
|
184 21H-4 0.00513 0.00000 0.00098 -0.00673 0.00000
|
|
185 21H+5 0.00298 0.00000 -0.00166 -0.00416 0.00000
|
|
186 21H-5 0.00000 0.00020 0.00000 0.00000 0.00009
|
|
187 3 O 1S 0.00000 -0.01631 0.00000 0.00000 0.03708
|
|
188 2S 0.00000 0.02624 0.00000 0.00000 -0.02505
|
|
189 3S 0.00000 -0.00757 0.00000 0.00000 0.20212
|
|
190 4S 0.00000 -0.11403 0.00000 0.00000 -0.96952
|
|
191 5S 0.00000 1.54210 0.00000 0.00000 1.22438
|
|
192 6S 0.00000 2.53797 0.00000 0.00000 0.13590
|
|
193 7PX 0.00174 0.00000 -0.00033 0.00958 0.00000
|
|
194 7PY 0.00000 0.01974 0.00000 0.00000 -0.01091
|
|
195 7PZ 0.00000 0.01959 0.00000 0.00000 -0.00576
|
|
196 8PX 0.01463 0.00000 0.00347 0.02117 0.00000
|
|
197 8PY 0.00000 -0.06346 0.00000 0.00000 -0.02132
|
|
198 8PZ 0.00000 -0.05607 0.00000 0.00000 0.00284
|
|
199 9PX 0.05728 0.00000 -0.01117 0.20615 0.00000
|
|
200 9PY 0.00000 0.42296 0.00000 0.00000 -0.11496
|
|
201 9PZ 0.00000 0.20107 0.00000 0.00000 -0.01159
|
|
202 10PX -0.39372 0.00000 0.11698 -1.45777 0.00000
|
|
203 10PY 0.00000 1.02611 0.00000 0.00000 0.60210
|
|
204 10PZ 0.00000 2.87724 0.00000 0.00000 -0.70600
|
|
205 11PX -0.02624 0.00000 -0.01246 -0.11103 0.00000
|
|
206 11PY 0.00000 0.31342 0.00000 0.00000 0.08303
|
|
207 11PZ 0.00000 0.54567 0.00000 0.00000 -0.13816
|
|
208 12D 0 0.00000 0.00739 0.00000 0.00000 0.00047
|
|
209 12D+1 -0.02362 0.00000 0.03874 -0.02101 0.00000
|
|
210 12D-1 0.00000 -0.00035 0.00000 0.00000 0.00597
|
|
211 12D+2 0.00000 -0.01170 0.00000 0.00000 0.02902
|
|
212 12D-2 -0.01113 0.00000 -0.02669 0.00183 0.00000
|
|
213 13D 0 0.00000 -0.03325 0.00000 0.00000 0.00934
|
|
214 13D+1 0.06090 0.00000 -0.09265 0.05420 0.00000
|
|
215 13D-1 0.00000 -0.04776 0.00000 0.00000 -0.00362
|
|
216 13D+2 0.00000 0.03874 0.00000 0.00000 -0.06510
|
|
217 13D-2 0.03400 0.00000 0.06496 0.00952 0.00000
|
|
218 14D 0 0.00000 0.12340 0.00000 0.00000 0.03342
|
|
219 14D+1 -0.44056 0.00000 0.76655 -0.37314 0.00000
|
|
220 14D-1 0.00000 0.04527 0.00000 0.00000 0.12381
|
|
221 14D+2 0.00000 -0.29414 0.00000 0.00000 0.56160
|
|
222 14D-2 -0.20493 0.00000 -0.53111 0.07594 0.00000
|
|
223 15D 0 0.00000 0.81578 0.00000 0.00000 -0.75382
|
|
224 15D+1 -0.23167 0.00000 -0.90533 -0.62134 0.00000
|
|
225 15D-1 0.00000 1.99470 0.00000 0.00000 -0.54861
|
|
226 15D+2 0.00000 -0.01840 0.00000 0.00000 -0.18985
|
|
227 15D-2 -0.33539 0.00000 0.55051 -1.12309 0.00000
|
|
228 16F 0 0.00000 -0.01659 0.00000 0.00000 -0.00929
|
|
229 16F+1 -0.00408 0.00000 -0.01814 -0.01303 0.00000
|
|
230 16F-1 0.00000 0.01852 0.00000 0.00000 -0.00316
|
|
231 16F+2 0.00000 -0.01332 0.00000 0.00000 0.01436
|
|
232 16F-2 -0.01927 0.00000 -0.01259 -0.02486 0.00000
|
|
233 16F+3 0.01491 0.00000 -0.00926 0.00876 0.00000
|
|
234 16F-3 0.00000 -0.00196 0.00000 0.00000 0.01627
|
|
235 17F 0 0.00000 0.07771 0.00000 0.00000 0.04310
|
|
236 17F+1 0.01794 0.00000 0.08594 0.05892 0.00000
|
|
237 17F-1 0.00000 -0.09367 0.00000 0.00000 0.02379
|
|
238 17F+2 0.00000 0.06642 0.00000 0.00000 -0.06655
|
|
239 17F-2 0.08786 0.00000 0.06093 0.11868 0.00000
|
|
240 17F+3 -0.06684 0.00000 0.04612 -0.04856 0.00000
|
|
241 17F-3 0.00000 0.00573 0.00000 0.00000 -0.07104
|
|
242 18F 0 0.00000 -0.67967 0.00000 0.00000 -0.29433
|
|
243 18F+1 -0.16874 0.00000 -0.55750 -0.40329 0.00000
|
|
244 18F-1 0.00000 0.95235 0.00000 0.00000 -0.29883
|
|
245 18F+2 0.00000 -0.82732 0.00000 0.00000 0.51080
|
|
246 18F-2 -0.72969 0.00000 -0.41875 -0.99029 0.00000
|
|
247 18F+3 0.59730 0.00000 -0.27528 0.52467 0.00000
|
|
248 18F-3 0.00000 -0.08617 0.00000 0.00000 0.48317
|
|
249 19G 0 0.00000 0.00626 0.00000 0.00000 -0.00400
|
|
250 19G+1 0.00056 0.00000 0.00085 -0.00169 0.00000
|
|
251 19G-1 0.00000 0.00262 0.00000 0.00000 0.00399
|
|
252 19G+2 0.00000 0.00915 0.00000 0.00000 -0.00480
|
|
253 19G-2 0.00097 0.00000 0.00485 0.00262 0.00000
|
|
254 19G+3 -0.00287 0.00000 -0.00143 -0.00599 0.00000
|
|
255 19G-3 0.00000 0.00448 0.00000 0.00000 -0.00295
|
|
256 19G+4 0.00000 0.00063 0.00000 0.00000 -0.00027
|
|
257 19G-4 -0.00096 0.00000 0.00306 -0.00596 0.00000
|
|
258 20G 0 0.00000 -0.04644 0.00000 0.00000 0.02664
|
|
259 20G+1 -0.00193 0.00000 -0.00612 0.01390 0.00000
|
|
260 20G-1 0.00000 -0.01649 0.00000 0.00000 -0.02678
|
|
261 20G+2 0.00000 -0.06754 0.00000 0.00000 0.03183
|
|
262 20G-2 -0.01081 0.00000 -0.02637 -0.01928 0.00000
|
|
263 20G+3 0.02702 0.00000 0.01088 0.04682 0.00000
|
|
264 20G-3 0.00000 -0.03878 0.00000 0.00000 0.01908
|
|
265 20G+4 0.00000 -0.00251 0.00000 0.00000 0.00191
|
|
266 20G-4 0.01343 0.00000 -0.01614 0.04460 0.00000
|
|
267 21H 0 0.00000 -0.00048 0.00000 0.00000 0.00192
|
|
268 21H+1 0.00104 0.00000 0.00134 0.00175 0.00000
|
|
269 21H-1 0.00000 -0.00667 0.00000 0.00000 0.00095
|
|
270 21H+2 0.00000 0.00008 0.00000 0.00000 0.00196
|
|
271 21H-2 0.00152 0.00000 -0.00146 -0.00020 0.00000
|
|
272 21H+3 0.00247 0.00000 0.00398 0.00521 0.00000
|
|
273 21H-3 0.00000 -0.00525 0.00000 0.00000 0.00328
|
|
274 21H+4 0.00000 0.00279 0.00000 0.00000 -0.00221
|
|
275 21H-4 0.00513 0.00000 0.00098 0.00673 0.00000
|
|
276 21H+5 -0.00298 0.00000 0.00166 -0.00416 0.00000
|
|
277 21H-5 0.00000 0.00020 0.00000 0.00000 -0.00009
|
|
96 97 98 99 100
|
|
(A1)--V (B2)--V (A1)--V (B2)--V (B1)--V
|
|
Eigenvalues -- 3.16362 3.16726 3.24084 3.25724 3.31751
|
|
1 1 S 1S 0.00389 0.00000 0.00477 0.00000 0.00000
|
|
2 2S -0.04073 0.00000 -0.00550 0.00000 0.00000
|
|
3 3S -0.11628 0.00000 0.04118 0.00000 0.00000
|
|
4 4S -1.22821 0.00000 0.08162 0.00000 0.00000
|
|
5 5S 3.30922 0.00000 -0.28493 0.00000 0.00000
|
|
6 6S 2.24438 0.00000 -0.20644 0.00000 0.00000
|
|
7 7S 0.01030 0.00000 -0.07911 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.01024
|
|
9 8PY 0.00000 -0.00932 0.00000 -0.03803 0.00000
|
|
10 8PZ -0.01630 0.00000 0.02123 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 -0.02630
|
|
12 9PY 0.00000 0.04793 0.00000 0.10380 0.00000
|
|
13 9PZ 0.08329 0.00000 -0.04673 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 -0.01747
|
|
15 10PY 0.00000 0.36964 0.00000 0.16544 0.00000
|
|
16 10PZ 0.48894 0.00000 -0.03252 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 -0.17783
|
|
18 11PY 0.00000 -2.50451 0.00000 0.09333 0.00000
|
|
19 11PZ -2.19861 0.00000 -0.29328 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 -1.39419
|
|
21 12PY 0.00000 3.36843 0.00000 7.12674 0.00000
|
|
22 12PZ -0.98116 0.00000 -0.65488 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.03867
|
|
24 13PY 0.00000 0.13226 0.00000 -0.10002 0.00000
|
|
25 13PZ -0.19940 0.00000 0.10825 0.00000 0.00000
|
|
26 14D 0 1.34084 0.00000 -0.50673 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 -0.27208
|
|
28 14D-1 0.00000 0.09686 0.00000 -0.16854 0.00000
|
|
29 14D+2 0.96996 0.00000 0.22153 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.40554 0.00000 0.89474 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.62383
|
|
33 15D-1 0.00000 1.45005 0.00000 -0.13188 0.00000
|
|
34 15D+2 -0.79763 0.00000 0.18475 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 -0.27778 0.00000 -0.39203 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 -0.35961
|
|
38 16D-1 0.00000 -0.12526 0.00000 0.26660 0.00000
|
|
39 16D+2 0.02483 0.00000 0.05803 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 -0.00925 0.00000 -0.02143 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 -0.02806
|
|
43 17D-1 0.00000 -0.00605 0.00000 0.03867 0.00000
|
|
44 17D+2 0.03914 0.00000 0.00181 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 -0.64642 0.00000 0.75656 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.68302
|
|
48 18F-1 0.00000 -1.49869 0.00000 -1.26948 0.00000
|
|
49 18F+2 -0.16694 0.00000 0.19738 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 1.01328
|
|
52 18F-3 0.00000 -0.68596 0.00000 -1.73704 0.00000
|
|
53 19F 0 0.17675 0.00000 0.32179 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.06611
|
|
55 19F-1 0.00000 -1.17709 0.00000 -1.09892 0.00000
|
|
56 19F+2 0.19604 0.00000 0.46397 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.24747
|
|
59 19F-3 0.00000 0.42957 0.00000 -0.77154 0.00000
|
|
60 20F 0 0.11476 0.00000 -0.07537 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 -0.05457
|
|
62 20F-1 0.00000 0.11647 0.00000 0.13773 0.00000
|
|
63 20F+2 0.17405 0.00000 -0.06513 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 -0.05160
|
|
66 20F-3 0.00000 0.06621 0.00000 0.13471 0.00000
|
|
67 21G 0 -0.22970 0.00000 -0.43380 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 -0.28319
|
|
69 21G-1 0.00000 1.45808 0.00000 0.29984 0.00000
|
|
70 21G+2 -0.28920 0.00000 -0.02391 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 -0.01021
|
|
73 21G-3 0.00000 -0.33665 0.00000 0.46949 0.00000
|
|
74 21G+4 0.33483 0.00000 -0.04857 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 -0.01834 0.00000 -0.01796 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 -0.00569
|
|
78 22G-1 0.00000 -0.10624 0.00000 0.05282 0.00000
|
|
79 22G+2 -0.04877 0.00000 -0.06830 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 -0.06256
|
|
82 22G-3 0.00000 0.01097 0.00000 0.01731 0.00000
|
|
83 22G+4 -0.04581 0.00000 -0.04672 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.01909 0.00000 -0.00115 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 -0.01369
|
|
87 23H-1 0.00000 -0.00964 0.00000 0.08962 0.00000
|
|
88 23H+2 0.05396 0.00000 0.00913 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 -0.06660
|
|
91 23H-3 0.00000 0.04200 0.00000 0.05773 0.00000
|
|
92 23H+4 0.03043 0.00000 0.04419 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 -0.08925
|
|
95 23H-5 0.00000 0.03388 0.00000 0.13509 0.00000
|
|
96 2 O 1S 0.01985 -0.00650 0.01621 -0.01750 0.00000
|
|
97 2S -0.03592 0.02384 -0.01687 0.00573 0.00000
|
|
98 3S 0.01700 0.05168 0.06216 -0.13293 0.00000
|
|
99 4S -0.22687 -0.19709 -0.25973 0.75403 0.00000
|
|
100 5S 0.70293 -0.16734 -0.59636 -2.20721 0.00000
|
|
101 6S -1.79067 0.02904 0.55612 -2.64836 0.00000
|
|
102 7PX 0.00000 0.00000 0.00000 0.00000 -0.00679
|
|
103 7PY 0.01029 -0.01820 0.02557 0.00601 0.00000
|
|
104 7PZ -0.00646 0.00738 -0.00614 0.01725 0.00000
|
|
105 8PX 0.00000 0.00000 0.00000 0.00000 -0.01834
|
|
106 8PY 0.01147 0.01734 0.00972 -0.05029 0.00000
|
|
107 8PZ -0.00528 0.02072 -0.00251 0.07511 0.00000
|
|
108 9PX 0.00000 0.00000 0.00000 0.00000 -0.10354
|
|
109 9PY -0.19860 0.05743 0.29747 0.31209 0.00000
|
|
110 9PZ -0.00388 0.01615 -0.16142 0.13293 0.00000
|
|
111 10PX 0.00000 0.00000 0.00000 0.00000 0.88883
|
|
112 10PY 1.84875 -1.78329 -0.17816 0.15866 0.00000
|
|
113 10PZ -0.00118 -1.47301 0.37042 -3.08315 0.00000
|
|
114 11PX 0.00000 0.00000 0.00000 0.00000 0.16441
|
|
115 11PY 0.61200 -0.29569 -0.05474 0.27992 0.00000
|
|
116 11PZ 0.03833 -0.25717 0.14693 -0.53282 0.00000
|
|
117 12D 0 -0.00229 0.01439 -0.03425 0.02789 0.00000
|
|
118 12D+1 0.00000 0.00000 0.00000 0.00000 -0.04646
|
|
119 12D-1 0.01618 0.00781 0.00021 0.01693 0.00000
|
|
120 12D+2 -0.02934 -0.00784 0.02229 -0.02770 0.00000
|
|
121 12D-2 0.00000 0.00000 0.00000 0.00000 -0.01087
|
|
122 13D 0 -0.00719 -0.00883 0.07559 -0.05877 0.00000
|
|
123 13D+1 0.00000 0.00000 0.00000 0.00000 0.11092
|
|
124 13D-1 -0.04937 -0.01479 0.00434 -0.05810 0.00000
|
|
125 13D+2 0.05056 0.04722 -0.06730 0.06702 0.00000
|
|
126 13D-2 0.00000 0.00000 0.00000 0.00000 0.03375
|
|
127 14D 0 -0.08962 0.27136 -0.71933 0.61306 0.00000
|
|
128 14D+1 0.00000 0.00000 0.00000 0.00000 -0.98126
|
|
129 14D-1 0.24989 0.17259 0.06115 0.37688 0.00000
|
|
130 14D+2 -0.68889 -0.11032 0.47202 -0.51075 0.00000
|
|
131 14D-2 0.00000 0.00000 0.00000 0.00000 -0.19694
|
|
132 15D 0 0.57878 -1.13675 1.11070 -2.00629 0.00000
|
|
133 15D+1 0.00000 0.00000 0.00000 0.00000 1.47841
|
|
134 15D-1 0.39863 0.22231 -0.11848 0.76758 0.00000
|
|
135 15D+2 1.74990 -1.59701 -0.45687 0.12362 0.00000
|
|
136 15D-2 0.00000 0.00000 0.00000 0.00000 -0.15908
|
|
137 16F 0 0.00223 0.01535 0.01542 -0.01475 0.00000
|
|
138 16F+1 0.00000 0.00000 0.00000 0.00000 0.01161
|
|
139 16F-1 0.00162 0.00163 -0.01431 0.01655 0.00000
|
|
140 16F+2 0.02039 -0.00415 0.00657 0.00129 0.00000
|
|
141 16F-2 0.00000 0.00000 0.00000 0.00000 -0.01546
|
|
142 16F+3 0.00000 0.00000 0.00000 0.00000 0.00712
|
|
143 16F-3 -0.01489 0.02692 0.01126 -0.00660 0.00000
|
|
144 17F 0 -0.01853 -0.06667 -0.07006 0.07054 0.00000
|
|
145 17F+1 0.00000 0.00000 0.00000 0.00000 -0.05463
|
|
146 17F-1 0.00122 -0.01459 0.07302 -0.08608 0.00000
|
|
147 17F+2 -0.10247 0.02237 -0.02361 -0.00661 0.00000
|
|
148 17F-2 0.00000 0.00000 0.00000 0.00000 0.07557
|
|
149 17F+3 0.00000 0.00000 0.00000 0.00000 -0.02789
|
|
150 17F-3 0.08414 -0.12980 -0.05110 0.02866 0.00000
|
|
151 18F 0 0.18095 0.33667 0.48516 -0.50363 0.00000
|
|
152 18F+1 0.00000 0.00000 0.00000 0.00000 0.41477
|
|
153 18F-1 -0.05326 0.36035 -0.57040 0.86611 0.00000
|
|
154 18F+2 0.74569 -0.25342 0.16413 0.17024 0.00000
|
|
155 18F-2 0.00000 0.00000 0.00000 0.00000 -0.59544
|
|
156 18F+3 0.00000 0.00000 0.00000 0.00000 0.13927
|
|
157 18F-3 -0.65425 1.16939 0.26542 -0.13517 0.00000
|
|
158 19G 0 0.00041 -0.00312 0.00226 -0.00116 0.00000
|
|
159 19G+1 0.00000 0.00000 0.00000 0.00000 -0.00100
|
|
160 19G-1 0.00525 -0.00359 0.00355 -0.00792 0.00000
|
|
161 19G+2 0.00315 -0.00270 0.00554 -0.00554 0.00000
|
|
162 19G-2 0.00000 0.00000 0.00000 0.00000 0.00522
|
|
163 19G+3 0.00000 0.00000 0.00000 0.00000 0.00434
|
|
164 19G-3 0.00645 -0.00345 -0.00286 0.00017 0.00000
|
|
165 19G+4 0.00889 -0.00709 0.00035 -0.00006 0.00000
|
|
166 19G-4 0.00000 0.00000 0.00000 0.00000 -0.00222
|
|
167 20G 0 -0.00294 0.02106 -0.01310 0.01308 0.00000
|
|
168 20G+1 0.00000 0.00000 0.00000 0.00000 0.00699
|
|
169 20G-1 -0.03286 0.03088 -0.01929 0.05243 0.00000
|
|
170 20G+2 -0.02059 0.02225 -0.03510 0.04548 0.00000
|
|
171 20G-2 0.00000 0.00000 0.00000 0.00000 -0.03051
|
|
172 20G+3 0.00000 0.00000 0.00000 0.00000 -0.02854
|
|
173 20G-3 -0.03692 0.02764 0.01650 -0.00231 0.00000
|
|
174 20G+4 -0.05476 0.05206 -0.00540 0.00389 0.00000
|
|
175 20G-4 0.00000 0.00000 0.00000 0.00000 0.01581
|
|
176 21H 0 -0.00294 0.00023 -0.00364 0.00411 0.00000
|
|
177 21H+1 0.00000 0.00000 0.00000 0.00000 -0.00112
|
|
178 21H-1 -0.00108 -0.00119 0.00104 0.00236 0.00000
|
|
179 21H+2 -0.00449 0.00056 -0.00397 0.00571 0.00000
|
|
180 21H-2 0.00000 0.00000 0.00000 0.00000 -0.00207
|
|
181 21H+3 0.00000 0.00000 0.00000 0.00000 -0.00462
|
|
182 21H-3 -0.00062 -0.00018 0.00298 -0.00296 0.00000
|
|
183 21H+4 -0.00576 0.00359 0.00081 -0.00159 0.00000
|
|
184 21H-4 0.00000 0.00000 0.00000 0.00000 0.00292
|
|
185 21H+5 0.00000 0.00000 0.00000 0.00000 0.00065
|
|
186 21H-5 0.00449 -0.00434 -0.00030 0.00149 0.00000
|
|
187 3 O 1S 0.01985 0.00650 0.01621 0.01750 0.00000
|
|
188 2S -0.03592 -0.02384 -0.01687 -0.00573 0.00000
|
|
189 3S 0.01700 -0.05168 0.06216 0.13293 0.00000
|
|
190 4S -0.22687 0.19709 -0.25973 -0.75403 0.00000
|
|
191 5S 0.70293 0.16734 -0.59636 2.20721 0.00000
|
|
192 6S -1.79067 -0.02904 0.55612 2.64836 0.00000
|
|
193 7PX 0.00000 0.00000 0.00000 0.00000 -0.00679
|
|
194 7PY -0.01029 -0.01820 -0.02557 0.00601 0.00000
|
|
195 7PZ -0.00646 -0.00738 -0.00614 -0.01725 0.00000
|
|
196 8PX 0.00000 0.00000 0.00000 0.00000 -0.01834
|
|
197 8PY -0.01147 0.01734 -0.00972 -0.05029 0.00000
|
|
198 8PZ -0.00528 -0.02072 -0.00251 -0.07511 0.00000
|
|
199 9PX 0.00000 0.00000 0.00000 0.00000 -0.10354
|
|
200 9PY 0.19860 0.05743 -0.29747 0.31209 0.00000
|
|
201 9PZ -0.00388 -0.01615 -0.16142 -0.13293 0.00000
|
|
202 10PX 0.00000 0.00000 0.00000 0.00000 0.88883
|
|
203 10PY -1.84875 -1.78329 0.17816 0.15866 0.00000
|
|
204 10PZ -0.00118 1.47301 0.37042 3.08315 0.00000
|
|
205 11PX 0.00000 0.00000 0.00000 0.00000 0.16441
|
|
206 11PY -0.61200 -0.29569 0.05474 0.27992 0.00000
|
|
207 11PZ 0.03833 0.25717 0.14693 0.53282 0.00000
|
|
208 12D 0 -0.00229 -0.01439 -0.03425 -0.02789 0.00000
|
|
209 12D+1 0.00000 0.00000 0.00000 0.00000 -0.04646
|
|
210 12D-1 -0.01618 0.00781 -0.00021 0.01693 0.00000
|
|
211 12D+2 -0.02934 0.00784 0.02229 0.02770 0.00000
|
|
212 12D-2 0.00000 0.00000 0.00000 0.00000 0.01087
|
|
213 13D 0 -0.00719 0.00883 0.07559 0.05877 0.00000
|
|
214 13D+1 0.00000 0.00000 0.00000 0.00000 0.11092
|
|
215 13D-1 0.04937 -0.01479 -0.00434 -0.05810 0.00000
|
|
216 13D+2 0.05056 -0.04722 -0.06730 -0.06702 0.00000
|
|
217 13D-2 0.00000 0.00000 0.00000 0.00000 -0.03375
|
|
218 14D 0 -0.08962 -0.27136 -0.71933 -0.61306 0.00000
|
|
219 14D+1 0.00000 0.00000 0.00000 0.00000 -0.98126
|
|
220 14D-1 -0.24989 0.17259 -0.06115 0.37688 0.00000
|
|
221 14D+2 -0.68889 0.11032 0.47202 0.51075 0.00000
|
|
222 14D-2 0.00000 0.00000 0.00000 0.00000 0.19694
|
|
223 15D 0 0.57878 1.13675 1.11070 2.00629 0.00000
|
|
224 15D+1 0.00000 0.00000 0.00000 0.00000 1.47841
|
|
225 15D-1 -0.39863 0.22231 0.11848 0.76758 0.00000
|
|
226 15D+2 1.74990 1.59701 -0.45687 -0.12362 0.00000
|
|
227 15D-2 0.00000 0.00000 0.00000 0.00000 0.15908
|
|
228 16F 0 0.00223 -0.01535 0.01542 0.01475 0.00000
|
|
229 16F+1 0.00000 0.00000 0.00000 0.00000 0.01161
|
|
230 16F-1 -0.00162 0.00163 0.01431 0.01655 0.00000
|
|
231 16F+2 0.02039 0.00415 0.00657 -0.00129 0.00000
|
|
232 16F-2 0.00000 0.00000 0.00000 0.00000 0.01546
|
|
233 16F+3 0.00000 0.00000 0.00000 0.00000 0.00712
|
|
234 16F-3 0.01489 0.02692 -0.01126 -0.00660 0.00000
|
|
235 17F 0 -0.01853 0.06667 -0.07006 -0.07054 0.00000
|
|
236 17F+1 0.00000 0.00000 0.00000 0.00000 -0.05463
|
|
237 17F-1 -0.00122 -0.01459 -0.07302 -0.08608 0.00000
|
|
238 17F+2 -0.10247 -0.02237 -0.02361 0.00661 0.00000
|
|
239 17F-2 0.00000 0.00000 0.00000 0.00000 -0.07557
|
|
240 17F+3 0.00000 0.00000 0.00000 0.00000 -0.02789
|
|
241 17F-3 -0.08414 -0.12980 0.05110 0.02866 0.00000
|
|
242 18F 0 0.18095 -0.33667 0.48516 0.50363 0.00000
|
|
243 18F+1 0.00000 0.00000 0.00000 0.00000 0.41477
|
|
244 18F-1 0.05326 0.36035 0.57040 0.86611 0.00000
|
|
245 18F+2 0.74569 0.25342 0.16413 -0.17024 0.00000
|
|
246 18F-2 0.00000 0.00000 0.00000 0.00000 0.59544
|
|
247 18F+3 0.00000 0.00000 0.00000 0.00000 0.13927
|
|
248 18F-3 0.65425 1.16939 -0.26542 -0.13517 0.00000
|
|
249 19G 0 0.00041 0.00312 0.00226 0.00116 0.00000
|
|
250 19G+1 0.00000 0.00000 0.00000 0.00000 -0.00100
|
|
251 19G-1 -0.00525 -0.00359 -0.00355 -0.00792 0.00000
|
|
252 19G+2 0.00315 0.00270 0.00554 0.00554 0.00000
|
|
253 19G-2 0.00000 0.00000 0.00000 0.00000 -0.00522
|
|
254 19G+3 0.00000 0.00000 0.00000 0.00000 0.00434
|
|
255 19G-3 -0.00645 -0.00345 0.00286 0.00017 0.00000
|
|
256 19G+4 0.00889 0.00709 0.00035 0.00006 0.00000
|
|
257 19G-4 0.00000 0.00000 0.00000 0.00000 0.00222
|
|
258 20G 0 -0.00294 -0.02106 -0.01310 -0.01308 0.00000
|
|
259 20G+1 0.00000 0.00000 0.00000 0.00000 0.00699
|
|
260 20G-1 0.03286 0.03088 0.01929 0.05243 0.00000
|
|
261 20G+2 -0.02059 -0.02225 -0.03510 -0.04548 0.00000
|
|
262 20G-2 0.00000 0.00000 0.00000 0.00000 0.03051
|
|
263 20G+3 0.00000 0.00000 0.00000 0.00000 -0.02854
|
|
264 20G-3 0.03692 0.02764 -0.01650 -0.00231 0.00000
|
|
265 20G+4 -0.05476 -0.05206 -0.00540 -0.00389 0.00000
|
|
266 20G-4 0.00000 0.00000 0.00000 0.00000 -0.01581
|
|
267 21H 0 -0.00294 -0.00023 -0.00364 -0.00411 0.00000
|
|
268 21H+1 0.00000 0.00000 0.00000 0.00000 -0.00112
|
|
269 21H-1 0.00108 -0.00119 -0.00104 0.00236 0.00000
|
|
270 21H+2 -0.00449 -0.00056 -0.00397 -0.00571 0.00000
|
|
271 21H-2 0.00000 0.00000 0.00000 0.00000 0.00207
|
|
272 21H+3 0.00000 0.00000 0.00000 0.00000 -0.00462
|
|
273 21H-3 0.00062 -0.00018 -0.00298 -0.00296 0.00000
|
|
274 21H+4 -0.00576 -0.00359 0.00081 0.00159 0.00000
|
|
275 21H-4 0.00000 0.00000 0.00000 0.00000 -0.00292
|
|
276 21H+5 0.00000 0.00000 0.00000 0.00000 0.00065
|
|
277 21H-5 -0.00449 -0.00434 0.00030 0.00149 0.00000
|
|
101 102 103 104 105
|
|
(B2)--V (A2)--V (A1)--V (B1)--V (A2)--V
|
|
Eigenvalues -- 3.32832 3.37941 3.39611 3.49837 3.50364
|
|
1 1 S 1S 0.00000 0.00000 -0.02717 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.01053 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.30103 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.92038 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 2.07653 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 2.04818 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 -0.53539 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 -0.02009 0.00000
|
|
9 8PY 0.04376 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 -0.03922 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.06107 0.00000
|
|
12 9PY -0.14090 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.09744 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.08973 0.00000
|
|
15 10PY -0.72300 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.29545 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.35620 0.00000
|
|
18 11PY 4.05797 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 -1.20791 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 1.82193 0.00000
|
|
21 12PY -1.65418 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 1.64774 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.06138 0.00000
|
|
24 13PY -0.27929 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.25367 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 -1.31837 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 -0.71942 0.00000
|
|
28 14D-1 0.41780 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00636 0.00000 0.00000
|
|
30 14D-2 0.00000 1.82109 0.00000 0.00000 -0.16320
|
|
31 15D 0 0.00000 0.00000 -0.29395 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 -1.45526 0.00000
|
|
33 15D-1 -1.59825 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 -0.42400 0.00000 0.00000
|
|
35 15D-2 0.00000 1.88040 0.00000 0.00000 -0.44837
|
|
36 16D 0 0.00000 0.00000 0.04158 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.74423 0.00000
|
|
38 16D-1 0.14823 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.14123 0.00000 0.00000
|
|
40 16D-2 0.00000 -0.45912 0.00000 0.00000 0.33202
|
|
41 17D 0 0.00000 0.00000 0.01091 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.03443 0.00000
|
|
43 17D-1 0.08176 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.10302 0.00000 0.00000
|
|
45 17D-2 0.00000 0.01629 0.00000 0.00000 0.02943
|
|
46 18F 0 0.00000 0.00000 0.61906 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.45244 0.00000
|
|
48 18F-1 0.69753 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00584 0.00000 0.00000
|
|
50 18F-2 0.00000 -1.04208 0.00000 0.00000 -0.39294
|
|
51 18F+3 0.00000 0.00000 0.00000 -0.20979 0.00000
|
|
52 18F-3 0.75949 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 -0.61839 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.29278 0.00000
|
|
55 19F-1 0.42150 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 -0.92986 0.00000 0.00000
|
|
57 19F-2 0.00000 -0.67162 0.00000 0.00000 -0.67137
|
|
58 19F+3 0.00000 0.00000 0.00000 -0.00489 0.00000
|
|
59 19F-3 0.88693 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.15559 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 -0.01834 0.00000
|
|
62 20F-1 -0.01320 0.00000 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.30436 0.00000 0.00000
|
|
64 20F-2 0.00000 0.05229 0.00000 0.00000 0.04051
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00205 0.00000
|
|
66 20F-3 -0.25840 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.11348 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 -0.34923 0.00000
|
|
69 21G-1 -0.39878 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.32296 0.00000 0.00000
|
|
71 21G-2 0.00000 0.45977 0.00000 0.00000 1.43498
|
|
72 21G+3 0.00000 0.00000 0.00000 -0.05052 0.00000
|
|
73 21G-3 -0.74719 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 -0.19459 0.00000 0.00000
|
|
75 21G-4 0.00000 0.29484 0.00000 0.00000 0.77715
|
|
76 22G 0 0.00000 0.00000 0.00454 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.04453 0.00000
|
|
78 22G-1 0.01744 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.01843 0.00000 0.00000
|
|
80 22G-2 0.00000 0.01718 0.00000 0.00000 -0.14903
|
|
81 22G+3 0.00000 0.00000 0.00000 0.12442 0.00000
|
|
82 22G-3 0.12585 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.02707 0.00000 0.00000
|
|
84 22G-4 0.00000 -0.18467 0.00000 0.00000 -0.04300
|
|
85 23H 0 0.00000 0.00000 -0.02006 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 -0.04169 0.00000
|
|
87 23H-1 0.00036 0.00000 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 -0.01140 0.00000 0.00000
|
|
89 23H-2 0.00000 0.01301 0.00000 0.00000 0.04140
|
|
90 23H+3 0.00000 0.00000 0.00000 -0.05537 0.00000
|
|
91 23H-3 -0.03861 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.08200 0.00000 0.00000
|
|
93 23H-4 0.00000 0.15301 0.00000 0.00000 -0.01454
|
|
94 23H+5 0.00000 0.00000 0.00000 0.06275 0.00000
|
|
95 23H-5 -0.03304 0.00000 0.00000 0.00000 0.00000
|
|
96 2 O 1S -0.04452 0.00000 -0.03339 0.00000 0.00000
|
|
97 2S 0.00935 0.00000 0.00500 0.00000 0.00000
|
|
98 3S -0.33830 0.00000 -0.25356 0.00000 0.00000
|
|
99 4S 1.46019 0.00000 0.98113 0.00000 0.00000
|
|
100 5S 0.16364 0.00000 -0.17037 0.00000 0.00000
|
|
101 6S -2.13492 0.00000 -0.89214 0.00000 0.00000
|
|
102 7PX 0.00000 0.02189 0.00000 0.02355 -0.00230
|
|
103 7PY -0.03174 0.00000 -0.01587 0.00000 0.00000
|
|
104 7PZ 0.01473 0.00000 0.02510 0.00000 0.00000
|
|
105 8PX 0.00000 0.06934 0.00000 0.08633 -0.03041
|
|
106 8PY -0.06241 0.00000 0.00501 0.00000 0.00000
|
|
107 8PZ 0.01982 0.00000 0.03990 0.00000 0.00000
|
|
108 9PX 0.00000 0.26729 0.00000 0.14364 0.06153
|
|
109 9PY -0.74073 0.00000 -0.49997 0.00000 0.00000
|
|
110 9PZ 0.33200 0.00000 0.42584 0.00000 0.00000
|
|
111 10PX 0.00000 -1.92554 0.00000 -0.94079 -0.21262
|
|
112 10PY 2.86000 0.00000 0.57185 0.00000 0.00000
|
|
113 10PZ -0.24847 0.00000 -1.47299 0.00000 0.00000
|
|
114 11PX 0.00000 -0.58762 0.00000 -0.40945 0.09933
|
|
115 11PY 0.77352 0.00000 0.20702 0.00000 0.00000
|
|
116 11PZ -0.09662 0.00000 -0.53048 0.00000 0.00000
|
|
117 12D 0 -0.00602 0.00000 -0.00885 0.00000 0.00000
|
|
118 12D+1 0.00000 0.02549 0.00000 0.00745 0.01094
|
|
119 12D-1 -0.02315 0.00000 -0.04537 0.00000 0.00000
|
|
120 12D+2 -0.02714 0.00000 -0.00662 0.00000 0.00000
|
|
121 12D-2 0.00000 -0.02794 0.00000 -0.03151 0.02515
|
|
122 13D 0 0.00427 0.00000 0.02369 0.00000 0.00000
|
|
123 13D+1 0.00000 -0.05396 0.00000 -0.00788 -0.02343
|
|
124 13D-1 0.04631 0.00000 0.10390 0.00000 0.00000
|
|
125 13D+2 0.04469 0.00000 0.01358 0.00000 0.00000
|
|
126 13D-2 0.00000 0.05305 0.00000 0.07581 -0.05276
|
|
127 14D 0 -0.16516 0.00000 -0.19799 0.00000 0.00000
|
|
128 14D+1 0.00000 0.57119 0.00000 0.18249 0.19865
|
|
129 14D-1 -0.62504 0.00000 -1.14337 0.00000 0.00000
|
|
130 14D+2 -0.68633 0.00000 -0.28983 0.00000 0.00000
|
|
131 14D-2 0.00000 -0.67945 0.00000 -0.73460 0.51520
|
|
132 15D 0 1.17819 0.00000 -0.12609 0.00000 0.00000
|
|
133 15D+1 0.00000 -0.97646 0.00000 -0.23927 0.59844
|
|
134 15D-1 1.29205 0.00000 1.88365 0.00000 0.00000
|
|
135 15D+2 1.88366 0.00000 0.29751 0.00000 0.00000
|
|
136 15D-2 0.00000 2.06218 0.00000 1.51345 0.15031
|
|
137 16F 0 0.01019 0.00000 0.00676 0.00000 0.00000
|
|
138 16F+1 0.00000 0.00776 0.00000 0.00768 0.02451
|
|
139 16F-1 -0.00684 0.00000 0.00296 0.00000 0.00000
|
|
140 16F+2 0.00634 0.00000 0.00931 0.00000 0.00000
|
|
141 16F-2 0.00000 0.01323 0.00000 -0.00514 -0.00895
|
|
142 16F+3 0.00000 0.01582 0.00000 0.02182 0.01473
|
|
143 16F-3 -0.00029 0.00000 -0.00070 0.00000 0.00000
|
|
144 17F 0 -0.05766 0.00000 -0.03990 0.00000 0.00000
|
|
145 17F+1 0.00000 -0.03488 0.00000 -0.03479 -0.11556
|
|
146 17F-1 0.03385 0.00000 -0.02245 0.00000 0.00000
|
|
147 17F+2 -0.04455 0.00000 -0.06032 0.00000 0.00000
|
|
148 17F-2 0.00000 -0.07154 0.00000 0.01489 0.04582
|
|
149 17F+3 0.00000 -0.08790 0.00000 -0.10525 -0.07209
|
|
150 17F-3 0.01381 0.00000 0.01237 0.00000 0.00000
|
|
151 18F 0 0.53136 0.00000 0.26928 0.00000 0.00000
|
|
152 18F+1 0.00000 0.26953 0.00000 0.24092 0.87724
|
|
153 18F-1 -0.37519 0.00000 0.19162 0.00000 0.00000
|
|
154 18F+2 0.45663 0.00000 0.37154 0.00000 0.00000
|
|
155 18F-2 0.00000 0.65015 0.00000 -0.01305 -0.39188
|
|
156 18F+3 0.00000 0.82759 0.00000 0.84723 0.51535
|
|
157 18F-3 -0.30053 0.00000 -0.03591 0.00000 0.00000
|
|
158 19G 0 -0.00220 0.00000 -0.00613 0.00000 0.00000
|
|
159 19G+1 0.00000 -0.00153 0.00000 -0.00373 0.00166
|
|
160 19G-1 0.00887 0.00000 0.00421 0.00000 0.00000
|
|
161 19G+2 0.00003 0.00000 -0.00672 0.00000 0.00000
|
|
162 19G-2 0.00000 -0.00093 0.00000 -0.00336 0.00255
|
|
163 19G+3 0.00000 -0.01079 0.00000 -0.00792 0.00541
|
|
164 19G-3 0.00983 0.00000 0.00771 0.00000 0.00000
|
|
165 19G+4 0.00598 0.00000 0.00255 0.00000 0.00000
|
|
166 19G-4 0.00000 0.01092 0.00000 0.00356 0.00338
|
|
167 20G 0 0.01216 0.00000 0.03551 0.00000 0.00000
|
|
168 20G+1 0.00000 0.00936 0.00000 0.02275 -0.01190
|
|
169 20G-1 -0.06011 0.00000 -0.01986 0.00000 0.00000
|
|
170 20G+2 -0.00286 0.00000 0.03844 0.00000 0.00000
|
|
171 20G-2 0.00000 0.00641 0.00000 0.02530 -0.01606
|
|
172 20G+3 0.00000 0.07131 0.00000 0.05221 -0.03414
|
|
173 20G-3 -0.06570 0.00000 -0.04130 0.00000 0.00000
|
|
174 20G+4 -0.04371 0.00000 -0.01261 0.00000 0.00000
|
|
175 20G-4 0.00000 -0.07461 0.00000 -0.02054 -0.02079
|
|
176 21H 0 -0.00261 0.00000 0.00022 0.00000 0.00000
|
|
177 21H+1 0.00000 0.00201 0.00000 0.00081 -0.00092
|
|
178 21H-1 -0.00426 0.00000 -0.00328 0.00000 0.00000
|
|
179 21H+2 -0.00445 0.00000 -0.00035 0.00000 0.00000
|
|
180 21H-2 0.00000 -0.00329 0.00000 -0.00273 -0.00233
|
|
181 21H+3 0.00000 0.00446 0.00000 0.00101 -0.00478
|
|
182 21H-3 -0.00194 0.00000 -0.00312 0.00000 0.00000
|
|
183 21H+4 -0.00405 0.00000 -0.00308 0.00000 0.00000
|
|
184 21H-4 0.00000 -0.01068 0.00000 -0.00662 0.00153
|
|
185 21H+5 0.00000 -0.00706 0.00000 -0.00635 -0.00179
|
|
186 21H-5 0.00137 0.00000 0.00113 0.00000 0.00000
|
|
187 3 O 1S 0.04452 0.00000 -0.03339 0.00000 0.00000
|
|
188 2S -0.00935 0.00000 0.00500 0.00000 0.00000
|
|
189 3S 0.33830 0.00000 -0.25356 0.00000 0.00000
|
|
190 4S -1.46019 0.00000 0.98113 0.00000 0.00000
|
|
191 5S -0.16364 0.00000 -0.17037 0.00000 0.00000
|
|
192 6S 2.13492 0.00000 -0.89214 0.00000 0.00000
|
|
193 7PX 0.00000 -0.02189 0.00000 0.02355 0.00230
|
|
194 7PY -0.03174 0.00000 0.01587 0.00000 0.00000
|
|
195 7PZ -0.01473 0.00000 0.02510 0.00000 0.00000
|
|
196 8PX 0.00000 -0.06934 0.00000 0.08633 0.03041
|
|
197 8PY -0.06241 0.00000 -0.00501 0.00000 0.00000
|
|
198 8PZ -0.01982 0.00000 0.03990 0.00000 0.00000
|
|
199 9PX 0.00000 -0.26729 0.00000 0.14364 -0.06153
|
|
200 9PY -0.74073 0.00000 0.49997 0.00000 0.00000
|
|
201 9PZ -0.33200 0.00000 0.42584 0.00000 0.00000
|
|
202 10PX 0.00000 1.92554 0.00000 -0.94079 0.21262
|
|
203 10PY 2.86000 0.00000 -0.57185 0.00000 0.00000
|
|
204 10PZ 0.24847 0.00000 -1.47299 0.00000 0.00000
|
|
205 11PX 0.00000 0.58762 0.00000 -0.40945 -0.09933
|
|
206 11PY 0.77352 0.00000 -0.20702 0.00000 0.00000
|
|
207 11PZ 0.09662 0.00000 -0.53048 0.00000 0.00000
|
|
208 12D 0 0.00602 0.00000 -0.00885 0.00000 0.00000
|
|
209 12D+1 0.00000 -0.02549 0.00000 0.00745 -0.01094
|
|
210 12D-1 -0.02315 0.00000 0.04537 0.00000 0.00000
|
|
211 12D+2 0.02714 0.00000 -0.00662 0.00000 0.00000
|
|
212 12D-2 0.00000 -0.02794 0.00000 0.03151 0.02515
|
|
213 13D 0 -0.00427 0.00000 0.02369 0.00000 0.00000
|
|
214 13D+1 0.00000 0.05396 0.00000 -0.00788 0.02343
|
|
215 13D-1 0.04631 0.00000 -0.10390 0.00000 0.00000
|
|
216 13D+2 -0.04469 0.00000 0.01358 0.00000 0.00000
|
|
217 13D-2 0.00000 0.05305 0.00000 -0.07581 -0.05276
|
|
218 14D 0 0.16516 0.00000 -0.19799 0.00000 0.00000
|
|
219 14D+1 0.00000 -0.57119 0.00000 0.18249 -0.19865
|
|
220 14D-1 -0.62504 0.00000 1.14337 0.00000 0.00000
|
|
221 14D+2 0.68633 0.00000 -0.28983 0.00000 0.00000
|
|
222 14D-2 0.00000 -0.67945 0.00000 0.73460 0.51520
|
|
223 15D 0 -1.17819 0.00000 -0.12609 0.00000 0.00000
|
|
224 15D+1 0.00000 0.97646 0.00000 -0.23927 -0.59844
|
|
225 15D-1 1.29205 0.00000 -1.88365 0.00000 0.00000
|
|
226 15D+2 -1.88366 0.00000 0.29751 0.00000 0.00000
|
|
227 15D-2 0.00000 2.06218 0.00000 -1.51345 0.15031
|
|
228 16F 0 -0.01019 0.00000 0.00676 0.00000 0.00000
|
|
229 16F+1 0.00000 -0.00776 0.00000 0.00768 -0.02451
|
|
230 16F-1 -0.00684 0.00000 -0.00296 0.00000 0.00000
|
|
231 16F+2 -0.00634 0.00000 0.00931 0.00000 0.00000
|
|
232 16F-2 0.00000 0.01323 0.00000 0.00514 -0.00895
|
|
233 16F+3 0.00000 -0.01582 0.00000 0.02182 -0.01473
|
|
234 16F-3 -0.00029 0.00000 0.00070 0.00000 0.00000
|
|
235 17F 0 0.05766 0.00000 -0.03990 0.00000 0.00000
|
|
236 17F+1 0.00000 0.03488 0.00000 -0.03479 0.11556
|
|
237 17F-1 0.03385 0.00000 0.02245 0.00000 0.00000
|
|
238 17F+2 0.04455 0.00000 -0.06032 0.00000 0.00000
|
|
239 17F-2 0.00000 -0.07154 0.00000 -0.01489 0.04582
|
|
240 17F+3 0.00000 0.08790 0.00000 -0.10525 0.07209
|
|
241 17F-3 0.01381 0.00000 -0.01237 0.00000 0.00000
|
|
242 18F 0 -0.53136 0.00000 0.26928 0.00000 0.00000
|
|
243 18F+1 0.00000 -0.26953 0.00000 0.24092 -0.87724
|
|
244 18F-1 -0.37519 0.00000 -0.19162 0.00000 0.00000
|
|
245 18F+2 -0.45663 0.00000 0.37154 0.00000 0.00000
|
|
246 18F-2 0.00000 0.65015 0.00000 0.01305 -0.39188
|
|
247 18F+3 0.00000 -0.82759 0.00000 0.84723 -0.51535
|
|
248 18F-3 -0.30053 0.00000 0.03591 0.00000 0.00000
|
|
249 19G 0 0.00220 0.00000 -0.00613 0.00000 0.00000
|
|
250 19G+1 0.00000 0.00153 0.00000 -0.00373 -0.00166
|
|
251 19G-1 0.00887 0.00000 -0.00421 0.00000 0.00000
|
|
252 19G+2 -0.00003 0.00000 -0.00672 0.00000 0.00000
|
|
253 19G-2 0.00000 -0.00093 0.00000 0.00336 0.00255
|
|
254 19G+3 0.00000 0.01079 0.00000 -0.00792 -0.00541
|
|
255 19G-3 0.00983 0.00000 -0.00771 0.00000 0.00000
|
|
256 19G+4 -0.00598 0.00000 0.00255 0.00000 0.00000
|
|
257 19G-4 0.00000 0.01092 0.00000 -0.00356 0.00338
|
|
258 20G 0 -0.01216 0.00000 0.03551 0.00000 0.00000
|
|
259 20G+1 0.00000 -0.00936 0.00000 0.02275 0.01190
|
|
260 20G-1 -0.06011 0.00000 0.01986 0.00000 0.00000
|
|
261 20G+2 0.00286 0.00000 0.03844 0.00000 0.00000
|
|
262 20G-2 0.00000 0.00641 0.00000 -0.02530 -0.01606
|
|
263 20G+3 0.00000 -0.07131 0.00000 0.05221 0.03414
|
|
264 20G-3 -0.06570 0.00000 0.04130 0.00000 0.00000
|
|
265 20G+4 0.04371 0.00000 -0.01261 0.00000 0.00000
|
|
266 20G-4 0.00000 -0.07461 0.00000 0.02054 -0.02079
|
|
267 21H 0 0.00261 0.00000 0.00022 0.00000 0.00000
|
|
268 21H+1 0.00000 -0.00201 0.00000 0.00081 0.00092
|
|
269 21H-1 -0.00426 0.00000 0.00328 0.00000 0.00000
|
|
270 21H+2 0.00445 0.00000 -0.00035 0.00000 0.00000
|
|
271 21H-2 0.00000 -0.00329 0.00000 0.00273 -0.00233
|
|
272 21H+3 0.00000 -0.00446 0.00000 0.00101 0.00478
|
|
273 21H-3 -0.00194 0.00000 0.00312 0.00000 0.00000
|
|
274 21H+4 0.00405 0.00000 -0.00308 0.00000 0.00000
|
|
275 21H-4 0.00000 -0.01068 0.00000 0.00662 0.00153
|
|
276 21H+5 0.00000 0.00706 0.00000 -0.00635 0.00179
|
|
277 21H-5 0.00137 0.00000 -0.00113 0.00000 0.00000
|
|
106 107 108 109 110
|
|
(A1)--V (B2)--V (B1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 3.50829 3.56106 3.59075 3.62256 3.79495
|
|
1 1 S 1S -0.00068 0.00000 0.00000 0.00000 0.01030
|
|
2 2S -0.01466 0.00000 0.00000 0.00000 -0.01473
|
|
3 3S -0.02433 0.00000 0.00000 0.00000 0.07116
|
|
4 4S 0.07962 0.00000 0.00000 0.00000 -0.05789
|
|
5 5S -2.58381 0.00000 0.00000 0.00000 -0.14496
|
|
6 6S 6.92857 0.00000 0.00000 0.00000 1.89648
|
|
7 7S 1.26692 0.00000 0.00000 0.00000 0.19721
|
|
8 8PX 0.00000 0.00000 0.07680 0.00000 0.00000
|
|
9 8PY 0.00000 -0.03595 0.00000 -0.08300 0.00000
|
|
10 8PZ 0.07412 0.00000 0.00000 0.00000 -0.00597
|
|
11 9PX 0.00000 0.00000 -0.42442 0.00000 0.00000
|
|
12 9PY 0.00000 0.17348 0.00000 0.23941 0.00000
|
|
13 9PZ -0.30697 0.00000 0.00000 0.00000 0.03654
|
|
14 10PX 0.00000 0.00000 -1.65441 0.00000 0.00000
|
|
15 10PY 0.00000 0.90965 0.00000 0.53611 0.00000
|
|
16 10PZ -0.99288 0.00000 0.00000 0.00000 0.13456
|
|
17 11PX 0.00000 0.00000 2.15108 0.00000 0.00000
|
|
18 11PY 0.00000 -4.51173 0.00000 0.04990 0.00000
|
|
19 11PZ 0.84876 0.00000 0.00000 0.00000 -0.18188
|
|
20 12PX 0.00000 0.00000 -1.24950 0.00000 0.00000
|
|
21 12PY 0.00000 10.68631 0.00000 6.82075 0.00000
|
|
22 12PZ -3.12887 0.00000 0.00000 0.00000 0.45654
|
|
23 13PX 0.00000 0.00000 0.66036 0.00000 0.00000
|
|
24 13PY 0.00000 0.20582 0.00000 -0.13049 0.00000
|
|
25 13PZ 0.53899 0.00000 0.00000 0.00000 0.12553
|
|
26 14D 0 -1.03810 0.00000 0.00000 0.00000 -1.17255
|
|
27 14D+1 0.00000 0.00000 -0.40296 0.00000 0.00000
|
|
28 14D-1 0.00000 -5.16424 0.00000 -3.36195 0.00000
|
|
29 14D+2 -1.42929 0.00000 0.00000 0.00000 -0.71642
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.50121 0.00000 0.00000 0.00000 -1.27472
|
|
32 15D+1 0.00000 0.00000 1.11460 0.00000 0.00000
|
|
33 15D-1 0.00000 1.44895 0.00000 -2.99940 0.00000
|
|
34 15D+2 -2.32492 0.00000 0.00000 0.00000 -0.44905
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 -0.75285 0.00000 0.00000 0.00000 0.39628
|
|
37 16D+1 0.00000 0.00000 -0.88162 0.00000 0.00000
|
|
38 16D-1 0.00000 0.21507 0.00000 0.81322 0.00000
|
|
39 16D+2 0.88557 0.00000 0.00000 0.00000 -0.21376
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 -0.07408 0.00000 0.00000 0.00000 0.00302
|
|
42 17D+1 0.00000 0.00000 -0.05809 0.00000 0.00000
|
|
43 17D-1 0.00000 0.02440 0.00000 -0.05830 0.00000
|
|
44 17D+2 -0.00800 0.00000 0.00000 0.00000 -0.04463
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.53469 0.00000 0.00000 0.00000 1.05961
|
|
47 18F+1 0.00000 0.00000 0.02304 0.00000 0.00000
|
|
48 18F-1 0.00000 1.63679 0.00000 0.73209 0.00000
|
|
49 18F+2 0.73088 0.00000 0.00000 0.00000 0.51752
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.10272 0.00000 0.00000
|
|
52 18F-3 0.00000 -0.91005 0.00000 -0.38286 0.00000
|
|
53 19F 0 0.46558 0.00000 0.00000 0.00000 0.69345
|
|
54 19F+1 0.00000 0.00000 -0.12638 0.00000 0.00000
|
|
55 19F-1 0.00000 -1.99202 0.00000 0.50627 0.00000
|
|
56 19F+2 0.96173 0.00000 0.00000 0.00000 0.41936
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.27521 0.00000 0.00000
|
|
59 19F-3 0.00000 -0.81594 0.00000 -0.54445 0.00000
|
|
60 20F 0 -0.07629 0.00000 0.00000 0.00000 0.00851
|
|
61 20F+1 0.00000 0.00000 0.00902 0.00000 0.00000
|
|
62 20F-1 0.00000 0.22987 0.00000 -0.10670 0.00000
|
|
63 20F+2 -0.14022 0.00000 0.00000 0.00000 -0.00627
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 -0.03430 0.00000 0.00000
|
|
66 20F-3 0.00000 0.17883 0.00000 0.12104 0.00000
|
|
67 21G 0 -0.41410 0.00000 0.00000 0.00000 -0.96784
|
|
68 21G+1 0.00000 0.00000 -0.11590 0.00000 0.00000
|
|
69 21G-1 0.00000 -0.12515 0.00000 0.83079 0.00000
|
|
70 21G+2 -0.55004 0.00000 0.00000 0.00000 -0.64611
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 -0.55939 0.00000 0.00000
|
|
73 21G-3 0.00000 0.31001 0.00000 0.62119 0.00000
|
|
74 21G+4 0.24528 0.00000 0.00000 0.00000 -0.65474
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.02358 0.00000 0.00000 0.00000 0.08823
|
|
77 22G+1 0.00000 0.00000 0.01403 0.00000 0.00000
|
|
78 22G-1 0.00000 0.05766 0.00000 -0.07534 0.00000
|
|
79 22G+2 0.05521 0.00000 0.00000 0.00000 0.10659
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.09454 0.00000 0.00000
|
|
82 22G-3 0.00000 0.01155 0.00000 0.08798 0.00000
|
|
83 22G+4 0.05341 0.00000 0.00000 0.00000 0.08656
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 -0.03984 0.00000 0.00000 0.00000 -0.07053
|
|
86 23H+1 0.00000 0.00000 -0.01506 0.00000 0.00000
|
|
87 23H-1 0.00000 -0.06318 0.00000 -0.11773 0.00000
|
|
88 23H+2 -0.06531 0.00000 0.00000 0.00000 -0.03355
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 -0.03013 0.00000 0.00000
|
|
91 23H-3 0.00000 0.03372 0.00000 -0.17831 0.00000
|
|
92 23H+4 -0.07768 0.00000 0.00000 0.00000 -0.02654
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.01194 0.00000 0.00000
|
|
95 23H-5 0.00000 0.07714 0.00000 0.03662 0.00000
|
|
96 2 O 1S -0.01411 -0.04247 0.00000 -0.01595 0.01136
|
|
97 2S 0.00381 0.03189 0.00000 0.00999 -0.02086
|
|
98 3S -0.13059 -0.24029 0.00000 -0.13095 0.00602
|
|
99 4S 0.97015 1.39301 0.00000 1.08377 0.02583
|
|
100 5S -3.44059 -4.19859 0.00000 -3.94518 -1.44913
|
|
101 6S -1.66633 -3.32851 0.00000 -3.47395 -0.15832
|
|
102 7PX 0.00000 0.00000 0.01067 0.00000 0.00000
|
|
103 7PY 0.02706 -0.00995 0.00000 -0.00032 0.05391
|
|
104 7PZ -0.00096 0.00193 0.00000 -0.03281 0.03314
|
|
105 8PX 0.00000 0.00000 0.02418 0.00000 0.00000
|
|
106 8PY -0.07338 -0.06512 0.00000 -0.19299 0.10026
|
|
107 8PZ 0.06418 0.03801 0.00000 -0.02970 0.14511
|
|
108 9PX 0.00000 0.00000 0.05266 0.00000 0.00000
|
|
109 9PY 0.63741 0.33692 0.00000 0.57413 0.44344
|
|
110 9PZ -0.20289 -0.11672 0.00000 -0.46488 0.04680
|
|
111 10PX 0.00000 0.00000 0.41401 0.00000 0.00000
|
|
112 10PY 1.49100 0.57697 0.00000 2.66788 0.02215
|
|
113 10PZ -1.08367 -0.62627 0.00000 -0.54676 -0.91891
|
|
114 11PX 0.00000 0.00000 -0.39135 0.00000 0.00000
|
|
115 11PY -0.01577 0.28799 0.00000 0.69453 -0.20175
|
|
116 11PZ -0.39227 -0.11272 0.00000 0.20397 -0.32375
|
|
117 12D 0 0.01643 -0.02604 0.00000 -0.01860 0.02357
|
|
118 12D+1 0.00000 0.00000 0.01240 0.00000 0.00000
|
|
119 12D-1 0.00122 -0.00658 0.00000 0.03574 -0.00428
|
|
120 12D+2 0.01640 0.00485 0.00000 -0.00453 0.01312
|
|
121 12D-2 0.00000 0.00000 -0.02628 0.00000 0.00000
|
|
122 13D 0 -0.04880 0.06698 0.00000 0.03597 -0.06828
|
|
123 13D+1 0.00000 0.00000 -0.03584 0.00000 0.00000
|
|
124 13D-1 -0.02075 0.01248 0.00000 -0.10556 0.01990
|
|
125 13D+2 -0.05818 -0.00260 0.00000 -0.01298 -0.06119
|
|
126 13D-2 0.00000 0.00000 0.07006 0.00000 0.00000
|
|
127 14D 0 0.41840 -0.50830 0.00000 -0.43200 0.59324
|
|
128 14D+1 0.00000 0.00000 0.29089 0.00000 0.00000
|
|
129 14D-1 0.16986 -0.03880 0.00000 1.01600 -0.11192
|
|
130 14D+2 0.52486 0.21413 0.00000 0.06440 0.38646
|
|
131 14D-2 0.00000 0.00000 -0.60756 0.00000 0.00000
|
|
132 15D 0 -0.37097 -0.55623 0.00000 1.25641 -0.35029
|
|
133 15D+1 0.00000 0.00000 -0.17680 0.00000 0.00000
|
|
134 15D-1 0.58498 -0.40142 0.00000 -0.38272 1.12988
|
|
135 15D+2 -0.04313 -1.26626 0.00000 0.81042 -0.82892
|
|
136 15D-2 0.00000 0.00000 0.33814 0.00000 0.00000
|
|
137 16F 0 -0.00438 -0.01485 0.00000 0.00575 0.01876
|
|
138 16F+1 0.00000 0.00000 -0.00403 0.00000 0.00000
|
|
139 16F-1 0.00922 0.01413 0.00000 -0.00945 0.01185
|
|
140 16F+2 0.00032 -0.00751 0.00000 -0.00465 0.01211
|
|
141 16F-2 0.00000 0.00000 0.00617 0.00000 0.00000
|
|
142 16F+3 0.00000 0.00000 0.00520 0.00000 0.00000
|
|
143 16F-3 0.00199 0.01607 0.00000 0.00051 0.01983
|
|
144 17F 0 0.02611 0.07573 0.00000 -0.02514 -0.08748
|
|
145 17F+1 0.00000 0.00000 0.01802 0.00000 0.00000
|
|
146 17F-1 -0.04477 -0.07007 0.00000 0.05201 -0.06054
|
|
147 17F+2 0.00671 0.04494 0.00000 0.02960 -0.05648
|
|
148 17F-2 0.00000 0.00000 -0.02837 0.00000 0.00000
|
|
149 17F+3 0.00000 0.00000 -0.02492 0.00000 0.00000
|
|
150 17F-3 -0.01983 -0.07658 0.00000 -0.00875 -0.09737
|
|
151 18F 0 0.00647 -0.65594 0.00000 0.44164 0.74986
|
|
152 18F+1 0.00000 0.00000 -0.13005 0.00000 0.00000
|
|
153 18F-1 0.34651 0.75685 0.00000 -0.53159 0.39724
|
|
154 18F+2 0.23521 -0.34571 0.00000 0.11450 0.46634
|
|
155 18F-2 0.00000 0.00000 0.14207 0.00000 0.00000
|
|
156 18F+3 0.00000 0.00000 0.08860 0.00000 0.00000
|
|
157 18F-3 -0.09833 0.84016 0.00000 -0.27889 0.63364
|
|
158 19G 0 -0.00082 -0.00038 0.00000 0.00598 -0.00183
|
|
159 19G+1 0.00000 0.00000 -0.00160 0.00000 0.00000
|
|
160 19G-1 -0.00241 -0.00795 0.00000 0.00489 -0.00476
|
|
161 19G+2 -0.00050 -0.00115 0.00000 0.00810 -0.00245
|
|
162 19G-2 0.00000 0.00000 -0.00045 0.00000 0.00000
|
|
163 19G+3 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
164 19G-3 -0.00224 -0.00792 0.00000 -0.00151 -0.00169
|
|
165 19G+4 -0.00482 -0.00412 0.00000 -0.00172 -0.00200
|
|
166 19G-4 0.00000 0.00000 0.00118 0.00000 0.00000
|
|
167 20G 0 0.01038 0.00775 0.00000 -0.03185 0.00702
|
|
168 20G+1 0.00000 0.00000 0.00862 0.00000 0.00000
|
|
169 20G-1 0.00339 0.05677 0.00000 -0.04677 0.03067
|
|
170 20G+2 0.00763 0.01417 0.00000 -0.04624 0.01107
|
|
171 20G-2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
172 20G+3 0.00000 0.00000 -0.00768 0.00000 0.00000
|
|
173 20G-3 0.00126 0.05047 0.00000 -0.00978 0.01058
|
|
174 20G+4 0.02256 0.03045 0.00000 -0.00318 0.00617
|
|
175 20G-4 0.00000 0.00000 -0.00171 0.00000 0.00000
|
|
176 21H 0 0.00356 0.00326 0.00000 -0.00651 0.00336
|
|
177 21H+1 0.00000 0.00000 0.00091 0.00000 0.00000
|
|
178 21H-1 -0.00038 0.00145 0.00000 -0.00134 -0.00591
|
|
179 21H+2 0.00406 0.00528 0.00000 -0.00883 0.00360
|
|
180 21H-2 0.00000 0.00000 0.00055 0.00000 0.00000
|
|
181 21H+3 0.00000 0.00000 0.00238 0.00000 0.00000
|
|
182 21H-3 -0.00288 -0.00176 0.00000 0.00310 -0.00479
|
|
183 21H+4 -0.00045 0.00276 0.00000 -0.00297 0.00189
|
|
184 21H-4 0.00000 0.00000 -0.00233 0.00000 0.00000
|
|
185 21H+5 0.00000 0.00000 -0.00158 0.00000 0.00000
|
|
186 21H-5 -0.00064 -0.00260 0.00000 0.00230 -0.00450
|
|
187 3 O 1S -0.01411 0.04247 0.00000 0.01595 0.01136
|
|
188 2S 0.00381 -0.03189 0.00000 -0.00999 -0.02086
|
|
189 3S -0.13059 0.24029 0.00000 0.13095 0.00602
|
|
190 4S 0.97015 -1.39301 0.00000 -1.08377 0.02583
|
|
191 5S -3.44059 4.19859 0.00000 3.94518 -1.44913
|
|
192 6S -1.66633 3.32851 0.00000 3.47395 -0.15832
|
|
193 7PX 0.00000 0.00000 0.01067 0.00000 0.00000
|
|
194 7PY -0.02706 -0.00995 0.00000 -0.00032 -0.05391
|
|
195 7PZ -0.00096 -0.00193 0.00000 0.03281 0.03314
|
|
196 8PX 0.00000 0.00000 0.02418 0.00000 0.00000
|
|
197 8PY 0.07338 -0.06512 0.00000 -0.19299 -0.10026
|
|
198 8PZ 0.06418 -0.03801 0.00000 0.02970 0.14511
|
|
199 9PX 0.00000 0.00000 0.05266 0.00000 0.00000
|
|
200 9PY -0.63741 0.33692 0.00000 0.57413 -0.44344
|
|
201 9PZ -0.20289 0.11672 0.00000 0.46488 0.04680
|
|
202 10PX 0.00000 0.00000 0.41401 0.00000 0.00000
|
|
203 10PY -1.49100 0.57697 0.00000 2.66788 -0.02215
|
|
204 10PZ -1.08367 0.62627 0.00000 0.54676 -0.91891
|
|
205 11PX 0.00000 0.00000 -0.39135 0.00000 0.00000
|
|
206 11PY 0.01577 0.28799 0.00000 0.69453 0.20175
|
|
207 11PZ -0.39227 0.11272 0.00000 -0.20397 -0.32375
|
|
208 12D 0 0.01643 0.02604 0.00000 0.01860 0.02357
|
|
209 12D+1 0.00000 0.00000 0.01240 0.00000 0.00000
|
|
210 12D-1 -0.00122 -0.00658 0.00000 0.03574 0.00428
|
|
211 12D+2 0.01640 -0.00485 0.00000 0.00453 0.01312
|
|
212 12D-2 0.00000 0.00000 0.02628 0.00000 0.00000
|
|
213 13D 0 -0.04880 -0.06698 0.00000 -0.03597 -0.06828
|
|
214 13D+1 0.00000 0.00000 -0.03584 0.00000 0.00000
|
|
215 13D-1 0.02075 0.01248 0.00000 -0.10556 -0.01990
|
|
216 13D+2 -0.05818 0.00260 0.00000 0.01298 -0.06119
|
|
217 13D-2 0.00000 0.00000 -0.07006 0.00000 0.00000
|
|
218 14D 0 0.41840 0.50830 0.00000 0.43200 0.59324
|
|
219 14D+1 0.00000 0.00000 0.29089 0.00000 0.00000
|
|
220 14D-1 -0.16986 -0.03880 0.00000 1.01600 0.11192
|
|
221 14D+2 0.52486 -0.21413 0.00000 -0.06440 0.38646
|
|
222 14D-2 0.00000 0.00000 0.60756 0.00000 0.00000
|
|
223 15D 0 -0.37097 0.55623 0.00000 -1.25641 -0.35029
|
|
224 15D+1 0.00000 0.00000 -0.17680 0.00000 0.00000
|
|
225 15D-1 -0.58498 -0.40142 0.00000 -0.38272 -1.12988
|
|
226 15D+2 -0.04313 1.26626 0.00000 -0.81042 -0.82892
|
|
227 15D-2 0.00000 0.00000 -0.33814 0.00000 0.00000
|
|
228 16F 0 -0.00438 0.01485 0.00000 -0.00575 0.01876
|
|
229 16F+1 0.00000 0.00000 -0.00403 0.00000 0.00000
|
|
230 16F-1 -0.00922 0.01413 0.00000 -0.00945 -0.01185
|
|
231 16F+2 0.00032 0.00751 0.00000 0.00465 0.01211
|
|
232 16F-2 0.00000 0.00000 -0.00617 0.00000 0.00000
|
|
233 16F+3 0.00000 0.00000 0.00520 0.00000 0.00000
|
|
234 16F-3 -0.00199 0.01607 0.00000 0.00051 -0.01983
|
|
235 17F 0 0.02611 -0.07573 0.00000 0.02514 -0.08748
|
|
236 17F+1 0.00000 0.00000 0.01802 0.00000 0.00000
|
|
237 17F-1 0.04477 -0.07007 0.00000 0.05201 0.06054
|
|
238 17F+2 0.00671 -0.04494 0.00000 -0.02960 -0.05648
|
|
239 17F-2 0.00000 0.00000 0.02837 0.00000 0.00000
|
|
240 17F+3 0.00000 0.00000 -0.02492 0.00000 0.00000
|
|
241 17F-3 0.01983 -0.07658 0.00000 -0.00875 0.09737
|
|
242 18F 0 0.00647 0.65594 0.00000 -0.44164 0.74986
|
|
243 18F+1 0.00000 0.00000 -0.13005 0.00000 0.00000
|
|
244 18F-1 -0.34651 0.75685 0.00000 -0.53159 -0.39724
|
|
245 18F+2 0.23521 0.34571 0.00000 -0.11450 0.46634
|
|
246 18F-2 0.00000 0.00000 -0.14207 0.00000 0.00000
|
|
247 18F+3 0.00000 0.00000 0.08860 0.00000 0.00000
|
|
248 18F-3 0.09833 0.84016 0.00000 -0.27889 -0.63364
|
|
249 19G 0 -0.00082 0.00038 0.00000 -0.00598 -0.00183
|
|
250 19G+1 0.00000 0.00000 -0.00160 0.00000 0.00000
|
|
251 19G-1 0.00241 -0.00795 0.00000 0.00489 0.00476
|
|
252 19G+2 -0.00050 0.00115 0.00000 -0.00810 -0.00245
|
|
253 19G-2 0.00000 0.00000 0.00045 0.00000 0.00000
|
|
254 19G+3 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
255 19G-3 0.00224 -0.00792 0.00000 -0.00151 0.00169
|
|
256 19G+4 -0.00482 0.00412 0.00000 0.00172 -0.00200
|
|
257 19G-4 0.00000 0.00000 -0.00118 0.00000 0.00000
|
|
258 20G 0 0.01038 -0.00775 0.00000 0.03185 0.00702
|
|
259 20G+1 0.00000 0.00000 0.00862 0.00000 0.00000
|
|
260 20G-1 -0.00339 0.05677 0.00000 -0.04677 -0.03067
|
|
261 20G+2 0.00763 -0.01417 0.00000 0.04624 0.01107
|
|
262 20G-2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
263 20G+3 0.00000 0.00000 -0.00768 0.00000 0.00000
|
|
264 20G-3 -0.00126 0.05047 0.00000 -0.00978 -0.01058
|
|
265 20G+4 0.02256 -0.03045 0.00000 0.00318 0.00617
|
|
266 20G-4 0.00000 0.00000 0.00171 0.00000 0.00000
|
|
267 21H 0 0.00356 -0.00326 0.00000 0.00651 0.00336
|
|
268 21H+1 0.00000 0.00000 0.00091 0.00000 0.00000
|
|
269 21H-1 0.00038 0.00145 0.00000 -0.00134 0.00591
|
|
270 21H+2 0.00406 -0.00528 0.00000 0.00883 0.00360
|
|
271 21H-2 0.00000 0.00000 -0.00055 0.00000 0.00000
|
|
272 21H+3 0.00000 0.00000 0.00238 0.00000 0.00000
|
|
273 21H-3 0.00288 -0.00176 0.00000 0.00310 0.00479
|
|
274 21H+4 -0.00045 -0.00276 0.00000 0.00297 0.00189
|
|
275 21H-4 0.00000 0.00000 0.00233 0.00000 0.00000
|
|
276 21H+5 0.00000 0.00000 -0.00158 0.00000 0.00000
|
|
277 21H-5 0.00064 -0.00260 0.00000 0.00230 0.00450
|
|
111 112 113 114 115
|
|
(A1)--V (B2)--V (A2)--V (B2)--V (B1)--V
|
|
Eigenvalues -- 4.02035 4.25891 4.55932 4.56329 4.61354
|
|
1 1 S 1S 0.05165 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.08044 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.33733 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -0.55086 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.09579 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 13.10951 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 2.24046 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 -0.06887
|
|
9 8PY 0.00000 -0.06616 0.00000 -0.02382 0.00000
|
|
10 8PZ 0.03725 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.45394
|
|
12 9PY 0.00000 0.08128 0.00000 0.11795 0.00000
|
|
13 9PZ -0.02380 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 2.29541
|
|
15 10PY 0.00000 -0.56929 0.00000 0.53652 0.00000
|
|
16 10PZ 0.41660 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 -3.47684
|
|
18 11PY 0.00000 6.97185 0.00000 -1.62975 0.00000
|
|
19 11PZ -3.48377 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 -3.46984
|
|
21 12PY 0.00000 -1.71603 0.00000 5.16584 0.00000
|
|
22 12PZ -2.66633 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 -0.11174
|
|
24 13PY 0.00000 0.12014 0.00000 0.47961 0.00000
|
|
25 13PZ -0.12048 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 -0.67593 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 1.52096
|
|
28 14D-1 0.00000 0.26939 0.00000 -4.78452 0.00000
|
|
29 14D+2 -1.64011 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 2.88051 0.00000 0.00000
|
|
31 15D 0 -1.00704 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 2.30409
|
|
33 15D-1 0.00000 -2.79326 0.00000 -3.49277 0.00000
|
|
34 15D+2 -2.53859 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 4.40809 0.00000 0.00000
|
|
36 16D 0 0.23353 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 -0.79644
|
|
38 16D-1 0.00000 -0.29601 0.00000 1.28815 0.00000
|
|
39 16D+2 -0.06840 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 -1.52034 0.00000 0.00000
|
|
41 17D 0 -0.01551 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 -0.04153
|
|
43 17D-1 0.00000 -0.11801 0.00000 0.06000 0.00000
|
|
44 17D+2 -0.09619 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 -0.06162 0.00000 0.00000
|
|
46 18F 0 0.10693 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 -0.12640
|
|
48 18F-1 0.00000 0.85314 0.00000 2.53580 0.00000
|
|
49 18F+2 0.03272 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 -1.49658 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 1.47968
|
|
52 18F-3 0.00000 1.22553 0.00000 0.09229 0.00000
|
|
53 19F 0 0.73182 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 -0.15813
|
|
55 19F-1 0.00000 1.23059 0.00000 2.11176 0.00000
|
|
56 19F+2 1.02099 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 -1.86061 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 1.52253
|
|
59 19F-3 0.00000 -0.36512 0.00000 0.44436 0.00000
|
|
60 20F 0 -0.21750 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 -0.01727
|
|
62 20F-1 0.00000 -0.10242 0.00000 0.09175 0.00000
|
|
63 20F+2 -0.32322 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.05176 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.13973
|
|
66 20F-3 0.00000 0.31576 0.00000 0.03092 0.00000
|
|
67 21G 0 0.27711 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 -0.26771
|
|
69 21G-1 0.00000 -1.04508 0.00000 -0.90029 0.00000
|
|
70 21G+2 0.37868 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.45933 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 -1.27614
|
|
73 21G-3 0.00000 -0.55263 0.00000 0.34338 0.00000
|
|
74 21G+4 0.06199 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 -1.15245 0.00000 0.00000
|
|
76 22G 0 -0.09768 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.01711
|
|
78 22G-1 0.00000 0.16035 0.00000 0.08875 0.00000
|
|
79 22G+2 -0.11317 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 -0.03143 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.14510
|
|
82 22G-3 0.00000 0.16484 0.00000 0.03371 0.00000
|
|
83 22G+4 0.13679 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.10374 0.00000 0.00000
|
|
85 23H 0 -0.02694 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 -0.05056
|
|
87 23H-1 0.00000 -0.19805 0.00000 -0.09873 0.00000
|
|
88 23H+2 -0.09714 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.01128 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 -0.07136
|
|
91 23H-3 0.00000 -0.10999 0.00000 0.05898 0.00000
|
|
92 23H+4 -0.23763 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 -0.06734 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.12404
|
|
95 23H-5 0.00000 0.10650 0.00000 0.03392 0.00000
|
|
96 2 O 1S -0.06731 -0.05532 0.00000 -0.01140 0.00000
|
|
97 2S 0.05211 0.04000 0.00000 -0.00758 0.00000
|
|
98 3S -0.42287 -0.36790 0.00000 -0.16848 0.00000
|
|
99 4S 2.61499 2.16005 0.00000 1.10835 0.00000
|
|
100 5S -3.59672 -1.08400 0.00000 -3.31320 0.00000
|
|
101 6S -5.71928 -3.09768 0.00000 -3.57721 0.00000
|
|
102 7PX 0.00000 0.00000 -0.00582 0.00000 -0.00257
|
|
103 7PY -0.04927 -0.02314 0.00000 0.04562 0.00000
|
|
104 7PZ 0.01932 0.03415 0.00000 -0.00939 0.00000
|
|
105 8PX 0.00000 0.00000 -0.16632 0.00000 0.10635
|
|
106 8PY -0.22270 -0.01565 0.00000 0.17519 0.00000
|
|
107 8PZ 0.11109 0.13635 0.00000 0.14963 0.00000
|
|
108 9PX 0.00000 0.00000 0.71240 0.00000 -0.56168
|
|
109 9PY -0.19419 -0.80037 0.00000 -0.24407 0.00000
|
|
110 9PZ 0.11280 0.20400 0.00000 -0.74055 0.00000
|
|
111 10PX 0.00000 0.00000 -4.12270 0.00000 3.63183
|
|
112 10PY 4.58397 4.87116 0.00000 4.05094 0.00000
|
|
113 10PZ -3.40324 -0.65328 0.00000 2.56583 0.00000
|
|
114 11PX 0.00000 0.00000 -0.32441 0.00000 0.32195
|
|
115 11PY 0.72317 0.44367 0.00000 0.32380 0.00000
|
|
116 11PZ -0.49364 -0.22119 0.00000 -0.01160 0.00000
|
|
117 12D 0 -0.00775 0.01429 0.00000 0.01832 0.00000
|
|
118 12D+1 0.00000 0.00000 -0.01131 0.00000 0.00873
|
|
119 12D-1 0.01314 0.00221 0.00000 -0.00738 0.00000
|
|
120 12D+2 0.00539 0.02300 0.00000 0.02309 0.00000
|
|
121 12D-2 0.00000 0.00000 0.02081 0.00000 -0.01406
|
|
122 13D 0 0.02882 -0.04256 0.00000 -0.03953 0.00000
|
|
123 13D+1 0.00000 0.00000 0.01878 0.00000 -0.00529
|
|
124 13D-1 -0.03641 0.00927 0.00000 -0.03020 0.00000
|
|
125 13D+2 -0.00368 -0.05059 0.00000 -0.07815 0.00000
|
|
126 13D-2 0.00000 0.00000 -0.03223 0.00000 0.00898
|
|
127 14D 0 -0.17097 0.32817 0.00000 0.39646 0.00000
|
|
128 14D+1 0.00000 0.00000 -0.25057 0.00000 0.20552
|
|
129 14D-1 0.42209 0.03739 0.00000 -0.06736 0.00000
|
|
130 14D+2 0.20841 0.54451 0.00000 0.62929 0.00000
|
|
131 14D-2 0.00000 0.00000 0.47017 0.00000 -0.33039
|
|
132 15D 0 0.07587 1.03195 0.00000 1.88247 0.00000
|
|
133 15D+1 0.00000 0.00000 -1.36660 0.00000 1.25045
|
|
134 15D-1 2.01938 1.48653 0.00000 -1.17180 0.00000
|
|
135 15D+2 1.44902 2.06538 0.00000 0.98113 0.00000
|
|
136 15D-2 0.00000 0.00000 2.31327 0.00000 -2.12130
|
|
137 16F 0 0.00631 0.00638 0.00000 -0.00576 0.00000
|
|
138 16F+1 0.00000 0.00000 -0.00204 0.00000 0.00068
|
|
139 16F-1 0.00058 -0.00405 0.00000 -0.02447 0.00000
|
|
140 16F+2 0.01022 0.01409 0.00000 -0.01548 0.00000
|
|
141 16F-2 0.00000 0.00000 0.01331 0.00000 -0.01720
|
|
142 16F+3 0.00000 0.00000 0.01581 0.00000 -0.01523
|
|
143 16F-3 -0.01054 -0.00952 0.00000 0.00190 0.00000
|
|
144 17F 0 -0.02481 -0.03426 0.00000 0.02764 0.00000
|
|
145 17F+1 0.00000 0.00000 0.01279 0.00000 -0.00269
|
|
146 17F-1 -0.00678 0.02901 0.00000 0.14219 0.00000
|
|
147 17F+2 -0.04467 -0.07153 0.00000 0.08523 0.00000
|
|
148 17F-2 0.00000 0.00000 -0.07538 0.00000 0.09321
|
|
149 17F+3 0.00000 0.00000 -0.09207 0.00000 0.07977
|
|
150 17F-3 0.04810 0.05262 0.00000 0.00177 0.00000
|
|
151 18F 0 0.47612 0.51495 0.00000 0.00692 0.00000
|
|
152 18F+1 0.00000 0.00000 -0.11948 0.00000 0.06675
|
|
153 18F-1 0.30888 -0.27504 0.00000 -1.25262 0.00000
|
|
154 18F+2 0.81729 0.92016 0.00000 -0.30403 0.00000
|
|
155 18F-2 0.00000 0.00000 1.01692 0.00000 -0.92751
|
|
156 18F+3 0.00000 0.00000 1.06604 0.00000 -0.95058
|
|
157 18F-3 -0.53449 -0.88512 0.00000 -0.35450 0.00000
|
|
158 19G 0 0.00008 -0.00322 0.00000 -0.00365 0.00000
|
|
159 19G+1 0.00000 0.00000 -0.00461 0.00000 -0.00508
|
|
160 19G-1 -0.00097 -0.00133 0.00000 0.00074 0.00000
|
|
161 19G+2 -0.00250 0.00319 0.00000 0.00091 0.00000
|
|
162 19G-2 0.00000 0.00000 -0.00387 0.00000 -0.00272
|
|
163 19G+3 0.00000 0.00000 -0.00275 0.00000 0.00171
|
|
164 19G-3 -0.00245 -0.00076 0.00000 -0.00118 0.00000
|
|
165 19G+4 -0.00220 0.00487 0.00000 0.00801 0.00000
|
|
166 19G-4 0.00000 0.00000 0.00546 0.00000 0.00095
|
|
167 20G 0 0.01088 0.02373 0.00000 0.03947 0.00000
|
|
168 20G+1 0.00000 0.00000 0.03407 0.00000 0.03819
|
|
169 20G-1 0.00217 0.00130 0.00000 -0.01464 0.00000
|
|
170 20G+2 0.03175 -0.02353 0.00000 0.01025 0.00000
|
|
171 20G-2 0.00000 0.00000 0.02710 0.00000 0.02295
|
|
172 20G+3 0.00000 0.00000 0.02139 0.00000 -0.00216
|
|
173 20G-3 0.00384 -0.00374 0.00000 -0.01711 0.00000
|
|
174 20G+4 0.01385 -0.04523 0.00000 -0.07291 0.00000
|
|
175 20G-4 0.00000 0.00000 -0.03752 0.00000 -0.01242
|
|
176 21H 0 0.00082 -0.00109 0.00000 -0.00579 0.00000
|
|
177 21H+1 0.00000 0.00000 0.00325 0.00000 -0.00044
|
|
178 21H-1 -0.00572 -0.00372 0.00000 0.00142 0.00000
|
|
179 21H+2 0.00004 -0.00320 0.00000 -0.00702 0.00000
|
|
180 21H-2 0.00000 0.00000 -0.00079 0.00000 0.00295
|
|
181 21H+3 0.00000 0.00000 0.00687 0.00000 -0.00289
|
|
182 21H-3 -0.00440 -0.00400 0.00000 0.00505 0.00000
|
|
183 21H+4 -0.00398 -0.00845 0.00000 -0.00205 0.00000
|
|
184 21H-4 0.00000 0.00000 -0.01106 0.00000 0.00812
|
|
185 21H+5 0.00000 0.00000 -0.00852 0.00000 0.00429
|
|
186 21H-5 0.00253 0.00516 0.00000 0.00413 0.00000
|
|
187 3 O 1S -0.06731 0.05532 0.00000 0.01140 0.00000
|
|
188 2S 0.05211 -0.04000 0.00000 0.00758 0.00000
|
|
189 3S -0.42287 0.36790 0.00000 0.16848 0.00000
|
|
190 4S 2.61499 -2.16005 0.00000 -1.10835 0.00000
|
|
191 5S -3.59672 1.08400 0.00000 3.31320 0.00000
|
|
192 6S -5.71928 3.09768 0.00000 3.57721 0.00000
|
|
193 7PX 0.00000 0.00000 0.00582 0.00000 -0.00257
|
|
194 7PY 0.04927 -0.02314 0.00000 0.04562 0.00000
|
|
195 7PZ 0.01932 -0.03415 0.00000 0.00939 0.00000
|
|
196 8PX 0.00000 0.00000 0.16632 0.00000 0.10635
|
|
197 8PY 0.22270 -0.01565 0.00000 0.17519 0.00000
|
|
198 8PZ 0.11109 -0.13635 0.00000 -0.14963 0.00000
|
|
199 9PX 0.00000 0.00000 -0.71240 0.00000 -0.56168
|
|
200 9PY 0.19419 -0.80037 0.00000 -0.24407 0.00000
|
|
201 9PZ 0.11280 -0.20400 0.00000 0.74055 0.00000
|
|
202 10PX 0.00000 0.00000 4.12270 0.00000 3.63183
|
|
203 10PY -4.58397 4.87116 0.00000 4.05094 0.00000
|
|
204 10PZ -3.40324 0.65328 0.00000 -2.56583 0.00000
|
|
205 11PX 0.00000 0.00000 0.32441 0.00000 0.32195
|
|
206 11PY -0.72317 0.44367 0.00000 0.32380 0.00000
|
|
207 11PZ -0.49364 0.22119 0.00000 0.01160 0.00000
|
|
208 12D 0 -0.00775 -0.01429 0.00000 -0.01832 0.00000
|
|
209 12D+1 0.00000 0.00000 0.01131 0.00000 0.00873
|
|
210 12D-1 -0.01314 0.00221 0.00000 -0.00738 0.00000
|
|
211 12D+2 0.00539 -0.02300 0.00000 -0.02309 0.00000
|
|
212 12D-2 0.00000 0.00000 0.02081 0.00000 0.01406
|
|
213 13D 0 0.02882 0.04256 0.00000 0.03953 0.00000
|
|
214 13D+1 0.00000 0.00000 -0.01878 0.00000 -0.00529
|
|
215 13D-1 0.03641 0.00927 0.00000 -0.03020 0.00000
|
|
216 13D+2 -0.00368 0.05059 0.00000 0.07815 0.00000
|
|
217 13D-2 0.00000 0.00000 -0.03223 0.00000 -0.00898
|
|
218 14D 0 -0.17097 -0.32817 0.00000 -0.39646 0.00000
|
|
219 14D+1 0.00000 0.00000 0.25057 0.00000 0.20552
|
|
220 14D-1 -0.42209 0.03739 0.00000 -0.06736 0.00000
|
|
221 14D+2 0.20841 -0.54451 0.00000 -0.62929 0.00000
|
|
222 14D-2 0.00000 0.00000 0.47017 0.00000 0.33039
|
|
223 15D 0 0.07587 -1.03195 0.00000 -1.88247 0.00000
|
|
224 15D+1 0.00000 0.00000 1.36660 0.00000 1.25045
|
|
225 15D-1 -2.01938 1.48653 0.00000 -1.17180 0.00000
|
|
226 15D+2 1.44902 -2.06538 0.00000 -0.98113 0.00000
|
|
227 15D-2 0.00000 0.00000 2.31327 0.00000 2.12130
|
|
228 16F 0 0.00631 -0.00638 0.00000 0.00576 0.00000
|
|
229 16F+1 0.00000 0.00000 0.00204 0.00000 0.00068
|
|
230 16F-1 -0.00058 -0.00405 0.00000 -0.02447 0.00000
|
|
231 16F+2 0.01022 -0.01409 0.00000 0.01548 0.00000
|
|
232 16F-2 0.00000 0.00000 0.01331 0.00000 0.01720
|
|
233 16F+3 0.00000 0.00000 -0.01581 0.00000 -0.01523
|
|
234 16F-3 0.01054 -0.00952 0.00000 0.00190 0.00000
|
|
235 17F 0 -0.02481 0.03426 0.00000 -0.02764 0.00000
|
|
236 17F+1 0.00000 0.00000 -0.01279 0.00000 -0.00269
|
|
237 17F-1 0.00678 0.02901 0.00000 0.14219 0.00000
|
|
238 17F+2 -0.04467 0.07153 0.00000 -0.08523 0.00000
|
|
239 17F-2 0.00000 0.00000 -0.07538 0.00000 -0.09321
|
|
240 17F+3 0.00000 0.00000 0.09207 0.00000 0.07977
|
|
241 17F-3 -0.04810 0.05262 0.00000 0.00177 0.00000
|
|
242 18F 0 0.47612 -0.51495 0.00000 -0.00692 0.00000
|
|
243 18F+1 0.00000 0.00000 0.11948 0.00000 0.06675
|
|
244 18F-1 -0.30888 -0.27504 0.00000 -1.25262 0.00000
|
|
245 18F+2 0.81729 -0.92016 0.00000 0.30403 0.00000
|
|
246 18F-2 0.00000 0.00000 1.01692 0.00000 0.92751
|
|
247 18F+3 0.00000 0.00000 -1.06604 0.00000 -0.95058
|
|
248 18F-3 0.53449 -0.88512 0.00000 -0.35450 0.00000
|
|
249 19G 0 0.00008 0.00322 0.00000 0.00365 0.00000
|
|
250 19G+1 0.00000 0.00000 0.00461 0.00000 -0.00508
|
|
251 19G-1 0.00097 -0.00133 0.00000 0.00074 0.00000
|
|
252 19G+2 -0.00250 -0.00319 0.00000 -0.00091 0.00000
|
|
253 19G-2 0.00000 0.00000 -0.00387 0.00000 0.00272
|
|
254 19G+3 0.00000 0.00000 0.00275 0.00000 0.00171
|
|
255 19G-3 0.00245 -0.00076 0.00000 -0.00118 0.00000
|
|
256 19G+4 -0.00220 -0.00487 0.00000 -0.00801 0.00000
|
|
257 19G-4 0.00000 0.00000 0.00546 0.00000 -0.00095
|
|
258 20G 0 0.01088 -0.02373 0.00000 -0.03947 0.00000
|
|
259 20G+1 0.00000 0.00000 -0.03407 0.00000 0.03819
|
|
260 20G-1 -0.00217 0.00130 0.00000 -0.01464 0.00000
|
|
261 20G+2 0.03175 0.02353 0.00000 -0.01025 0.00000
|
|
262 20G-2 0.00000 0.00000 0.02710 0.00000 -0.02295
|
|
263 20G+3 0.00000 0.00000 -0.02139 0.00000 -0.00216
|
|
264 20G-3 -0.00384 -0.00374 0.00000 -0.01711 0.00000
|
|
265 20G+4 0.01385 0.04523 0.00000 0.07291 0.00000
|
|
266 20G-4 0.00000 0.00000 -0.03752 0.00000 0.01242
|
|
267 21H 0 0.00082 0.00109 0.00000 0.00579 0.00000
|
|
268 21H+1 0.00000 0.00000 -0.00325 0.00000 -0.00044
|
|
269 21H-1 0.00572 -0.00372 0.00000 0.00142 0.00000
|
|
270 21H+2 0.00004 0.00320 0.00000 0.00702 0.00000
|
|
271 21H-2 0.00000 0.00000 -0.00079 0.00000 -0.00295
|
|
272 21H+3 0.00000 0.00000 -0.00687 0.00000 -0.00289
|
|
273 21H-3 0.00440 -0.00400 0.00000 0.00505 0.00000
|
|
274 21H+4 -0.00398 0.00845 0.00000 0.00205 0.00000
|
|
275 21H-4 0.00000 0.00000 -0.01106 0.00000 -0.00812
|
|
276 21H+5 0.00000 0.00000 0.00852 0.00000 0.00429
|
|
277 21H-5 -0.00253 0.00516 0.00000 0.00413 0.00000
|
|
116 117 118 119 120
|
|
(A1)--V (A2)--V (A1)--V (B1)--V (B2)--V
|
|
Eigenvalues -- 4.66685 4.87695 4.88265 4.89872 4.90364
|
|
1 1 S 1S 0.00128 0.00000 0.01316 0.00000 0.00000
|
|
2 2S -0.01708 0.00000 -0.02442 0.00000 0.00000
|
|
3 3S -0.02251 0.00000 0.08652 0.00000 0.00000
|
|
4 4S 0.01687 0.00000 0.05450 0.00000 0.00000
|
|
5 5S -4.25267 0.00000 -5.41725 0.00000 0.00000
|
|
6 6S 14.96872 0.00000 21.95153 0.00000 0.00000
|
|
7 7S 3.28426 0.00000 5.23436 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 -0.00552 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.02681
|
|
10 8PZ 0.01580 0.00000 -0.06164 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.06292 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 -0.31273
|
|
13 9PZ -0.04633 0.00000 0.47666 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.39832 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 -2.20529
|
|
16 10PZ -0.04414 0.00000 2.84080 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 -0.71348 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 6.21937
|
|
19 11PZ -0.91412 0.00000 -6.20041 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 -1.85763 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 8.63007
|
|
22 12PZ -1.75174 0.00000 -8.49116 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.25868 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.68999
|
|
25 13PZ -0.17096 0.00000 -0.54937 0.00000 0.00000
|
|
26 14D 0 -2.53488 0.00000 0.67120 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.71134 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 -3.34878
|
|
29 14D+2 -3.58755 0.00000 -2.70577 0.00000 0.00000
|
|
30 14D-2 0.00000 -1.36249 0.00000 0.00000 0.00000
|
|
31 15D 0 -3.58961 0.00000 0.73900 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.75102 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 -4.03792
|
|
34 15D+2 -4.80460 0.00000 -3.10276 0.00000 0.00000
|
|
35 15D-2 0.00000 -1.10595 0.00000 0.00000 0.00000
|
|
36 16D 0 1.14726 0.00000 -0.34670 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 -0.20206 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.66768
|
|
39 16D+2 1.30319 0.00000 0.43912 0.00000 0.00000
|
|
40 16D-2 0.00000 0.26710 0.00000 0.00000 0.00000
|
|
41 17D 0 0.04351 0.00000 -0.02471 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 -0.02051 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 -0.00535
|
|
44 17D+2 0.04130 0.00000 0.00422 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00506 0.00000 0.00000 0.00000
|
|
46 18F 0 0.65353 0.00000 0.60098 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 -0.14341 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 -0.00424
|
|
49 18F+2 0.38652 0.00000 1.23532 0.00000 0.00000
|
|
50 18F-2 0.00000 0.58443 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.64713 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 -0.24970
|
|
53 19F 0 1.12484 0.00000 0.69955 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.07145 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 1.85350
|
|
56 19F+2 1.02399 0.00000 1.87632 0.00000 0.00000
|
|
57 19F-2 0.00000 1.04754 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.63706 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 -0.99345
|
|
60 20F 0 -0.11343 0.00000 0.17037 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 -0.10030 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 -1.09815
|
|
63 20F+2 -0.11682 0.00000 -0.08795 0.00000 0.00000
|
|
64 20F-2 0.00000 -0.62774 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 -0.18863 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.24611
|
|
67 21G 0 0.52264 0.00000 -0.71457 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 -0.03779 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.04200
|
|
70 21G+2 0.91285 0.00000 -0.93228 0.00000 0.00000
|
|
71 21G-2 0.00000 -0.19370 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 -0.25622 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.39645
|
|
74 21G+4 0.80219 0.00000 -0.05277 0.00000 0.00000
|
|
75 21G-4 0.00000 0.17720 0.00000 0.00000 0.00000
|
|
76 22G 0 -0.09815 0.00000 0.08233 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 -0.02283 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.07288
|
|
79 22G+2 -0.11515 0.00000 0.10267 0.00000 0.00000
|
|
80 22G-2 0.00000 -0.04276 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 -0.23006 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 -0.01122
|
|
83 22G+4 -0.03612 0.00000 0.02116 0.00000 0.00000
|
|
84 22G-4 0.00000 0.20989 0.00000 0.00000 0.00000
|
|
85 23H 0 -0.01604 0.00000 -0.25451 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 0.23803 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 -0.11399
|
|
88 23H+2 -0.01460 0.00000 -0.05607 0.00000 0.00000
|
|
89 23H-2 0.00000 -0.09385 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.18150 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 -0.04594
|
|
92 23H+4 -0.04295 0.00000 -0.02699 0.00000 0.00000
|
|
93 23H-4 0.00000 -0.31452 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 -0.24419 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 -0.10725
|
|
96 2 O 1S -0.02474 0.00000 -0.04154 0.00000 -0.02998
|
|
97 2S -0.00511 0.00000 0.01389 0.00000 0.00726
|
|
98 3S -0.30190 0.00000 -0.39614 0.00000 -0.30904
|
|
99 4S 1.97291 0.00000 2.65523 0.00000 2.10939
|
|
100 5S -4.51556 0.00000 -5.92076 0.00000 -4.42574
|
|
101 6S -5.79367 0.00000 -9.27841 0.00000 -7.42127
|
|
102 7PX 0.00000 0.12013 0.00000 0.12247 0.00000
|
|
103 7PY 0.05351 0.00000 0.04610 0.00000 0.07339
|
|
104 7PZ -0.03213 0.00000 -0.06541 0.00000 0.00678
|
|
105 8PX 0.00000 0.99827 0.00000 1.04654 0.00000
|
|
106 8PY 0.10954 0.00000 0.20975 0.00000 0.37447
|
|
107 8PZ -0.16677 0.00000 -0.36214 0.00000 0.14381
|
|
108 9PX 0.00000 -1.76656 0.00000 -1.89353 0.00000
|
|
109 9PY 0.13478 0.00000 -0.49821 0.00000 -0.67510
|
|
110 9PZ 0.47984 0.00000 0.50062 0.00000 -0.20603
|
|
111 10PX 0.00000 2.46341 0.00000 2.52565 0.00000
|
|
112 10PY 2.89423 0.00000 7.93807 0.00000 6.04811
|
|
113 10PZ -5.53272 0.00000 -2.86163 0.00000 -2.41452
|
|
114 11PX 0.00000 -0.12781 0.00000 -0.25041 0.00000
|
|
115 11PY 0.37255 0.00000 1.04852 0.00000 0.67401
|
|
116 11PZ -0.57736 0.00000 -0.21925 0.00000 -0.59254
|
|
117 12D 0 -0.01280 0.00000 0.00710 0.00000 0.00680
|
|
118 12D+1 0.00000 0.00650 0.00000 0.00631 0.00000
|
|
119 12D-1 0.02352 0.00000 0.02222 0.00000 0.01499
|
|
120 12D+2 0.00763 0.00000 0.01762 0.00000 0.01695
|
|
121 12D-2 0.00000 -0.01123 0.00000 -0.01155 0.00000
|
|
122 13D 0 0.01324 0.00000 0.00121 0.00000 -0.04562
|
|
123 13D+1 0.00000 -0.03922 0.00000 -0.03062 0.00000
|
|
124 13D-1 -0.09585 0.00000 -0.10419 0.00000 -0.06511
|
|
125 13D+2 -0.06722 0.00000 -0.06410 0.00000 -0.08380
|
|
126 13D-2 0.00000 0.06165 0.00000 0.05475 0.00000
|
|
127 14D 0 -0.30136 0.00000 0.24653 0.00000 0.20419
|
|
128 14D+1 0.00000 0.09628 0.00000 0.10160 0.00000
|
|
129 14D-1 0.70730 0.00000 0.61638 0.00000 0.46112
|
|
130 14D+2 0.29469 0.00000 0.54210 0.00000 0.56276
|
|
131 14D-2 0.00000 -0.19426 0.00000 -0.16647 0.00000
|
|
132 15D 0 -1.50376 0.00000 1.28873 0.00000 0.58999
|
|
133 15D+1 0.00000 0.43815 0.00000 0.46397 0.00000
|
|
134 15D-1 2.18032 0.00000 1.28170 0.00000 1.32422
|
|
135 15D+2 -0.01089 0.00000 2.15167 0.00000 1.44613
|
|
136 15D-2 0.00000 -0.83982 0.00000 -0.82746 0.00000
|
|
137 16F 0 -0.01015 0.00000 0.00015 0.00000 -0.00890
|
|
138 16F+1 0.00000 0.00089 0.00000 -0.00396 0.00000
|
|
139 16F-1 0.00792 0.00000 -0.00946 0.00000 0.01313
|
|
140 16F+2 -0.01071 0.00000 -0.01156 0.00000 -0.00995
|
|
141 16F-2 0.00000 0.00622 0.00000 0.00308 0.00000
|
|
142 16F+3 0.00000 0.01006 0.00000 0.00187 0.00000
|
|
143 16F-3 0.01544 0.00000 0.00366 0.00000 0.02013
|
|
144 17F 0 0.05763 0.00000 -0.00585 0.00000 0.04543
|
|
145 17F+1 0.00000 -0.01229 0.00000 0.02317 0.00000
|
|
146 17F-1 -0.04891 0.00000 0.03850 0.00000 -0.07847
|
|
147 17F+2 0.05825 0.00000 0.05362 0.00000 0.05170
|
|
148 17F-2 0.00000 -0.02269 0.00000 -0.00341 0.00000
|
|
149 17F+3 0.00000 -0.04357 0.00000 0.00530 0.00000
|
|
150 17F-3 -0.08284 0.00000 -0.02238 0.00000 -0.11749
|
|
151 18F 0 -0.10566 0.00000 0.50498 0.00000 0.28019
|
|
152 18F+1 0.00000 -0.04671 0.00000 0.03782 0.00000
|
|
153 18F-1 1.09915 0.00000 -0.43330 0.00000 -0.05816
|
|
154 18F+2 0.44168 0.00000 0.40779 0.00000 0.39147
|
|
155 18F-2 0.00000 -0.27108 0.00000 -0.27420 0.00000
|
|
156 18F+3 0.00000 -0.27359 0.00000 -0.34376 0.00000
|
|
157 18F-3 0.26158 0.00000 -0.50635 0.00000 -0.35292
|
|
158 19G 0 -0.00780 0.00000 -0.00194 0.00000 0.00241
|
|
159 19G+1 0.00000 -0.00058 0.00000 0.00511 0.00000
|
|
160 19G-1 -0.00233 0.00000 0.00348 0.00000 0.01557
|
|
161 19G+2 -0.00648 0.00000 -0.00604 0.00000 0.00537
|
|
162 19G-2 0.00000 0.00051 0.00000 0.00862 0.00000
|
|
163 19G+3 0.00000 0.01188 0.00000 0.00598 0.00000
|
|
164 19G-3 0.00486 0.00000 0.01625 0.00000 0.01218
|
|
165 19G+4 0.00520 0.00000 0.00163 0.00000 0.01607
|
|
166 19G-4 0.00000 -0.01364 0.00000 -0.00663 0.00000
|
|
167 20G 0 0.07553 0.00000 0.02402 0.00000 -0.02354
|
|
168 20G+1 0.00000 -0.00075 0.00000 -0.03693 0.00000
|
|
169 20G-1 0.00177 0.00000 -0.03643 0.00000 -0.15814
|
|
170 20G+2 0.06966 0.00000 0.06133 0.00000 -0.05459
|
|
171 20G-2 0.00000 -0.00563 0.00000 -0.06999 0.00000
|
|
172 20G+3 0.00000 -0.10669 0.00000 -0.05260 0.00000
|
|
173 20G-3 -0.06849 0.00000 -0.14677 0.00000 -0.13094
|
|
174 20G+4 -0.05773 0.00000 -0.02477 0.00000 -0.16254
|
|
175 20G-4 0.00000 0.12169 0.00000 0.05212 0.00000
|
|
176 21H 0 0.00816 0.00000 -0.00188 0.00000 -0.00464
|
|
177 21H+1 0.00000 -0.00183 0.00000 -0.00329 0.00000
|
|
178 21H-1 -0.00558 0.00000 -0.00526 0.00000 -0.00432
|
|
179 21H+2 0.00915 0.00000 -0.00452 0.00000 -0.00680
|
|
180 21H-2 0.00000 0.00398 0.00000 0.00104 0.00000
|
|
181 21H+3 0.00000 -0.00431 0.00000 -0.00590 0.00000
|
|
182 21H-3 -0.00927 0.00000 -0.00416 0.00000 -0.00184
|
|
183 21H+4 -0.00180 0.00000 -0.00701 0.00000 -0.00840
|
|
184 21H-4 0.00000 0.01147 0.00000 0.00917 0.00000
|
|
185 21H+5 0.00000 0.00744 0.00000 0.00793 0.00000
|
|
186 21H-5 -0.00148 0.00000 0.00185 0.00000 0.00648
|
|
187 3 O 1S -0.02474 0.00000 -0.04154 0.00000 0.02998
|
|
188 2S -0.00511 0.00000 0.01389 0.00000 -0.00726
|
|
189 3S -0.30190 0.00000 -0.39614 0.00000 0.30904
|
|
190 4S 1.97291 0.00000 2.65523 0.00000 -2.10939
|
|
191 5S -4.51556 0.00000 -5.92076 0.00000 4.42574
|
|
192 6S -5.79367 0.00000 -9.27841 0.00000 7.42127
|
|
193 7PX 0.00000 -0.12013 0.00000 0.12247 0.00000
|
|
194 7PY -0.05351 0.00000 -0.04610 0.00000 0.07339
|
|
195 7PZ -0.03213 0.00000 -0.06541 0.00000 -0.00678
|
|
196 8PX 0.00000 -0.99827 0.00000 1.04654 0.00000
|
|
197 8PY -0.10954 0.00000 -0.20975 0.00000 0.37447
|
|
198 8PZ -0.16677 0.00000 -0.36214 0.00000 -0.14381
|
|
199 9PX 0.00000 1.76656 0.00000 -1.89353 0.00000
|
|
200 9PY -0.13478 0.00000 0.49821 0.00000 -0.67510
|
|
201 9PZ 0.47984 0.00000 0.50062 0.00000 0.20603
|
|
202 10PX 0.00000 -2.46341 0.00000 2.52565 0.00000
|
|
203 10PY -2.89423 0.00000 -7.93807 0.00000 6.04811
|
|
204 10PZ -5.53272 0.00000 -2.86163 0.00000 2.41452
|
|
205 11PX 0.00000 0.12781 0.00000 -0.25041 0.00000
|
|
206 11PY -0.37255 0.00000 -1.04852 0.00000 0.67401
|
|
207 11PZ -0.57736 0.00000 -0.21925 0.00000 0.59254
|
|
208 12D 0 -0.01280 0.00000 0.00710 0.00000 -0.00680
|
|
209 12D+1 0.00000 -0.00650 0.00000 0.00631 0.00000
|
|
210 12D-1 -0.02352 0.00000 -0.02222 0.00000 0.01499
|
|
211 12D+2 0.00763 0.00000 0.01762 0.00000 -0.01695
|
|
212 12D-2 0.00000 -0.01123 0.00000 0.01155 0.00000
|
|
213 13D 0 0.01324 0.00000 0.00121 0.00000 0.04562
|
|
214 13D+1 0.00000 0.03922 0.00000 -0.03062 0.00000
|
|
215 13D-1 0.09585 0.00000 0.10419 0.00000 -0.06511
|
|
216 13D+2 -0.06722 0.00000 -0.06410 0.00000 0.08380
|
|
217 13D-2 0.00000 0.06165 0.00000 -0.05475 0.00000
|
|
218 14D 0 -0.30136 0.00000 0.24653 0.00000 -0.20419
|
|
219 14D+1 0.00000 -0.09628 0.00000 0.10160 0.00000
|
|
220 14D-1 -0.70730 0.00000 -0.61638 0.00000 0.46112
|
|
221 14D+2 0.29469 0.00000 0.54210 0.00000 -0.56276
|
|
222 14D-2 0.00000 -0.19426 0.00000 0.16647 0.00000
|
|
223 15D 0 -1.50376 0.00000 1.28873 0.00000 -0.58999
|
|
224 15D+1 0.00000 -0.43815 0.00000 0.46397 0.00000
|
|
225 15D-1 -2.18032 0.00000 -1.28170 0.00000 1.32422
|
|
226 15D+2 -0.01089 0.00000 2.15167 0.00000 -1.44613
|
|
227 15D-2 0.00000 -0.83982 0.00000 0.82746 0.00000
|
|
228 16F 0 -0.01015 0.00000 0.00015 0.00000 0.00890
|
|
229 16F+1 0.00000 -0.00089 0.00000 -0.00396 0.00000
|
|
230 16F-1 -0.00792 0.00000 0.00946 0.00000 0.01313
|
|
231 16F+2 -0.01071 0.00000 -0.01156 0.00000 0.00995
|
|
232 16F-2 0.00000 0.00622 0.00000 -0.00308 0.00000
|
|
233 16F+3 0.00000 -0.01006 0.00000 0.00187 0.00000
|
|
234 16F-3 -0.01544 0.00000 -0.00366 0.00000 0.02013
|
|
235 17F 0 0.05763 0.00000 -0.00585 0.00000 -0.04543
|
|
236 17F+1 0.00000 0.01229 0.00000 0.02317 0.00000
|
|
237 17F-1 0.04891 0.00000 -0.03850 0.00000 -0.07847
|
|
238 17F+2 0.05825 0.00000 0.05362 0.00000 -0.05170
|
|
239 17F-2 0.00000 -0.02269 0.00000 0.00341 0.00000
|
|
240 17F+3 0.00000 0.04357 0.00000 0.00530 0.00000
|
|
241 17F-3 0.08284 0.00000 0.02238 0.00000 -0.11749
|
|
242 18F 0 -0.10566 0.00000 0.50498 0.00000 -0.28019
|
|
243 18F+1 0.00000 0.04671 0.00000 0.03782 0.00000
|
|
244 18F-1 -1.09915 0.00000 0.43330 0.00000 -0.05816
|
|
245 18F+2 0.44168 0.00000 0.40779 0.00000 -0.39147
|
|
246 18F-2 0.00000 -0.27108 0.00000 0.27420 0.00000
|
|
247 18F+3 0.00000 0.27359 0.00000 -0.34376 0.00000
|
|
248 18F-3 -0.26158 0.00000 0.50635 0.00000 -0.35292
|
|
249 19G 0 -0.00780 0.00000 -0.00194 0.00000 -0.00241
|
|
250 19G+1 0.00000 0.00058 0.00000 0.00511 0.00000
|
|
251 19G-1 0.00233 0.00000 -0.00348 0.00000 0.01557
|
|
252 19G+2 -0.00648 0.00000 -0.00604 0.00000 -0.00537
|
|
253 19G-2 0.00000 0.00051 0.00000 -0.00862 0.00000
|
|
254 19G+3 0.00000 -0.01188 0.00000 0.00598 0.00000
|
|
255 19G-3 -0.00486 0.00000 -0.01625 0.00000 0.01218
|
|
256 19G+4 0.00520 0.00000 0.00163 0.00000 -0.01607
|
|
257 19G-4 0.00000 -0.01364 0.00000 0.00663 0.00000
|
|
258 20G 0 0.07553 0.00000 0.02402 0.00000 0.02354
|
|
259 20G+1 0.00000 0.00075 0.00000 -0.03693 0.00000
|
|
260 20G-1 -0.00177 0.00000 0.03643 0.00000 -0.15814
|
|
261 20G+2 0.06966 0.00000 0.06133 0.00000 0.05459
|
|
262 20G-2 0.00000 -0.00563 0.00000 0.06999 0.00000
|
|
263 20G+3 0.00000 0.10669 0.00000 -0.05260 0.00000
|
|
264 20G-3 0.06849 0.00000 0.14677 0.00000 -0.13094
|
|
265 20G+4 -0.05773 0.00000 -0.02477 0.00000 0.16254
|
|
266 20G-4 0.00000 0.12169 0.00000 -0.05212 0.00000
|
|
267 21H 0 0.00816 0.00000 -0.00188 0.00000 0.00464
|
|
268 21H+1 0.00000 0.00183 0.00000 -0.00329 0.00000
|
|
269 21H-1 0.00558 0.00000 0.00526 0.00000 -0.00432
|
|
270 21H+2 0.00915 0.00000 -0.00452 0.00000 0.00680
|
|
271 21H-2 0.00000 0.00398 0.00000 -0.00104 0.00000
|
|
272 21H+3 0.00000 0.00431 0.00000 -0.00590 0.00000
|
|
273 21H-3 0.00927 0.00000 0.00416 0.00000 -0.00184
|
|
274 21H+4 -0.00180 0.00000 -0.00701 0.00000 0.00840
|
|
275 21H-4 0.00000 0.01147 0.00000 -0.00917 0.00000
|
|
276 21H+5 0.00000 -0.00744 0.00000 0.00793 0.00000
|
|
277 21H-5 0.00148 0.00000 -0.00185 0.00000 0.00648
|
|
121 122 123 124 125
|
|
(A2)--V (B1)--V (B2)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 4.96134 4.97482 4.98308 4.98538 4.98826
|
|
1 1 S 1S 0.00000 0.00000 0.00000 0.01724 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.00737 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.17870 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.27464 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 -1.75497 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 7.10436 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 1.71993 0.00000
|
|
8 8PX 0.00000 -0.00691 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.02871 0.00000 -0.01379
|
|
10 8PZ 0.00000 0.00000 0.00000 -0.01739 0.00000
|
|
11 9PX 0.00000 0.08335 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 -0.30637 0.00000 0.09904
|
|
13 9PZ 0.00000 0.00000 0.00000 0.13815 0.00000
|
|
14 10PX 0.00000 0.49182 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 -2.18959 0.00000 0.62032
|
|
16 10PZ 0.00000 0.00000 0.00000 0.87141 0.00000
|
|
17 11PX 0.00000 -0.82880 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 6.54730 0.00000 -1.36003
|
|
19 11PZ 0.00000 0.00000 0.00000 -2.05791 0.00000
|
|
20 12PX 0.00000 -1.24483 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 8.88349 0.00000 -2.51254
|
|
22 12PZ 0.00000 0.00000 0.00000 -3.19677 0.00000
|
|
23 13PX 0.00000 0.12771 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.23027 0.00000 0.22321
|
|
25 13PZ 0.00000 0.00000 0.00000 -0.17011 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.70457 0.00000
|
|
27 14D+1 0.00000 0.46786 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 -1.44262 0.00000 -0.71748
|
|
29 14D+2 0.00000 0.00000 0.00000 -0.56667 0.00000
|
|
30 14D-2 -0.12055 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.47788 0.00000
|
|
32 15D+1 0.00000 0.68892 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 -2.08906 0.00000 0.02031
|
|
34 15D+2 0.00000 0.00000 0.00000 -0.80942 0.00000
|
|
35 15D-2 -0.60227 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 -0.16027 0.00000
|
|
37 16D+1 0.00000 -0.20074 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.08079 0.00000 0.03608
|
|
39 16D+2 0.00000 0.00000 0.00000 0.08023 0.00000
|
|
40 16D-2 0.18795 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 -0.01335 0.00000
|
|
42 17D+1 0.00000 -0.00026 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.01890 0.00000 -0.00852
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00219 0.00000
|
|
45 17D-2 -0.01742 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 -0.02245 0.00000
|
|
47 18F+1 0.00000 0.08022 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 -0.69434 0.00000 1.32196
|
|
49 18F+2 0.00000 0.00000 0.00000 0.38051 0.00000
|
|
50 18F-2 -0.54821 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 -0.10504 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 -0.50724 0.00000 0.53737
|
|
53 19F 0 0.00000 0.00000 0.00000 0.12874 0.00000
|
|
54 19F+1 0.00000 -0.43278 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 -1.66295 0.00000 0.39522
|
|
56 19F+2 0.00000 0.00000 0.00000 0.32850 0.00000
|
|
57 19F-2 1.73325 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 1.87074 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 -1.52367 0.00000 0.53052
|
|
60 20F 0 0.00000 0.00000 0.00000 0.08375 0.00000
|
|
61 20F+1 0.00000 0.40678 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.88474 0.00000 0.05648
|
|
63 20F+2 0.00000 0.00000 0.00000 0.21254 0.00000
|
|
64 20F-2 -1.32214 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 -1.25642 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.42888 0.00000 -0.17022
|
|
67 21G 0 0.00000 0.00000 0.00000 -0.10505 0.00000
|
|
68 21G+1 0.00000 -0.12561 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.54259 0.00000 -0.25102
|
|
70 21G+2 0.00000 0.00000 0.00000 -0.27733 0.00000
|
|
71 21G-2 -0.15841 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 -0.43748 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.13253 0.00000 -0.12776
|
|
74 21G+4 0.00000 0.00000 0.00000 -0.02912 0.00000
|
|
75 21G-4 0.24606 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 -0.08595 0.00000
|
|
77 22G+1 0.00000 0.06337 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.01779 0.00000 -0.24456
|
|
79 22G+2 0.00000 0.00000 0.00000 -0.02880 0.00000
|
|
80 22G-2 0.21381 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.07444 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.05239 0.00000 0.11467
|
|
83 22G+4 0.00000 0.00000 0.00000 0.02213 0.00000
|
|
84 22G-4 -0.11987 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.71124 0.00000
|
|
86 23H+1 0.00000 -0.50776 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.20420 0.00000 0.24721
|
|
88 23H+2 0.00000 0.00000 0.00000 -0.47216 0.00000
|
|
89 23H-2 -0.29825 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.13822 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 -0.19155 0.00000 -0.48001
|
|
92 23H+4 0.00000 0.00000 0.00000 0.04408 0.00000
|
|
93 23H-4 0.22450 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.08069 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 -0.18331 0.00000 -0.15068
|
|
96 2 O 1S 0.00000 0.00000 -0.03535 -0.01385 0.00304
|
|
97 2S 0.00000 0.00000 0.01519 0.00345 -0.00008
|
|
98 3S 0.00000 0.00000 -0.31826 -0.13806 0.03540
|
|
99 4S 0.00000 0.00000 2.01763 0.86453 -0.24008
|
|
100 5S 0.00000 0.00000 -3.40154 -1.54770 0.55035
|
|
101 6S 0.00000 0.00000 -6.92669 -3.22567 1.04447
|
|
102 7PX -0.03688 0.01535 0.00000 0.00000 0.00000
|
|
103 7PY 0.00000 0.00000 0.03118 0.04095 0.03728
|
|
104 7PZ 0.00000 0.00000 -0.05862 0.01655 0.09017
|
|
105 8PX -0.33790 0.12617 0.00000 0.00000 0.00000
|
|
106 8PY 0.00000 0.00000 0.17160 0.30400 0.35742
|
|
107 8PZ 0.00000 0.00000 -0.48276 0.20708 0.75476
|
|
108 9PX 0.61025 -0.25768 0.00000 0.00000 0.00000
|
|
109 9PY 0.00000 0.00000 -0.55770 -0.70367 -0.69900
|
|
110 9PZ 0.00000 0.00000 1.15397 -0.38546 -1.42735
|
|
111 10PX -0.04810 1.20230 0.00000 0.00000 0.00000
|
|
112 10PY 0.00000 0.00000 4.28355 3.09801 0.49560
|
|
113 10PZ 0.00000 0.00000 -5.14047 -0.27333 2.84821
|
|
114 11PX 0.09099 -0.01419 0.00000 0.00000 0.00000
|
|
115 11PY 0.00000 0.00000 0.84019 0.36859 -0.28912
|
|
116 11PZ 0.00000 0.00000 -0.48039 -0.12154 -0.03488
|
|
117 12D 0 0.00000 0.00000 -0.00032 0.00589 0.00612
|
|
118 12D+1 -0.00024 0.00099 0.00000 0.00000 0.00000
|
|
119 12D-1 0.00000 0.00000 0.01940 0.00786 -0.00978
|
|
120 12D+2 0.00000 0.00000 0.01157 0.00910 0.00493
|
|
121 12D-2 0.00284 -0.00148 0.00000 0.00000 0.00000
|
|
122 13D 0 0.00000 0.00000 -0.00152 -0.01880 -0.04074
|
|
123 13D+1 0.00124 -0.00191 0.00000 0.00000 0.00000
|
|
124 13D-1 0.00000 0.00000 -0.07342 -0.03225 0.04146
|
|
125 13D+2 0.00000 0.00000 -0.04881 -0.03551 -0.00963
|
|
126 13D-2 -0.00916 0.01213 0.00000 0.00000 0.00000
|
|
127 14D 0 0.00000 0.00000 -0.04769 0.11019 0.05049
|
|
128 14D+1 0.04737 0.08794 0.00000 0.00000 0.00000
|
|
129 14D-1 0.00000 0.00000 0.47453 0.20103 -0.19527
|
|
130 14D+2 0.00000 0.00000 0.23140 0.18384 0.08531
|
|
131 14D-2 -0.06611 -0.10276 0.00000 0.00000 0.00000
|
|
132 15D 0 0.00000 0.00000 -0.75932 0.56610 0.85404
|
|
133 15D+1 0.17916 0.37519 0.00000 0.00000 0.00000
|
|
134 15D-1 0.00000 0.00000 2.25753 0.24650 -0.71294
|
|
135 15D+2 0.00000 0.00000 0.81447 0.91398 0.14643
|
|
136 15D-2 -0.25024 -0.71300 0.00000 0.00000 0.00000
|
|
137 16F 0 0.00000 0.00000 0.00094 -0.00139 -0.00145
|
|
138 16F+1 0.00082 -0.00050 0.00000 0.00000 0.00000
|
|
139 16F-1 0.00000 0.00000 -0.01067 -0.00430 0.00492
|
|
140 16F+2 0.00000 0.00000 -0.01051 0.00146 -0.00122
|
|
141 16F-2 0.00536 0.01324 0.00000 0.00000 0.00000
|
|
142 16F+3 0.01697 0.00950 0.00000 0.00000 0.00000
|
|
143 16F-3 0.00000 0.00000 -0.00153 0.00129 -0.00812
|
|
144 17F 0 0.00000 0.00000 -0.01326 -0.00290 0.01114
|
|
145 17F+1 -0.00607 0.00498 0.00000 0.00000 0.00000
|
|
146 17F-1 0.00000 0.00000 0.07428 0.02825 -0.01388
|
|
147 17F+2 0.00000 0.00000 0.05018 -0.01952 0.01374
|
|
148 17F-2 -0.04184 -0.08975 0.00000 0.00000 0.00000
|
|
149 17F+3 -0.11901 -0.06564 0.00000 0.00000 0.00000
|
|
150 17F-3 0.00000 0.00000 0.02111 0.00069 0.05911
|
|
151 18F 0 0.00000 0.00000 0.25328 0.09849 0.05648
|
|
152 18F+1 0.00091 0.04770 0.00000 0.00000 0.00000
|
|
153 18F-1 0.00000 0.00000 0.59837 -0.25997 -0.35613
|
|
154 18F+2 0.00000 0.00000 0.47744 0.16995 -0.16657
|
|
155 18F-2 -0.09177 -0.19695 0.00000 0.00000 0.00000
|
|
156 18F+3 -0.04495 -0.22435 0.00000 0.00000 0.00000
|
|
157 18F-3 0.00000 0.00000 -0.18165 -0.23138 -0.16120
|
|
158 19G 0 0.00000 0.00000 0.00018 -0.00344 0.01460
|
|
159 19G+1 -0.00178 0.00061 0.00000 0.00000 0.00000
|
|
160 19G-1 0.00000 0.00000 -0.00066 0.00802 0.00666
|
|
161 19G+2 0.00000 0.00000 -0.02017 -0.00667 0.00296
|
|
162 19G-2 0.00153 -0.00232 0.00000 0.00000 0.00000
|
|
163 19G+3 0.00187 0.02154 0.00000 0.00000 0.00000
|
|
164 19G-3 0.00000 0.00000 0.01944 -0.01168 0.00656
|
|
165 19G+4 0.00000 0.00000 -0.00606 0.01482 -0.01475
|
|
166 19G-4 -0.01902 -0.00037 0.00000 0.00000 0.00000
|
|
167 20G 0 0.00000 0.00000 0.01625 0.03305 -0.11649
|
|
168 20G+1 0.00801 -0.01400 0.00000 0.00000 0.00000
|
|
169 20G-1 0.00000 0.00000 0.01219 -0.05963 -0.05697
|
|
170 20G+2 0.00000 0.00000 0.18434 0.04962 -0.02516
|
|
171 20G-2 -0.01062 0.00321 0.00000 0.00000 0.00000
|
|
172 20G+3 -0.04152 -0.19393 0.00000 0.00000 0.00000
|
|
173 20G-3 0.00000 0.00000 -0.16594 0.08623 -0.04601
|
|
174 20G+4 0.00000 0.00000 0.04902 -0.11574 0.12416
|
|
175 20G-4 0.17736 0.02435 0.00000 0.00000 0.00000
|
|
176 21H 0 0.00000 0.00000 0.00229 -0.00548 -0.00614
|
|
177 21H+1 -0.00026 0.00138 0.00000 0.00000 0.00000
|
|
178 21H-1 0.00000 0.00000 -0.00531 -0.00179 0.00413
|
|
179 21H+2 0.00000 0.00000 0.00233 -0.00335 -0.00671
|
|
180 21H-2 0.00045 0.00008 0.00000 0.00000 0.00000
|
|
181 21H+3 0.00184 -0.00257 0.00000 0.00000 0.00000
|
|
182 21H-3 0.00000 0.00000 -0.00864 -0.00004 0.00459
|
|
183 21H+4 0.00000 0.00000 -0.00641 -0.00039 -0.00031
|
|
184 21H-4 0.00015 0.00591 0.00000 0.00000 0.00000
|
|
185 21H+5 0.00269 0.00001 0.00000 0.00000 0.00000
|
|
186 21H-5 0.00000 0.00000 0.00199 0.00607 0.00046
|
|
187 3 O 1S 0.00000 0.00000 0.03535 -0.01385 -0.00304
|
|
188 2S 0.00000 0.00000 -0.01519 0.00345 0.00008
|
|
189 3S 0.00000 0.00000 0.31826 -0.13806 -0.03540
|
|
190 4S 0.00000 0.00000 -2.01763 0.86453 0.24008
|
|
191 5S 0.00000 0.00000 3.40154 -1.54770 -0.55035
|
|
192 6S 0.00000 0.00000 6.92669 -3.22567 -1.04447
|
|
193 7PX 0.03688 0.01535 0.00000 0.00000 0.00000
|
|
194 7PY 0.00000 0.00000 0.03118 -0.04095 0.03728
|
|
195 7PZ 0.00000 0.00000 0.05862 0.01655 -0.09017
|
|
196 8PX 0.33790 0.12617 0.00000 0.00000 0.00000
|
|
197 8PY 0.00000 0.00000 0.17160 -0.30400 0.35742
|
|
198 8PZ 0.00000 0.00000 0.48276 0.20708 -0.75476
|
|
199 9PX -0.61025 -0.25768 0.00000 0.00000 0.00000
|
|
200 9PY 0.00000 0.00000 -0.55770 0.70367 -0.69900
|
|
201 9PZ 0.00000 0.00000 -1.15397 -0.38546 1.42735
|
|
202 10PX 0.04810 1.20230 0.00000 0.00000 0.00000
|
|
203 10PY 0.00000 0.00000 4.28355 -3.09801 0.49560
|
|
204 10PZ 0.00000 0.00000 5.14047 -0.27333 -2.84821
|
|
205 11PX -0.09099 -0.01419 0.00000 0.00000 0.00000
|
|
206 11PY 0.00000 0.00000 0.84019 -0.36859 -0.28912
|
|
207 11PZ 0.00000 0.00000 0.48039 -0.12154 0.03488
|
|
208 12D 0 0.00000 0.00000 0.00032 0.00589 -0.00612
|
|
209 12D+1 0.00024 0.00099 0.00000 0.00000 0.00000
|
|
210 12D-1 0.00000 0.00000 0.01940 -0.00786 -0.00978
|
|
211 12D+2 0.00000 0.00000 -0.01157 0.00910 -0.00493
|
|
212 12D-2 0.00284 0.00148 0.00000 0.00000 0.00000
|
|
213 13D 0 0.00000 0.00000 0.00152 -0.01880 0.04074
|
|
214 13D+1 -0.00124 -0.00191 0.00000 0.00000 0.00000
|
|
215 13D-1 0.00000 0.00000 -0.07342 0.03225 0.04146
|
|
216 13D+2 0.00000 0.00000 0.04881 -0.03551 0.00963
|
|
217 13D-2 -0.00916 -0.01213 0.00000 0.00000 0.00000
|
|
218 14D 0 0.00000 0.00000 0.04769 0.11019 -0.05049
|
|
219 14D+1 -0.04737 0.08794 0.00000 0.00000 0.00000
|
|
220 14D-1 0.00000 0.00000 0.47453 -0.20103 -0.19527
|
|
221 14D+2 0.00000 0.00000 -0.23140 0.18384 -0.08531
|
|
222 14D-2 -0.06611 0.10276 0.00000 0.00000 0.00000
|
|
223 15D 0 0.00000 0.00000 0.75932 0.56610 -0.85404
|
|
224 15D+1 -0.17916 0.37519 0.00000 0.00000 0.00000
|
|
225 15D-1 0.00000 0.00000 2.25753 -0.24650 -0.71294
|
|
226 15D+2 0.00000 0.00000 -0.81447 0.91398 -0.14643
|
|
227 15D-2 -0.25024 0.71300 0.00000 0.00000 0.00000
|
|
228 16F 0 0.00000 0.00000 -0.00094 -0.00139 0.00145
|
|
229 16F+1 -0.00082 -0.00050 0.00000 0.00000 0.00000
|
|
230 16F-1 0.00000 0.00000 -0.01067 0.00430 0.00492
|
|
231 16F+2 0.00000 0.00000 0.01051 0.00146 0.00122
|
|
232 16F-2 0.00536 -0.01324 0.00000 0.00000 0.00000
|
|
233 16F+3 -0.01697 0.00950 0.00000 0.00000 0.00000
|
|
234 16F-3 0.00000 0.00000 -0.00153 -0.00129 -0.00812
|
|
235 17F 0 0.00000 0.00000 0.01326 -0.00290 -0.01114
|
|
236 17F+1 0.00607 0.00498 0.00000 0.00000 0.00000
|
|
237 17F-1 0.00000 0.00000 0.07428 -0.02825 -0.01388
|
|
238 17F+2 0.00000 0.00000 -0.05018 -0.01952 -0.01374
|
|
239 17F-2 -0.04184 0.08975 0.00000 0.00000 0.00000
|
|
240 17F+3 0.11901 -0.06564 0.00000 0.00000 0.00000
|
|
241 17F-3 0.00000 0.00000 0.02111 -0.00069 0.05911
|
|
242 18F 0 0.00000 0.00000 -0.25328 0.09849 -0.05648
|
|
243 18F+1 -0.00091 0.04770 0.00000 0.00000 0.00000
|
|
244 18F-1 0.00000 0.00000 0.59837 0.25997 -0.35613
|
|
245 18F+2 0.00000 0.00000 -0.47744 0.16995 0.16657
|
|
246 18F-2 -0.09177 0.19695 0.00000 0.00000 0.00000
|
|
247 18F+3 0.04495 -0.22435 0.00000 0.00000 0.00000
|
|
248 18F-3 0.00000 0.00000 -0.18165 0.23138 -0.16120
|
|
249 19G 0 0.00000 0.00000 -0.00018 -0.00344 -0.01460
|
|
250 19G+1 0.00178 0.00061 0.00000 0.00000 0.00000
|
|
251 19G-1 0.00000 0.00000 -0.00066 -0.00802 0.00666
|
|
252 19G+2 0.00000 0.00000 0.02017 -0.00667 -0.00296
|
|
253 19G-2 0.00153 0.00232 0.00000 0.00000 0.00000
|
|
254 19G+3 -0.00187 0.02154 0.00000 0.00000 0.00000
|
|
255 19G-3 0.00000 0.00000 0.01944 0.01168 0.00656
|
|
256 19G+4 0.00000 0.00000 0.00606 0.01482 0.01475
|
|
257 19G-4 -0.01902 0.00037 0.00000 0.00000 0.00000
|
|
258 20G 0 0.00000 0.00000 -0.01625 0.03305 0.11649
|
|
259 20G+1 -0.00801 -0.01400 0.00000 0.00000 0.00000
|
|
260 20G-1 0.00000 0.00000 0.01219 0.05963 -0.05697
|
|
261 20G+2 0.00000 0.00000 -0.18434 0.04962 0.02516
|
|
262 20G-2 -0.01062 -0.00321 0.00000 0.00000 0.00000
|
|
263 20G+3 0.04152 -0.19393 0.00000 0.00000 0.00000
|
|
264 20G-3 0.00000 0.00000 -0.16594 -0.08623 -0.04601
|
|
265 20G+4 0.00000 0.00000 -0.04902 -0.11574 -0.12416
|
|
266 20G-4 0.17736 -0.02435 0.00000 0.00000 0.00000
|
|
267 21H 0 0.00000 0.00000 -0.00229 -0.00548 0.00614
|
|
268 21H+1 0.00026 0.00138 0.00000 0.00000 0.00000
|
|
269 21H-1 0.00000 0.00000 -0.00531 0.00179 0.00413
|
|
270 21H+2 0.00000 0.00000 -0.00233 -0.00335 0.00671
|
|
271 21H-2 0.00045 -0.00008 0.00000 0.00000 0.00000
|
|
272 21H+3 -0.00184 -0.00257 0.00000 0.00000 0.00000
|
|
273 21H-3 0.00000 0.00000 -0.00864 0.00004 0.00459
|
|
274 21H+4 0.00000 0.00000 0.00641 -0.00039 0.00031
|
|
275 21H-4 0.00015 -0.00591 0.00000 0.00000 0.00000
|
|
276 21H+5 -0.00269 0.00001 0.00000 0.00000 0.00000
|
|
277 21H-5 0.00000 0.00000 0.00199 -0.00607 0.00046
|
|
126 127 128 129 130
|
|
(B1)--V (A1)--V (B1)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 5.00329 5.04069 5.04856 5.09152 5.10828
|
|
1 1 S 1S 0.00000 0.01813 0.00000 0.01782 0.00000
|
|
2 2S 0.00000 -0.00326 0.00000 -0.00359 0.00000
|
|
3 3S 0.00000 0.20183 0.00000 0.21246 0.00000
|
|
4 4S 0.00000 0.34592 0.00000 0.55927 0.00000
|
|
5 5S 0.00000 -1.00533 0.00000 -2.23641 0.00000
|
|
6 6S 0.00000 3.63813 0.00000 5.46344 0.00000
|
|
7 7S 0.00000 1.18871 0.00000 0.71351 0.00000
|
|
8 8PX -0.00435 0.00000 0.00155 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 -0.00321
|
|
10 8PZ 0.00000 -0.00491 0.00000 -0.01864 0.00000
|
|
11 9PX 0.04882 0.00000 -0.00229 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.07657
|
|
13 9PZ 0.00000 0.03183 0.00000 0.15853 0.00000
|
|
14 10PX 0.28093 0.00000 -0.00752 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.89091
|
|
16 10PZ 0.00000 0.21840 0.00000 0.97631 0.00000
|
|
17 11PX -0.48015 0.00000 -0.01936 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 -5.02793
|
|
19 11PZ 0.00000 -0.67674 0.00000 -1.80693 0.00000
|
|
20 12PX -0.36823 0.00000 0.21230 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 -4.12485
|
|
22 12PZ 0.00000 -1.28102 0.00000 -3.59061 0.00000
|
|
23 13PX 0.04647 0.00000 0.00189 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 -0.59086
|
|
25 13PZ 0.00000 -0.21429 0.00000 0.04799 0.00000
|
|
26 14D 0 0.00000 0.03631 0.00000 1.80994 0.00000
|
|
27 14D+1 0.12967 0.00000 -0.00530 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.85792
|
|
29 14D+2 0.00000 -0.61725 0.00000 0.34394 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 -0.23146 0.00000 0.96780 0.00000
|
|
32 15D+1 0.33872 0.00000 -0.08288 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 1.80336
|
|
34 15D+2 0.00000 -0.51397 0.00000 -0.55258 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.04406 0.00000 -0.23613 0.00000
|
|
37 16D+1 -0.10370 0.00000 0.02786 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.10155
|
|
39 16D+2 0.00000 0.03790 0.00000 0.18301 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 -0.01148 0.00000 -0.02910 0.00000
|
|
42 17D+1 0.00304 0.00000 -0.00151 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.01540
|
|
44 17D+2 0.00000 -0.00557 0.00000 0.00826 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 -0.40602 0.00000 -0.70278 0.00000
|
|
47 18F+1 0.06011 0.00000 -0.72972 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.21217
|
|
49 18F+2 0.00000 0.66392 0.00000 -0.01271 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 -0.30677 0.00000 -0.36644 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.70276
|
|
53 19F 0 0.00000 1.40741 0.00000 0.36699 0.00000
|
|
54 19F+1 -0.22499 0.00000 1.67884 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 -0.02906
|
|
56 19F+2 0.00000 -0.98589 0.00000 0.95766 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 1.20142 0.00000 0.42307 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 -1.29818
|
|
60 20F 0 0.00000 -1.18606 0.00000 -0.13664 0.00000
|
|
61 20F+1 0.19047 0.00000 -1.57953 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 -0.16795
|
|
63 20F+2 0.00000 1.14581 0.00000 -0.31521 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 -0.83449 0.00000 -0.33259 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 1.37822
|
|
67 21G 0 0.00000 -0.07148 0.00000 -0.08253 0.00000
|
|
68 21G+1 0.00328 0.00000 -0.01833 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.11978
|
|
70 21G+2 0.00000 -0.01591 0.00000 -0.21239 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 -0.23754 0.00000 0.04155 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.25096
|
|
74 21G+4 0.00000 -0.06705 0.00000 0.17975 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.05046 0.00000 0.05684 0.00000
|
|
77 22G+1 -0.07835 0.00000 0.08505 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 -0.00477
|
|
79 22G+2 0.00000 -0.06701 0.00000 -0.23395 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.09805 0.00000 -0.00159 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 -0.12396
|
|
83 22G+4 0.00000 0.09413 0.00000 -0.10248 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 -0.05182 0.00000 -0.03766 0.00000
|
|
86 23H+1 0.70104 0.00000 -0.05949 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 -0.06639
|
|
88 23H+2 0.00000 0.10326 0.00000 0.40022 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 -0.21234 0.00000 0.19636 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 -0.03006
|
|
92 23H+4 0.00000 -0.14454 0.00000 -0.01659 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.25975 0.00000 0.20997 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 -0.31178
|
|
96 2 O 1S 0.00000 -0.00598 0.00000 -0.00673 0.03368
|
|
97 2S 0.00000 -0.00274 0.00000 0.00731 -0.01339
|
|
98 3S 0.00000 -0.08041 0.00000 -0.04855 0.30216
|
|
99 4S 0.00000 0.45747 0.00000 0.44977 -1.70207
|
|
100 5S 0.00000 -0.80406 0.00000 -0.95719 1.45721
|
|
101 6S 0.00000 -1.87773 0.00000 -1.92499 5.46966
|
|
102 7PX -0.01477 0.00000 -0.00765 0.00000 0.00000
|
|
103 7PY 0.00000 0.01716 0.00000 0.05082 -0.05289
|
|
104 7PZ 0.00000 -0.01355 0.00000 0.09473 0.02911
|
|
105 8PX -0.12481 0.00000 -0.06686 0.00000 0.00000
|
|
106 8PY 0.00000 0.09266 0.00000 0.41840 -0.48640
|
|
107 8PZ 0.00000 -0.07713 0.00000 0.90596 0.27371
|
|
108 9PX 0.20936 0.00000 0.13118 0.00000 0.00000
|
|
109 9PY 0.00000 -0.25797 0.00000 -0.80770 1.56112
|
|
110 9PZ 0.00000 0.17518 0.00000 -1.85512 -0.92415
|
|
111 10PX 0.25110 0.00000 -0.22697 0.00000 0.00000
|
|
112 10PY 0.00000 1.33313 0.00000 2.82256 -4.56611
|
|
113 10PZ 0.00000 -0.75662 0.00000 1.76186 2.82365
|
|
114 11PX 0.02154 0.00000 -0.00233 0.00000 0.00000
|
|
115 11PY 0.00000 0.20011 0.00000 0.29324 -0.46415
|
|
116 11PZ 0.00000 -0.02481 0.00000 -0.13458 0.43723
|
|
117 12D 0 0.00000 0.00232 0.00000 0.00689 -0.00135
|
|
118 12D+1 -0.00051 0.00000 -0.00083 0.00000 0.00000
|
|
119 12D-1 0.00000 0.00705 0.00000 -0.00043 -0.01898
|
|
120 12D+2 0.00000 0.00628 0.00000 0.00516 -0.01611
|
|
121 12D-2 0.00113 0.00000 0.00086 0.00000 0.00000
|
|
122 13D 0 0.00000 -0.00114 0.00000 -0.03571 -0.00323
|
|
123 13D+1 0.00754 0.00000 0.01300 0.00000 0.00000
|
|
124 13D-1 0.00000 -0.02811 0.00000 0.00807 0.05826
|
|
125 13D+2 0.00000 -0.02821 0.00000 -0.02816 0.05462
|
|
126 13D-2 -0.00589 0.00000 0.00122 0.00000 0.00000
|
|
127 14D 0 0.00000 0.04820 0.00000 0.07883 -0.06135
|
|
128 14D+1 0.04616 0.00000 0.04272 0.00000 0.00000
|
|
129 14D-1 0.00000 0.16285 0.00000 0.18501 -0.24266
|
|
130 14D+2 0.00000 0.08509 0.00000 0.11280 -0.19379
|
|
131 14D-2 -0.04306 0.00000 0.03331 0.00000 0.00000
|
|
132 15D 0 0.00000 0.02946 0.00000 0.81660 -0.16257
|
|
133 15D+1 0.12923 0.00000 -0.15627 0.00000 0.00000
|
|
134 15D-1 0.00000 0.30614 0.00000 -0.56331 -1.54712
|
|
135 15D+2 0.00000 0.29520 0.00000 1.10570 -1.38093
|
|
136 15D-2 -0.30439 0.00000 -0.01169 0.00000 0.00000
|
|
137 16F 0 0.00000 -0.00189 0.00000 -0.00343 0.00183
|
|
138 16F+1 -0.00425 0.00000 -0.00714 0.00000 0.00000
|
|
139 16F-1 0.00000 -0.00642 0.00000 -0.00104 -0.00571
|
|
140 16F+2 0.00000 0.00111 0.00000 -0.00603 -0.00848
|
|
141 16F-2 0.00434 0.00000 0.00369 0.00000 0.00000
|
|
142 16F+3 0.00840 0.00000 -0.00166 0.00000 0.00000
|
|
143 16F-3 0.00000 -0.00648 0.00000 -0.00081 0.00572
|
|
144 17F 0 0.00000 0.00544 0.00000 0.01463 -0.00043
|
|
145 17F+1 0.02590 0.00000 0.04767 0.00000 0.00000
|
|
146 17F-1 0.00000 0.04030 0.00000 0.02176 0.05092
|
|
147 17F+2 0.00000 -0.01995 0.00000 0.03998 0.08155
|
|
148 17F-2 -0.03748 0.00000 -0.02736 0.00000 0.00000
|
|
149 17F+3 -0.05941 0.00000 0.00983 0.00000 0.00000
|
|
150 17F-3 0.00000 0.05033 0.00000 0.00803 -0.05619
|
|
151 18F 0 0.00000 0.11795 0.00000 -0.10498 -0.32248
|
|
152 18F+1 -0.06175 0.00000 -0.03156 0.00000 0.00000
|
|
153 18F-1 0.00000 0.01147 0.00000 -0.43630 -0.09556
|
|
154 18F+2 0.00000 0.12162 0.00000 -0.13921 -0.61792
|
|
155 18F-2 -0.14581 0.00000 -0.00061 0.00000 0.00000
|
|
156 18F+3 -0.04726 0.00000 0.02532 0.00000 0.00000
|
|
157 18F-3 0.00000 -0.05974 0.00000 -0.34939 0.42798
|
|
158 19G 0 0.00000 -0.00591 0.00000 0.00298 0.01004
|
|
159 19G+1 -0.00727 0.00000 -0.00925 0.00000 0.00000
|
|
160 19G-1 0.00000 0.00155 0.00000 0.00718 -0.00750
|
|
161 19G+2 0.00000 -0.00483 0.00000 0.00497 -0.00472
|
|
162 19G-2 0.01023 0.00000 0.00729 0.00000 0.00000
|
|
163 19G+3 -0.00466 0.00000 0.00159 0.00000 0.00000
|
|
164 19G-3 0.00000 -0.00212 0.00000 0.00825 -0.00415
|
|
165 19G+4 0.00000 -0.00520 0.00000 -0.00240 -0.00098
|
|
166 19G-4 -0.01762 0.00000 0.00067 0.00000 0.00000
|
|
167 20G 0 0.00000 0.05401 0.00000 -0.01615 -0.07379
|
|
168 20G+1 0.05828 0.00000 0.07548 0.00000 0.00000
|
|
169 20G-1 0.00000 -0.00949 0.00000 -0.06661 0.06615
|
|
170 20G+2 0.00000 0.04693 0.00000 -0.03036 0.04793
|
|
171 20G-2 -0.08566 0.00000 -0.07121 0.00000 0.00000
|
|
172 20G+3 0.01814 0.00000 -0.01721 0.00000 0.00000
|
|
173 20G-3 0.00000 0.02053 0.00000 -0.07526 0.01456
|
|
174 20G+4 0.00000 0.05238 0.00000 0.01623 -0.00314
|
|
175 20G-4 0.15111 0.00000 -0.00910 0.00000 0.00000
|
|
176 21H 0 0.00000 -0.00155 0.00000 -0.00568 -0.00060
|
|
177 21H+1 -0.00122 0.00000 -0.00053 0.00000 0.00000
|
|
178 21H-1 0.00000 -0.00531 0.00000 0.00689 0.00866
|
|
179 21H+2 0.00000 -0.00187 0.00000 -0.00739 0.00347
|
|
180 21H-2 -0.00167 0.00000 -0.00251 0.00000 0.00000
|
|
181 21H+3 -0.00168 0.00000 -0.00415 0.00000 0.00000
|
|
182 21H-3 0.00000 -0.00311 0.00000 0.00688 0.00528
|
|
183 21H+4 0.00000 -0.00036 0.00000 -0.00281 0.00677
|
|
184 21H-4 -0.00133 0.00000 0.00010 0.00000 0.00000
|
|
185 21H+5 0.00289 0.00000 -0.00414 0.00000 0.00000
|
|
186 21H-5 0.00000 -0.00344 0.00000 0.00278 -0.00204
|
|
187 3 O 1S 0.00000 -0.00598 0.00000 -0.00673 -0.03368
|
|
188 2S 0.00000 -0.00274 0.00000 0.00731 0.01339
|
|
189 3S 0.00000 -0.08041 0.00000 -0.04855 -0.30216
|
|
190 4S 0.00000 0.45747 0.00000 0.44977 1.70207
|
|
191 5S 0.00000 -0.80406 0.00000 -0.95719 -1.45721
|
|
192 6S 0.00000 -1.87773 0.00000 -1.92499 -5.46966
|
|
193 7PX -0.01477 0.00000 -0.00765 0.00000 0.00000
|
|
194 7PY 0.00000 -0.01716 0.00000 -0.05082 -0.05289
|
|
195 7PZ 0.00000 -0.01355 0.00000 0.09473 -0.02911
|
|
196 8PX -0.12481 0.00000 -0.06686 0.00000 0.00000
|
|
197 8PY 0.00000 -0.09266 0.00000 -0.41840 -0.48640
|
|
198 8PZ 0.00000 -0.07713 0.00000 0.90596 -0.27371
|
|
199 9PX 0.20936 0.00000 0.13118 0.00000 0.00000
|
|
200 9PY 0.00000 0.25797 0.00000 0.80770 1.56112
|
|
201 9PZ 0.00000 0.17518 0.00000 -1.85512 0.92415
|
|
202 10PX 0.25110 0.00000 -0.22697 0.00000 0.00000
|
|
203 10PY 0.00000 -1.33313 0.00000 -2.82256 -4.56611
|
|
204 10PZ 0.00000 -0.75662 0.00000 1.76186 -2.82365
|
|
205 11PX 0.02154 0.00000 -0.00233 0.00000 0.00000
|
|
206 11PY 0.00000 -0.20011 0.00000 -0.29324 -0.46415
|
|
207 11PZ 0.00000 -0.02481 0.00000 -0.13458 -0.43723
|
|
208 12D 0 0.00000 0.00232 0.00000 0.00689 0.00135
|
|
209 12D+1 -0.00051 0.00000 -0.00083 0.00000 0.00000
|
|
210 12D-1 0.00000 -0.00705 0.00000 0.00043 -0.01898
|
|
211 12D+2 0.00000 0.00628 0.00000 0.00516 0.01611
|
|
212 12D-2 -0.00113 0.00000 -0.00086 0.00000 0.00000
|
|
213 13D 0 0.00000 -0.00114 0.00000 -0.03571 0.00323
|
|
214 13D+1 0.00754 0.00000 0.01300 0.00000 0.00000
|
|
215 13D-1 0.00000 0.02811 0.00000 -0.00807 0.05826
|
|
216 13D+2 0.00000 -0.02821 0.00000 -0.02816 -0.05462
|
|
217 13D-2 0.00589 0.00000 -0.00122 0.00000 0.00000
|
|
218 14D 0 0.00000 0.04820 0.00000 0.07883 0.06135
|
|
219 14D+1 0.04616 0.00000 0.04272 0.00000 0.00000
|
|
220 14D-1 0.00000 -0.16285 0.00000 -0.18501 -0.24266
|
|
221 14D+2 0.00000 0.08509 0.00000 0.11280 0.19379
|
|
222 14D-2 0.04306 0.00000 -0.03331 0.00000 0.00000
|
|
223 15D 0 0.00000 0.02946 0.00000 0.81660 0.16257
|
|
224 15D+1 0.12923 0.00000 -0.15627 0.00000 0.00000
|
|
225 15D-1 0.00000 -0.30614 0.00000 0.56331 -1.54712
|
|
226 15D+2 0.00000 0.29520 0.00000 1.10570 1.38093
|
|
227 15D-2 0.30439 0.00000 0.01169 0.00000 0.00000
|
|
228 16F 0 0.00000 -0.00189 0.00000 -0.00343 -0.00183
|
|
229 16F+1 -0.00425 0.00000 -0.00714 0.00000 0.00000
|
|
230 16F-1 0.00000 0.00642 0.00000 0.00104 -0.00571
|
|
231 16F+2 0.00000 0.00111 0.00000 -0.00603 0.00848
|
|
232 16F-2 -0.00434 0.00000 -0.00369 0.00000 0.00000
|
|
233 16F+3 0.00840 0.00000 -0.00166 0.00000 0.00000
|
|
234 16F-3 0.00000 0.00648 0.00000 0.00081 0.00572
|
|
235 17F 0 0.00000 0.00544 0.00000 0.01463 0.00043
|
|
236 17F+1 0.02590 0.00000 0.04767 0.00000 0.00000
|
|
237 17F-1 0.00000 -0.04030 0.00000 -0.02176 0.05092
|
|
238 17F+2 0.00000 -0.01995 0.00000 0.03998 -0.08155
|
|
239 17F-2 0.03748 0.00000 0.02736 0.00000 0.00000
|
|
240 17F+3 -0.05941 0.00000 0.00983 0.00000 0.00000
|
|
241 17F-3 0.00000 -0.05033 0.00000 -0.00803 -0.05619
|
|
242 18F 0 0.00000 0.11795 0.00000 -0.10498 0.32248
|
|
243 18F+1 -0.06175 0.00000 -0.03156 0.00000 0.00000
|
|
244 18F-1 0.00000 -0.01147 0.00000 0.43630 -0.09556
|
|
245 18F+2 0.00000 0.12162 0.00000 -0.13921 0.61792
|
|
246 18F-2 0.14581 0.00000 0.00061 0.00000 0.00000
|
|
247 18F+3 -0.04726 0.00000 0.02532 0.00000 0.00000
|
|
248 18F-3 0.00000 0.05974 0.00000 0.34939 0.42798
|
|
249 19G 0 0.00000 -0.00591 0.00000 0.00298 -0.01004
|
|
250 19G+1 -0.00727 0.00000 -0.00925 0.00000 0.00000
|
|
251 19G-1 0.00000 -0.00155 0.00000 -0.00718 -0.00750
|
|
252 19G+2 0.00000 -0.00483 0.00000 0.00497 0.00472
|
|
253 19G-2 -0.01023 0.00000 -0.00729 0.00000 0.00000
|
|
254 19G+3 -0.00466 0.00000 0.00159 0.00000 0.00000
|
|
255 19G-3 0.00000 0.00212 0.00000 -0.00825 -0.00415
|
|
256 19G+4 0.00000 -0.00520 0.00000 -0.00240 0.00098
|
|
257 19G-4 0.01762 0.00000 -0.00067 0.00000 0.00000
|
|
258 20G 0 0.00000 0.05401 0.00000 -0.01615 0.07379
|
|
259 20G+1 0.05828 0.00000 0.07548 0.00000 0.00000
|
|
260 20G-1 0.00000 0.00949 0.00000 0.06661 0.06615
|
|
261 20G+2 0.00000 0.04693 0.00000 -0.03036 -0.04793
|
|
262 20G-2 0.08566 0.00000 0.07121 0.00000 0.00000
|
|
263 20G+3 0.01814 0.00000 -0.01721 0.00000 0.00000
|
|
264 20G-3 0.00000 -0.02053 0.00000 0.07526 0.01456
|
|
265 20G+4 0.00000 0.05238 0.00000 0.01623 0.00314
|
|
266 20G-4 -0.15111 0.00000 0.00910 0.00000 0.00000
|
|
267 21H 0 0.00000 -0.00155 0.00000 -0.00568 0.00060
|
|
268 21H+1 -0.00122 0.00000 -0.00053 0.00000 0.00000
|
|
269 21H-1 0.00000 0.00531 0.00000 -0.00689 0.00866
|
|
270 21H+2 0.00000 -0.00187 0.00000 -0.00739 -0.00347
|
|
271 21H-2 0.00167 0.00000 0.00251 0.00000 0.00000
|
|
272 21H+3 -0.00168 0.00000 -0.00415 0.00000 0.00000
|
|
273 21H-3 0.00000 0.00311 0.00000 -0.00688 0.00528
|
|
274 21H+4 0.00000 -0.00036 0.00000 -0.00281 -0.00677
|
|
275 21H-4 0.00133 0.00000 -0.00010 0.00000 0.00000
|
|
276 21H+5 0.00289 0.00000 -0.00414 0.00000 0.00000
|
|
277 21H-5 0.00000 0.00344 0.00000 -0.00278 -0.00204
|
|
131 132 133 134 135
|
|
(A2)--V (A1)--V (B2)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 5.20108 5.25185 5.49428 5.52682 5.58975
|
|
1 1 S 1S 0.00000 -0.04884 0.00000 0.00000 -0.07216
|
|
2 2S 0.00000 -0.00020 0.00000 0.00000 0.00076
|
|
3 3S 0.00000 -0.56819 0.00000 0.00000 -0.91777
|
|
4 4S 0.00000 -0.90563 0.00000 0.00000 -2.14205
|
|
5 5S 0.00000 0.18872 0.00000 0.00000 2.98433
|
|
6 6S 0.00000 -1.88879 0.00000 0.00000 -2.17915
|
|
7 7S 0.00000 -1.42349 0.00000 0.00000 -0.79636
|
|
8 8PX 0.00000 0.00000 0.00000 0.00358 0.00000
|
|
9 8PY 0.00000 0.00000 0.00621 0.00000 0.00000
|
|
10 8PZ 0.00000 -0.01355 0.00000 0.00000 -0.00975
|
|
11 9PX 0.00000 0.00000 0.00000 -0.03908 0.00000
|
|
12 9PY 0.00000 0.00000 -0.05818 0.00000 0.00000
|
|
13 9PZ 0.00000 0.08559 0.00000 0.00000 0.04518
|
|
14 10PX 0.00000 0.00000 0.00000 -0.24304 0.00000
|
|
15 10PY 0.00000 0.00000 -0.34148 0.00000 0.00000
|
|
16 10PZ 0.00000 0.41312 0.00000 0.00000 0.27347
|
|
17 11PX 0.00000 0.00000 0.00000 0.33613 0.00000
|
|
18 11PY 0.00000 0.00000 0.12795 0.00000 0.00000
|
|
19 11PZ 0.00000 -0.00243 0.00000 0.00000 -0.55893
|
|
20 12PX 0.00000 0.00000 0.00000 1.22694 0.00000
|
|
21 12PY 0.00000 0.00000 1.83517 0.00000 0.00000
|
|
22 12PZ 0.00000 0.38964 0.00000 0.00000 -0.04781
|
|
23 13PX 0.00000 0.00000 0.00000 -0.02193 0.00000
|
|
24 13PY 0.00000 0.00000 -0.14571 0.00000 0.00000
|
|
25 13PZ 0.00000 0.32854 0.00000 0.00000 0.08000
|
|
26 14D 0 0.00000 0.21365 0.00000 0.00000 0.91669
|
|
27 14D+1 0.00000 0.00000 0.00000 -0.35051 0.00000
|
|
28 14D-1 0.00000 0.00000 0.54059 0.00000 0.00000
|
|
29 14D+2 0.00000 0.64148 0.00000 0.00000 1.33281
|
|
30 14D-2 -0.16717 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.20685 0.00000 0.00000 0.58537
|
|
32 15D+1 0.00000 0.00000 0.00000 -0.29384 0.00000
|
|
33 15D-1 0.00000 0.00000 -0.29816 0.00000 0.00000
|
|
34 15D+2 0.00000 -0.02126 0.00000 0.00000 0.52978
|
|
35 15D-2 -0.38464 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 -0.04947 0.00000 0.00000 -0.18222
|
|
37 16D+1 0.00000 0.00000 0.00000 0.07696 0.00000
|
|
38 16D-1 0.00000 0.00000 0.14035 0.00000 0.00000
|
|
39 16D+2 0.00000 0.15758 0.00000 0.00000 -0.19789
|
|
40 16D-2 0.09766 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 -0.01409 0.00000 0.00000 -0.00019
|
|
42 17D+1 0.00000 0.00000 0.00000 -0.02222 0.00000
|
|
43 17D-1 0.00000 0.00000 -0.00017 0.00000 0.00000
|
|
44 17D+2 0.00000 -0.01269 0.00000 0.00000 0.03526
|
|
45 17D-2 -0.02559 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 -0.39377 0.00000 0.00000 -0.38631
|
|
47 18F+1 0.00000 0.00000 0.00000 0.05240 0.00000
|
|
48 18F-1 0.00000 0.00000 -1.23589 0.00000 0.00000
|
|
49 18F+2 0.00000 -0.33837 0.00000 0.00000 -0.52939
|
|
50 18F-2 -0.13511 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 -0.62497 0.00000
|
|
52 18F-3 0.00000 0.00000 -0.55077 0.00000 0.00000
|
|
53 19F 0 0.00000 1.49958 0.00000 0.00000 0.38098
|
|
54 19F+1 0.00000 0.00000 0.00000 -0.67564 0.00000
|
|
55 19F-1 0.00000 0.00000 0.39640 0.00000 0.00000
|
|
56 19F+2 0.00000 1.30110 0.00000 0.00000 0.76697
|
|
57 19F-2 0.99621 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 -0.71591 0.00000
|
|
59 19F-3 0.00000 0.00000 -0.84294 0.00000 0.00000
|
|
60 20F 0 0.00000 -1.17900 0.00000 0.00000 -0.28292
|
|
61 20F+1 0.00000 0.00000 0.00000 0.59776 0.00000
|
|
62 20F-1 0.00000 0.00000 -0.40359 0.00000 0.00000
|
|
63 20F+2 0.00000 -0.84965 0.00000 0.00000 -0.59778
|
|
64 20F-2 -0.69180 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.33547 0.00000
|
|
66 20F-3 0.00000 0.00000 0.56517 0.00000 0.00000
|
|
67 21G 0 0.00000 -0.36524 0.00000 0.00000 -0.77199
|
|
68 21G+1 0.00000 0.00000 0.00000 0.04938 0.00000
|
|
69 21G-1 0.00000 0.00000 0.45216 0.00000 0.00000
|
|
70 21G+2 0.00000 -0.42872 0.00000 0.00000 -0.56364
|
|
71 21G-2 -0.05960 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.50190 0.00000
|
|
73 21G-3 0.00000 0.00000 0.19587 0.00000 0.00000
|
|
74 21G+4 0.00000 0.04009 0.00000 0.00000 -0.72070
|
|
75 21G-4 0.09974 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00450 0.00000 0.00000 0.60173
|
|
77 22G+1 0.00000 0.00000 0.00000 0.32516 0.00000
|
|
78 22G-1 0.00000 0.00000 -0.41308 0.00000 0.00000
|
|
79 22G+2 0.00000 0.16757 0.00000 0.00000 -0.06685
|
|
80 22G-2 -0.37122 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 -0.29857 0.00000
|
|
82 22G-3 0.00000 0.00000 0.21098 0.00000 0.00000
|
|
83 22G+4 0.00000 -0.28795 0.00000 0.00000 0.52761
|
|
84 22G-4 -0.23477 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.02926 0.00000 0.00000 0.26946
|
|
86 23H+1 0.00000 0.00000 0.00000 0.03241 0.00000
|
|
87 23H-1 0.00000 0.00000 0.37476 0.00000 0.00000
|
|
88 23H+2 0.00000 -0.19558 0.00000 0.00000 0.21573
|
|
89 23H-2 0.60246 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.51361 0.00000
|
|
91 23H-3 0.00000 0.00000 0.03141 0.00000 0.00000
|
|
92 23H+4 0.00000 0.21524 0.00000 0.00000 -0.14908
|
|
93 23H-4 -0.03983 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.52670 0.00000
|
|
95 23H-5 0.00000 0.00000 0.53416 0.00000 0.00000
|
|
96 2 O 1S 0.00000 0.01507 0.00640 0.00000 0.01676
|
|
97 2S 0.00000 -0.00348 -0.00840 0.00000 -0.02386
|
|
98 3S 0.00000 0.14519 0.02958 0.00000 0.08443
|
|
99 4S 0.00000 -0.63333 -0.12367 0.00000 -0.66289
|
|
100 5S 0.00000 -0.19596 -0.60858 0.00000 1.24252
|
|
101 6S 0.00000 2.10840 -0.09437 0.00000 0.54673
|
|
102 7PX -0.00415 0.00000 0.00000 -0.00484 0.00000
|
|
103 7PY 0.00000 -0.02875 -0.01851 0.00000 0.03433
|
|
104 7PZ 0.00000 0.00624 -0.02678 0.00000 -0.02515
|
|
105 8PX -0.03293 0.00000 0.00000 -0.03008 0.00000
|
|
106 8PY 0.00000 -0.28570 -0.21274 0.00000 0.21222
|
|
107 8PZ 0.00000 0.06979 -0.16674 0.00000 -0.29968
|
|
108 9PX 0.04973 0.00000 0.00000 0.07990 0.00000
|
|
109 9PY 0.00000 1.06626 0.67406 0.00000 -0.19987
|
|
110 9PZ 0.00000 -0.44573 0.19949 0.00000 0.57466
|
|
111 10PX 0.29268 0.00000 0.00000 -1.01489 0.00000
|
|
112 10PY 0.00000 -1.24702 -0.79550 0.00000 0.30935
|
|
113 10PZ 0.00000 1.08858 -1.29352 0.00000 0.76444
|
|
114 11PX 0.01911 0.00000 0.00000 -0.07405 0.00000
|
|
115 11PY 0.00000 -0.17638 0.04842 0.00000 0.04615
|
|
116 11PZ 0.00000 0.06506 -0.07409 0.00000 0.13437
|
|
117 12D 0 0.00000 0.00211 -0.00701 0.00000 0.00361
|
|
118 12D+1 -0.00620 0.00000 0.00000 -0.00717 0.00000
|
|
119 12D-1 0.00000 -0.01269 -0.00366 0.00000 -0.00873
|
|
120 12D+2 0.00000 -0.01298 0.00106 0.00000 0.00211
|
|
121 12D-2 -0.00235 0.00000 0.00000 -0.00274 0.00000
|
|
122 13D 0 0.00000 0.01835 0.03486 0.00000 -0.02779
|
|
123 13D+1 -0.00199 0.00000 0.00000 0.00702 0.00000
|
|
124 13D-1 0.00000 0.04873 -0.01390 0.00000 0.01967
|
|
125 13D+2 0.00000 0.03308 0.01397 0.00000 -0.03537
|
|
126 13D-2 -0.00731 0.00000 0.00000 -0.00259 0.00000
|
|
127 14D 0 0.00000 0.15063 -0.11365 0.00000 0.23158
|
|
128 14D+1 -0.13037 0.00000 0.00000 -0.20284 0.00000
|
|
129 14D-1 0.00000 -0.02755 0.03157 0.00000 -0.23678
|
|
130 14D+2 0.00000 -0.08657 0.11467 0.00000 0.08901
|
|
131 14D-2 -0.12514 0.00000 0.00000 0.00516 0.00000
|
|
132 15D 0 0.00000 0.13525 -0.56037 0.00000 0.51094
|
|
133 15D+1 0.13264 0.00000 0.00000 -0.45742 0.00000
|
|
134 15D-1 0.00000 -0.43085 0.18726 0.00000 -0.02872
|
|
135 15D+2 0.00000 -0.27589 -0.24107 0.00000 0.18864
|
|
136 15D-2 -0.24067 0.00000 0.00000 0.42609 0.00000
|
|
137 16F 0 0.00000 -0.00092 -0.02138 0.00000 -0.02277
|
|
138 16F+1 -0.01091 0.00000 0.00000 -0.01700 0.00000
|
|
139 16F-1 0.00000 -0.00817 -0.00465 0.00000 0.01342
|
|
140 16F+2 0.00000 -0.01309 -0.00773 0.00000 -0.01029
|
|
141 16F-2 0.01989 0.00000 0.00000 0.00220 0.00000
|
|
142 16F+3 -0.00634 0.00000 0.00000 -0.01690 0.00000
|
|
143 16F-3 0.00000 0.01434 -0.01424 0.00000 -0.00299
|
|
144 17F 0 0.00000 0.02331 0.16660 0.00000 0.17020
|
|
145 17F+1 0.08193 0.00000 0.00000 0.13163 0.00000
|
|
146 17F-1 0.00000 0.05754 0.02366 0.00000 -0.08034
|
|
147 17F+2 0.00000 0.12184 0.05895 0.00000 0.08469
|
|
148 17F-2 -0.13862 0.00000 0.00000 -0.02415 0.00000
|
|
149 17F+3 0.04095 0.00000 0.00000 0.13157 0.00000
|
|
150 17F-3 0.00000 -0.12410 0.10152 0.00000 0.02697
|
|
151 18F 0 0.00000 0.07371 -0.28083 0.00000 0.09646
|
|
152 18F+1 -0.11943 0.00000 0.00000 -0.32121 0.00000
|
|
153 18F-1 0.00000 -0.18818 0.10780 0.00000 -0.14543
|
|
154 18F+2 0.00000 -0.18088 -0.06096 0.00000 0.02677
|
|
155 18F-2 0.11795 0.00000 0.00000 0.28903 0.00000
|
|
156 18F+3 -0.25992 0.00000 0.00000 -0.07182 0.00000
|
|
157 18F-3 0.00000 0.31177 -0.14776 0.00000 -0.00321
|
|
158 19G 0 0.00000 -0.00444 -0.01578 0.00000 0.00227
|
|
159 19G+1 0.01467 0.00000 0.00000 -0.02130 0.00000
|
|
160 19G-1 0.00000 -0.00668 0.01304 0.00000 0.02633
|
|
161 19G+2 0.00000 -0.00029 0.00016 0.00000 -0.00108
|
|
162 19G-2 0.01443 0.00000 0.00000 0.01368 0.00000
|
|
163 19G+3 0.01732 0.00000 0.00000 -0.00514 0.00000
|
|
164 19G-3 0.00000 0.00260 -0.00112 0.00000 -0.01006
|
|
165 19G+4 0.00000 0.00781 -0.01625 0.00000 -0.00295
|
|
166 19G-4 0.01656 0.00000 0.00000 0.00632 0.00000
|
|
167 20G 0 0.00000 0.04571 0.15679 0.00000 -0.01733
|
|
168 20G+1 -0.11488 0.00000 0.00000 0.19155 0.00000
|
|
169 20G-1 0.00000 0.04547 -0.13506 0.00000 -0.26764
|
|
170 20G+2 0.00000 0.02078 0.01883 0.00000 -0.01491
|
|
171 20G-2 -0.14242 0.00000 0.00000 -0.13840 0.00000
|
|
172 20G+3 -0.16190 0.00000 0.00000 0.05502 0.00000
|
|
173 20G-3 0.00000 -0.05148 0.00519 0.00000 0.07688
|
|
174 20G+4 0.00000 -0.08642 0.15347 0.00000 0.02760
|
|
175 20G-4 -0.13599 0.00000 0.00000 -0.08128 0.00000
|
|
176 21H 0 0.00000 -0.00092 0.00339 0.00000 -0.00546
|
|
177 21H+1 -0.00069 0.00000 0.00000 0.00407 0.00000
|
|
178 21H-1 0.00000 -0.00350 0.00676 0.00000 -0.00518
|
|
179 21H+2 0.00000 -0.00138 0.00368 0.00000 -0.00532
|
|
180 21H-2 0.00568 0.00000 0.00000 0.00691 0.00000
|
|
181 21H+3 0.00320 0.00000 0.00000 0.01282 0.00000
|
|
182 21H-3 0.00000 0.00091 -0.00070 0.00000 -0.00113
|
|
183 21H+4 0.00000 0.00726 -0.00433 0.00000 -0.00085
|
|
184 21H-4 0.00162 0.00000 0.00000 -0.00055 0.00000
|
|
185 21H+5 0.00285 0.00000 0.00000 0.00595 0.00000
|
|
186 21H-5 0.00000 -0.00815 0.00460 0.00000 -0.00059
|
|
187 3 O 1S 0.00000 0.01507 -0.00640 0.00000 0.01676
|
|
188 2S 0.00000 -0.00348 0.00840 0.00000 -0.02386
|
|
189 3S 0.00000 0.14519 -0.02958 0.00000 0.08443
|
|
190 4S 0.00000 -0.63333 0.12367 0.00000 -0.66289
|
|
191 5S 0.00000 -0.19596 0.60858 0.00000 1.24252
|
|
192 6S 0.00000 2.10840 0.09437 0.00000 0.54673
|
|
193 7PX 0.00415 0.00000 0.00000 -0.00484 0.00000
|
|
194 7PY 0.00000 0.02875 -0.01851 0.00000 -0.03433
|
|
195 7PZ 0.00000 0.00624 0.02678 0.00000 -0.02515
|
|
196 8PX 0.03293 0.00000 0.00000 -0.03008 0.00000
|
|
197 8PY 0.00000 0.28570 -0.21274 0.00000 -0.21222
|
|
198 8PZ 0.00000 0.06979 0.16674 0.00000 -0.29968
|
|
199 9PX -0.04973 0.00000 0.00000 0.07990 0.00000
|
|
200 9PY 0.00000 -1.06626 0.67406 0.00000 0.19987
|
|
201 9PZ 0.00000 -0.44573 -0.19949 0.00000 0.57466
|
|
202 10PX -0.29268 0.00000 0.00000 -1.01489 0.00000
|
|
203 10PY 0.00000 1.24702 -0.79550 0.00000 -0.30935
|
|
204 10PZ 0.00000 1.08858 1.29352 0.00000 0.76444
|
|
205 11PX -0.01911 0.00000 0.00000 -0.07405 0.00000
|
|
206 11PY 0.00000 0.17638 0.04842 0.00000 -0.04615
|
|
207 11PZ 0.00000 0.06506 0.07409 0.00000 0.13437
|
|
208 12D 0 0.00000 0.00211 0.00701 0.00000 0.00361
|
|
209 12D+1 0.00620 0.00000 0.00000 -0.00717 0.00000
|
|
210 12D-1 0.00000 0.01269 -0.00366 0.00000 0.00873
|
|
211 12D+2 0.00000 -0.01298 -0.00106 0.00000 0.00211
|
|
212 12D-2 -0.00235 0.00000 0.00000 0.00274 0.00000
|
|
213 13D 0 0.00000 0.01835 -0.03486 0.00000 -0.02779
|
|
214 13D+1 0.00199 0.00000 0.00000 0.00702 0.00000
|
|
215 13D-1 0.00000 -0.04873 -0.01390 0.00000 -0.01967
|
|
216 13D+2 0.00000 0.03308 -0.01397 0.00000 -0.03537
|
|
217 13D-2 -0.00731 0.00000 0.00000 0.00259 0.00000
|
|
218 14D 0 0.00000 0.15063 0.11365 0.00000 0.23158
|
|
219 14D+1 0.13037 0.00000 0.00000 -0.20284 0.00000
|
|
220 14D-1 0.00000 0.02755 0.03157 0.00000 0.23678
|
|
221 14D+2 0.00000 -0.08657 -0.11467 0.00000 0.08901
|
|
222 14D-2 -0.12514 0.00000 0.00000 -0.00516 0.00000
|
|
223 15D 0 0.00000 0.13525 0.56037 0.00000 0.51094
|
|
224 15D+1 -0.13264 0.00000 0.00000 -0.45742 0.00000
|
|
225 15D-1 0.00000 0.43085 0.18726 0.00000 0.02872
|
|
226 15D+2 0.00000 -0.27589 0.24107 0.00000 0.18864
|
|
227 15D-2 -0.24067 0.00000 0.00000 -0.42609 0.00000
|
|
228 16F 0 0.00000 -0.00092 0.02138 0.00000 -0.02277
|
|
229 16F+1 0.01091 0.00000 0.00000 -0.01700 0.00000
|
|
230 16F-1 0.00000 0.00817 -0.00465 0.00000 -0.01342
|
|
231 16F+2 0.00000 -0.01309 0.00773 0.00000 -0.01029
|
|
232 16F-2 0.01989 0.00000 0.00000 -0.00220 0.00000
|
|
233 16F+3 0.00634 0.00000 0.00000 -0.01690 0.00000
|
|
234 16F-3 0.00000 -0.01434 -0.01424 0.00000 0.00299
|
|
235 17F 0 0.00000 0.02331 -0.16660 0.00000 0.17020
|
|
236 17F+1 -0.08193 0.00000 0.00000 0.13163 0.00000
|
|
237 17F-1 0.00000 -0.05754 0.02366 0.00000 0.08034
|
|
238 17F+2 0.00000 0.12184 -0.05895 0.00000 0.08469
|
|
239 17F-2 -0.13862 0.00000 0.00000 0.02415 0.00000
|
|
240 17F+3 -0.04095 0.00000 0.00000 0.13157 0.00000
|
|
241 17F-3 0.00000 0.12410 0.10152 0.00000 -0.02697
|
|
242 18F 0 0.00000 0.07371 0.28083 0.00000 0.09646
|
|
243 18F+1 0.11943 0.00000 0.00000 -0.32121 0.00000
|
|
244 18F-1 0.00000 0.18818 0.10780 0.00000 0.14543
|
|
245 18F+2 0.00000 -0.18088 0.06096 0.00000 0.02677
|
|
246 18F-2 0.11795 0.00000 0.00000 -0.28903 0.00000
|
|
247 18F+3 0.25992 0.00000 0.00000 -0.07182 0.00000
|
|
248 18F-3 0.00000 -0.31177 -0.14776 0.00000 0.00321
|
|
249 19G 0 0.00000 -0.00444 0.01578 0.00000 0.00227
|
|
250 19G+1 -0.01467 0.00000 0.00000 -0.02130 0.00000
|
|
251 19G-1 0.00000 0.00668 0.01304 0.00000 -0.02633
|
|
252 19G+2 0.00000 -0.00029 -0.00016 0.00000 -0.00108
|
|
253 19G-2 0.01443 0.00000 0.00000 -0.01368 0.00000
|
|
254 19G+3 -0.01732 0.00000 0.00000 -0.00514 0.00000
|
|
255 19G-3 0.00000 -0.00260 -0.00112 0.00000 0.01006
|
|
256 19G+4 0.00000 0.00781 0.01625 0.00000 -0.00295
|
|
257 19G-4 0.01656 0.00000 0.00000 -0.00632 0.00000
|
|
258 20G 0 0.00000 0.04571 -0.15679 0.00000 -0.01733
|
|
259 20G+1 0.11488 0.00000 0.00000 0.19155 0.00000
|
|
260 20G-1 0.00000 -0.04547 -0.13506 0.00000 0.26764
|
|
261 20G+2 0.00000 0.02078 -0.01883 0.00000 -0.01491
|
|
262 20G-2 -0.14242 0.00000 0.00000 0.13840 0.00000
|
|
263 20G+3 0.16190 0.00000 0.00000 0.05502 0.00000
|
|
264 20G-3 0.00000 0.05148 0.00519 0.00000 -0.07688
|
|
265 20G+4 0.00000 -0.08642 -0.15347 0.00000 0.02760
|
|
266 20G-4 -0.13599 0.00000 0.00000 0.08128 0.00000
|
|
267 21H 0 0.00000 -0.00092 -0.00339 0.00000 -0.00546
|
|
268 21H+1 0.00069 0.00000 0.00000 0.00407 0.00000
|
|
269 21H-1 0.00000 0.00350 0.00676 0.00000 0.00518
|
|
270 21H+2 0.00000 -0.00138 -0.00368 0.00000 -0.00532
|
|
271 21H-2 0.00568 0.00000 0.00000 -0.00691 0.00000
|
|
272 21H+3 -0.00320 0.00000 0.00000 0.01282 0.00000
|
|
273 21H-3 0.00000 -0.00091 -0.00070 0.00000 0.00113
|
|
274 21H+4 0.00000 0.00726 0.00433 0.00000 -0.00085
|
|
275 21H-4 0.00162 0.00000 0.00000 0.00055 0.00000
|
|
276 21H+5 -0.00285 0.00000 0.00000 0.00595 0.00000
|
|
277 21H-5 0.00000 0.00815 0.00460 0.00000 0.00059
|
|
136 137 138 139 140
|
|
(B1)--V (A1)--V (A2)--V (B2)--V (B2)--V
|
|
Eigenvalues -- 5.70831 5.71605 5.73651 5.79312 5.82829
|
|
1 1 S 1S 0.00000 0.05494 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00346 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.72428 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 1.91460 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 -3.86878 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 4.44141 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.70970 0.00000 0.00000 0.00000
|
|
8 8PX -0.00812 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 -0.03543 0.01025
|
|
10 8PZ 0.00000 -0.01509 0.00000 0.00000 0.00000
|
|
11 9PX 0.04873 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.12395 -0.19698
|
|
13 9PZ 0.00000 0.12154 0.00000 0.00000 0.00000
|
|
14 10PX 0.29443 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.63447 -1.30644
|
|
16 10PZ 0.00000 0.73249 0.00000 0.00000 0.00000
|
|
17 11PX -0.42071 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 -0.41426 1.36515
|
|
19 11PZ 0.00000 -0.79187 0.00000 0.00000 0.00000
|
|
20 12PX -0.93458 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 -2.26946 7.90402
|
|
22 12PZ 0.00000 -2.98262 0.00000 0.00000 0.00000
|
|
23 13PX 0.00631 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.07778 0.16555
|
|
25 13PZ 0.00000 -0.05580 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 1.08837 0.00000 0.00000 0.00000
|
|
27 14D+1 0.23444 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 -0.94522 -2.10435
|
|
29 14D+2 0.00000 -0.10275 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 -0.51777 0.00000 0.00000
|
|
31 15D 0 0.00000 0.70158 0.00000 0.00000 0.00000
|
|
32 15D+1 0.30163 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 -1.54003 -1.05920
|
|
34 15D+2 0.00000 -0.21660 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 -0.28808 0.00000 0.00000
|
|
36 16D 0 0.00000 -0.19064 0.00000 0.00000 0.00000
|
|
37 16D+1 -0.07850 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.35294 0.33263
|
|
39 16D+2 0.00000 0.10804 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.11114 0.00000 0.00000
|
|
41 17D 0 0.00000 -0.00409 0.00000 0.00000 0.00000
|
|
42 17D+1 -0.00340 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 -0.03082 -0.03465
|
|
44 17D+2 0.00000 0.03190 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.01085 0.00000 0.00000
|
|
46 18F 0 0.00000 -0.03560 0.00000 0.00000 0.00000
|
|
47 18F+1 0.14734 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 1.37851 -0.89297
|
|
49 18F+2 0.00000 0.45857 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 -0.00849 0.00000 0.00000
|
|
51 18F+3 0.49611 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.27442 -1.62475
|
|
53 19F 0 0.00000 0.37167 0.00000 0.00000 0.00000
|
|
54 19F+1 0.18339 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 2.58611 -1.37042
|
|
56 19F+2 0.00000 0.82312 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 -0.36957 0.00000 0.00000
|
|
58 19F+3 0.62185 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 1.22115 -0.88060
|
|
60 20F 0 0.00000 -0.14958 0.00000 0.00000 0.00000
|
|
61 20F+1 -0.09672 0.00000 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 -0.64880 0.44116
|
|
63 20F+2 0.00000 -0.21459 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.18801 0.00000 0.00000
|
|
65 20F+3 -0.19450 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 -0.54056 -0.12420
|
|
67 21G 0 0.00000 -0.20574 0.00000 0.00000 0.00000
|
|
68 21G+1 -0.83425 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 -1.62261 1.82980
|
|
70 21G+2 0.00000 -1.18421 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 1.08526 0.00000 0.00000
|
|
72 21G+3 -0.32458 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.16336 1.41047
|
|
74 21G+4 0.00000 -0.53487 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.95363 0.00000 0.00000
|
|
76 22G 0 0.00000 -0.52706 0.00000 0.00000 0.00000
|
|
77 22G+1 1.13775 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.37126 -0.60938
|
|
79 22G+2 0.00000 0.75857 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 -0.79783 0.00000 0.00000
|
|
81 22G+3 -0.11449 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 -0.52833 -0.75975
|
|
83 22G+4 0.00000 0.50610 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 -0.57735 0.00000 0.00000
|
|
85 23H 0 0.00000 0.20666 0.00000 0.00000 0.00000
|
|
86 23H+1 0.08293 0.00000 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 0.28671 -0.28300
|
|
88 23H+2 0.00000 0.36782 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 -0.50593 0.00000 0.00000
|
|
90 23H+3 -0.23910 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 -0.42904 0.09191
|
|
92 23H+4 0.00000 0.01211 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 -0.09003 0.00000 0.00000
|
|
94 23H+5 -0.27680 0.00000 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 -0.04544 0.20629
|
|
96 2 O 1S 0.00000 0.00323 0.00000 -0.01738 -0.00751
|
|
97 2S 0.00000 -0.01379 0.00000 0.03022 0.01891
|
|
98 3S 0.00000 -0.03357 0.00000 -0.05838 -0.00474
|
|
99 4S 0.00000 0.20865 0.00000 0.58409 0.52583
|
|
100 5S 0.00000 -1.34220 0.00000 -0.43476 -4.23258
|
|
101 6S 0.00000 -1.02861 0.00000 0.32583 -2.30074
|
|
102 7PX -0.00781 0.00000 0.00480 0.00000 0.00000
|
|
103 7PY 0.00000 0.00366 0.00000 -0.06212 -0.03647
|
|
104 7PZ 0.00000 0.00992 0.00000 -0.00897 0.04384
|
|
105 8PX -0.09232 0.00000 -0.00369 0.00000 0.00000
|
|
106 8PY 0.00000 -0.16997 0.00000 -0.44248 -0.35925
|
|
107 8PZ 0.00000 0.08098 0.00000 -0.23193 0.44575
|
|
108 9PX 0.17193 0.00000 0.05092 0.00000 0.00000
|
|
109 9PY 0.00000 0.60784 0.00000 0.61764 1.31575
|
|
110 9PZ 0.00000 -0.23627 0.00000 0.53652 -1.23748
|
|
111 10PX 0.70810 0.00000 0.23645 0.00000 0.00000
|
|
112 10PY 0.00000 1.15618 0.00000 1.18587 0.10142
|
|
113 10PZ 0.00000 0.89215 0.00000 2.04340 -2.16012
|
|
114 11PX 0.08328 0.00000 0.05990 0.00000 0.00000
|
|
115 11PY 0.00000 0.22495 0.00000 0.06533 0.16967
|
|
116 11PZ 0.00000 0.09218 0.00000 0.27452 -0.30814
|
|
117 12D 0 0.00000 0.00450 0.00000 0.00849 -0.00240
|
|
118 12D+1 0.00368 0.00000 0.00293 0.00000 0.00000
|
|
119 12D-1 0.00000 -0.00057 0.00000 -0.01133 -0.00033
|
|
120 12D+2 0.00000 0.00649 0.00000 0.00504 -0.00562
|
|
121 12D-2 -0.00202 0.00000 -0.00148 0.00000 0.00000
|
|
122 13D 0 0.00000 -0.02870 0.00000 0.00432 0.00276
|
|
123 13D+1 -0.01005 0.00000 -0.00349 0.00000 0.00000
|
|
124 13D-1 0.00000 0.01091 0.00000 0.04326 0.07519
|
|
125 13D+2 0.00000 -0.05294 0.00000 0.05369 0.03533
|
|
126 13D-2 -0.00230 0.00000 0.02761 0.00000 0.00000
|
|
127 14D 0 0.00000 0.27064 0.00000 0.43913 -0.15004
|
|
128 14D+1 0.11608 0.00000 0.13878 0.00000 0.00000
|
|
129 14D-1 0.00000 0.03985 0.00000 -0.40599 0.55105
|
|
130 14D+2 0.00000 0.25320 0.00000 0.36585 0.04943
|
|
131 14D-2 -0.13453 0.00000 -0.01301 0.00000 0.00000
|
|
132 15D 0 0.00000 0.61531 0.00000 1.12729 -0.86476
|
|
133 15D+1 0.45679 0.00000 0.50878 0.00000 0.00000
|
|
134 15D-1 0.00000 -0.44602 0.00000 -0.80786 0.62237
|
|
135 15D+2 0.00000 0.29230 0.00000 0.97473 -0.52463
|
|
136 15D-2 -0.26903 0.00000 0.17089 0.00000 0.00000
|
|
137 16F 0 0.00000 -0.01534 0.00000 0.00203 -0.00280
|
|
138 16F+1 0.00570 0.00000 -0.02183 0.00000 0.00000
|
|
139 16F-1 0.00000 0.01352 0.00000 0.01027 -0.01317
|
|
140 16F+2 0.00000 0.01031 0.00000 -0.00358 0.00182
|
|
141 16F-2 0.01011 0.00000 0.00484 0.00000 0.00000
|
|
142 16F+3 -0.00562 0.00000 -0.00190 0.00000 0.00000
|
|
143 16F-3 0.00000 0.00784 0.00000 -0.00379 -0.00179
|
|
144 17F 0 0.00000 0.11033 0.00000 -0.00957 0.02621
|
|
145 17F+1 -0.04654 0.00000 0.15276 0.00000 0.00000
|
|
146 17F-1 0.00000 -0.08686 0.00000 -0.05704 0.10825
|
|
147 17F+2 0.00000 -0.07550 0.00000 0.03877 0.00670
|
|
148 17F-2 -0.06585 0.00000 -0.02822 0.00000 0.00000
|
|
149 17F+3 0.03875 0.00000 0.01716 0.00000 0.00000
|
|
150 17F-3 0.00000 -0.04465 0.00000 0.02888 -0.00198
|
|
151 18F 0 0.00000 0.03230 0.00000 -0.03801 0.11516
|
|
152 18F+1 0.12535 0.00000 0.29104 0.00000 0.00000
|
|
153 18F-1 0.00000 -0.20580 0.00000 -0.67029 0.37927
|
|
154 18F+2 0.00000 -0.14525 0.00000 -0.11908 0.13725
|
|
155 18F-2 -0.26662 0.00000 -0.23228 0.00000 0.00000
|
|
156 18F+3 0.00207 0.00000 0.23525 0.00000 0.00000
|
|
157 18F-3 0.00000 -0.02300 0.00000 -0.52427 0.19179
|
|
158 19G 0 0.00000 -0.01573 0.00000 0.03120 -0.01573
|
|
159 19G+1 0.02431 0.00000 -0.04094 0.00000 0.00000
|
|
160 19G-1 0.00000 0.00670 0.00000 0.01846 0.00305
|
|
161 19G+2 0.00000 0.02518 0.00000 -0.00723 -0.01216
|
|
162 19G-2 0.01332 0.00000 0.01870 0.00000 0.00000
|
|
163 19G+3 -0.00148 0.00000 0.00429 0.00000 0.00000
|
|
164 19G-3 0.00000 -0.00222 0.00000 0.00335 -0.00474
|
|
165 19G+4 0.00000 0.00267 0.00000 0.00454 0.00441
|
|
166 19G-4 0.00145 0.00000 -0.00154 0.00000 0.00000
|
|
167 20G 0 0.00000 0.12363 0.00000 -0.28721 0.16665
|
|
168 20G+1 -0.20855 0.00000 0.35297 0.00000 0.00000
|
|
169 20G-1 0.00000 -0.10056 0.00000 -0.17867 -0.02157
|
|
170 20G+2 0.00000 -0.23773 0.00000 0.02952 0.13512
|
|
171 20G-2 -0.10915 0.00000 -0.18470 0.00000 0.00000
|
|
172 20G+3 -0.00266 0.00000 -0.04366 0.00000 0.00000
|
|
173 20G-3 0.00000 0.01738 0.00000 -0.03813 0.02714
|
|
174 20G+4 0.00000 -0.03911 0.00000 -0.04461 -0.03694
|
|
175 20G-4 -0.01012 0.00000 0.01459 0.00000 0.00000
|
|
176 21H 0 0.00000 0.00196 0.00000 -0.00616 0.00160
|
|
177 21H+1 -0.00660 0.00000 0.00009 0.00000 0.00000
|
|
178 21H-1 0.00000 -0.00120 0.00000 0.00816 -0.01161
|
|
179 21H+2 0.00000 -0.00249 0.00000 -0.00617 -0.00277
|
|
180 21H-2 0.00180 0.00000 -0.01431 0.00000 0.00000
|
|
181 21H+3 -0.01052 0.00000 -0.01385 0.00000 0.00000
|
|
182 21H-3 0.00000 0.00963 0.00000 0.00705 -0.00112
|
|
183 21H+4 0.00000 0.00479 0.00000 -0.00266 0.00048
|
|
184 21H-4 0.00236 0.00000 0.00045 0.00000 0.00000
|
|
185 21H+5 -0.00796 0.00000 -0.00624 0.00000 0.00000
|
|
186 21H-5 0.00000 0.00333 0.00000 0.00761 -0.00005
|
|
187 3 O 1S 0.00000 0.00323 0.00000 0.01738 0.00751
|
|
188 2S 0.00000 -0.01379 0.00000 -0.03022 -0.01891
|
|
189 3S 0.00000 -0.03357 0.00000 0.05838 0.00474
|
|
190 4S 0.00000 0.20865 0.00000 -0.58409 -0.52583
|
|
191 5S 0.00000 -1.34220 0.00000 0.43476 4.23258
|
|
192 6S 0.00000 -1.02861 0.00000 -0.32583 2.30074
|
|
193 7PX -0.00781 0.00000 -0.00480 0.00000 0.00000
|
|
194 7PY 0.00000 -0.00366 0.00000 -0.06212 -0.03647
|
|
195 7PZ 0.00000 0.00992 0.00000 0.00897 -0.04384
|
|
196 8PX -0.09232 0.00000 0.00369 0.00000 0.00000
|
|
197 8PY 0.00000 0.16997 0.00000 -0.44248 -0.35925
|
|
198 8PZ 0.00000 0.08098 0.00000 0.23193 -0.44575
|
|
199 9PX 0.17193 0.00000 -0.05092 0.00000 0.00000
|
|
200 9PY 0.00000 -0.60784 0.00000 0.61764 1.31575
|
|
201 9PZ 0.00000 -0.23627 0.00000 -0.53652 1.23748
|
|
202 10PX 0.70810 0.00000 -0.23645 0.00000 0.00000
|
|
203 10PY 0.00000 -1.15618 0.00000 1.18587 0.10142
|
|
204 10PZ 0.00000 0.89215 0.00000 -2.04340 2.16012
|
|
205 11PX 0.08328 0.00000 -0.05990 0.00000 0.00000
|
|
206 11PY 0.00000 -0.22495 0.00000 0.06533 0.16967
|
|
207 11PZ 0.00000 0.09218 0.00000 -0.27452 0.30814
|
|
208 12D 0 0.00000 0.00450 0.00000 -0.00849 0.00240
|
|
209 12D+1 0.00368 0.00000 -0.00293 0.00000 0.00000
|
|
210 12D-1 0.00000 0.00057 0.00000 -0.01133 -0.00033
|
|
211 12D+2 0.00000 0.00649 0.00000 -0.00504 0.00562
|
|
212 12D-2 0.00202 0.00000 -0.00148 0.00000 0.00000
|
|
213 13D 0 0.00000 -0.02870 0.00000 -0.00432 -0.00276
|
|
214 13D+1 -0.01005 0.00000 0.00349 0.00000 0.00000
|
|
215 13D-1 0.00000 -0.01091 0.00000 0.04326 0.07519
|
|
216 13D+2 0.00000 -0.05294 0.00000 -0.05369 -0.03533
|
|
217 13D-2 0.00230 0.00000 0.02761 0.00000 0.00000
|
|
218 14D 0 0.00000 0.27064 0.00000 -0.43913 0.15004
|
|
219 14D+1 0.11608 0.00000 -0.13878 0.00000 0.00000
|
|
220 14D-1 0.00000 -0.03985 0.00000 -0.40599 0.55105
|
|
221 14D+2 0.00000 0.25320 0.00000 -0.36585 -0.04943
|
|
222 14D-2 0.13453 0.00000 -0.01301 0.00000 0.00000
|
|
223 15D 0 0.00000 0.61531 0.00000 -1.12729 0.86476
|
|
224 15D+1 0.45679 0.00000 -0.50878 0.00000 0.00000
|
|
225 15D-1 0.00000 0.44602 0.00000 -0.80786 0.62237
|
|
226 15D+2 0.00000 0.29230 0.00000 -0.97473 0.52463
|
|
227 15D-2 0.26903 0.00000 0.17089 0.00000 0.00000
|
|
228 16F 0 0.00000 -0.01534 0.00000 -0.00203 0.00280
|
|
229 16F+1 0.00570 0.00000 0.02183 0.00000 0.00000
|
|
230 16F-1 0.00000 -0.01352 0.00000 0.01027 -0.01317
|
|
231 16F+2 0.00000 0.01031 0.00000 0.00358 -0.00182
|
|
232 16F-2 -0.01011 0.00000 0.00484 0.00000 0.00000
|
|
233 16F+3 -0.00562 0.00000 0.00190 0.00000 0.00000
|
|
234 16F-3 0.00000 -0.00784 0.00000 -0.00379 -0.00179
|
|
235 17F 0 0.00000 0.11033 0.00000 0.00957 -0.02621
|
|
236 17F+1 -0.04654 0.00000 -0.15276 0.00000 0.00000
|
|
237 17F-1 0.00000 0.08686 0.00000 -0.05704 0.10825
|
|
238 17F+2 0.00000 -0.07550 0.00000 -0.03877 -0.00670
|
|
239 17F-2 0.06585 0.00000 -0.02822 0.00000 0.00000
|
|
240 17F+3 0.03875 0.00000 -0.01716 0.00000 0.00000
|
|
241 17F-3 0.00000 0.04465 0.00000 0.02888 -0.00198
|
|
242 18F 0 0.00000 0.03230 0.00000 0.03801 -0.11516
|
|
243 18F+1 0.12535 0.00000 -0.29104 0.00000 0.00000
|
|
244 18F-1 0.00000 0.20580 0.00000 -0.67029 0.37927
|
|
245 18F+2 0.00000 -0.14525 0.00000 0.11908 -0.13725
|
|
246 18F-2 0.26662 0.00000 -0.23228 0.00000 0.00000
|
|
247 18F+3 0.00207 0.00000 -0.23525 0.00000 0.00000
|
|
248 18F-3 0.00000 0.02300 0.00000 -0.52427 0.19179
|
|
249 19G 0 0.00000 -0.01573 0.00000 -0.03120 0.01573
|
|
250 19G+1 0.02431 0.00000 0.04094 0.00000 0.00000
|
|
251 19G-1 0.00000 -0.00670 0.00000 0.01846 0.00305
|
|
252 19G+2 0.00000 0.02518 0.00000 0.00723 0.01216
|
|
253 19G-2 -0.01332 0.00000 0.01870 0.00000 0.00000
|
|
254 19G+3 -0.00148 0.00000 -0.00429 0.00000 0.00000
|
|
255 19G-3 0.00000 0.00222 0.00000 0.00335 -0.00474
|
|
256 19G+4 0.00000 0.00267 0.00000 -0.00454 -0.00441
|
|
257 19G-4 -0.00145 0.00000 -0.00154 0.00000 0.00000
|
|
258 20G 0 0.00000 0.12363 0.00000 0.28721 -0.16665
|
|
259 20G+1 -0.20855 0.00000 -0.35297 0.00000 0.00000
|
|
260 20G-1 0.00000 0.10056 0.00000 -0.17867 -0.02157
|
|
261 20G+2 0.00000 -0.23773 0.00000 -0.02952 -0.13512
|
|
262 20G-2 0.10915 0.00000 -0.18470 0.00000 0.00000
|
|
263 20G+3 -0.00266 0.00000 0.04366 0.00000 0.00000
|
|
264 20G-3 0.00000 -0.01738 0.00000 -0.03813 0.02714
|
|
265 20G+4 0.00000 -0.03911 0.00000 0.04461 0.03694
|
|
266 20G-4 0.01012 0.00000 0.01459 0.00000 0.00000
|
|
267 21H 0 0.00000 0.00196 0.00000 0.00616 -0.00160
|
|
268 21H+1 -0.00660 0.00000 -0.00009 0.00000 0.00000
|
|
269 21H-1 0.00000 0.00120 0.00000 0.00816 -0.01161
|
|
270 21H+2 0.00000 -0.00249 0.00000 0.00617 0.00277
|
|
271 21H-2 -0.00180 0.00000 -0.01431 0.00000 0.00000
|
|
272 21H+3 -0.01052 0.00000 0.01385 0.00000 0.00000
|
|
273 21H-3 0.00000 -0.00963 0.00000 0.00705 -0.00112
|
|
274 21H+4 0.00000 0.00479 0.00000 0.00266 -0.00048
|
|
275 21H-4 -0.00236 0.00000 0.00045 0.00000 0.00000
|
|
276 21H+5 -0.00796 0.00000 0.00624 0.00000 0.00000
|
|
277 21H-5 0.00000 -0.00333 0.00000 0.00761 -0.00005
|
|
141 142 143 144 145
|
|
(A1)--V (A1)--V (A2)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 5.85175 5.85732 5.85904 5.88700 5.94242
|
|
1 1 S 1S -0.09460 -0.12206 0.00000 0.00000 -0.03880
|
|
2 2S -0.00641 -0.00564 0.00000 0.00000 -0.00718
|
|
3 3S -1.24431 -1.67092 0.00000 0.00000 -0.56339
|
|
4 4S -3.09881 -4.89423 0.00000 0.00000 -1.98566
|
|
5 5S 4.75260 10.54247 0.00000 0.00000 5.49930
|
|
6 6S -3.74015 -7.13063 0.00000 0.00000 -3.96718
|
|
7 7S -0.49946 -1.23185 0.00000 0.00000 -0.65965
|
|
8 8PX 0.00000 0.00000 0.00000 0.00971 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.01510 0.00915 0.00000 0.00000 0.02817
|
|
11 9PX 0.00000 0.00000 0.00000 -0.09106 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ -0.04637 -0.13545 0.00000 0.00000 -0.13333
|
|
14 10PX 0.00000 0.00000 0.00000 -0.58659 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ -0.22401 -0.71270 0.00000 0.00000 -0.73062
|
|
17 11PX 0.00000 0.00000 0.00000 0.78811 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ -0.09349 -0.70127 0.00000 0.00000 0.04339
|
|
20 12PX 0.00000 0.00000 0.00000 2.59543 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.67233 3.03775 0.00000 0.00000 1.66576
|
|
23 13PX 0.00000 0.00000 0.00000 0.08855 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ -0.05574 -0.09024 0.00000 0.00000 -0.06593
|
|
26 14D 0 0.74043 1.01809 0.00000 0.00000 0.38281
|
|
27 14D+1 0.00000 0.00000 0.00000 -1.30661 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.73695 2.93406 0.00000 0.00000 1.63065
|
|
30 14D-2 0.00000 0.00000 2.11672 0.00000 0.00000
|
|
31 15D 0 0.23248 0.68778 0.00000 0.00000 0.26957
|
|
32 15D+1 0.00000 0.00000 0.00000 -0.96422 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.27811 1.87950 0.00000 0.00000 1.37104
|
|
35 15D-2 0.00000 0.00000 1.49739 0.00000 0.00000
|
|
36 16D 0 -0.08564 -0.24005 0.00000 0.00000 -0.11537
|
|
37 16D+1 0.00000 0.00000 0.00000 0.28203 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 -0.13392 -0.86426 0.00000 0.00000 -0.59888
|
|
40 16D-2 0.00000 0.00000 -0.42472 0.00000 0.00000
|
|
41 17D 0 0.02039 -0.04537 0.00000 0.00000 0.04728
|
|
42 17D+1 0.00000 0.00000 0.00000 0.03268 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 -0.00731 -0.07127 0.00000 0.00000 -0.07466
|
|
45 17D-2 0.00000 0.00000 -0.02465 0.00000 0.00000
|
|
46 18F 0 -0.36893 -1.41634 0.00000 0.00000 -0.31913
|
|
47 18F+1 0.00000 0.00000 0.00000 0.16492 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 -0.00657 -1.92244 0.00000 0.00000 -0.62733
|
|
50 18F-2 0.00000 0.00000 -1.34214 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 -1.24825 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 -0.40863 -1.05625 0.00000 0.00000 -0.95307
|
|
54 19F+1 0.00000 0.00000 0.00000 0.23825 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 -0.51888 -1.47179 0.00000 0.00000 -1.75130
|
|
57 19F-2 0.00000 0.00000 -0.74209 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 -0.71905 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.16825 0.19656 0.00000 0.00000 0.30578
|
|
61 20F+1 0.00000 0.00000 0.00000 -0.11355 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 20F+2 0.29853 0.19700 0.00000 0.00000 0.69070
|
|
64 20F-2 0.00000 0.00000 -0.04836 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 -0.08890 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 -0.02230 1.03379 0.00000 0.00000 -0.02116
|
|
68 21G+1 0.00000 0.00000 0.00000 0.22785 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 -0.49272 0.66282 0.00000 0.00000 0.30461
|
|
71 21G-2 0.00000 0.00000 0.83259 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 1.70470 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.65245 -0.76588 0.00000 0.00000 -0.80071
|
|
75 21G-4 0.00000 0.00000 -1.26742 0.00000 0.00000
|
|
76 22G 0 0.12280 -0.61391 0.00000 0.00000 0.60653
|
|
77 22G+1 0.00000 0.00000 0.00000 -0.04558 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.69216 -0.08519 0.00000 0.00000 0.10999
|
|
80 22G-2 0.00000 0.00000 -0.61787 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 -0.92464 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 -0.73131 0.04841 0.00000 0.00000 -0.02027
|
|
84 22G-4 0.00000 0.00000 0.78320 0.00000 0.00000
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85 23H 0 0.17673 0.13263 0.00000 0.00000 0.13700
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86 23H+1 0.00000 0.00000 0.00000 -0.20484 0.00000
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87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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88 23H+2 0.20298 0.37684 0.00000 0.00000 0.18550
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|
89 23H-2 0.00000 0.00000 -0.01898 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 -0.67856 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 -0.47238 0.45436 0.00000 0.00000 0.76573
|
|
93 23H-4 0.00000 0.00000 0.86022 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.48520 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 2 O 1S -0.00210 -0.02084 0.00000 0.00000 -0.03723
|
|
97 2S 0.01871 0.03620 0.00000 0.00000 0.05880
|
|
98 3S 0.07752 -0.04010 0.00000 0.00000 -0.11790
|
|
99 4S -0.36797 -0.13438 0.00000 0.00000 0.56933
|
|
100 5S 0.87985 5.51241 0.00000 0.00000 2.54758
|
|
101 6S 0.76597 -0.76419 0.00000 0.00000 -0.31127
|
|
102 7PX 0.00000 0.00000 -0.00698 0.00059 0.00000
|
|
103 7PY -0.00228 0.03287 0.00000 0.00000 -0.04217
|
|
104 7PZ 0.01589 -0.00761 0.00000 0.00000 0.03193
|
|
105 8PX 0.00000 0.00000 0.10914 0.16227 0.00000
|
|
106 8PY 0.18138 0.77032 0.00000 0.00000 0.19213
|
|
107 8PZ -0.00138 -0.41812 0.00000 0.00000 -0.10224
|
|
108 9PX 0.00000 0.00000 -0.28181 -0.43106 0.00000
|
|
109 9PY -0.42704 -2.96422 0.00000 0.00000 -1.55985
|
|
110 9PZ 0.05755 1.52459 0.00000 0.00000 0.94638
|
|
111 10PX 0.00000 0.00000 -2.03181 -1.91705 0.00000
|
|
112 10PY 0.04978 1.42611 0.00000 0.00000 0.72501
|
|
113 10PZ 0.54042 -0.26416 0.00000 0.00000 -0.22281
|
|
114 11PX 0.00000 0.00000 -0.29544 -0.30090 0.00000
|
|
115 11PY -0.06721 0.30669 0.00000 0.00000 0.16123
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|
116 11PZ 0.14015 -0.03451 0.00000 0.00000 -0.03018
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117 12D 0 -0.00363 0.01051 0.00000 0.00000 0.00089
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118 12D+1 0.00000 0.00000 -0.00784 -0.00251 0.00000
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119 12D-1 -0.00819 -0.00867 0.00000 0.00000 -0.00676
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120 12D+2 -0.00591 0.00145 0.00000 0.00000 -0.00748
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121 12D-2 0.00000 0.00000 0.01160 0.01160 0.00000
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122 13D 0 -0.00094 -0.05074 0.00000 0.00000 -0.00650
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123 13D+1 0.00000 0.00000 0.05009 0.02439 0.00000
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124 13D-1 0.07684 0.07717 0.00000 0.00000 0.13634
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125 13D+2 0.04952 0.02725 0.00000 0.00000 0.10677
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126 13D-2 0.00000 0.00000 -0.06956 -0.06105 0.00000
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127 14D 0 -0.05501 0.05337 0.00000 0.00000 -0.00198
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128 14D+1 0.00000 0.00000 -0.26849 -0.19480 0.00000
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129 14D-1 -0.17300 -0.67358 0.00000 0.00000 -0.56200
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130 14D+2 -0.08662 -0.45753 0.00000 0.00000 -0.45260
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|
131 14D-2 0.00000 0.00000 0.45210 0.48532 0.00000
|
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132 15D 0 0.01988 0.16766 0.00000 0.00000 0.24422
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|
133 15D+1 0.00000 0.00000 -0.47543 -0.52021 0.00000
|
|
134 15D-1 -0.03076 0.77838 0.00000 0.00000 0.71600
|
|
135 15D+2 0.47510 1.14381 0.00000 0.00000 0.52056
|
|
136 15D-2 0.00000 0.00000 1.04138 1.02016 0.00000
|
|
137 16F 0 0.00215 0.01228 0.00000 0.00000 0.00789
|
|
138 16F+1 0.00000 0.00000 -0.00125 0.00759 0.00000
|
|
139 16F-1 0.01449 -0.01651 0.00000 0.00000 0.01701
|
|
140 16F+2 -0.00034 0.00441 0.00000 0.00000 0.01800
|
|
141 16F-2 0.00000 0.00000 -0.01078 -0.01997 0.00000
|
|
142 16F+3 0.00000 0.00000 -0.01722 -0.01120 0.00000
|
|
143 16F-3 0.00649 -0.00475 0.00000 0.00000 -0.00257
|
|
144 17F 0 0.00297 -0.09971 0.00000 0.00000 -0.04938
|
|
145 17F+1 0.00000 0.00000 0.01430 -0.06376 0.00000
|
|
146 17F-1 -0.10373 0.16617 0.00000 0.00000 -0.11212
|
|
147 17F+2 0.02375 -0.02143 0.00000 0.00000 -0.10759
|
|
148 17F-2 0.00000 0.00000 0.05126 0.13630 0.00000
|
|
149 17F+3 0.00000 0.00000 0.10085 0.05735 0.00000
|
|
150 17F-3 -0.05826 0.04346 0.00000 0.00000 0.00034
|
|
151 18F 0 -0.09277 0.13787 0.00000 0.00000 0.19409
|
|
152 18F+1 0.00000 0.00000 -0.01349 0.10213 0.00000
|
|
153 18F-1 0.09201 -0.15244 0.00000 0.00000 0.03297
|
|
154 18F+2 0.17321 0.20518 0.00000 0.00000 0.22449
|
|
155 18F-2 0.00000 0.00000 0.21393 0.18167 0.00000
|
|
156 18F+3 0.00000 0.00000 0.32446 0.33045 0.00000
|
|
157 18F-3 -0.28612 -0.40297 0.00000 0.00000 -0.03188
|
|
158 19G 0 0.01719 -0.00458 0.00000 0.00000 -0.02452
|
|
159 19G+1 0.00000 0.00000 -0.00009 -0.01043 0.00000
|
|
160 19G-1 0.00708 0.00109 0.00000 0.00000 -0.00324
|
|
161 19G+2 -0.00368 -0.00580 0.00000 0.00000 0.03476
|
|
162 19G-2 0.00000 0.00000 0.00034 -0.01439 0.00000
|
|
163 19G+3 0.00000 0.00000 -0.02076 -0.01087 0.00000
|
|
164 19G-3 0.00163 0.00810 0.00000 0.00000 0.01668
|
|
165 19G+4 0.00696 0.00216 0.00000 0.00000 0.00306
|
|
166 19G-4 0.00000 0.00000 0.01185 0.01584 0.00000
|
|
167 20G 0 -0.16513 0.03046 0.00000 0.00000 0.17376
|
|
168 20G+1 0.00000 0.00000 0.00981 0.09897 0.00000
|
|
169 20G-1 -0.07103 0.03352 0.00000 0.00000 0.03838
|
|
170 20G+2 0.00302 0.04166 0.00000 0.00000 -0.34691
|
|
171 20G-2 0.00000 0.00000 0.00959 0.15015 0.00000
|
|
172 20G+3 0.00000 0.00000 0.22623 0.15020 0.00000
|
|
173 20G-3 -0.00555 -0.02684 0.00000 0.00000 -0.09312
|
|
174 20G+4 -0.06096 0.00744 0.00000 0.00000 -0.01660
|
|
175 20G-4 0.00000 0.00000 -0.14632 -0.16975 0.00000
|
|
176 21H 0 -0.00224 -0.00406 0.00000 0.00000 -0.00089
|
|
177 21H+1 0.00000 0.00000 -0.00337 0.00436 0.00000
|
|
178 21H-1 0.00406 0.00012 0.00000 0.00000 0.00234
|
|
179 21H+2 0.00271 -0.00908 0.00000 0.00000 -0.00412
|
|
180 21H-2 0.00000 0.00000 0.00144 -0.00791 0.00000
|
|
181 21H+3 0.00000 0.00000 0.00286 -0.00296 0.00000
|
|
182 21H-3 -0.00631 0.00729 0.00000 0.00000 0.00355
|
|
183 21H+4 -0.01072 -0.00463 0.00000 0.00000 0.00265
|
|
184 21H-4 0.00000 0.00000 -0.00908 -0.00463 0.00000
|
|
185 21H+5 0.00000 0.00000 -0.00794 -0.00682 0.00000
|
|
186 21H-5 0.00948 0.00904 0.00000 0.00000 -0.00588
|
|
187 3 O 1S -0.00210 -0.02084 0.00000 0.00000 -0.03723
|
|
188 2S 0.01871 0.03620 0.00000 0.00000 0.05880
|
|
189 3S 0.07752 -0.04010 0.00000 0.00000 -0.11790
|
|
190 4S -0.36797 -0.13438 0.00000 0.00000 0.56933
|
|
191 5S 0.87985 5.51241 0.00000 0.00000 2.54758
|
|
192 6S 0.76597 -0.76419 0.00000 0.00000 -0.31127
|
|
193 7PX 0.00000 0.00000 0.00698 0.00059 0.00000
|
|
194 7PY 0.00228 -0.03287 0.00000 0.00000 0.04217
|
|
195 7PZ 0.01589 -0.00761 0.00000 0.00000 0.03193
|
|
196 8PX 0.00000 0.00000 -0.10914 0.16227 0.00000
|
|
197 8PY -0.18138 -0.77032 0.00000 0.00000 -0.19213
|
|
198 8PZ -0.00138 -0.41812 0.00000 0.00000 -0.10224
|
|
199 9PX 0.00000 0.00000 0.28181 -0.43106 0.00000
|
|
200 9PY 0.42704 2.96422 0.00000 0.00000 1.55985
|
|
201 9PZ 0.05755 1.52459 0.00000 0.00000 0.94638
|
|
202 10PX 0.00000 0.00000 2.03181 -1.91705 0.00000
|
|
203 10PY -0.04978 -1.42611 0.00000 0.00000 -0.72501
|
|
204 10PZ 0.54042 -0.26416 0.00000 0.00000 -0.22281
|
|
205 11PX 0.00000 0.00000 0.29544 -0.30090 0.00000
|
|
206 11PY 0.06721 -0.30669 0.00000 0.00000 -0.16123
|
|
207 11PZ 0.14015 -0.03451 0.00000 0.00000 -0.03018
|
|
208 12D 0 -0.00363 0.01051 0.00000 0.00000 0.00089
|
|
209 12D+1 0.00000 0.00000 0.00784 -0.00251 0.00000
|
|
210 12D-1 0.00819 0.00867 0.00000 0.00000 0.00676
|
|
211 12D+2 -0.00591 0.00145 0.00000 0.00000 -0.00748
|
|
212 12D-2 0.00000 0.00000 0.01160 -0.01160 0.00000
|
|
213 13D 0 -0.00094 -0.05074 0.00000 0.00000 -0.00650
|
|
214 13D+1 0.00000 0.00000 -0.05009 0.02439 0.00000
|
|
215 13D-1 -0.07684 -0.07717 0.00000 0.00000 -0.13634
|
|
216 13D+2 0.04952 0.02725 0.00000 0.00000 0.10677
|
|
217 13D-2 0.00000 0.00000 -0.06956 0.06105 0.00000
|
|
218 14D 0 -0.05501 0.05337 0.00000 0.00000 -0.00198
|
|
219 14D+1 0.00000 0.00000 0.26849 -0.19480 0.00000
|
|
220 14D-1 0.17300 0.67358 0.00000 0.00000 0.56200
|
|
221 14D+2 -0.08662 -0.45753 0.00000 0.00000 -0.45260
|
|
222 14D-2 0.00000 0.00000 0.45210 -0.48532 0.00000
|
|
223 15D 0 0.01988 0.16766 0.00000 0.00000 0.24422
|
|
224 15D+1 0.00000 0.00000 0.47543 -0.52021 0.00000
|
|
225 15D-1 0.03076 -0.77838 0.00000 0.00000 -0.71600
|
|
226 15D+2 0.47510 1.14381 0.00000 0.00000 0.52056
|
|
227 15D-2 0.00000 0.00000 1.04138 -1.02016 0.00000
|
|
228 16F 0 0.00215 0.01228 0.00000 0.00000 0.00789
|
|
229 16F+1 0.00000 0.00000 0.00125 0.00759 0.00000
|
|
230 16F-1 -0.01449 0.01651 0.00000 0.00000 -0.01701
|
|
231 16F+2 -0.00034 0.00441 0.00000 0.00000 0.01800
|
|
232 16F-2 0.00000 0.00000 -0.01078 0.01997 0.00000
|
|
233 16F+3 0.00000 0.00000 0.01722 -0.01120 0.00000
|
|
234 16F-3 -0.00649 0.00475 0.00000 0.00000 0.00257
|
|
235 17F 0 0.00297 -0.09971 0.00000 0.00000 -0.04938
|
|
236 17F+1 0.00000 0.00000 -0.01430 -0.06376 0.00000
|
|
237 17F-1 0.10373 -0.16617 0.00000 0.00000 0.11212
|
|
238 17F+2 0.02375 -0.02143 0.00000 0.00000 -0.10759
|
|
239 17F-2 0.00000 0.00000 0.05126 -0.13630 0.00000
|
|
240 17F+3 0.00000 0.00000 -0.10085 0.05735 0.00000
|
|
241 17F-3 0.05826 -0.04346 0.00000 0.00000 -0.00034
|
|
242 18F 0 -0.09277 0.13787 0.00000 0.00000 0.19409
|
|
243 18F+1 0.00000 0.00000 0.01349 0.10213 0.00000
|
|
244 18F-1 -0.09201 0.15244 0.00000 0.00000 -0.03297
|
|
245 18F+2 0.17321 0.20518 0.00000 0.00000 0.22449
|
|
246 18F-2 0.00000 0.00000 0.21393 -0.18167 0.00000
|
|
247 18F+3 0.00000 0.00000 -0.32446 0.33045 0.00000
|
|
248 18F-3 0.28612 0.40297 0.00000 0.00000 0.03188
|
|
249 19G 0 0.01719 -0.00458 0.00000 0.00000 -0.02452
|
|
250 19G+1 0.00000 0.00000 0.00009 -0.01043 0.00000
|
|
251 19G-1 -0.00708 -0.00109 0.00000 0.00000 0.00324
|
|
252 19G+2 -0.00368 -0.00580 0.00000 0.00000 0.03476
|
|
253 19G-2 0.00000 0.00000 0.00034 0.01439 0.00000
|
|
254 19G+3 0.00000 0.00000 0.02076 -0.01087 0.00000
|
|
255 19G-3 -0.00163 -0.00810 0.00000 0.00000 -0.01668
|
|
256 19G+4 0.00696 0.00216 0.00000 0.00000 0.00306
|
|
257 19G-4 0.00000 0.00000 0.01185 -0.01584 0.00000
|
|
258 20G 0 -0.16513 0.03046 0.00000 0.00000 0.17376
|
|
259 20G+1 0.00000 0.00000 -0.00981 0.09897 0.00000
|
|
260 20G-1 0.07103 -0.03352 0.00000 0.00000 -0.03838
|
|
261 20G+2 0.00302 0.04166 0.00000 0.00000 -0.34691
|
|
262 20G-2 0.00000 0.00000 0.00959 -0.15015 0.00000
|
|
263 20G+3 0.00000 0.00000 -0.22623 0.15020 0.00000
|
|
264 20G-3 0.00555 0.02684 0.00000 0.00000 0.09312
|
|
265 20G+4 -0.06096 0.00744 0.00000 0.00000 -0.01660
|
|
266 20G-4 0.00000 0.00000 -0.14632 0.16975 0.00000
|
|
267 21H 0 -0.00224 -0.00406 0.00000 0.00000 -0.00089
|
|
268 21H+1 0.00000 0.00000 0.00337 0.00436 0.00000
|
|
269 21H-1 -0.00406 -0.00012 0.00000 0.00000 -0.00234
|
|
270 21H+2 0.00271 -0.00908 0.00000 0.00000 -0.00412
|
|
271 21H-2 0.00000 0.00000 0.00144 0.00791 0.00000
|
|
272 21H+3 0.00000 0.00000 -0.00286 -0.00296 0.00000
|
|
273 21H-3 0.00631 -0.00729 0.00000 0.00000 -0.00355
|
|
274 21H+4 -0.01072 -0.00463 0.00000 0.00000 0.00265
|
|
275 21H-4 0.00000 0.00000 -0.00908 0.00463 0.00000
|
|
276 21H+5 0.00000 0.00000 0.00794 -0.00682 0.00000
|
|
277 21H-5 -0.00948 -0.00904 0.00000 0.00000 0.00588
|
|
146 147 148 149 150
|
|
(B2)--V (A2)--V (B1)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 5.95637 5.98502 6.03787 6.04534 6.07195
|
|
1 1 S 1S 0.00000 0.00000 0.00000 0.01722 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.00041 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.25549 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.96547 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 -3.18285 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 3.21292 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.74356 0.00000
|
|
8 8PX 0.00000 0.00000 -0.02590 0.00000 0.00000
|
|
9 8PY 0.01091 0.00000 0.00000 0.00000 0.02889
|
|
10 8PZ 0.00000 0.00000 0.00000 -0.03134 0.00000
|
|
11 9PX 0.00000 0.00000 0.10106 0.00000 0.00000
|
|
12 9PY -0.08561 0.00000 0.00000 0.00000 -0.12484
|
|
13 9PZ 0.00000 0.00000 0.00000 0.14648 0.00000
|
|
14 10PX 0.00000 0.00000 0.62534 0.00000 0.00000
|
|
15 10PY -0.43930 0.00000 0.00000 0.00000 -0.63911
|
|
16 10PZ 0.00000 0.00000 0.00000 0.88075 0.00000
|
|
17 11PX 0.00000 0.00000 -1.02444 0.00000 0.00000
|
|
18 11PY -0.86652 0.00000 0.00000 0.00000 -0.42229
|
|
19 11PZ 0.00000 0.00000 0.00000 -0.88979 0.00000
|
|
20 12PX 0.00000 0.00000 -0.74789 0.00000 0.00000
|
|
21 12PY 2.37904 0.00000 0.00000 0.00000 2.54275
|
|
22 12PZ 0.00000 0.00000 0.00000 -1.68830 0.00000
|
|
23 13PX 0.00000 0.00000 0.03407 0.00000 0.00000
|
|
24 13PY 0.12229 0.00000 0.00000 0.00000 0.07152
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00555 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 -0.12048 0.00000
|
|
27 14D+1 0.00000 0.00000 0.31863 0.00000 0.00000
|
|
28 14D-1 -2.11104 0.00000 0.00000 0.00000 -1.20835
|
|
29 14D+2 0.00000 0.00000 0.00000 -1.16514 0.00000
|
|
30 14D-2 0.00000 -0.26277 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.66844 0.00000
|
|
32 15D+1 0.00000 0.00000 0.69171 0.00000 0.00000
|
|
33 15D-1 -0.99092 0.00000 0.00000 0.00000 -0.02145
|
|
34 15D+2 0.00000 0.00000 0.00000 -0.44576 0.00000
|
|
35 15D-2 0.00000 -0.85480 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 -0.16330 0.00000
|
|
37 16D+1 0.00000 0.00000 -0.17453 0.00000 0.00000
|
|
38 16D-1 0.46648 0.00000 0.00000 0.00000 0.19507
|
|
39 16D+2 0.00000 0.00000 0.00000 0.21383 0.00000
|
|
40 16D-2 0.00000 0.22174 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 -0.11995 0.00000
|
|
42 17D+1 0.00000 0.00000 -0.07656 0.00000 0.00000
|
|
43 17D-1 0.06352 0.00000 0.00000 0.00000 0.06409
|
|
44 17D+2 0.00000 0.00000 0.00000 -0.02414 0.00000
|
|
45 17D-2 0.00000 0.06770 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.49869 0.00000
|
|
47 18F+1 0.00000 0.00000 -0.08253 0.00000 0.00000
|
|
48 18F-1 0.80522 0.00000 0.00000 0.00000 0.21080
|
|
49 18F+2 0.00000 0.00000 0.00000 0.66934 0.00000
|
|
50 18F-2 0.00000 0.02413 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 -0.05348 0.00000 0.00000
|
|
52 18F-3 -0.50472 0.00000 0.00000 0.00000 -0.47842
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00195 0.00000
|
|
54 19F+1 0.00000 0.00000 -0.06128 0.00000 0.00000
|
|
55 19F-1 0.53503 0.00000 0.00000 0.00000 -0.72381
|
|
56 19F+2 0.00000 0.00000 0.00000 1.09133 0.00000
|
|
57 19F-2 0.00000 0.93841 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 1.25696 0.00000 0.00000
|
|
59 19F-3 -0.78519 0.00000 0.00000 0.00000 -1.20637
|
|
60 20F 0 0.00000 0.00000 0.00000 0.18333 0.00000
|
|
61 20F+1 0.00000 0.00000 0.03614 0.00000 0.00000
|
|
62 20F-1 -0.09701 0.00000 0.00000 0.00000 0.21976
|
|
63 20F+2 0.00000 0.00000 0.00000 -0.31673 0.00000
|
|
64 20F-2 0.00000 -0.38851 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 -0.52689 0.00000 0.00000
|
|
66 20F-3 0.31908 0.00000 0.00000 0.00000 0.54427
|
|
67 21G 0 0.00000 0.00000 0.00000 -0.49820 0.00000
|
|
68 21G+1 0.00000 0.00000 0.13381 0.00000 0.00000
|
|
69 21G-1 -0.11699 0.00000 0.00000 0.00000 0.29552
|
|
70 21G+2 0.00000 0.00000 0.00000 -0.60129 0.00000
|
|
71 21G-2 0.00000 -0.29702 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 -0.37856 0.00000 0.00000
|
|
73 21G-3 1.17482 0.00000 0.00000 0.00000 0.85506
|
|
74 21G+4 0.00000 0.00000 0.00000 0.43967 0.00000
|
|
75 21G-4 0.00000 0.03960 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.05184 0.00000
|
|
77 22G+1 0.00000 0.00000 -0.38235 0.00000 0.00000
|
|
78 22G-1 0.29782 0.00000 0.00000 0.00000 0.30728
|
|
79 22G+2 0.00000 0.00000 0.00000 -0.22157 0.00000
|
|
80 22G-2 0.00000 0.01614 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 -0.31538 0.00000 0.00000
|
|
82 22G-3 -0.37571 0.00000 0.00000 0.00000 -0.15154
|
|
83 22G+4 0.00000 0.00000 0.00000 -0.40439 0.00000
|
|
84 22G-4 0.00000 0.29650 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.37188 0.00000
|
|
86 23H+1 0.00000 0.00000 -0.08279 0.00000 0.00000
|
|
87 23H-1 -0.32992 0.00000 0.00000 0.00000 -0.15251
|
|
88 23H+2 0.00000 0.00000 0.00000 0.33124 0.00000
|
|
89 23H-2 0.00000 -0.01292 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.23610 0.00000 0.00000
|
|
91 23H-3 -0.59358 0.00000 0.00000 0.00000 -0.47273
|
|
92 23H+4 0.00000 0.00000 0.00000 -0.45901 0.00000
|
|
93 23H-4 0.00000 -0.18518 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 -0.14624 0.00000 0.00000
|
|
95 23H-5 0.45616 0.00000 0.00000 0.00000 0.57578
|
|
96 2 O 1S 0.02529 0.00000 0.00000 0.00994 0.02776
|
|
97 2S -0.02910 0.00000 0.00000 -0.01843 -0.03837
|
|
98 3S 0.12884 0.00000 0.00000 0.01818 0.12211
|
|
99 4S -0.52841 0.00000 0.00000 0.01419 -0.68531
|
|
100 5S -2.13874 0.00000 0.00000 -2.20227 -1.30100
|
|
101 6S 0.26737 0.00000 0.00000 -0.15174 0.04981
|
|
102 7PX 0.00000 -0.01572 -0.01951 0.00000 0.00000
|
|
103 7PY 0.02843 0.00000 0.00000 -0.01229 0.05631
|
|
104 7PZ -0.01468 0.00000 0.00000 -0.01584 -0.01160
|
|
105 8PX 0.00000 -0.19487 -0.25635 0.00000 0.00000
|
|
106 8PY -0.13985 0.00000 0.00000 -0.40366 0.12002
|
|
107 8PZ 0.04432 0.00000 0.00000 -0.16278 0.10214
|
|
108 9PX 0.00000 0.37880 0.50720 0.00000 0.00000
|
|
109 9PY 1.20633 0.00000 0.00000 1.43887 0.57487
|
|
110 9PZ -0.64834 0.00000 0.00000 0.09024 -0.65167
|
|
111 10PX 0.00000 0.35133 0.52254 0.00000 0.00000
|
|
112 10PY -0.31790 0.00000 0.00000 -0.08937 -0.65569
|
|
113 10PZ 1.02774 0.00000 0.00000 0.04132 0.01712
|
|
114 11PX 0.00000 0.07405 0.09611 0.00000 0.00000
|
|
115 11PY -0.11569 0.00000 0.00000 -0.01810 -0.11426
|
|
116 11PZ 0.15282 0.00000 0.00000 0.07622 0.01230
|
|
117 12D 0 0.00541 0.00000 0.00000 0.01354 -0.00092
|
|
118 12D+1 0.00000 0.00576 0.00598 0.00000 0.00000
|
|
119 12D-1 0.00085 0.00000 0.00000 -0.01037 0.00550
|
|
120 12D+2 0.00439 0.00000 0.00000 0.01289 0.00460
|
|
121 12D-2 0.00000 -0.00766 -0.01276 0.00000 0.00000
|
|
122 13D 0 -0.04637 0.00000 0.00000 -0.05799 -0.04870
|
|
123 13D+1 0.00000 -0.02030 -0.00490 0.00000 0.00000
|
|
124 13D-1 -0.06986 0.00000 0.00000 0.02377 -0.08598
|
|
125 13D+2 -0.06150 0.00000 0.00000 -0.06499 -0.09835
|
|
126 13D-2 0.00000 0.00652 0.02984 0.00000 0.00000
|
|
127 14D 0 0.16482 0.00000 0.00000 0.39209 -0.10130
|
|
128 14D+1 0.00000 0.13668 0.20841 0.00000 0.00000
|
|
129 14D-1 0.26927 0.00000 0.00000 -0.03143 0.35107
|
|
130 14D+2 0.42016 0.00000 0.00000 0.50730 0.21795
|
|
131 14D-2 0.00000 -0.26706 -0.35682 0.00000 0.00000
|
|
132 15D 0 0.05085 0.00000 0.00000 0.03442 -0.45642
|
|
133 15D+1 0.00000 0.09054 0.19512 0.00000 0.00000
|
|
134 15D-1 -0.84735 0.00000 0.00000 -0.29986 -0.36478
|
|
135 15D+2 -0.25374 0.00000 0.00000 -0.15199 -0.52867
|
|
136 15D-2 0.00000 -0.34463 -0.45650 0.00000 0.00000
|
|
137 16F 0 0.00097 0.00000 0.00000 -0.00879 -0.00502
|
|
138 16F+1 0.00000 0.00691 -0.00262 0.00000 0.00000
|
|
139 16F-1 -0.00233 0.00000 0.00000 -0.02338 -0.00085
|
|
140 16F+2 -0.01007 0.00000 0.00000 -0.00651 -0.00344
|
|
141 16F-2 0.00000 -0.00825 -0.01025 0.00000 0.00000
|
|
142 16F+3 0.00000 -0.00547 -0.01467 0.00000 0.00000
|
|
143 16F-3 0.01202 0.00000 0.00000 -0.01135 0.00899
|
|
144 17F 0 -0.02061 0.00000 0.00000 0.06826 0.03202
|
|
145 17F+1 0.00000 -0.05443 0.01831 0.00000 0.00000
|
|
146 17F-1 0.03143 0.00000 0.00000 0.23054 0.00171
|
|
147 17F+2 0.06178 0.00000 0.00000 0.05797 0.00659
|
|
148 17F-2 0.00000 0.08334 0.10442 0.00000 0.00000
|
|
149 17F+3 0.00000 0.05963 0.14094 0.00000 0.00000
|
|
150 17F-3 -0.07288 0.00000 0.00000 0.12275 -0.04752
|
|
151 18F 0 -0.14595 0.00000 0.00000 -0.08435 -0.20371
|
|
152 18F+1 0.00000 -0.03545 0.02447 0.00000 0.00000
|
|
153 18F-1 -0.11458 0.00000 0.00000 -0.32251 0.25568
|
|
154 18F+2 -0.14454 0.00000 0.00000 -0.08561 -0.06686
|
|
155 18F-2 0.00000 -0.18591 -0.29130 0.00000 0.00000
|
|
156 18F+3 0.00000 -0.28246 -0.35695 0.00000 0.00000
|
|
157 18F-3 -0.08835 0.00000 0.00000 -0.17739 0.06908
|
|
158 19G 0 -0.01729 0.00000 0.00000 -0.03506 0.01162
|
|
159 19G+1 0.00000 -0.03835 0.04676 0.00000 0.00000
|
|
160 19G-1 -0.02158 0.00000 0.00000 -0.01398 0.00714
|
|
161 19G+2 0.04293 0.00000 0.00000 0.02507 -0.02750
|
|
162 19G-2 0.00000 -0.04310 0.03616 0.00000 0.00000
|
|
163 19G+3 0.00000 0.04727 -0.03247 0.00000 0.00000
|
|
164 19G-3 0.03203 0.00000 0.00000 0.00390 -0.04313
|
|
165 19G+4 -0.01688 0.00000 0.00000 -0.00358 0.02637
|
|
166 19G-4 0.00000 0.02999 -0.01228 0.00000 0.00000
|
|
167 20G 0 0.15082 0.00000 0.00000 0.32695 -0.08705
|
|
168 20G+1 0.00000 0.32437 -0.39993 0.00000 0.00000
|
|
169 20G-1 0.16573 0.00000 0.00000 0.11054 -0.07477
|
|
170 20G+2 -0.36222 0.00000 0.00000 -0.19047 0.24453
|
|
171 20G-2 0.00000 0.37660 -0.31341 0.00000 0.00000
|
|
172 20G+3 0.00000 -0.39736 0.28959 0.00000 0.00000
|
|
173 20G-3 -0.30399 0.00000 0.00000 -0.04651 0.35476
|
|
174 20G+4 0.11256 0.00000 0.00000 0.03300 -0.24462
|
|
175 20G-4 0.00000 -0.25611 0.09114 0.00000 0.00000
|
|
176 21H 0 0.00240 0.00000 0.00000 -0.00516 0.00604
|
|
177 21H+1 0.00000 0.00064 -0.00233 0.00000 0.00000
|
|
178 21H-1 -0.00004 0.00000 0.00000 0.00817 -0.00007
|
|
179 21H+2 -0.00498 0.00000 0.00000 -0.00397 0.00372
|
|
180 21H-2 0.00000 0.00509 -0.00121 0.00000 0.00000
|
|
181 21H+3 0.00000 -0.00078 -0.00557 0.00000 0.00000
|
|
182 21H-3 -0.00041 0.00000 0.00000 0.00466 -0.00525
|
|
183 21H+4 -0.01159 0.00000 0.00000 -0.00633 -0.00849
|
|
184 21H-4 0.00000 0.00947 0.00879 0.00000 0.00000
|
|
185 21H+5 0.00000 0.00461 0.00870 0.00000 0.00000
|
|
186 21H-5 0.00796 0.00000 0.00000 0.00863 0.00787
|
|
187 3 O 1S -0.02529 0.00000 0.00000 0.00994 -0.02776
|
|
188 2S 0.02910 0.00000 0.00000 -0.01843 0.03837
|
|
189 3S -0.12884 0.00000 0.00000 0.01818 -0.12211
|
|
190 4S 0.52841 0.00000 0.00000 0.01419 0.68531
|
|
191 5S 2.13874 0.00000 0.00000 -2.20227 1.30100
|
|
192 6S -0.26737 0.00000 0.00000 -0.15174 -0.04981
|
|
193 7PX 0.00000 0.01572 -0.01951 0.00000 0.00000
|
|
194 7PY 0.02843 0.00000 0.00000 0.01229 0.05631
|
|
195 7PZ 0.01468 0.00000 0.00000 -0.01584 0.01160
|
|
196 8PX 0.00000 0.19487 -0.25635 0.00000 0.00000
|
|
197 8PY -0.13985 0.00000 0.00000 0.40366 0.12002
|
|
198 8PZ -0.04432 0.00000 0.00000 -0.16278 -0.10214
|
|
199 9PX 0.00000 -0.37880 0.50720 0.00000 0.00000
|
|
200 9PY 1.20633 0.00000 0.00000 -1.43887 0.57487
|
|
201 9PZ 0.64834 0.00000 0.00000 0.09024 0.65167
|
|
202 10PX 0.00000 -0.35133 0.52254 0.00000 0.00000
|
|
203 10PY -0.31790 0.00000 0.00000 0.08937 -0.65569
|
|
204 10PZ -1.02774 0.00000 0.00000 0.04132 -0.01712
|
|
205 11PX 0.00000 -0.07405 0.09611 0.00000 0.00000
|
|
206 11PY -0.11569 0.00000 0.00000 0.01810 -0.11426
|
|
207 11PZ -0.15282 0.00000 0.00000 0.07622 -0.01230
|
|
208 12D 0 -0.00541 0.00000 0.00000 0.01354 0.00092
|
|
209 12D+1 0.00000 -0.00576 0.00598 0.00000 0.00000
|
|
210 12D-1 0.00085 0.00000 0.00000 0.01037 0.00550
|
|
211 12D+2 -0.00439 0.00000 0.00000 0.01289 -0.00460
|
|
212 12D-2 0.00000 -0.00766 0.01276 0.00000 0.00000
|
|
213 13D 0 0.04637 0.00000 0.00000 -0.05799 0.04870
|
|
214 13D+1 0.00000 0.02030 -0.00490 0.00000 0.00000
|
|
215 13D-1 -0.06986 0.00000 0.00000 -0.02377 -0.08598
|
|
216 13D+2 0.06150 0.00000 0.00000 -0.06499 0.09835
|
|
217 13D-2 0.00000 0.00652 -0.02984 0.00000 0.00000
|
|
218 14D 0 -0.16482 0.00000 0.00000 0.39209 0.10130
|
|
219 14D+1 0.00000 -0.13668 0.20841 0.00000 0.00000
|
|
220 14D-1 0.26927 0.00000 0.00000 0.03143 0.35107
|
|
221 14D+2 -0.42016 0.00000 0.00000 0.50730 -0.21795
|
|
222 14D-2 0.00000 -0.26706 0.35682 0.00000 0.00000
|
|
223 15D 0 -0.05085 0.00000 0.00000 0.03442 0.45642
|
|
224 15D+1 0.00000 -0.09054 0.19512 0.00000 0.00000
|
|
225 15D-1 -0.84735 0.00000 0.00000 0.29986 -0.36478
|
|
226 15D+2 0.25374 0.00000 0.00000 -0.15199 0.52867
|
|
227 15D-2 0.00000 -0.34463 0.45650 0.00000 0.00000
|
|
228 16F 0 -0.00097 0.00000 0.00000 -0.00879 0.00502
|
|
229 16F+1 0.00000 -0.00691 -0.00262 0.00000 0.00000
|
|
230 16F-1 -0.00233 0.00000 0.00000 0.02338 -0.00085
|
|
231 16F+2 0.01007 0.00000 0.00000 -0.00651 0.00344
|
|
232 16F-2 0.00000 -0.00825 0.01025 0.00000 0.00000
|
|
233 16F+3 0.00000 0.00547 -0.01467 0.00000 0.00000
|
|
234 16F-3 0.01202 0.00000 0.00000 0.01135 0.00899
|
|
235 17F 0 0.02061 0.00000 0.00000 0.06826 -0.03202
|
|
236 17F+1 0.00000 0.05443 0.01831 0.00000 0.00000
|
|
237 17F-1 0.03143 0.00000 0.00000 -0.23054 0.00171
|
|
238 17F+2 -0.06178 0.00000 0.00000 0.05797 -0.00659
|
|
239 17F-2 0.00000 0.08334 -0.10442 0.00000 0.00000
|
|
240 17F+3 0.00000 -0.05963 0.14094 0.00000 0.00000
|
|
241 17F-3 -0.07288 0.00000 0.00000 -0.12275 -0.04752
|
|
242 18F 0 0.14595 0.00000 0.00000 -0.08435 0.20371
|
|
243 18F+1 0.00000 0.03545 0.02447 0.00000 0.00000
|
|
244 18F-1 -0.11458 0.00000 0.00000 0.32251 0.25568
|
|
245 18F+2 0.14454 0.00000 0.00000 -0.08561 0.06686
|
|
246 18F-2 0.00000 -0.18591 0.29130 0.00000 0.00000
|
|
247 18F+3 0.00000 0.28246 -0.35695 0.00000 0.00000
|
|
248 18F-3 -0.08835 0.00000 0.00000 0.17739 0.06908
|
|
249 19G 0 0.01729 0.00000 0.00000 -0.03506 -0.01162
|
|
250 19G+1 0.00000 0.03835 0.04676 0.00000 0.00000
|
|
251 19G-1 -0.02158 0.00000 0.00000 0.01398 0.00714
|
|
252 19G+2 -0.04293 0.00000 0.00000 0.02507 0.02750
|
|
253 19G-2 0.00000 -0.04310 -0.03616 0.00000 0.00000
|
|
254 19G+3 0.00000 -0.04727 -0.03247 0.00000 0.00000
|
|
255 19G-3 0.03203 0.00000 0.00000 -0.00390 -0.04313
|
|
256 19G+4 0.01688 0.00000 0.00000 -0.00358 -0.02637
|
|
257 19G-4 0.00000 0.02999 0.01228 0.00000 0.00000
|
|
258 20G 0 -0.15082 0.00000 0.00000 0.32695 0.08705
|
|
259 20G+1 0.00000 -0.32437 -0.39993 0.00000 0.00000
|
|
260 20G-1 0.16573 0.00000 0.00000 -0.11054 -0.07477
|
|
261 20G+2 0.36222 0.00000 0.00000 -0.19047 -0.24453
|
|
262 20G-2 0.00000 0.37660 0.31341 0.00000 0.00000
|
|
263 20G+3 0.00000 0.39736 0.28959 0.00000 0.00000
|
|
264 20G-3 -0.30399 0.00000 0.00000 0.04651 0.35476
|
|
265 20G+4 -0.11256 0.00000 0.00000 0.03300 0.24462
|
|
266 20G-4 0.00000 -0.25611 -0.09114 0.00000 0.00000
|
|
267 21H 0 -0.00240 0.00000 0.00000 -0.00516 -0.00604
|
|
268 21H+1 0.00000 -0.00064 -0.00233 0.00000 0.00000
|
|
269 21H-1 -0.00004 0.00000 0.00000 -0.00817 -0.00007
|
|
270 21H+2 0.00498 0.00000 0.00000 -0.00397 -0.00372
|
|
271 21H-2 0.00000 0.00509 0.00121 0.00000 0.00000
|
|
272 21H+3 0.00000 0.00078 -0.00557 0.00000 0.00000
|
|
273 21H-3 -0.00041 0.00000 0.00000 -0.00466 -0.00525
|
|
274 21H+4 0.01159 0.00000 0.00000 -0.00633 0.00849
|
|
275 21H-4 0.00000 0.00947 -0.00879 0.00000 0.00000
|
|
276 21H+5 0.00000 -0.00461 0.00870 0.00000 0.00000
|
|
277 21H-5 0.00796 0.00000 0.00000 -0.00863 0.00787
|
|
151 152 153 154 155
|
|
(A1)--V (A2)--V (B1)--V (B2)--V (B1)--V
|
|
Eigenvalues -- 6.16966 6.17899 6.20699 6.36214 6.56983
|
|
1 1 S 1S 0.03175 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.00641 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.41069 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.90813 0.00000 0.00000 0.00000 0.00000
|
|
5 5S -1.20012 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 1.69170 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.40500 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 -0.03812 0.00000 -0.01044
|
|
9 8PY 0.00000 0.00000 0.00000 0.00109 0.00000
|
|
10 8PZ -0.00580 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.14909 0.00000 0.03700
|
|
12 9PY 0.00000 0.00000 0.00000 0.01806 0.00000
|
|
13 9PZ 0.03625 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.96175 0.00000 0.25978
|
|
15 10PY 0.00000 0.00000 0.00000 0.10692 0.00000
|
|
16 10PZ 0.26804 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 -1.57173 0.00000 -0.46205
|
|
18 11PY 0.00000 0.00000 0.00000 -0.55394 0.00000
|
|
19 11PZ -0.53970 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 -1.51463 0.00000 -0.38917
|
|
21 12PY 0.00000 0.00000 0.00000 3.19644 0.00000
|
|
22 12PZ -1.02607 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.04966 0.00000 0.02945
|
|
24 13PY 0.00000 0.00000 0.00000 0.00179 0.00000
|
|
25 13PZ -0.01994 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.16848 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.57202 0.00000 0.11521
|
|
28 14D-1 0.00000 0.00000 0.00000 -0.81244 0.00000
|
|
29 14D+2 -0.19868 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 -0.49902 0.00000 0.00000 0.00000
|
|
31 15D 0 0.67717 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 1.13009 0.00000 0.41240
|
|
33 15D-1 0.00000 0.00000 0.00000 1.69932 0.00000
|
|
34 15D+2 0.35228 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 -1.75299 0.00000 0.00000 0.00000
|
|
36 16D 0 -0.18217 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 -0.26755 0.00000 -0.09999
|
|
38 16D-1 0.00000 0.00000 0.00000 -0.40783 0.00000
|
|
39 16D+2 -0.12962 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.42445 0.00000 0.00000 0.00000
|
|
41 17D 0 -0.06333 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 -0.11520 0.00000 -0.03174
|
|
43 17D-1 0.00000 0.00000 0.00000 -0.12092 0.00000
|
|
44 17D+2 -0.06800 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.18217 0.00000 0.00000 0.00000
|
|
46 18F 0 0.26896 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 -0.02535 0.00000 0.06593
|
|
48 18F-1 0.00000 0.00000 0.00000 0.38280 0.00000
|
|
49 18F+2 0.33446 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 -0.08636 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.25729 0.00000 0.05500
|
|
52 18F-3 0.00000 0.00000 0.00000 -0.38289 0.00000
|
|
53 19F 0 -0.45203 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 -0.06106 0.00000 -0.33692
|
|
55 19F-1 0.00000 0.00000 0.00000 -2.61109 0.00000
|
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56 19F+2 -0.12824 0.00000 0.00000 0.00000 0.00000
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57 19F-2 0.00000 1.78921 0.00000 0.00000 0.00000
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58 19F+3 0.00000 0.00000 1.94285 0.00000 0.55349
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59 19F-3 0.00000 0.00000 0.00000 -0.88105 0.00000
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60 20F 0 0.26696 0.00000 0.00000 0.00000 0.00000
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61 20F+1 0.00000 0.00000 0.00687 0.00000 0.10904
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62 20F-1 0.00000 0.00000 0.00000 0.90419 0.00000
|
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63 20F+2 0.18348 0.00000 0.00000 0.00000 0.00000
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64 20F-2 0.00000 -0.73528 0.00000 0.00000 0.00000
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65 20F+3 0.00000 0.00000 -0.74258 0.00000 -0.24399
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66 20F-3 0.00000 0.00000 0.00000 0.34483 0.00000
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67 21G 0 -0.24313 0.00000 0.00000 0.00000 0.00000
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68 21G+1 0.00000 0.00000 -0.26168 0.00000 0.08895
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69 21G-1 0.00000 0.00000 0.00000 -0.11215 0.00000
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70 21G+2 -0.47748 0.00000 0.00000 0.00000 0.00000
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71 21G-2 0.00000 -0.15993 0.00000 0.00000 0.00000
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72 21G+3 0.00000 0.00000 -0.78153 0.00000 -0.10325
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73 21G-3 0.00000 0.00000 0.00000 0.20247 0.00000
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74 21G+4 -0.24651 0.00000 0.00000 0.00000 0.00000
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75 21G-4 0.00000 0.45588 0.00000 0.00000 0.00000
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76 22G 0 0.12320 0.00000 0.00000 0.00000 0.00000
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77 22G+1 0.00000 0.00000 -0.03898 0.00000 0.18683
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78 22G-1 0.00000 0.00000 0.00000 0.67411 0.00000
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79 22G+2 0.05591 0.00000 0.00000 0.00000 0.00000
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80 22G-2 0.00000 -0.21639 0.00000 0.00000 0.00000
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|
81 22G+3 0.00000 0.00000 -0.29679 0.00000 -0.09714
|
|
82 22G-3 0.00000 0.00000 0.00000 -0.28234 0.00000
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83 22G+4 -0.09416 0.00000 0.00000 0.00000 0.00000
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84 22G-4 0.00000 0.35127 0.00000 0.00000 0.00000
|
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85 23H 0 0.06521 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.33173 0.00000 -0.23168
|
|
87 23H-1 0.00000 0.00000 0.00000 0.63719 0.00000
|
|
88 23H+2 0.52776 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 -0.00071 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.34779 0.00000 0.15994
|
|
91 23H-3 0.00000 0.00000 0.00000 0.45633 0.00000
|
|
92 23H+4 0.37070 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 -0.79583 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 -0.59746 0.00000 -0.39464
|
|
95 23H-5 0.00000 0.00000 0.00000 0.13126 0.00000
|
|
96 2 O 1S -0.01785 0.00000 0.00000 -0.01659 0.00000
|
|
97 2S 0.02137 0.00000 0.00000 0.02596 0.00000
|
|
98 3S -0.09723 0.00000 0.00000 -0.06786 0.00000
|
|
99 4S 0.60922 0.00000 0.00000 0.47738 0.00000
|
|
100 5S -0.81879 0.00000 0.00000 -0.70485 0.00000
|
|
101 6S -0.52455 0.00000 0.00000 -1.23933 0.00000
|
|
102 7PX 0.00000 -0.02370 -0.02090 0.00000 0.00057
|
|
103 7PY -0.04641 0.00000 0.00000 -0.01535 0.00000
|
|
104 7PZ 0.01565 0.00000 0.00000 0.03477 0.00000
|
|
105 8PX 0.00000 -0.43551 -0.38387 0.00000 -0.06917
|
|
106 8PY -0.30737 0.00000 0.00000 0.11662 0.00000
|
|
107 8PZ -0.08233 0.00000 0.00000 0.33646 0.00000
|
|
108 9PX 0.00000 0.97621 0.84196 0.00000 0.16007
|
|
109 9PY 0.40093 0.00000 0.00000 -0.52617 0.00000
|
|
110 9PZ 0.42287 0.00000 0.00000 -0.52500 0.00000
|
|
111 10PX 0.00000 0.51848 1.07459 0.00000 0.31311
|
|
112 10PY 0.47970 0.00000 0.00000 0.02040 0.00000
|
|
113 10PZ 0.00315 0.00000 0.00000 -0.90447 0.00000
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|
114 11PX 0.00000 0.14280 0.17108 0.00000 0.02902
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|
115 11PY 0.11059 0.00000 0.00000 0.14347 0.00000
|
|
116 11PZ 0.02399 0.00000 0.00000 -0.18901 0.00000
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|
117 12D 0 0.01027 0.00000 0.00000 -0.01856 0.00000
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118 12D+1 0.00000 0.01504 0.01174 0.00000 0.00751
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119 12D-1 -0.00974 0.00000 0.00000 0.00511 0.00000
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120 12D+2 0.00411 0.00000 0.00000 -0.01042 0.00000
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121 12D-2 0.00000 -0.02462 -0.02313 0.00000 -0.00536
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122 13D 0 -0.03976 0.00000 0.00000 0.04211 0.00000
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123 13D+1 0.00000 -0.06543 -0.02745 0.00000 -0.04621
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|
124 13D-1 0.10310 0.00000 0.00000 0.04013 0.00000
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|
125 13D+2 0.03133 0.00000 0.00000 0.07199 0.00000
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|
126 13D-2 0.00000 0.08813 0.08600 0.00000 0.02420
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|
127 14D 0 0.30566 0.00000 0.00000 -0.59962 0.00000
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|
128 14D+1 0.00000 0.39044 0.38974 0.00000 0.14255
|
|
129 14D-1 -0.30416 0.00000 0.00000 0.11019 0.00000
|
|
130 14D+2 0.11002 0.00000 0.00000 -0.39616 0.00000
|
|
131 14D-2 0.00000 -0.69831 -0.65383 0.00000 -0.16765
|
|
132 15D 0 0.22544 0.00000 0.00000 -0.73969 0.00000
|
|
133 15D+1 0.00000 0.27684 0.46073 0.00000 0.08848
|
|
134 15D-1 0.07835 0.00000 0.00000 0.33972 0.00000
|
|
135 15D+2 0.16231 0.00000 0.00000 -0.28230 0.00000
|
|
136 15D-2 0.00000 -0.44614 -0.71508 0.00000 -0.22272
|
|
137 16F 0 -0.00094 0.00000 0.00000 -0.00876 0.00000
|
|
138 16F+1 0.00000 -0.00046 0.00193 0.00000 0.00217
|
|
139 16F-1 -0.01029 0.00000 0.00000 0.02143 0.00000
|
|
140 16F+2 0.01105 0.00000 0.00000 0.00616 0.00000
|
|
141 16F-2 0.00000 -0.02365 -0.00940 0.00000 -0.02880
|
|
142 16F+3 0.00000 -0.01908 -0.02516 0.00000 0.01755
|
|
143 16F-3 -0.00418 0.00000 0.00000 -0.00218 0.00000
|
|
144 17F 0 0.01110 0.00000 0.00000 0.10493 0.00000
|
|
145 17F+1 0.00000 -0.00141 -0.02035 0.00000 -0.02199
|
|
146 17F-1 0.12544 0.00000 0.00000 -0.24048 0.00000
|
|
147 17F+2 -0.06521 0.00000 0.00000 -0.04467 0.00000
|
|
148 17F-2 0.00000 0.24942 0.12878 0.00000 0.26882
|
|
149 17F+3 0.00000 0.21679 0.25639 0.00000 -0.12860
|
|
150 17F-3 0.04305 0.00000 0.00000 -0.00874 0.00000
|
|
151 18F 0 0.06660 0.00000 0.00000 -0.33712 0.00000
|
|
152 18F+1 0.00000 0.02911 0.07899 0.00000 0.07457
|
|
153 18F-1 -0.24456 0.00000 0.00000 0.78015 0.00000
|
|
154 18F+2 -0.00962 0.00000 0.00000 0.02403 0.00000
|
|
155 18F-2 0.00000 -0.46223 -0.52727 0.00000 -0.16941
|
|
156 18F+3 0.00000 -0.51727 -0.50782 0.00000 -0.14734
|
|
157 18F-3 -0.09690 0.00000 0.00000 0.20346 0.00000
|
|
158 19G 0 0.00852 0.00000 0.00000 -0.02303 0.00000
|
|
159 19G+1 0.00000 0.00701 -0.01758 0.00000 -0.04381
|
|
160 19G-1 0.02284 0.00000 0.00000 -0.00219 0.00000
|
|
161 19G+2 -0.03070 0.00000 0.00000 0.00372 0.00000
|
|
162 19G-2 0.00000 0.01782 -0.02246 0.00000 0.00019
|
|
163 19G+3 0.00000 -0.01756 0.03280 0.00000 -0.02797
|
|
164 19G-3 -0.03684 0.00000 0.00000 0.00474 0.00000
|
|
165 19G+4 0.03732 0.00000 0.00000 0.00780 0.00000
|
|
166 19G-4 0.00000 -0.01818 0.01772 0.00000 -0.04958
|
|
167 20G 0 -0.07748 0.00000 0.00000 0.21156 0.00000
|
|
168 20G+1 0.00000 -0.05811 0.15183 0.00000 0.41366
|
|
169 20G-1 -0.19995 0.00000 0.00000 0.01346 0.00000
|
|
170 20G+2 0.25756 0.00000 0.00000 -0.04104 0.00000
|
|
171 20G-2 0.00000 -0.15388 0.19484 0.00000 0.01121
|
|
172 20G+3 0.00000 0.16216 -0.29162 0.00000 0.27116
|
|
173 20G-3 0.34045 0.00000 0.00000 -0.03252 0.00000
|
|
174 20G+4 -0.33052 0.00000 0.00000 -0.05998 0.00000
|
|
175 20G-4 0.00000 0.15709 -0.16908 0.00000 0.48426
|
|
176 21H 0 -0.00239 0.00000 0.00000 0.01636 0.00000
|
|
177 21H+1 0.00000 -0.00166 -0.00662 0.00000 -0.00341
|
|
178 21H-1 0.00704 0.00000 0.00000 0.00760 0.00000
|
|
179 21H+2 -0.00454 0.00000 0.00000 0.02350 0.00000
|
|
180 21H-2 0.00000 0.00583 0.00019 0.00000 0.00402
|
|
181 21H+3 0.00000 -0.00709 -0.01220 0.00000 -0.00449
|
|
182 21H-3 0.00855 0.00000 0.00000 -0.00810 0.00000
|
|
183 21H+4 0.00128 0.00000 0.00000 0.00355 0.00000
|
|
184 21H-4 0.00000 0.01837 0.01457 0.00000 0.00755
|
|
185 21H+5 0.00000 0.01239 0.01041 0.00000 -0.00113
|
|
186 21H-5 0.00044 0.00000 0.00000 -0.00109 0.00000
|
|
187 3 O 1S -0.01785 0.00000 0.00000 0.01659 0.00000
|
|
188 2S 0.02137 0.00000 0.00000 -0.02596 0.00000
|
|
189 3S -0.09723 0.00000 0.00000 0.06786 0.00000
|
|
190 4S 0.60922 0.00000 0.00000 -0.47738 0.00000
|
|
191 5S -0.81879 0.00000 0.00000 0.70485 0.00000
|
|
192 6S -0.52455 0.00000 0.00000 1.23933 0.00000
|
|
193 7PX 0.00000 0.02370 -0.02090 0.00000 0.00057
|
|
194 7PY 0.04641 0.00000 0.00000 -0.01535 0.00000
|
|
195 7PZ 0.01565 0.00000 0.00000 -0.03477 0.00000
|
|
196 8PX 0.00000 0.43551 -0.38387 0.00000 -0.06917
|
|
197 8PY 0.30737 0.00000 0.00000 0.11662 0.00000
|
|
198 8PZ -0.08233 0.00000 0.00000 -0.33646 0.00000
|
|
199 9PX 0.00000 -0.97621 0.84196 0.00000 0.16007
|
|
200 9PY -0.40093 0.00000 0.00000 -0.52617 0.00000
|
|
201 9PZ 0.42287 0.00000 0.00000 0.52500 0.00000
|
|
202 10PX 0.00000 -0.51848 1.07459 0.00000 0.31311
|
|
203 10PY -0.47970 0.00000 0.00000 0.02040 0.00000
|
|
204 10PZ 0.00315 0.00000 0.00000 0.90447 0.00000
|
|
205 11PX 0.00000 -0.14280 0.17108 0.00000 0.02902
|
|
206 11PY -0.11059 0.00000 0.00000 0.14347 0.00000
|
|
207 11PZ 0.02399 0.00000 0.00000 0.18901 0.00000
|
|
208 12D 0 0.01027 0.00000 0.00000 0.01856 0.00000
|
|
209 12D+1 0.00000 -0.01504 0.01174 0.00000 0.00751
|
|
210 12D-1 0.00974 0.00000 0.00000 0.00511 0.00000
|
|
211 12D+2 0.00411 0.00000 0.00000 0.01042 0.00000
|
|
212 12D-2 0.00000 -0.02462 0.02313 0.00000 0.00536
|
|
213 13D 0 -0.03976 0.00000 0.00000 -0.04211 0.00000
|
|
214 13D+1 0.00000 0.06543 -0.02745 0.00000 -0.04621
|
|
215 13D-1 -0.10310 0.00000 0.00000 0.04013 0.00000
|
|
216 13D+2 0.03133 0.00000 0.00000 -0.07199 0.00000
|
|
217 13D-2 0.00000 0.08813 -0.08600 0.00000 -0.02420
|
|
218 14D 0 0.30566 0.00000 0.00000 0.59962 0.00000
|
|
219 14D+1 0.00000 -0.39044 0.38974 0.00000 0.14255
|
|
220 14D-1 0.30416 0.00000 0.00000 0.11019 0.00000
|
|
221 14D+2 0.11002 0.00000 0.00000 0.39616 0.00000
|
|
222 14D-2 0.00000 -0.69831 0.65383 0.00000 0.16765
|
|
223 15D 0 0.22544 0.00000 0.00000 0.73969 0.00000
|
|
224 15D+1 0.00000 -0.27684 0.46073 0.00000 0.08848
|
|
225 15D-1 -0.07835 0.00000 0.00000 0.33972 0.00000
|
|
226 15D+2 0.16231 0.00000 0.00000 0.28230 0.00000
|
|
227 15D-2 0.00000 -0.44614 0.71508 0.00000 0.22272
|
|
228 16F 0 -0.00094 0.00000 0.00000 0.00876 0.00000
|
|
229 16F+1 0.00000 0.00046 0.00193 0.00000 0.00217
|
|
230 16F-1 0.01029 0.00000 0.00000 0.02143 0.00000
|
|
231 16F+2 0.01105 0.00000 0.00000 -0.00616 0.00000
|
|
232 16F-2 0.00000 -0.02365 0.00940 0.00000 0.02880
|
|
233 16F+3 0.00000 0.01908 -0.02516 0.00000 0.01755
|
|
234 16F-3 0.00418 0.00000 0.00000 -0.00218 0.00000
|
|
235 17F 0 0.01110 0.00000 0.00000 -0.10493 0.00000
|
|
236 17F+1 0.00000 0.00141 -0.02035 0.00000 -0.02199
|
|
237 17F-1 -0.12544 0.00000 0.00000 -0.24048 0.00000
|
|
238 17F+2 -0.06521 0.00000 0.00000 0.04467 0.00000
|
|
239 17F-2 0.00000 0.24942 -0.12878 0.00000 -0.26882
|
|
240 17F+3 0.00000 -0.21679 0.25639 0.00000 -0.12860
|
|
241 17F-3 -0.04305 0.00000 0.00000 -0.00874 0.00000
|
|
242 18F 0 0.06660 0.00000 0.00000 0.33712 0.00000
|
|
243 18F+1 0.00000 -0.02911 0.07899 0.00000 0.07457
|
|
244 18F-1 0.24456 0.00000 0.00000 0.78015 0.00000
|
|
245 18F+2 -0.00962 0.00000 0.00000 -0.02403 0.00000
|
|
246 18F-2 0.00000 -0.46223 0.52727 0.00000 0.16941
|
|
247 18F+3 0.00000 0.51727 -0.50782 0.00000 -0.14734
|
|
248 18F-3 0.09690 0.00000 0.00000 0.20346 0.00000
|
|
249 19G 0 0.00852 0.00000 0.00000 0.02303 0.00000
|
|
250 19G+1 0.00000 -0.00701 -0.01758 0.00000 -0.04381
|
|
251 19G-1 -0.02284 0.00000 0.00000 -0.00219 0.00000
|
|
252 19G+2 -0.03070 0.00000 0.00000 -0.00372 0.00000
|
|
253 19G-2 0.00000 0.01782 0.02246 0.00000 -0.00019
|
|
254 19G+3 0.00000 0.01756 0.03280 0.00000 -0.02797
|
|
255 19G-3 0.03684 0.00000 0.00000 0.00474 0.00000
|
|
256 19G+4 0.03732 0.00000 0.00000 -0.00780 0.00000
|
|
257 19G-4 0.00000 -0.01818 -0.01772 0.00000 0.04958
|
|
258 20G 0 -0.07748 0.00000 0.00000 -0.21156 0.00000
|
|
259 20G+1 0.00000 0.05811 0.15183 0.00000 0.41366
|
|
260 20G-1 0.19995 0.00000 0.00000 0.01346 0.00000
|
|
261 20G+2 0.25756 0.00000 0.00000 0.04104 0.00000
|
|
262 20G-2 0.00000 -0.15388 -0.19484 0.00000 -0.01121
|
|
263 20G+3 0.00000 -0.16216 -0.29162 0.00000 0.27116
|
|
264 20G-3 -0.34045 0.00000 0.00000 -0.03252 0.00000
|
|
265 20G+4 -0.33052 0.00000 0.00000 0.05998 0.00000
|
|
266 20G-4 0.00000 0.15709 0.16908 0.00000 -0.48426
|
|
267 21H 0 -0.00239 0.00000 0.00000 -0.01636 0.00000
|
|
268 21H+1 0.00000 0.00166 -0.00662 0.00000 -0.00341
|
|
269 21H-1 -0.00704 0.00000 0.00000 0.00760 0.00000
|
|
270 21H+2 -0.00454 0.00000 0.00000 -0.02350 0.00000
|
|
271 21H-2 0.00000 0.00583 -0.00019 0.00000 -0.00402
|
|
272 21H+3 0.00000 0.00709 -0.01220 0.00000 -0.00449
|
|
273 21H-3 -0.00855 0.00000 0.00000 -0.00810 0.00000
|
|
274 21H+4 0.00128 0.00000 0.00000 -0.00355 0.00000
|
|
275 21H-4 0.00000 0.01837 -0.01457 0.00000 -0.00755
|
|
276 21H+5 0.00000 -0.01239 0.01041 0.00000 -0.00113
|
|
277 21H-5 -0.00044 0.00000 0.00000 -0.00109 0.00000
|
|
156 157 158 159 160
|
|
(A2)--V (A1)--V (B2)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 6.57147 6.59274 6.75487 7.04046 7.05419
|
|
1 1 S 1S 0.00000 -0.04100 0.00000 0.12216 0.00000
|
|
2 2S 0.00000 0.00832 0.00000 -0.05310 0.00000
|
|
3 3S 0.00000 -0.56756 0.00000 1.68317 0.00000
|
|
4 4S 0.00000 -1.48659 0.00000 3.88700 0.00000
|
|
5 5S 0.00000 2.50328 0.00000 -2.56216 0.00000
|
|
6 6S 0.00000 -1.93377 0.00000 -3.60659 0.00000
|
|
7 7S 0.00000 -0.49746 0.00000 -0.22173 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.03237 0.00000 0.07921
|
|
10 8PZ 0.00000 0.00470 0.00000 0.05957 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 -0.13395 0.00000 -0.27990
|
|
13 9PZ 0.00000 -0.02782 0.00000 -0.18537 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 -0.98738 0.00000 -2.24803
|
|
16 10PZ 0.00000 -0.20373 0.00000 -1.30910 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 1.82712 0.00000 6.44474
|
|
19 11PZ 0.00000 0.10013 0.00000 2.74464 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 2.32655 0.00000 -1.23317
|
|
22 12PZ 0.00000 1.05939 0.00000 1.12934 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 -0.03141 0.00000 -0.10066
|
|
25 13PZ 0.00000 -0.02367 0.00000 -0.00261 0.00000
|
|
26 14D 0 0.00000 0.20389 0.00000 -0.34992 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 -0.19476 0.00000 0.47032
|
|
29 14D+2 0.00000 0.71891 0.00000 -0.08636 0.00000
|
|
30 14D-2 -0.14612 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 -0.38787 0.00000 -0.35696 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 -0.34866 0.00000 -3.30114
|
|
34 15D+2 0.00000 -0.10716 0.00000 1.22027 0.00000
|
|
35 15D-2 0.14286 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.05713 0.00000 0.07780 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.08807 0.00000 0.46480
|
|
39 16D+2 0.00000 -0.01484 0.00000 -0.18936 0.00000
|
|
40 16D-2 -0.02231 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.06956 0.00000 -0.01672 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 17D-1 0.00000 0.00000 -0.01785 0.00000 0.15305
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44 17D+2 0.00000 0.05137 0.00000 -0.21850 0.00000
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45 17D-2 -0.02400 0.00000 0.00000 0.00000 0.00000
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48 18F-1 0.00000 0.00000 -0.37136 0.00000 0.24375
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49 18F+2 0.00000 -0.62348 0.00000 0.08632 0.00000
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50 18F-2 0.33645 0.00000 0.00000 0.00000 0.00000
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51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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52 18F-3 0.00000 0.00000 -0.25602 0.00000 0.51980
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53 19F 0 0.00000 -0.04153 0.00000 -0.43308 0.00000
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54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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55 19F-1 0.00000 0.00000 -1.12030 0.00000 0.82852
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56 19F+2 0.00000 0.05360 0.00000 -1.01781 0.00000
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57 19F-2 -0.21251 0.00000 0.00000 0.00000 0.00000
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58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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59 19F-3 0.00000 0.00000 -1.05378 0.00000 -0.48951
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60 20F 0 0.00000 -0.02821 0.00000 0.20992 0.00000
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61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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62 20F-1 0.00000 0.00000 0.34968 0.00000 -0.04491
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63 20F+2 0.00000 -0.15204 0.00000 0.31914 0.00000
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64 20F-2 0.06388 0.00000 0.00000 0.00000 0.00000
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65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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66 20F-3 0.00000 0.00000 0.30725 0.00000 -0.00883
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67 21G 0 0.00000 0.59389 0.00000 0.23365 0.00000
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68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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69 21G-1 0.00000 0.00000 0.65664 0.00000 -0.22735
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70 21G+2 0.00000 0.46079 0.00000 0.31312 0.00000
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71 21G-2 -0.58419 0.00000 0.00000 0.00000 0.00000
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72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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73 21G-3 0.00000 0.00000 0.11984 0.00000 -0.09312
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74 21G+4 0.00000 -0.00421 0.00000 0.08696 0.00000
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75 21G-4 -0.12752 0.00000 0.00000 0.00000 0.00000
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76 22G 0 0.00000 -0.06897 0.00000 -0.04189 0.00000
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77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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78 22G-1 0.00000 0.00000 0.06196 0.00000 0.16596
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79 22G+2 0.00000 -0.15207 0.00000 0.02781 0.00000
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80 22G-2 0.47364 0.00000 0.00000 0.00000 0.00000
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81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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82 22G-3 0.00000 0.00000 0.04810 0.00000 0.33783
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83 22G+4 0.00000 -0.04482 0.00000 -0.11003 0.00000
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84 22G-4 0.22610 0.00000 0.00000 0.00000 0.00000
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85 23H 0 0.00000 -0.47521 0.00000 -0.16140 0.00000
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86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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87 23H-1 0.00000 0.00000 -0.40375 0.00000 0.01632
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88 23H+2 0.00000 -0.18957 0.00000 -0.21370 0.00000
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89 23H-2 0.63459 0.00000 0.00000 0.00000 0.00000
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90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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91 23H-3 0.00000 0.00000 0.47302 0.00000 -0.10117
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92 23H+4 0.00000 -0.28530 0.00000 -0.13842 0.00000
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93 23H-4 0.12761 0.00000 0.00000 0.00000 0.00000
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94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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95 23H-5 0.00000 0.00000 0.49051 0.00000 -0.22723
|
|
96 2 O 1S 0.00000 0.00564 0.00403 0.00682 -0.00930
|
|
97 2S 0.00000 0.00604 -0.00903 0.00359 -0.01318
|
|
98 3S 0.00000 0.08172 -0.01111 0.11299 -0.20563
|
|
99 4S 0.00000 -0.37158 0.18453 -0.78109 1.35526
|
|
100 5S 0.00000 1.42128 -1.28304 1.67335 -2.14758
|
|
101 6S 0.00000 0.10402 -0.82475 1.19958 -0.80293
|
|
102 7PX -0.00058 0.00000 0.00000 0.00000 0.00000
|
|
103 7PY 0.00000 0.03037 0.01158 0.01006 -0.02502
|
|
104 7PZ 0.00000 -0.01135 0.00052 -0.00608 0.00579
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|
105 8PX 0.04903 0.00000 0.00000 0.00000 0.00000
|
|
106 8PY 0.00000 0.29356 -0.02339 0.25457 -0.46339
|
|
107 8PZ 0.00000 0.05778 0.19903 -0.08547 0.20363
|
|
108 9PX -0.14792 0.00000 0.00000 0.00000 0.00000
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|
109 9PY 0.00000 -0.74792 0.30162 -0.59704 0.96055
|
|
110 9PZ 0.00000 -0.24105 -0.60343 0.19745 -0.45406
|
|
111 10PX 0.22452 0.00000 0.00000 0.00000 0.00000
|
|
112 10PY 0.00000 0.06327 0.12813 -1.61241 2.17527
|
|
113 10PZ 0.00000 0.04386 -1.15047 0.34300 -0.48100
|
|
114 11PX 0.01591 0.00000 0.00000 0.00000 0.00000
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|
115 11PY 0.00000 0.01446 0.07074 -0.20646 0.18987
|
|
116 11PZ 0.00000 -0.01898 -0.14548 0.04424 -0.00734
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117 12D 0 0.00000 -0.00956 -0.00885 -0.00688 0.00018
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118 12D+1 -0.00501 0.00000 0.00000 0.00000 0.00000
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119 12D-1 0.00000 0.01230 0.01257 -0.01260 0.02228
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120 12D+2 0.00000 -0.00647 0.00093 -0.01474 0.01547
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121 12D-2 0.00355 0.00000 0.00000 0.00000 0.00000
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122 13D 0 0.00000 0.05200 0.02846 0.03134 0.05206
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123 13D+1 0.01876 0.00000 0.00000 0.00000 0.00000
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124 13D-1 0.00000 -0.11966 -0.07030 0.07153 -0.12140
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125 13D+2 0.00000 0.01513 -0.04266 0.07449 -0.03264
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126 13D-2 -0.04004 0.00000 0.00000 0.00000 0.00000
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|
127 14D 0 0.00000 -0.29185 -0.25826 -0.20318 0.15141
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128 14D+1 -0.13407 0.00000 0.00000 0.00000 0.00000
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129 14D-1 0.00000 0.22616 0.46273 -0.22560 0.50162
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130 14D+2 0.00000 -0.18336 0.03733 -0.33664 0.50812
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|
131 14D-2 0.06113 0.00000 0.00000 0.00000 0.00000
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|
132 15D 0 0.00000 -0.07335 -0.45777 -0.34795 0.58088
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133 15D+1 -0.12240 0.00000 0.00000 0.00000 0.00000
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|
134 15D-1 0.00000 -0.00142 0.45663 -0.31981 0.69334
|
|
135 15D+2 0.00000 0.18005 -0.23671 -0.60213 1.02648
|
|
136 15D-2 -0.18419 0.00000 0.00000 0.00000 0.00000
|
|
137 16F 0 0.00000 0.00320 0.00237 -0.03307 0.00190
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|
138 16F+1 -0.01203 0.00000 0.00000 0.00000 0.00000
|
|
139 16F-1 0.00000 0.00674 0.02173 -0.00558 0.00262
|
|
140 16F+2 0.00000 0.01811 0.00038 -0.03203 0.06535
|
|
141 16F-2 0.00659 0.00000 0.00000 0.00000 0.00000
|
|
142 16F+3 -0.00225 0.00000 0.00000 0.00000 0.00000
|
|
143 16F-3 0.00000 0.02667 -0.00426 0.03257 -0.01513
|
|
144 17F 0 0.00000 -0.02895 -0.03014 0.33042 -0.06128
|
|
145 17F+1 0.11578 0.00000 0.00000 0.00000 0.00000
|
|
146 17F-1 0.00000 -0.10263 -0.23594 0.03231 -0.03806
|
|
147 17F+2 0.00000 -0.17622 -0.02821 0.32692 -0.66202
|
|
148 17F-2 -0.07426 0.00000 0.00000 0.00000 0.00000
|
|
149 17F+3 0.00736 0.00000 0.00000 0.00000 0.00000
|
|
150 17F-3 0.00000 -0.24005 0.04091 -0.33060 0.18572
|
|
151 18F 0 0.00000 0.00453 -0.02254 -0.25989 0.35339
|
|
152 18F+1 -0.11648 0.00000 0.00000 0.00000 0.00000
|
|
153 18F-1 0.00000 0.21609 0.43813 0.16743 -0.14858
|
|
154 18F+2 0.00000 0.04102 0.24232 -0.27537 0.68117
|
|
155 18F-2 0.20275 0.00000 0.00000 0.00000 0.00000
|
|
156 18F+3 -0.11704 0.00000 0.00000 0.00000 0.00000
|
|
157 18F-3 0.00000 0.02461 0.16093 0.35467 -0.47118
|
|
158 19G 0 0.00000 -0.04309 0.04472 -0.02394 -0.00177
|
|
159 19G+1 -0.05977 0.00000 0.00000 0.00000 0.00000
|
|
160 19G-1 0.00000 -0.00517 0.00226 0.01612 0.00618
|
|
161 19G+2 0.00000 0.00936 -0.02303 -0.01833 0.01408
|
|
162 19G-2 0.01546 0.00000 0.00000 0.00000 0.00000
|
|
163 19G+3 -0.01753 0.00000 0.00000 0.00000 0.00000
|
|
164 19G-3 0.00000 -0.03756 0.02662 0.01799 -0.01200
|
|
165 19G+4 0.00000 0.02993 -0.03695 0.00156 -0.00377
|
|
166 19G-4 -0.02810 0.00000 0.00000 0.00000 0.00000
|
|
167 20G 0 0.00000 0.40897 -0.42744 0.26004 0.00585
|
|
168 20G+1 0.56495 0.00000 0.00000 0.00000 0.00000
|
|
169 20G-1 0.00000 0.06470 -0.02568 -0.18003 -0.05138
|
|
170 20G+2 0.00000 -0.08700 0.23013 0.20497 -0.16311
|
|
171 20G-2 -0.15379 0.00000 0.00000 0.00000 0.00000
|
|
172 20G+3 0.16169 0.00000 0.00000 0.00000 0.00000
|
|
173 20G-3 0.00000 0.36116 -0.26187 -0.21510 0.14495
|
|
174 20G+4 0.00000 -0.29067 0.35251 -0.03098 0.04727
|
|
175 20G-4 0.25239 0.00000 0.00000 0.00000 0.00000
|
|
176 21H 0 0.00000 0.00064 0.01147 0.00389 -0.00593
|
|
177 21H+1 -0.00159 0.00000 0.00000 0.00000 0.00000
|
|
178 21H-1 0.00000 -0.00081 -0.01056 0.01183 -0.00619
|
|
179 21H+2 0.00000 0.00177 0.00495 0.01012 -0.00493
|
|
180 21H-2 0.01118 0.00000 0.00000 0.00000 0.00000
|
|
181 21H+3 0.00944 0.00000 0.00000 0.00000 0.00000
|
|
182 21H-3 0.00000 -0.00664 -0.00229 0.00480 -0.00861
|
|
183 21H+4 0.00000 -0.00612 -0.00228 0.01083 -0.01290
|
|
184 21H-4 -0.00296 0.00000 0.00000 0.00000 0.00000
|
|
185 21H+5 0.00086 0.00000 0.00000 0.00000 0.00000
|
|
186 21H-5 0.00000 -0.00173 0.00421 -0.00517 0.00702
|
|
187 3 O 1S 0.00000 0.00564 -0.00403 0.00682 0.00930
|
|
188 2S 0.00000 0.00604 0.00903 0.00359 0.01318
|
|
189 3S 0.00000 0.08172 0.01111 0.11299 0.20563
|
|
190 4S 0.00000 -0.37158 -0.18453 -0.78109 -1.35526
|
|
191 5S 0.00000 1.42128 1.28304 1.67335 2.14758
|
|
192 6S 0.00000 0.10402 0.82475 1.19958 0.80293
|
|
193 7PX 0.00058 0.00000 0.00000 0.00000 0.00000
|
|
194 7PY 0.00000 -0.03037 0.01158 -0.01006 -0.02502
|
|
195 7PZ 0.00000 -0.01135 -0.00052 -0.00608 -0.00579
|
|
196 8PX -0.04903 0.00000 0.00000 0.00000 0.00000
|
|
197 8PY 0.00000 -0.29356 -0.02339 -0.25457 -0.46339
|
|
198 8PZ 0.00000 0.05778 -0.19903 -0.08547 -0.20363
|
|
199 9PX 0.14792 0.00000 0.00000 0.00000 0.00000
|
|
200 9PY 0.00000 0.74792 0.30162 0.59704 0.96055
|
|
201 9PZ 0.00000 -0.24105 0.60343 0.19745 0.45406
|
|
202 10PX -0.22452 0.00000 0.00000 0.00000 0.00000
|
|
203 10PY 0.00000 -0.06327 0.12813 1.61241 2.17527
|
|
204 10PZ 0.00000 0.04386 1.15047 0.34300 0.48100
|
|
205 11PX -0.01591 0.00000 0.00000 0.00000 0.00000
|
|
206 11PY 0.00000 -0.01446 0.07074 0.20646 0.18987
|
|
207 11PZ 0.00000 -0.01898 0.14548 0.04424 0.00734
|
|
208 12D 0 0.00000 -0.00956 0.00885 -0.00688 -0.00018
|
|
209 12D+1 0.00501 0.00000 0.00000 0.00000 0.00000
|
|
210 12D-1 0.00000 -0.01230 0.01257 0.01260 0.02228
|
|
211 12D+2 0.00000 -0.00647 -0.00093 -0.01474 -0.01547
|
|
212 12D-2 0.00355 0.00000 0.00000 0.00000 0.00000
|
|
213 13D 0 0.00000 0.05200 -0.02846 0.03134 -0.05206
|
|
214 13D+1 -0.01876 0.00000 0.00000 0.00000 0.00000
|
|
215 13D-1 0.00000 0.11966 -0.07030 -0.07153 -0.12140
|
|
216 13D+2 0.00000 0.01513 0.04266 0.07449 0.03264
|
|
217 13D-2 -0.04004 0.00000 0.00000 0.00000 0.00000
|
|
218 14D 0 0.00000 -0.29185 0.25826 -0.20318 -0.15141
|
|
219 14D+1 0.13407 0.00000 0.00000 0.00000 0.00000
|
|
220 14D-1 0.00000 -0.22616 0.46273 0.22560 0.50162
|
|
221 14D+2 0.00000 -0.18336 -0.03733 -0.33664 -0.50812
|
|
222 14D-2 0.06113 0.00000 0.00000 0.00000 0.00000
|
|
223 15D 0 0.00000 -0.07335 0.45777 -0.34795 -0.58088
|
|
224 15D+1 0.12240 0.00000 0.00000 0.00000 0.00000
|
|
225 15D-1 0.00000 0.00142 0.45663 0.31981 0.69334
|
|
226 15D+2 0.00000 0.18005 0.23671 -0.60213 -1.02648
|
|
227 15D-2 -0.18419 0.00000 0.00000 0.00000 0.00000
|
|
228 16F 0 0.00000 0.00320 -0.00237 -0.03307 -0.00190
|
|
229 16F+1 0.01203 0.00000 0.00000 0.00000 0.00000
|
|
230 16F-1 0.00000 -0.00674 0.02173 0.00558 0.00262
|
|
231 16F+2 0.00000 0.01811 -0.00038 -0.03203 -0.06535
|
|
232 16F-2 0.00659 0.00000 0.00000 0.00000 0.00000
|
|
233 16F+3 0.00225 0.00000 0.00000 0.00000 0.00000
|
|
234 16F-3 0.00000 -0.02667 -0.00426 -0.03257 -0.01513
|
|
235 17F 0 0.00000 -0.02895 0.03014 0.33042 0.06128
|
|
236 17F+1 -0.11578 0.00000 0.00000 0.00000 0.00000
|
|
237 17F-1 0.00000 0.10263 -0.23594 -0.03231 -0.03806
|
|
238 17F+2 0.00000 -0.17622 0.02821 0.32692 0.66202
|
|
239 17F-2 -0.07426 0.00000 0.00000 0.00000 0.00000
|
|
240 17F+3 -0.00736 0.00000 0.00000 0.00000 0.00000
|
|
241 17F-3 0.00000 0.24005 0.04091 0.33060 0.18572
|
|
242 18F 0 0.00000 0.00453 0.02254 -0.25989 -0.35339
|
|
243 18F+1 0.11648 0.00000 0.00000 0.00000 0.00000
|
|
244 18F-1 0.00000 -0.21609 0.43813 -0.16743 -0.14858
|
|
245 18F+2 0.00000 0.04102 -0.24232 -0.27537 -0.68117
|
|
246 18F-2 0.20275 0.00000 0.00000 0.00000 0.00000
|
|
247 18F+3 0.11704 0.00000 0.00000 0.00000 0.00000
|
|
248 18F-3 0.00000 -0.02461 0.16093 -0.35467 -0.47118
|
|
249 19G 0 0.00000 -0.04309 -0.04472 -0.02394 0.00177
|
|
250 19G+1 0.05977 0.00000 0.00000 0.00000 0.00000
|
|
251 19G-1 0.00000 0.00517 0.00226 -0.01612 0.00618
|
|
252 19G+2 0.00000 0.00936 0.02303 -0.01833 -0.01408
|
|
253 19G-2 0.01546 0.00000 0.00000 0.00000 0.00000
|
|
254 19G+3 0.01753 0.00000 0.00000 0.00000 0.00000
|
|
255 19G-3 0.00000 0.03756 0.02662 -0.01799 -0.01200
|
|
256 19G+4 0.00000 0.02993 0.03695 0.00156 0.00377
|
|
257 19G-4 -0.02810 0.00000 0.00000 0.00000 0.00000
|
|
258 20G 0 0.00000 0.40897 0.42744 0.26004 -0.00585
|
|
259 20G+1 -0.56495 0.00000 0.00000 0.00000 0.00000
|
|
260 20G-1 0.00000 -0.06470 -0.02568 0.18003 -0.05138
|
|
261 20G+2 0.00000 -0.08700 -0.23013 0.20497 0.16311
|
|
262 20G-2 -0.15379 0.00000 0.00000 0.00000 0.00000
|
|
263 20G+3 -0.16169 0.00000 0.00000 0.00000 0.00000
|
|
264 20G-3 0.00000 -0.36116 -0.26187 0.21510 0.14495
|
|
265 20G+4 0.00000 -0.29067 -0.35251 -0.03098 -0.04727
|
|
266 20G-4 0.25239 0.00000 0.00000 0.00000 0.00000
|
|
267 21H 0 0.00000 0.00064 -0.01147 0.00389 0.00593
|
|
268 21H+1 0.00159 0.00000 0.00000 0.00000 0.00000
|
|
269 21H-1 0.00000 0.00081 -0.01056 -0.01183 -0.00619
|
|
270 21H+2 0.00000 0.00177 -0.00495 0.01012 0.00493
|
|
271 21H-2 0.01118 0.00000 0.00000 0.00000 0.00000
|
|
272 21H+3 -0.00944 0.00000 0.00000 0.00000 0.00000
|
|
273 21H-3 0.00000 0.00664 -0.00229 -0.00480 -0.00861
|
|
274 21H+4 0.00000 -0.00612 0.00228 0.01083 0.01290
|
|
275 21H-4 -0.00296 0.00000 0.00000 0.00000 0.00000
|
|
276 21H+5 -0.00086 0.00000 0.00000 0.00000 0.00000
|
|
277 21H-5 0.00000 0.00173 0.00421 0.00517 0.00702
|
|
161 162 163 164 165
|
|
(A2)--V (B2)--V (B1)--V (A1)--V (A1)--V
|
|
Eigenvalues -- 7.12367 7.13749 7.16282 7.18126 7.23453
|
|
1 1 S 1S 0.00000 0.00000 0.00000 -0.00698 -0.07439
|
|
2 2S 0.00000 0.00000 0.00000 -0.00788 0.00934
|
|
3 3S 0.00000 0.00000 0.00000 -0.13525 -1.11080
|
|
4 4S 0.00000 0.00000 0.00000 -0.57975 -3.11839
|
|
5 5S 0.00000 0.00000 0.00000 0.94798 3.91454
|
|
6 6S 0.00000 0.00000 0.00000 0.76765 1.07255
|
|
7 7S 0.00000 0.00000 0.00000 0.16130 -0.42693
|
|
8 8PX 0.00000 0.00000 0.00075 0.00000 0.00000
|
|
9 8PY 0.00000 0.04162 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00738 0.00134
|
|
11 9PX 0.00000 0.00000 0.00961 0.00000 0.00000
|
|
12 9PY 0.00000 -0.12953 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 -0.01971 -0.01609
|
|
14 10PX 0.00000 0.00000 0.08942 0.00000 0.00000
|
|
15 10PY 0.00000 -0.88722 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 -0.05613 -0.06475
|
|
17 11PX 0.00000 0.00000 -0.24989 0.00000 0.00000
|
|
18 11PY 0.00000 2.02365 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 -0.33443 -0.72268
|
|
20 12PX 0.00000 0.00000 0.10139 0.00000 0.00000
|
|
21 12PY 0.00000 -1.00267 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 -0.19888 1.54897
|
|
23 13PX 0.00000 0.00000 0.00508 0.00000 0.00000
|
|
24 13PY 0.00000 -0.14513 0.00000 0.00000 0.00000
|
|
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26 14D 0 0.00000 0.00000 0.00000 0.11719 -0.69231
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27 14D+1 0.00000 0.00000 -0.07352 0.00000 0.00000
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28 14D-1 0.00000 1.07800 0.00000 0.00000 0.00000
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29 14D+2 0.00000 0.00000 0.00000 0.06868 0.14424
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30 14D-2 -0.09477 0.00000 0.00000 0.00000 0.00000
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31 15D 0 0.00000 0.00000 0.00000 -0.26683 -1.59607
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32 15D+1 0.00000 0.00000 0.16787 0.00000 0.00000
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33 15D-1 0.00000 -0.55070 0.00000 0.00000 0.00000
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34 15D+2 0.00000 0.00000 0.00000 -0.32868 -1.46784
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35 15D-2 0.26549 0.00000 0.00000 0.00000 0.00000
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37 16D+1 0.00000 0.00000 -0.04193 0.00000 0.00000
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38 16D-1 0.00000 0.10373 0.00000 0.00000 0.00000
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39 16D+2 0.00000 0.00000 0.00000 -0.01824 0.14128
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40 16D-2 -0.05254 0.00000 0.00000 0.00000 0.00000
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41 17D 0 0.00000 0.00000 0.00000 0.00407 0.05827
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42 17D+1 0.00000 0.00000 0.02019 0.00000 0.00000
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43 17D-1 0.00000 0.07861 0.00000 0.00000 0.00000
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44 17D+2 0.00000 0.00000 0.00000 -0.03800 -0.01623
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45 17D-2 0.01206 0.00000 0.00000 0.00000 0.00000
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47 18F+1 0.00000 0.00000 0.11433 0.00000 0.00000
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48 18F-1 0.00000 -0.56743 0.00000 0.00000 0.00000
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49 18F+2 0.00000 0.00000 0.00000 0.04656 -0.56181
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50 18F-2 0.17910 0.00000 0.00000 0.00000 0.00000
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51 18F+3 0.00000 0.00000 -0.14176 0.00000 0.00000
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52 18F-3 0.00000 0.18598 0.00000 0.00000 0.00000
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53 19F 0 0.00000 0.00000 0.00000 0.19134 0.70858
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54 19F+1 0.00000 0.00000 -0.04005 0.00000 0.00000
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55 19F-1 0.00000 0.03006 0.00000 0.00000 0.00000
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56 19F+2 0.00000 0.00000 0.00000 0.05683 0.13403
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57 19F-2 -0.23266 0.00000 0.00000 0.00000 0.00000
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58 19F+3 0.00000 0.00000 0.08253 0.00000 0.00000
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59 19F-3 0.00000 -0.19760 0.00000 0.00000 0.00000
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60 20F 0 0.00000 0.00000 0.00000 0.03269 0.01552
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61 20F+1 0.00000 0.00000 -0.00090 0.00000 0.00000
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62 20F-1 0.00000 -0.08503 0.00000 0.00000 0.00000
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63 20F+2 0.00000 0.00000 0.00000 0.09868 0.10651
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64 20F-2 0.00147 0.00000 0.00000 0.00000 0.00000
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65 20F+3 0.00000 0.00000 0.03733 0.00000 0.00000
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66 20F-3 0.00000 0.04369 0.00000 0.00000 0.00000
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67 21G 0 0.00000 0.00000 0.00000 0.26122 0.30382
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68 21G+1 0.00000 0.00000 -0.21606 0.00000 0.00000
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69 21G-1 0.00000 0.07790 0.00000 0.00000 0.00000
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70 21G+2 0.00000 0.00000 0.00000 -0.04006 0.52210
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71 21G-2 0.00327 0.00000 0.00000 0.00000 0.00000
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72 21G+3 0.00000 0.00000 -0.04378 0.00000 0.00000
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73 21G-3 0.00000 -0.01511 0.00000 0.00000 0.00000
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74 21G+4 0.00000 0.00000 0.00000 -0.17134 0.05728
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75 21G-4 -0.13636 0.00000 0.00000 0.00000 0.00000
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76 22G 0 0.00000 0.00000 0.00000 -0.19933 -0.18068
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77 22G+1 0.00000 0.00000 0.09319 0.00000 0.00000
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78 22G-1 0.00000 0.00516 0.00000 0.00000 0.00000
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79 22G+2 0.00000 0.00000 0.00000 0.03166 0.05009
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80 22G-2 0.08902 0.00000 0.00000 0.00000 0.00000
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81 22G+3 0.00000 0.00000 -0.08962 0.00000 0.00000
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82 22G-3 0.00000 -0.01408 0.00000 0.00000 0.00000
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83 22G+4 0.00000 0.00000 0.00000 0.04376 -0.19667
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84 22G-4 0.01876 0.00000 0.00000 0.00000 0.00000
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85 23H 0 0.00000 0.00000 0.00000 -0.16365 -0.33354
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86 23H+1 0.00000 0.00000 0.06870 0.00000 0.00000
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87 23H-1 0.00000 0.12953 0.00000 0.00000 0.00000
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88 23H+2 0.00000 0.00000 0.00000 -0.09020 -0.44591
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89 23H-2 -0.01666 0.00000 0.00000 0.00000 0.00000
|
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90 23H+3 0.00000 0.00000 -0.03309 0.00000 0.00000
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|
91 23H-3 0.00000 0.02724 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 -0.02747 0.26765
|
|
93 23H-4 0.05517 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.01114 0.00000 0.00000
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|
95 23H-5 0.00000 -0.15554 0.00000 0.00000 0.00000
|
|
96 2 O 1S 0.00000 -0.00054 0.00000 -0.00363 -0.00816
|
|
97 2S 0.00000 -0.01885 0.00000 0.01117 0.00518
|
|
98 3S 0.00000 -0.08327 0.00000 -0.00528 -0.08038
|
|
99 4S 0.00000 0.24765 0.00000 0.21639 0.57388
|
|
100 5S 0.00000 -0.00465 0.00000 -0.21259 -0.30088
|
|
101 6S 0.00000 0.29515 0.00000 -0.52691 -0.67098
|
|
102 7PX 0.00708 0.00000 -0.00763 0.00000 0.00000
|
|
103 7PY 0.00000 -0.00858 0.00000 -0.00230 -0.01512
|
|
104 7PZ 0.00000 0.00369 0.00000 -0.00003 0.01186
|
|
105 8PX 0.05393 0.00000 -0.04904 0.00000 0.00000
|
|
106 8PY 0.00000 -0.09999 0.00000 -0.01755 -0.08290
|
|
107 8PZ 0.00000 0.03464 0.00000 0.05003 0.15101
|
|
108 9PX -0.13748 0.00000 0.11450 0.00000 0.00000
|
|
109 9PY 0.00000 0.18869 0.00000 -0.04442 0.00948
|
|
110 9PZ 0.00000 0.00484 0.00000 -0.09969 -0.20458
|
|
111 10PX 0.03517 0.00000 -0.06686 0.00000 0.00000
|
|
112 10PY 0.00000 -0.01321 0.00000 0.52671 0.46861
|
|
113 10PZ 0.00000 -0.61965 0.00000 -0.23758 -1.53955
|
|
114 11PX 0.00084 0.00000 -0.00203 0.00000 0.00000
|
|
115 11PY 0.00000 -0.00033 0.00000 0.08464 0.08868
|
|
116 11PZ 0.00000 -0.04246 0.00000 -0.02610 -0.25614
|
|
117 12D 0 0.00000 0.00072 0.00000 -0.00615 -0.01267
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|
118 12D+1 0.00249 0.00000 -0.00404 0.00000 0.00000
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|
119 12D-1 0.00000 0.00110 0.00000 0.00151 -0.00407
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120 12D+2 0.00000 0.00709 0.00000 0.00136 0.00873
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|
121 12D-2 0.00052 0.00000 0.00162 0.00000 0.00000
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122 13D 0 0.00000 -0.00573 0.00000 0.06929 0.11325
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|
123 13D+1 -0.03703 0.00000 0.05442 0.00000 0.00000
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|
124 13D-1 0.00000 0.02768 0.00000 0.01546 0.16374
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125 13D+2 0.00000 -0.05403 0.00000 -0.00522 -0.08928
|
|
126 13D-2 0.01688 0.00000 -0.03539 0.00000 0.00000
|
|
127 14D 0 0.00000 0.01814 0.00000 -0.08221 -0.25188
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|
128 14D+1 -0.01526 0.00000 -0.00912 0.00000 0.00000
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|
129 14D-1 0.00000 0.05467 0.00000 0.09767 0.17786
|
|
130 14D+2 0.00000 0.08479 0.00000 0.01172 0.00644
|
|
131 14D-2 0.05274 0.00000 -0.01136 0.00000 0.00000
|
|
132 15D 0 0.00000 -0.15926 0.00000 0.05365 -0.46933
|
|
133 15D+1 -0.04928 0.00000 0.03331 0.00000 0.00000
|
|
134 15D-1 0.00000 0.39369 0.00000 0.23089 1.12258
|
|
135 15D+2 0.00000 0.07789 0.00000 0.19996 0.06731
|
|
136 15D-2 0.04964 0.00000 -0.03056 0.00000 0.00000
|
|
137 16F 0 0.00000 0.05243 0.00000 0.04927 -0.04612
|
|
138 16F+1 -0.06150 0.00000 -0.09172 0.00000 0.00000
|
|
139 16F-1 0.00000 0.03950 0.00000 0.04003 0.01289
|
|
140 16F+2 0.00000 -0.05422 0.00000 -0.06360 0.02610
|
|
141 16F-2 -0.06287 0.00000 -0.04257 0.00000 0.00000
|
|
142 16F+3 0.06016 0.00000 0.03066 0.00000 0.00000
|
|
143 16F-3 0.00000 -0.05280 0.00000 -0.04772 -0.03244
|
|
144 17F 0 0.00000 -0.48005 0.00000 -0.44664 0.43974
|
|
145 17F+1 0.55626 0.00000 0.83577 0.00000 0.00000
|
|
146 17F-1 0.00000 -0.35480 0.00000 -0.38482 -0.16129
|
|
147 17F+2 0.00000 0.47834 0.00000 0.56921 -0.25841
|
|
148 17F-2 0.56608 0.00000 0.38345 0.00000 0.00000
|
|
149 17F+3 -0.54936 0.00000 -0.27961 0.00000 0.00000
|
|
150 17F-3 0.00000 0.49387 0.00000 0.43735 0.30913
|
|
151 18F 0 0.00000 0.30554 0.00000 0.37846 0.02676
|
|
152 18F+1 -0.29790 0.00000 -0.46102 0.00000 0.00000
|
|
153 18F-1 0.00000 0.27307 0.00000 0.28989 0.56795
|
|
154 18F+2 0.00000 -0.20530 0.00000 -0.20897 0.49093
|
|
155 18F-2 -0.23060 0.00000 -0.28485 0.00000 0.00000
|
|
156 18F+3 0.37341 0.00000 0.10918 0.00000 0.00000
|
|
157 18F-3 0.00000 -0.26776 0.00000 -0.27972 0.02535
|
|
158 19G 0 0.00000 -0.00963 0.00000 -0.02367 -0.02885
|
|
159 19G+1 0.00371 0.00000 0.01374 0.00000 0.00000
|
|
160 19G-1 0.00000 -0.01015 0.00000 0.01477 0.02002
|
|
161 19G+2 0.00000 0.00676 0.00000 -0.00443 -0.02457
|
|
162 19G-2 0.00299 0.00000 -0.00540 0.00000 0.00000
|
|
163 19G+3 -0.00183 0.00000 0.01356 0.00000 0.00000
|
|
164 19G-3 0.00000 -0.02106 0.00000 -0.00376 -0.00482
|
|
165 19G+4 0.00000 -0.00324 0.00000 0.00786 -0.03327
|
|
166 19G-4 0.01570 0.00000 0.00168 0.00000 0.00000
|
|
167 20G 0 0.00000 0.08425 0.00000 0.24150 0.30361
|
|
168 20G+1 -0.02650 0.00000 -0.13158 0.00000 0.00000
|
|
169 20G-1 0.00000 0.10859 0.00000 -0.15252 -0.20175
|
|
170 20G+2 0.00000 -0.07420 0.00000 0.05173 0.26276
|
|
171 20G-2 -0.02873 0.00000 0.04893 0.00000 0.00000
|
|
172 20G+3 0.02768 0.00000 -0.13686 0.00000 0.00000
|
|
173 20G-3 0.00000 0.21954 0.00000 0.03705 0.06556
|
|
174 20G+4 0.00000 0.05062 0.00000 -0.07192 0.36442
|
|
175 20G-4 -0.14972 0.00000 -0.01663 0.00000 0.00000
|
|
176 21H 0 0.00000 -0.00319 0.00000 0.00118 0.00542
|
|
177 21H+1 0.00090 0.00000 -0.00054 0.00000 0.00000
|
|
178 21H-1 0.00000 -0.00076 0.00000 0.00277 -0.00354
|
|
179 21H+2 0.00000 -0.00177 0.00000 0.00102 0.00498
|
|
180 21H-2 -0.00092 0.00000 -0.00398 0.00000 0.00000
|
|
181 21H+3 0.00367 0.00000 -0.00079 0.00000 0.00000
|
|
182 21H-3 0.00000 -0.00642 0.00000 -0.00323 -0.00886
|
|
183 21H+4 0.00000 -0.00508 0.00000 -0.00145 -0.00711
|
|
184 21H-4 -0.00080 0.00000 -0.00042 0.00000 0.00000
|
|
185 21H+5 0.00176 0.00000 0.00158 0.00000 0.00000
|
|
186 21H-5 0.00000 0.00119 0.00000 -0.00161 0.00341
|
|
187 3 O 1S 0.00000 0.00054 0.00000 -0.00363 -0.00816
|
|
188 2S 0.00000 0.01885 0.00000 0.01117 0.00518
|
|
189 3S 0.00000 0.08327 0.00000 -0.00528 -0.08038
|
|
190 4S 0.00000 -0.24765 0.00000 0.21639 0.57388
|
|
191 5S 0.00000 0.00465 0.00000 -0.21259 -0.30088
|
|
192 6S 0.00000 -0.29515 0.00000 -0.52691 -0.67098
|
|
193 7PX -0.00708 0.00000 -0.00763 0.00000 0.00000
|
|
194 7PY 0.00000 -0.00858 0.00000 0.00230 0.01512
|
|
195 7PZ 0.00000 -0.00369 0.00000 -0.00003 0.01186
|
|
196 8PX -0.05393 0.00000 -0.04904 0.00000 0.00000
|
|
197 8PY 0.00000 -0.09999 0.00000 0.01755 0.08290
|
|
198 8PZ 0.00000 -0.03464 0.00000 0.05003 0.15101
|
|
199 9PX 0.13748 0.00000 0.11450 0.00000 0.00000
|
|
200 9PY 0.00000 0.18869 0.00000 0.04442 -0.00948
|
|
201 9PZ 0.00000 -0.00484 0.00000 -0.09969 -0.20458
|
|
202 10PX -0.03517 0.00000 -0.06686 0.00000 0.00000
|
|
203 10PY 0.00000 -0.01321 0.00000 -0.52671 -0.46861
|
|
204 10PZ 0.00000 0.61965 0.00000 -0.23758 -1.53955
|
|
205 11PX -0.00084 0.00000 -0.00203 0.00000 0.00000
|
|
206 11PY 0.00000 -0.00033 0.00000 -0.08464 -0.08868
|
|
207 11PZ 0.00000 0.04246 0.00000 -0.02610 -0.25614
|
|
208 12D 0 0.00000 -0.00072 0.00000 -0.00615 -0.01267
|
|
209 12D+1 -0.00249 0.00000 -0.00404 0.00000 0.00000
|
|
210 12D-1 0.00000 0.00110 0.00000 -0.00151 0.00407
|
|
211 12D+2 0.00000 -0.00709 0.00000 0.00136 0.00873
|
|
212 12D-2 0.00052 0.00000 -0.00162 0.00000 0.00000
|
|
213 13D 0 0.00000 0.00573 0.00000 0.06929 0.11325
|
|
214 13D+1 0.03703 0.00000 0.05442 0.00000 0.00000
|
|
215 13D-1 0.00000 0.02768 0.00000 -0.01546 -0.16374
|
|
216 13D+2 0.00000 0.05403 0.00000 -0.00522 -0.08928
|
|
217 13D-2 0.01688 0.00000 0.03539 0.00000 0.00000
|
|
218 14D 0 0.00000 -0.01814 0.00000 -0.08221 -0.25188
|
|
219 14D+1 0.01526 0.00000 -0.00912 0.00000 0.00000
|
|
220 14D-1 0.00000 0.05467 0.00000 -0.09767 -0.17786
|
|
221 14D+2 0.00000 -0.08479 0.00000 0.01172 0.00644
|
|
222 14D-2 0.05274 0.00000 0.01136 0.00000 0.00000
|
|
223 15D 0 0.00000 0.15926 0.00000 0.05365 -0.46933
|
|
224 15D+1 0.04928 0.00000 0.03331 0.00000 0.00000
|
|
225 15D-1 0.00000 0.39369 0.00000 -0.23089 -1.12258
|
|
226 15D+2 0.00000 -0.07789 0.00000 0.19996 0.06731
|
|
227 15D-2 0.04964 0.00000 0.03056 0.00000 0.00000
|
|
228 16F 0 0.00000 -0.05243 0.00000 0.04927 -0.04612
|
|
229 16F+1 0.06150 0.00000 -0.09172 0.00000 0.00000
|
|
230 16F-1 0.00000 0.03950 0.00000 -0.04003 -0.01289
|
|
231 16F+2 0.00000 0.05422 0.00000 -0.06360 0.02610
|
|
232 16F-2 -0.06287 0.00000 0.04257 0.00000 0.00000
|
|
233 16F+3 -0.06016 0.00000 0.03066 0.00000 0.00000
|
|
234 16F-3 0.00000 -0.05280 0.00000 0.04772 0.03244
|
|
235 17F 0 0.00000 0.48005 0.00000 -0.44664 0.43974
|
|
236 17F+1 -0.55626 0.00000 0.83577 0.00000 0.00000
|
|
237 17F-1 0.00000 -0.35480 0.00000 0.38482 0.16129
|
|
238 17F+2 0.00000 -0.47834 0.00000 0.56921 -0.25841
|
|
239 17F-2 0.56608 0.00000 -0.38345 0.00000 0.00000
|
|
240 17F+3 0.54936 0.00000 -0.27961 0.00000 0.00000
|
|
241 17F-3 0.00000 0.49387 0.00000 -0.43735 -0.30913
|
|
242 18F 0 0.00000 -0.30554 0.00000 0.37846 0.02676
|
|
243 18F+1 0.29790 0.00000 -0.46102 0.00000 0.00000
|
|
244 18F-1 0.00000 0.27307 0.00000 -0.28989 -0.56795
|
|
245 18F+2 0.00000 0.20530 0.00000 -0.20897 0.49093
|
|
246 18F-2 -0.23060 0.00000 0.28485 0.00000 0.00000
|
|
247 18F+3 -0.37341 0.00000 0.10918 0.00000 0.00000
|
|
248 18F-3 0.00000 -0.26776 0.00000 0.27972 -0.02535
|
|
249 19G 0 0.00000 0.00963 0.00000 -0.02367 -0.02885
|
|
250 19G+1 -0.00371 0.00000 0.01374 0.00000 0.00000
|
|
251 19G-1 0.00000 -0.01015 0.00000 -0.01477 -0.02002
|
|
252 19G+2 0.00000 -0.00676 0.00000 -0.00443 -0.02457
|
|
253 19G-2 0.00299 0.00000 0.00540 0.00000 0.00000
|
|
254 19G+3 0.00183 0.00000 0.01356 0.00000 0.00000
|
|
255 19G-3 0.00000 -0.02106 0.00000 0.00376 0.00482
|
|
256 19G+4 0.00000 0.00324 0.00000 0.00786 -0.03327
|
|
257 19G-4 0.01570 0.00000 -0.00168 0.00000 0.00000
|
|
258 20G 0 0.00000 -0.08425 0.00000 0.24150 0.30361
|
|
259 20G+1 0.02650 0.00000 -0.13158 0.00000 0.00000
|
|
260 20G-1 0.00000 0.10859 0.00000 0.15252 0.20175
|
|
261 20G+2 0.00000 0.07420 0.00000 0.05173 0.26276
|
|
262 20G-2 -0.02873 0.00000 -0.04893 0.00000 0.00000
|
|
263 20G+3 -0.02768 0.00000 -0.13686 0.00000 0.00000
|
|
264 20G-3 0.00000 0.21954 0.00000 -0.03705 -0.06556
|
|
265 20G+4 0.00000 -0.05062 0.00000 -0.07192 0.36442
|
|
266 20G-4 -0.14972 0.00000 0.01663 0.00000 0.00000
|
|
267 21H 0 0.00000 0.00319 0.00000 0.00118 0.00542
|
|
268 21H+1 -0.00090 0.00000 -0.00054 0.00000 0.00000
|
|
269 21H-1 0.00000 -0.00076 0.00000 -0.00277 0.00354
|
|
270 21H+2 0.00000 0.00177 0.00000 0.00102 0.00498
|
|
271 21H-2 -0.00092 0.00000 0.00398 0.00000 0.00000
|
|
272 21H+3 -0.00367 0.00000 -0.00079 0.00000 0.00000
|
|
273 21H-3 0.00000 -0.00642 0.00000 0.00323 0.00886
|
|
274 21H+4 0.00000 0.00508 0.00000 -0.00145 -0.00711
|
|
275 21H-4 -0.00080 0.00000 0.00042 0.00000 0.00000
|
|
276 21H+5 -0.00176 0.00000 0.00158 0.00000 0.00000
|
|
277 21H-5 0.00000 0.00119 0.00000 0.00161 -0.00341
|
|
166 167 168 169 170
|
|
(A2)--V (B2)--V (B1)--V (A2)--V (B1)--V
|
|
Eigenvalues -- 7.36690 7.37101 7.54805 7.55612 7.56531
|
|
1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 -0.00272 0.00000 0.00417
|
|
9 8PY 0.00000 -0.01100 0.00000 0.00000 0.00000
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171 172 173 174 175
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(B2)--V (A1)--V (B2)--V (A1)--V (A2)--V
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Eigenvalues -- 7.58254 7.59491 7.62399 7.64471 7.65359
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2 2S 0.00000 -0.02447 0.00000 0.00313 0.00000
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3 3S 0.00000 -1.29374 0.00000 0.14848 0.00000
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4 4S 0.00000 -4.66691 0.00000 0.69258 0.00000
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5 5S 0.00000 6.88081 0.00000 -1.48742 0.00000
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6 6S 0.00000 4.63740 0.00000 -0.41186 0.00000
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9 8PY -0.00860 0.00000 0.01801 0.00000 0.00000
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18 11PY 4.59877 0.00000 -2.44246 0.00000 0.00000
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19 11PZ 0.00000 -3.44735 0.00000 2.25529 0.00000
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21 12PY 1.17210 0.00000 2.80859 0.00000 0.00000
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73 21G-3 0.45511 0.00000 0.41459 0.00000 0.00000
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82 22G-3 0.43984 0.00000 -0.09417 0.00000 0.00000
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93 23H-4 0.00000 0.00000 0.00000 0.00000 0.12922
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95 23H-5 0.44019 0.00000 -0.07746 0.00000 0.00000
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96 2 O 1S 0.00468 -0.00254 0.00755 0.00302 0.00000
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97 2S -0.04478 -0.01691 -0.02191 0.00036 0.00000
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98 3S -0.16708 -0.14097 0.00617 0.03858 0.00000
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99 4S 0.80129 0.95425 -0.19326 -0.18268 0.00000
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100 5S -2.03637 -1.56772 -1.27965 -0.18478 0.00000
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101 6S -1.63511 -2.53263 -0.41450 0.52208 0.00000
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102 7PX 0.00000 0.00000 0.00000 0.00000 0.00346
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103 7PY 0.00337 0.00567 -0.00447 0.00521 0.00000
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104 7PZ -0.00894 -0.00419 -0.01440 0.00720 0.00000
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105 8PX 0.00000 0.00000 0.00000 0.00000 0.02443
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107 8PZ 0.08309 0.13253 -0.03853 0.01898 0.00000
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108 9PX 0.00000 0.00000 0.00000 0.00000 0.07888
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111 10PX 0.00000 0.00000 0.00000 0.00000 -0.98146
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119 12D-1 0.00519 0.00811 0.01168 -0.00783 0.00000
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120 12D+2 0.00227 -0.00729 -0.01347 0.00533 0.00000
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121 12D-2 0.00000 0.00000 0.00000 0.00000 0.00266
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125 13D+2 0.07569 0.21600 0.16367 -0.14401 0.00000
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126 13D-2 0.00000 0.00000 0.00000 0.00000 0.01474
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131 14D-2 0.00000 0.00000 0.00000 0.00000 0.06136
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135 15D+2 1.20897 1.44499 -0.11241 -0.81205 0.00000
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136 15D-2 0.00000 0.00000 0.00000 0.00000 0.51252
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150 17F-3 0.54755 0.20530 -0.21315 0.09597 0.00000
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|
263 20G+3 0.00000 0.00000 0.00000 0.00000 -0.46867
|
|
264 20G-3 -0.44511 0.64438 0.15613 -0.05584 0.00000
|
|
265 20G+4 0.58867 -0.51942 0.21637 -0.01690 0.00000
|
|
266 20G-4 0.00000 0.00000 0.00000 0.00000 0.09905
|
|
267 21H 0 0.00324 -0.00285 -0.00038 -0.00266 0.00000
|
|
268 21H+1 0.00000 0.00000 0.00000 0.00000 0.00588
|
|
269 21H-1 -0.00662 0.00671 -0.01148 0.00891 0.00000
|
|
270 21H+2 0.00755 0.00099 -0.00007 -0.00389 0.00000
|
|
271 21H-2 0.00000 0.00000 0.00000 0.00000 -0.00328
|
|
272 21H+3 0.00000 0.00000 0.00000 0.00000 0.01058
|
|
273 21H-3 -0.00025 0.00451 -0.00881 0.00227 0.00000
|
|
274 21H+4 -0.00091 -0.00011 -0.00118 0.00390 0.00000
|
|
275 21H-4 0.00000 0.00000 0.00000 0.00000 -0.00151
|
|
276 21H+5 0.00000 0.00000 0.00000 0.00000 0.00726
|
|
277 21H-5 -0.00450 0.00006 -0.00860 0.00887 0.00000
|
|
176 177 178 179 180
|
|
(B1)--V (B2)--V (A1)--V (B2)--V (B1)--V
|
|
Eigenvalues -- 7.75533 7.79383 7.89899 8.11492 8.13561
|
|
1 1 S 1S 0.00000 0.00000 -0.02496 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.38340 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.90419 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -0.89598 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 4.62681 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.34808 0.00000 0.00000
|
|
8 8PX 0.00194 0.00000 0.00000 0.00000 0.00178
|
|
9 8PY 0.00000 0.03126 0.00000 -0.01601 0.00000
|
|
10 8PZ 0.00000 0.00000 -0.01393 0.00000 0.00000
|
|
11 9PX 0.04677 0.00000 0.00000 0.00000 0.01630
|
|
12 9PY 0.00000 -0.05653 0.00000 0.03035 0.00000
|
|
13 9PZ 0.00000 0.00000 0.01787 0.00000 0.00000
|
|
14 10PX 0.47760 0.00000 0.00000 0.00000 0.33020
|
|
15 10PY 0.00000 -0.01923 0.00000 0.06884 0.00000
|
|
16 10PZ 0.00000 0.00000 0.14924 0.00000 0.00000
|
|
17 11PX -1.30145 0.00000 0.00000 0.00000 -1.25097
|
|
18 11PY 0.00000 -2.19019 0.00000 0.28052 0.00000
|
|
19 11PZ 0.00000 0.00000 -0.18448 0.00000 0.00000
|
|
20 12PX -0.95402 0.00000 0.00000 0.00000 -1.31703
|
|
21 12PY 0.00000 0.69385 0.00000 1.84697 0.00000
|
|
22 12PZ 0.00000 0.00000 0.12320 0.00000 0.00000
|
|
23 13PX -0.11206 0.00000 0.00000 0.00000 0.00403
|
|
24 13PY 0.00000 -0.05360 0.00000 0.09343 0.00000
|
|
25 13PZ 0.00000 0.00000 0.27149 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 -1.92139 0.00000 0.00000
|
|
27 14D+1 0.73220 0.00000 0.00000 0.00000 0.43730
|
|
28 14D-1 0.00000 0.54158 0.00000 0.26797 0.00000
|
|
29 14D+2 0.00000 0.00000 -1.38694 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 -1.94070 0.00000 0.00000
|
|
32 15D+1 1.31469 0.00000 0.00000 0.00000 0.71467
|
|
33 15D-1 0.00000 2.43011 0.00000 1.04828 0.00000
|
|
34 15D+2 0.00000 0.00000 -1.97941 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.37426 0.00000 0.00000
|
|
37 16D+1 -0.27832 0.00000 0.00000 0.00000 -0.04696
|
|
38 16D-1 0.00000 -0.22775 0.00000 -0.15971 0.00000
|
|
39 16D+2 0.00000 0.00000 0.35625 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 -0.01169 0.00000 0.00000
|
|
42 17D+1 0.00127 0.00000 0.00000 0.00000 0.03238
|
|
43 17D-1 0.00000 0.08476 0.00000 0.01140 0.00000
|
|
44 17D+2 0.00000 0.00000 -0.02263 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 1.17919 0.00000 0.00000
|
|
47 18F+1 -0.34796 0.00000 0.00000 0.00000 0.01279
|
|
48 18F-1 0.00000 -0.49728 0.00000 -0.76735 0.00000
|
|
49 18F+2 0.00000 0.00000 0.57512 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.04588 0.00000 0.00000 0.00000 0.46549
|
|
52 18F-3 0.00000 -0.48659 0.00000 -0.44126 0.00000
|
|
53 19F 0 0.00000 0.00000 1.21574 0.00000 0.00000
|
|
54 19F+1 -0.71183 0.00000 0.00000 0.00000 0.00616
|
|
55 19F-1 0.00000 -0.98315 0.00000 -0.60406 0.00000
|
|
56 19F+2 0.00000 0.00000 0.87466 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 -0.10745 0.00000 0.00000 0.00000 0.21540
|
|
59 19F-3 0.00000 -0.49613 0.00000 -0.19974 0.00000
|
|
60 20F 0 0.00000 0.00000 -0.07305 0.00000 0.00000
|
|
61 20F+1 0.09666 0.00000 0.00000 0.00000 -0.02311
|
|
62 20F-1 0.00000 -0.14725 0.00000 -0.28728 0.00000
|
|
63 20F+2 0.00000 0.00000 -0.09696 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.39437 0.00000 0.00000 0.00000 0.24234
|
|
66 20F-3 0.00000 0.17090 0.00000 -0.11581 0.00000
|
|
67 21G 0 0.00000 0.00000 -0.68598 0.00000 0.00000
|
|
68 21G+1 0.26064 0.00000 0.00000 0.00000 -0.01367
|
|
69 21G-1 0.00000 -0.34399 0.00000 0.29418 0.00000
|
|
70 21G+2 0.00000 0.00000 -0.23205 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 -0.13540 0.00000 0.00000 0.00000 -0.00608
|
|
73 21G-3 0.00000 -0.12580 0.00000 0.20361 0.00000
|
|
74 21G+4 0.00000 0.00000 -0.27265 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.27916 0.00000 0.00000
|
|
77 22G+1 -0.05212 0.00000 0.00000 0.00000 0.02049
|
|
78 22G-1 0.00000 -0.18848 0.00000 -0.06064 0.00000
|
|
79 22G+2 0.00000 0.00000 0.32988 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 -0.50668 0.00000 0.00000 0.00000 0.14128
|
|
82 22G-3 0.00000 -0.14263 0.00000 -0.08528 0.00000
|
|
83 22G+4 0.00000 0.00000 0.31500 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 -0.15542 0.00000 0.00000
|
|
86 23H+1 0.11160 0.00000 0.00000 0.00000 -0.11773
|
|
87 23H-1 0.00000 0.77233 0.00000 -0.19344 0.00000
|
|
88 23H+2 0.00000 0.00000 -0.34131 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.59307 0.00000 0.00000 0.00000 -0.31523
|
|
91 23H-3 0.00000 0.32887 0.00000 -0.34314 0.00000
|
|
92 23H+4 0.00000 0.00000 -0.08121 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.30541 0.00000 0.00000 0.00000 0.30269
|
|
95 23H-5 0.00000 0.28833 0.00000 -0.16927 0.00000
|
|
96 2 O 1S 0.00000 -0.00581 0.00408 0.00026 0.00000
|
|
97 2S 0.00000 0.01444 -0.05401 0.02349 0.00000
|
|
98 3S 0.00000 0.01831 -0.19197 0.09996 0.00000
|
|
99 4S 0.00000 -0.19451 0.77272 -0.23819 0.00000
|
|
100 5S 0.00000 0.72245 -3.25068 -0.05424 0.00000
|
|
101 6S 0.00000 0.95595 -0.39431 -0.44180 0.00000
|
|
102 7PX -0.00354 0.00000 0.00000 0.00000 0.02503
|
|
103 7PY 0.00000 -0.02868 -0.02499 -0.00206 0.00000
|
|
104 7PZ 0.00000 0.00278 -0.00236 -0.02512 0.00000
|
|
105 8PX -0.00480 0.00000 0.00000 0.00000 0.21255
|
|
106 8PY 0.00000 0.04133 -0.34063 -0.02801 0.00000
|
|
107 8PZ 0.00000 -0.04333 0.09098 -0.18395 0.00000
|
|
108 9PX -0.15506 0.00000 0.00000 0.00000 -0.77968
|
|
109 9PY 0.00000 -0.16660 1.40096 0.29747 0.00000
|
|
110 9PZ 0.00000 0.31552 -0.17282 0.62446 0.00000
|
|
111 10PX 0.93559 0.00000 0.00000 0.00000 1.45148
|
|
112 10PY 0.00000 -1.88660 -0.17111 -0.83675 0.00000
|
|
113 10PZ 0.00000 -0.56482 -1.96692 -1.68907 0.00000
|
|
114 11PX 0.22356 0.00000 0.00000 0.00000 0.14191
|
|
115 11PY 0.00000 -0.21874 -0.15410 -0.08431 0.00000
|
|
116 11PZ 0.00000 -0.04943 -0.35078 -0.22733 0.00000
|
|
117 12D 0 0.00000 0.02524 0.01275 -0.01623 0.00000
|
|
118 12D+1 0.00591 0.00000 0.00000 0.00000 -0.00851
|
|
119 12D-1 0.00000 0.01370 -0.01480 -0.00568 0.00000
|
|
120 12D+2 0.00000 -0.02911 0.01552 0.01624 0.00000
|
|
121 12D-2 0.02583 0.00000 0.00000 0.00000 -0.02004
|
|
122 13D 0 0.00000 -0.41085 -0.21454 0.24953 0.00000
|
|
123 13D+1 -0.06754 0.00000 0.00000 0.00000 0.08208
|
|
124 13D-1 0.00000 -0.19770 0.28195 0.04107 0.00000
|
|
125 13D+2 0.00000 0.35357 -0.18482 -0.24364 0.00000
|
|
126 13D-2 -0.40967 0.00000 0.00000 0.00000 0.34683
|
|
127 14D 0 0.00000 0.11414 0.18086 -0.02000 0.00000
|
|
128 14D+1 0.06459 0.00000 0.00000 0.00000 -0.22857
|
|
129 14D-1 0.00000 -0.06552 0.08358 -0.13847 0.00000
|
|
130 14D+2 0.00000 -0.52520 0.46698 0.28920 0.00000
|
|
131 14D-2 0.27822 0.00000 0.00000 0.00000 -0.01830
|
|
132 15D 0 0.00000 -1.31472 -0.52027 -1.09880 0.00000
|
|
133 15D+1 -0.06393 0.00000 0.00000 0.00000 0.70042
|
|
134 15D-1 0.00000 -0.34142 1.36320 0.77075 0.00000
|
|
135 15D+2 0.00000 -0.72747 -0.95512 -0.78176 0.00000
|
|
136 15D-2 -1.19691 0.00000 0.00000 0.00000 -0.92040
|
|
137 16F 0 0.00000 -0.00321 0.05424 -0.01506 0.00000
|
|
138 16F+1 -0.01384 0.00000 0.00000 0.00000 0.00738
|
|
139 16F-1 0.00000 0.01271 -0.01471 0.08287 0.00000
|
|
140 16F+2 0.00000 0.00264 0.00744 0.01711 0.00000
|
|
141 16F-2 0.02100 0.00000 0.00000 0.00000 -0.06221
|
|
142 16F+3 -0.03538 0.00000 0.00000 0.00000 -0.06878
|
|
143 16F-3 0.00000 0.02117 0.05162 0.02666 0.00000
|
|
144 17F 0 0.00000 0.03042 -0.57352 0.16603 0.00000
|
|
145 17F+1 0.12235 0.00000 0.00000 0.00000 -0.07271
|
|
146 17F-1 0.00000 -0.14883 0.14772 -0.85319 0.00000
|
|
147 17F+2 0.00000 -0.00954 -0.09342 -0.18221 0.00000
|
|
148 17F-2 -0.21856 0.00000 0.00000 0.00000 0.64189
|
|
149 17F+3 0.33860 0.00000 0.00000 0.00000 0.72609
|
|
150 17F-3 0.00000 -0.27265 -0.50936 -0.28144 0.00000
|
|
151 18F 0 0.00000 -0.75139 0.76680 -0.09466 0.00000
|
|
152 18F+1 -0.44213 0.00000 0.00000 0.00000 0.12306
|
|
153 18F-1 0.00000 0.64220 0.48345 1.13299 0.00000
|
|
154 18F+2 0.00000 -0.36316 0.43354 0.22979 0.00000
|
|
155 18F-2 0.03416 0.00000 0.00000 0.00000 -0.74911
|
|
156 18F+3 -0.95986 0.00000 0.00000 0.00000 -0.76022
|
|
157 18F-3 0.00000 0.37691 0.82711 0.41934 0.00000
|
|
158 19G 0 0.00000 0.01589 -0.02843 -0.02624 0.00000
|
|
159 19G+1 0.02566 0.00000 0.00000 0.00000 0.00440
|
|
160 19G-1 0.00000 -0.06684 0.00474 -0.01044 0.00000
|
|
161 19G+2 0.00000 -0.00574 -0.03216 -0.02618 0.00000
|
|
162 19G-2 -0.03840 0.00000 0.00000 0.00000 0.01134
|
|
163 19G+3 0.02339 0.00000 0.00000 0.00000 0.01963
|
|
164 19G-3 0.00000 -0.01542 0.00032 0.00085 0.00000
|
|
165 19G+4 0.00000 0.00515 -0.03312 -0.00786 0.00000
|
|
166 19G-4 -0.05677 0.00000 0.00000 0.00000 -0.01287
|
|
167 20G 0 0.00000 -0.17735 0.33200 0.33526 0.00000
|
|
168 20G+1 -0.27859 0.00000 0.00000 0.00000 -0.06410
|
|
169 20G-1 0.00000 0.76500 -0.11226 0.15085 0.00000
|
|
170 20G+2 0.00000 0.06019 0.36408 0.33896 0.00000
|
|
171 20G-2 0.43954 0.00000 0.00000 0.00000 -0.14958
|
|
172 20G+3 -0.23919 0.00000 0.00000 0.00000 -0.27066
|
|
173 20G-3 0.00000 0.19056 -0.02294 -0.02041 0.00000
|
|
174 20G+4 0.00000 -0.02467 0.38756 0.08763 0.00000
|
|
175 20G-4 0.63236 0.00000 0.00000 0.00000 0.20158
|
|
176 21H 0 0.00000 -0.00097 0.00175 -0.01283 0.00000
|
|
177 21H+1 0.00432 0.00000 0.00000 0.00000 0.00737
|
|
178 21H-1 0.00000 -0.00798 -0.00499 0.00914 0.00000
|
|
179 21H+2 0.00000 -0.00071 0.00255 -0.01061 0.00000
|
|
180 21H-2 -0.01095 0.00000 0.00000 0.00000 -0.00032
|
|
181 21H+3 -0.00331 0.00000 0.00000 0.00000 0.00752
|
|
182 21H-3 0.00000 -0.00474 -0.00449 0.00491 0.00000
|
|
183 21H+4 0.00000 0.00133 -0.00219 -0.00040 0.00000
|
|
184 21H-4 -0.00359 0.00000 0.00000 0.00000 -0.00793
|
|
185 21H+5 -0.00317 0.00000 0.00000 0.00000 -0.00725
|
|
186 21H-5 0.00000 -0.00332 0.00228 -0.00221 0.00000
|
|
187 3 O 1S 0.00000 0.00581 0.00408 -0.00026 0.00000
|
|
188 2S 0.00000 -0.01444 -0.05401 -0.02349 0.00000
|
|
189 3S 0.00000 -0.01831 -0.19197 -0.09996 0.00000
|
|
190 4S 0.00000 0.19451 0.77272 0.23819 0.00000
|
|
191 5S 0.00000 -0.72245 -3.25068 0.05424 0.00000
|
|
192 6S 0.00000 -0.95595 -0.39431 0.44180 0.00000
|
|
193 7PX -0.00354 0.00000 0.00000 0.00000 0.02503
|
|
194 7PY 0.00000 -0.02868 0.02499 -0.00206 0.00000
|
|
195 7PZ 0.00000 -0.00278 -0.00236 0.02512 0.00000
|
|
196 8PX -0.00480 0.00000 0.00000 0.00000 0.21255
|
|
197 8PY 0.00000 0.04133 0.34063 -0.02801 0.00000
|
|
198 8PZ 0.00000 0.04333 0.09098 0.18395 0.00000
|
|
199 9PX -0.15506 0.00000 0.00000 0.00000 -0.77968
|
|
200 9PY 0.00000 -0.16660 -1.40096 0.29747 0.00000
|
|
201 9PZ 0.00000 -0.31552 -0.17282 -0.62446 0.00000
|
|
202 10PX 0.93559 0.00000 0.00000 0.00000 1.45148
|
|
203 10PY 0.00000 -1.88660 0.17111 -0.83675 0.00000
|
|
204 10PZ 0.00000 0.56482 -1.96692 1.68907 0.00000
|
|
205 11PX 0.22356 0.00000 0.00000 0.00000 0.14191
|
|
206 11PY 0.00000 -0.21874 0.15410 -0.08431 0.00000
|
|
207 11PZ 0.00000 0.04943 -0.35078 0.22733 0.00000
|
|
208 12D 0 0.00000 -0.02524 0.01275 0.01623 0.00000
|
|
209 12D+1 0.00591 0.00000 0.00000 0.00000 -0.00851
|
|
210 12D-1 0.00000 0.01370 0.01480 -0.00568 0.00000
|
|
211 12D+2 0.00000 0.02911 0.01552 -0.01624 0.00000
|
|
212 12D-2 -0.02583 0.00000 0.00000 0.00000 0.02004
|
|
213 13D 0 0.00000 0.41085 -0.21454 -0.24953 0.00000
|
|
214 13D+1 -0.06754 0.00000 0.00000 0.00000 0.08208
|
|
215 13D-1 0.00000 -0.19770 -0.28195 0.04107 0.00000
|
|
216 13D+2 0.00000 -0.35357 -0.18482 0.24364 0.00000
|
|
217 13D-2 0.40967 0.00000 0.00000 0.00000 -0.34683
|
|
218 14D 0 0.00000 -0.11414 0.18086 0.02000 0.00000
|
|
219 14D+1 0.06459 0.00000 0.00000 0.00000 -0.22857
|
|
220 14D-1 0.00000 -0.06552 -0.08358 -0.13847 0.00000
|
|
221 14D+2 0.00000 0.52520 0.46698 -0.28920 0.00000
|
|
222 14D-2 -0.27822 0.00000 0.00000 0.00000 0.01830
|
|
223 15D 0 0.00000 1.31472 -0.52027 1.09880 0.00000
|
|
224 15D+1 -0.06393 0.00000 0.00000 0.00000 0.70042
|
|
225 15D-1 0.00000 -0.34142 -1.36320 0.77075 0.00000
|
|
226 15D+2 0.00000 0.72747 -0.95512 0.78176 0.00000
|
|
227 15D-2 1.19691 0.00000 0.00000 0.00000 0.92040
|
|
228 16F 0 0.00000 0.00321 0.05424 0.01506 0.00000
|
|
229 16F+1 -0.01384 0.00000 0.00000 0.00000 0.00738
|
|
230 16F-1 0.00000 0.01271 0.01471 0.08287 0.00000
|
|
231 16F+2 0.00000 -0.00264 0.00744 -0.01711 0.00000
|
|
232 16F-2 -0.02100 0.00000 0.00000 0.00000 0.06221
|
|
233 16F+3 -0.03538 0.00000 0.00000 0.00000 -0.06878
|
|
234 16F-3 0.00000 0.02117 -0.05162 0.02666 0.00000
|
|
235 17F 0 0.00000 -0.03042 -0.57352 -0.16603 0.00000
|
|
236 17F+1 0.12235 0.00000 0.00000 0.00000 -0.07271
|
|
237 17F-1 0.00000 -0.14883 -0.14772 -0.85319 0.00000
|
|
238 17F+2 0.00000 0.00954 -0.09342 0.18221 0.00000
|
|
239 17F-2 0.21856 0.00000 0.00000 0.00000 -0.64189
|
|
240 17F+3 0.33860 0.00000 0.00000 0.00000 0.72609
|
|
241 17F-3 0.00000 -0.27265 0.50936 -0.28144 0.00000
|
|
242 18F 0 0.00000 0.75139 0.76680 0.09466 0.00000
|
|
243 18F+1 -0.44213 0.00000 0.00000 0.00000 0.12306
|
|
244 18F-1 0.00000 0.64220 -0.48345 1.13299 0.00000
|
|
245 18F+2 0.00000 0.36316 0.43354 -0.22979 0.00000
|
|
246 18F-2 -0.03416 0.00000 0.00000 0.00000 0.74911
|
|
247 18F+3 -0.95986 0.00000 0.00000 0.00000 -0.76022
|
|
248 18F-3 0.00000 0.37691 -0.82711 0.41934 0.00000
|
|
249 19G 0 0.00000 -0.01589 -0.02843 0.02624 0.00000
|
|
250 19G+1 0.02566 0.00000 0.00000 0.00000 0.00440
|
|
251 19G-1 0.00000 -0.06684 -0.00474 -0.01044 0.00000
|
|
252 19G+2 0.00000 0.00574 -0.03216 0.02618 0.00000
|
|
253 19G-2 0.03840 0.00000 0.00000 0.00000 -0.01134
|
|
254 19G+3 0.02339 0.00000 0.00000 0.00000 0.01963
|
|
255 19G-3 0.00000 -0.01542 -0.00032 0.00085 0.00000
|
|
256 19G+4 0.00000 -0.00515 -0.03312 0.00786 0.00000
|
|
257 19G-4 0.05677 0.00000 0.00000 0.00000 0.01287
|
|
258 20G 0 0.00000 0.17735 0.33200 -0.33526 0.00000
|
|
259 20G+1 -0.27859 0.00000 0.00000 0.00000 -0.06410
|
|
260 20G-1 0.00000 0.76500 0.11226 0.15085 0.00000
|
|
261 20G+2 0.00000 -0.06019 0.36408 -0.33896 0.00000
|
|
262 20G-2 -0.43954 0.00000 0.00000 0.00000 0.14958
|
|
263 20G+3 -0.23919 0.00000 0.00000 0.00000 -0.27066
|
|
264 20G-3 0.00000 0.19056 0.02294 -0.02041 0.00000
|
|
265 20G+4 0.00000 0.02467 0.38756 -0.08763 0.00000
|
|
266 20G-4 -0.63236 0.00000 0.00000 0.00000 -0.20158
|
|
267 21H 0 0.00000 0.00097 0.00175 0.01283 0.00000
|
|
268 21H+1 0.00432 0.00000 0.00000 0.00000 0.00737
|
|
269 21H-1 0.00000 -0.00798 0.00499 0.00914 0.00000
|
|
270 21H+2 0.00000 0.00071 0.00255 0.01061 0.00000
|
|
271 21H-2 0.01095 0.00000 0.00000 0.00000 0.00032
|
|
272 21H+3 -0.00331 0.00000 0.00000 0.00000 0.00752
|
|
273 21H-3 0.00000 -0.00474 0.00449 0.00491 0.00000
|
|
274 21H+4 0.00000 -0.00133 -0.00219 0.00040 0.00000
|
|
275 21H-4 0.00359 0.00000 0.00000 0.00000 0.00793
|
|
276 21H+5 -0.00317 0.00000 0.00000 0.00000 -0.00725
|
|
277 21H-5 0.00000 -0.00332 -0.00228 -0.00221 0.00000
|
|
181 182 183 184 185
|
|
(A2)--V (A1)--V (A1)--V (A2)--V (B1)--V
|
|
Eigenvalues -- 8.18061 8.35943 8.46106 8.51055 8.52963
|
|
1 1 S 1S 0.00000 -0.03022 0.02770 0.00000 0.00000
|
|
2 2S 0.00000 0.02060 -0.01097 0.00000 0.00000
|
|
3 3S 0.00000 -0.40863 0.40731 0.00000 0.00000
|
|
4 4S 0.00000 -0.48197 0.81726 0.00000 0.00000
|
|
5 5S 0.00000 -1.94534 0.13129 0.00000 0.00000
|
|
6 6S 0.00000 2.94170 -0.79524 0.00000 0.00000
|
|
7 7S 0.00000 -0.05539 0.39164 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 -0.00620
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 -0.03102 0.00817 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00941
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.09008 -0.04840 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.12004
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.60118 -0.30182 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 -0.30430
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 -0.25147 0.18954 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 -0.44870
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 -0.82230 -0.62988 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.04365
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.15251 -0.12134 0.00000 0.00000
|
|
26 14D 0 0.00000 -0.13859 0.63924 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.24281
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 -0.58359 0.38218 0.00000 0.00000
|
|
30 14D-2 -0.67771 0.00000 0.00000 0.30843 0.00000
|
|
31 15D 0 0.00000 -0.56062 0.36815 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.05584
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 -0.96336 0.89352 0.00000 0.00000
|
|
35 15D-2 -1.07547 0.00000 0.00000 0.10718 0.00000
|
|
36 16D 0 0.00000 0.09274 -0.13643 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 -0.19020
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.25549 -0.13190 0.00000 0.00000
|
|
40 16D-2 0.08950 0.00000 0.00000 -0.02572 0.00000
|
|
41 17D 0 0.00000 0.01787 0.11867 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.23742
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.11525 -0.15621 0.00000 0.00000
|
|
45 17D-2 -0.08595 0.00000 0.00000 0.07421 0.00000
|
|
46 18F 0 0.00000 0.05805 -0.28759 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 -0.26236
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.21777 -0.02260 0.00000 0.00000
|
|
50 18F-2 0.37815 0.00000 0.00000 -0.18557 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 -0.08650
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.71945 0.23545 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.53832
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.68160 -0.26976 0.00000 0.00000
|
|
57 19F-2 0.03794 0.00000 0.00000 -0.54426 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.65773
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 -0.11531 -0.19241 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 -0.17115
|
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 -0.07667 -0.07227 0.00000 0.00000
|
|
64 20F-2 0.24883 0.00000 0.00000 0.13557 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 -0.18191
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 -0.17279 -0.12341 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 -0.00950
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 -0.14402 -0.13400 0.00000 0.00000
|
|
71 21G-2 0.00439 0.00000 0.00000 0.58677 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00920
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 -0.09230 -0.25033 0.00000 0.00000
|
|
75 21G-4 -0.03381 0.00000 0.00000 0.25805 0.00000
|
|
76 22G 0 0.00000 -0.17310 0.10605 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 -0.10229
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 -0.14783 0.24665 0.00000 0.00000
|
|
80 22G-2 0.07053 0.00000 0.00000 0.15033 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.09100
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.11024 -0.24245 0.00000 0.00000
|
|
84 22G-4 -0.12417 0.00000 0.00000 0.18670 0.00000
|
|
85 23H 0 0.00000 0.06812 -0.20397 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 -0.13445
|
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.03084 -0.23980 0.00000 0.00000
|
|
89 23H-2 0.09971 0.00000 0.00000 -0.45745 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 -0.48966
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.02753 0.26467 0.00000 0.00000
|
|
93 23H-4 0.53107 0.00000 0.00000 -0.14405 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 -0.27440
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 2 O 1S 0.00000 0.01473 -0.01421 0.00000 0.00000
|
|
97 2S 0.00000 -0.15292 0.14028 0.00000 0.00000
|
|
98 3S 0.00000 -0.45757 0.41038 0.00000 0.00000
|
|
99 4S 0.00000 0.78187 -0.59661 0.00000 0.00000
|
|
100 5S 0.00000 -2.02167 1.21584 0.00000 0.00000
|
|
101 6S 0.00000 0.17608 -0.57187 0.00000 0.00000
|
|
102 7PX 0.02289 0.00000 0.00000 -0.00547 0.00537
|
|
103 7PY 0.00000 -0.01529 0.00647 0.00000 0.00000
|
|
104 7PZ 0.00000 0.00362 0.00620 0.00000 0.00000
|
|
105 8PX 0.21519 0.00000 0.00000 -0.05971 0.03808
|
|
106 8PY 0.00000 -0.28192 0.22432 0.00000 0.00000
|
|
107 8PZ 0.00000 0.09131 -0.02676 0.00000 0.00000
|
|
108 9PX -0.77911 0.00000 0.00000 0.22508 -0.15560
|
|
109 9PY 0.00000 1.04673 -0.79311 0.00000 0.00000
|
|
110 9PZ 0.00000 -0.33860 0.07940 0.00000 0.00000
|
|
111 10PX 1.27260 0.00000 0.00000 -0.49807 0.41392
|
|
112 10PY 0.00000 -0.15763 0.62226 0.00000 0.00000
|
|
113 10PZ 0.00000 -0.21139 0.56670 0.00000 0.00000
|
|
114 11PX 0.12156 0.00000 0.00000 -0.03891 0.01958
|
|
115 11PY 0.00000 -0.03562 0.09827 0.00000 0.00000
|
|
116 11PZ 0.00000 -0.03853 0.07207 0.00000 0.00000
|
|
117 12D 0 0.00000 0.02326 0.04878 0.00000 0.00000
|
|
118 12D+1 0.02605 0.00000 0.00000 0.06190 0.06691
|
|
119 12D-1 0.00000 0.01384 0.03719 0.00000 0.00000
|
|
120 12D+2 0.00000 -0.05711 -0.01616 0.00000 0.00000
|
|
121 12D-2 0.00035 0.00000 0.00000 0.04112 0.03548
|
|
122 13D 0 0.00000 -0.27385 -0.74496 0.00000 0.00000
|
|
123 13D+1 -0.40962 0.00000 0.00000 -0.85221 -0.94696
|
|
124 13D-1 0.00000 -0.13305 -0.58491 0.00000 0.00000
|
|
125 13D+2 0.00000 0.89958 0.12121 0.00000 0.00000
|
|
126 13D-2 0.07486 0.00000 0.00000 -0.61677 -0.47875
|
|
127 14D 0 0.00000 0.40126 0.59993 0.00000 0.00000
|
|
128 14D+1 0.17152 0.00000 0.00000 0.92176 0.97825
|
|
129 14D-1 0.00000 0.36341 0.42099 0.00000 0.00000
|
|
130 14D+2 0.00000 -0.54608 -0.40203 0.00000 0.00000
|
|
131 14D-2 0.24477 0.00000 0.00000 0.54020 0.54732
|
|
132 15D 0 0.00000 -0.28500 0.22534 0.00000 0.00000
|
|
133 15D+1 0.40856 0.00000 0.00000 -0.21408 -0.15686
|
|
134 15D-1 0.00000 -0.10390 -0.33204 0.00000 0.00000
|
|
135 15D+2 0.00000 -0.05559 0.37057 0.00000 0.00000
|
|
136 15D-2 -0.92187 0.00000 0.00000 0.26439 -0.46263
|
|
137 16F 0 0.00000 -0.01611 0.01395 0.00000 0.00000
|
|
138 16F+1 0.00602 0.00000 0.00000 0.00253 -0.01010
|
|
139 16F-1 0.00000 0.01962 -0.02314 0.00000 0.00000
|
|
140 16F+2 0.00000 -0.02316 0.01699 0.00000 0.00000
|
|
141 16F-2 -0.06622 0.00000 0.00000 0.01645 -0.00044
|
|
142 16F+3 -0.06358 0.00000 0.00000 0.01533 -0.02115
|
|
143 16F-3 0.00000 0.02918 -0.03099 0.00000 0.00000
|
|
144 17F 0 0.00000 0.15137 -0.13505 0.00000 0.00000
|
|
145 17F+1 -0.06779 0.00000 0.00000 -0.03198 0.13415
|
|
146 17F-1 0.00000 -0.22323 0.25294 0.00000 0.00000
|
|
147 17F+2 0.00000 0.23711 -0.17353 0.00000 0.00000
|
|
148 17F-2 0.69725 0.00000 0.00000 -0.19896 0.01127
|
|
149 17F+3 0.65522 0.00000 0.00000 -0.15458 0.25309
|
|
150 17F-3 0.00000 -0.31251 0.32621 0.00000 0.00000
|
|
151 18F 0 0.00000 -0.06886 0.25884 0.00000 0.00000
|
|
152 18F+1 0.06198 0.00000 0.00000 0.30183 0.15229
|
|
153 18F-1 0.00000 0.21151 -0.32342 0.00000 0.00000
|
|
154 18F+2 0.00000 -0.21114 0.07766 0.00000 0.00000
|
|
155 18F-2 -0.70002 0.00000 0.00000 -0.03151 -0.20788
|
|
156 18F+3 -0.69540 0.00000 0.00000 0.41573 -0.12416
|
|
157 18F-3 0.00000 0.39838 -0.11501 0.00000 0.00000
|
|
158 19G 0 0.00000 0.00051 -0.00604 0.00000 0.00000
|
|
159 19G+1 0.00152 0.00000 0.00000 -0.00102 -0.01119
|
|
160 19G-1 0.00000 -0.00136 0.01382 0.00000 0.00000
|
|
161 19G+2 0.00000 -0.00020 0.00007 0.00000 0.00000
|
|
162 19G-2 0.00354 0.00000 0.00000 0.02485 0.02408
|
|
163 19G+3 0.01626 0.00000 0.00000 0.00748 0.00234
|
|
164 19G-3 0.00000 -0.00936 -0.00578 0.00000 0.00000
|
|
165 19G+4 0.00000 -0.01259 -0.01064 0.00000 0.00000
|
|
166 19G-4 -0.01383 0.00000 0.00000 0.01741 0.01025
|
|
167 20G 0 0.00000 0.01460 0.08243 0.00000 0.00000
|
|
168 20G+1 -0.01910 0.00000 0.00000 0.02365 0.16246
|
|
169 20G-1 0.00000 0.03072 -0.22396 0.00000 0.00000
|
|
170 20G+2 0.00000 0.02094 -0.02251 0.00000 0.00000
|
|
171 20G-2 -0.06168 0.00000 0.00000 -0.33721 -0.31108
|
|
172 20G+3 -0.25151 0.00000 0.00000 -0.07201 -0.04964
|
|
173 20G-3 0.00000 0.13275 0.04382 0.00000 0.00000
|
|
174 20G+4 0.00000 0.20500 0.11178 0.00000 0.00000
|
|
175 20G-4 0.19708 0.00000 0.00000 -0.25393 -0.11458
|
|
176 21H 0 0.00000 0.00146 0.00404 0.00000 0.00000
|
|
177 21H+1 -0.00341 0.00000 0.00000 0.01165 -0.00362
|
|
178 21H-1 0.00000 -0.00679 0.01241 0.00000 0.00000
|
|
179 21H+2 0.00000 -0.00265 0.00561 0.00000 0.00000
|
|
180 21H-2 -0.00234 0.00000 0.00000 0.00127 0.01828
|
|
181 21H+3 0.00424 0.00000 0.00000 0.01774 0.00787
|
|
182 21H-3 0.00000 -0.00239 0.00002 0.00000 0.00000
|
|
183 21H+4 0.00000 -0.00847 -0.00166 0.00000 0.00000
|
|
184 21H-4 -0.01264 0.00000 0.00000 0.00014 0.00524
|
|
185 21H+5 -0.00617 0.00000 0.00000 0.01241 0.00452
|
|
186 21H-5 0.00000 0.01014 0.00135 0.00000 0.00000
|
|
187 3 O 1S 0.00000 0.01473 -0.01421 0.00000 0.00000
|
|
188 2S 0.00000 -0.15292 0.14028 0.00000 0.00000
|
|
189 3S 0.00000 -0.45757 0.41038 0.00000 0.00000
|
|
190 4S 0.00000 0.78187 -0.59661 0.00000 0.00000
|
|
191 5S 0.00000 -2.02167 1.21584 0.00000 0.00000
|
|
192 6S 0.00000 0.17608 -0.57187 0.00000 0.00000
|
|
193 7PX -0.02289 0.00000 0.00000 0.00547 0.00537
|
|
194 7PY 0.00000 0.01529 -0.00647 0.00000 0.00000
|
|
195 7PZ 0.00000 0.00362 0.00620 0.00000 0.00000
|
|
196 8PX -0.21519 0.00000 0.00000 0.05971 0.03808
|
|
197 8PY 0.00000 0.28192 -0.22432 0.00000 0.00000
|
|
198 8PZ 0.00000 0.09131 -0.02676 0.00000 0.00000
|
|
199 9PX 0.77911 0.00000 0.00000 -0.22508 -0.15560
|
|
200 9PY 0.00000 -1.04673 0.79311 0.00000 0.00000
|
|
201 9PZ 0.00000 -0.33860 0.07940 0.00000 0.00000
|
|
202 10PX -1.27260 0.00000 0.00000 0.49807 0.41392
|
|
203 10PY 0.00000 0.15763 -0.62226 0.00000 0.00000
|
|
204 10PZ 0.00000 -0.21139 0.56670 0.00000 0.00000
|
|
205 11PX -0.12156 0.00000 0.00000 0.03891 0.01958
|
|
206 11PY 0.00000 0.03562 -0.09827 0.00000 0.00000
|
|
207 11PZ 0.00000 -0.03853 0.07207 0.00000 0.00000
|
|
208 12D 0 0.00000 0.02326 0.04878 0.00000 0.00000
|
|
209 12D+1 -0.02605 0.00000 0.00000 -0.06190 0.06691
|
|
210 12D-1 0.00000 -0.01384 -0.03719 0.00000 0.00000
|
|
211 12D+2 0.00000 -0.05711 -0.01616 0.00000 0.00000
|
|
212 12D-2 0.00035 0.00000 0.00000 0.04112 -0.03548
|
|
213 13D 0 0.00000 -0.27385 -0.74496 0.00000 0.00000
|
|
214 13D+1 0.40962 0.00000 0.00000 0.85221 -0.94696
|
|
215 13D-1 0.00000 0.13305 0.58491 0.00000 0.00000
|
|
216 13D+2 0.00000 0.89958 0.12121 0.00000 0.00000
|
|
217 13D-2 0.07486 0.00000 0.00000 -0.61677 0.47875
|
|
218 14D 0 0.00000 0.40126 0.59993 0.00000 0.00000
|
|
219 14D+1 -0.17152 0.00000 0.00000 -0.92176 0.97825
|
|
220 14D-1 0.00000 -0.36341 -0.42099 0.00000 0.00000
|
|
221 14D+2 0.00000 -0.54608 -0.40203 0.00000 0.00000
|
|
222 14D-2 0.24477 0.00000 0.00000 0.54020 -0.54732
|
|
223 15D 0 0.00000 -0.28500 0.22534 0.00000 0.00000
|
|
224 15D+1 -0.40856 0.00000 0.00000 0.21408 -0.15686
|
|
225 15D-1 0.00000 0.10390 0.33204 0.00000 0.00000
|
|
226 15D+2 0.00000 -0.05559 0.37057 0.00000 0.00000
|
|
227 15D-2 -0.92187 0.00000 0.00000 0.26439 0.46263
|
|
228 16F 0 0.00000 -0.01611 0.01395 0.00000 0.00000
|
|
229 16F+1 -0.00602 0.00000 0.00000 -0.00253 -0.01010
|
|
230 16F-1 0.00000 -0.01962 0.02314 0.00000 0.00000
|
|
231 16F+2 0.00000 -0.02316 0.01699 0.00000 0.00000
|
|
232 16F-2 -0.06622 0.00000 0.00000 0.01645 0.00044
|
|
233 16F+3 0.06358 0.00000 0.00000 -0.01533 -0.02115
|
|
234 16F-3 0.00000 -0.02918 0.03099 0.00000 0.00000
|
|
235 17F 0 0.00000 0.15137 -0.13505 0.00000 0.00000
|
|
236 17F+1 0.06779 0.00000 0.00000 0.03198 0.13415
|
|
237 17F-1 0.00000 0.22323 -0.25294 0.00000 0.00000
|
|
238 17F+2 0.00000 0.23711 -0.17353 0.00000 0.00000
|
|
239 17F-2 0.69725 0.00000 0.00000 -0.19896 -0.01127
|
|
240 17F+3 -0.65522 0.00000 0.00000 0.15458 0.25309
|
|
241 17F-3 0.00000 0.31251 -0.32621 0.00000 0.00000
|
|
242 18F 0 0.00000 -0.06886 0.25884 0.00000 0.00000
|
|
243 18F+1 -0.06198 0.00000 0.00000 -0.30183 0.15229
|
|
244 18F-1 0.00000 -0.21151 0.32342 0.00000 0.00000
|
|
245 18F+2 0.00000 -0.21114 0.07766 0.00000 0.00000
|
|
246 18F-2 -0.70002 0.00000 0.00000 -0.03151 0.20788
|
|
247 18F+3 0.69540 0.00000 0.00000 -0.41573 -0.12416
|
|
248 18F-3 0.00000 -0.39838 0.11501 0.00000 0.00000
|
|
249 19G 0 0.00000 0.00051 -0.00604 0.00000 0.00000
|
|
250 19G+1 -0.00152 0.00000 0.00000 0.00102 -0.01119
|
|
251 19G-1 0.00000 0.00136 -0.01382 0.00000 0.00000
|
|
252 19G+2 0.00000 -0.00020 0.00007 0.00000 0.00000
|
|
253 19G-2 0.00354 0.00000 0.00000 0.02485 -0.02408
|
|
254 19G+3 -0.01626 0.00000 0.00000 -0.00748 0.00234
|
|
255 19G-3 0.00000 0.00936 0.00578 0.00000 0.00000
|
|
256 19G+4 0.00000 -0.01259 -0.01064 0.00000 0.00000
|
|
257 19G-4 -0.01383 0.00000 0.00000 0.01741 -0.01025
|
|
258 20G 0 0.00000 0.01460 0.08243 0.00000 0.00000
|
|
259 20G+1 0.01910 0.00000 0.00000 -0.02365 0.16246
|
|
260 20G-1 0.00000 -0.03072 0.22396 0.00000 0.00000
|
|
261 20G+2 0.00000 0.02094 -0.02251 0.00000 0.00000
|
|
262 20G-2 -0.06168 0.00000 0.00000 -0.33721 0.31108
|
|
263 20G+3 0.25151 0.00000 0.00000 0.07201 -0.04964
|
|
264 20G-3 0.00000 -0.13275 -0.04382 0.00000 0.00000
|
|
265 20G+4 0.00000 0.20500 0.11178 0.00000 0.00000
|
|
266 20G-4 0.19708 0.00000 0.00000 -0.25393 0.11458
|
|
267 21H 0 0.00000 0.00146 0.00404 0.00000 0.00000
|
|
268 21H+1 0.00341 0.00000 0.00000 -0.01165 -0.00362
|
|
269 21H-1 0.00000 0.00679 -0.01241 0.00000 0.00000
|
|
270 21H+2 0.00000 -0.00265 0.00561 0.00000 0.00000
|
|
271 21H-2 -0.00234 0.00000 0.00000 0.00127 -0.01828
|
|
272 21H+3 -0.00424 0.00000 0.00000 -0.01774 0.00787
|
|
273 21H-3 0.00000 0.00239 -0.00002 0.00000 0.00000
|
|
274 21H+4 0.00000 -0.00847 -0.00166 0.00000 0.00000
|
|
275 21H-4 -0.01264 0.00000 0.00000 0.00014 -0.00524
|
|
276 21H+5 0.00617 0.00000 0.00000 -0.01241 0.00452
|
|
277 21H-5 0.00000 -0.01014 -0.00135 0.00000 0.00000
|
|
186 187 188 189 190
|
|
(A1)--V (B2)--V (B2)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 8.62170 8.62392 8.82111 9.25426 9.26715
|
|
1 1 S 1S -0.02109 0.00000 0.00000 0.00000 -0.02764
|
|
2 2S 0.01083 0.00000 0.00000 0.00000 0.00694
|
|
3 3S -0.30359 0.00000 0.00000 0.00000 -0.44251
|
|
4 4S -0.51675 0.00000 0.00000 0.00000 -0.78117
|
|
5 5S -0.43664 0.00000 0.00000 0.00000 -3.33139
|
|
6 6S 0.69839 0.00000 0.00000 0.00000 9.29184
|
|
7 7S -0.24799 0.00000 0.00000 0.00000 1.55939
|
|
8 8PX 0.00000 0.00000 0.00000 0.01368 0.00000
|
|
9 8PY 0.00000 0.03257 0.00748 0.00000 0.00000
|
|
10 8PZ -0.00817 0.00000 0.00000 0.00000 -0.05364
|
|
11 9PX 0.00000 0.00000 0.00000 0.01138 0.00000
|
|
12 9PY 0.00000 -0.11309 -0.00963 0.00000 0.00000
|
|
13 9PZ 0.06194 0.00000 0.00000 0.00000 0.10200
|
|
14 10PX 0.00000 0.00000 0.00000 0.08949 0.00000
|
|
15 10PY 0.00000 -0.66128 0.04671 0.00000 0.00000
|
|
16 10PZ 0.60200 0.00000 0.00000 0.00000 1.11613
|
|
17 11PX 0.00000 0.00000 0.00000 -0.38564 0.00000
|
|
18 11PY 0.00000 -0.60683 -0.80258 0.00000 0.00000
|
|
19 11PZ -1.25750 0.00000 0.00000 0.00000 -1.91120
|
|
20 12PX 0.00000 0.00000 0.00000 1.10344 0.00000
|
|
21 12PY 0.00000 1.95837 -0.63136 0.00000 0.00000
|
|
22 12PZ -1.20480 0.00000 0.00000 0.00000 -4.03219
|
|
23 13PX 0.00000 0.00000 0.00000 -0.09321 0.00000
|
|
24 13PY 0.00000 -0.08226 0.08544 0.00000 0.00000
|
|
25 13PZ 0.08567 0.00000 0.00000 0.00000 0.13518
|
|
26 14D 0 0.87332 0.00000 0.00000 0.00000 -0.05835
|
|
27 14D+1 0.00000 0.00000 0.00000 -0.13217 0.00000
|
|
28 14D-1 0.00000 -1.36658 -0.81101 0.00000 0.00000
|
|
29 14D+2 0.37382 0.00000 0.00000 0.00000 -1.29616
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 1.04429 0.00000 0.00000 0.00000 0.81085
|
|
32 15D+1 0.00000 0.00000 0.00000 -1.16824 0.00000
|
|
33 15D-1 0.00000 -0.04652 0.68183 0.00000 0.00000
|
|
34 15D+2 0.16598 0.00000 0.00000 0.00000 -2.97447
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 -0.15835 0.00000 0.00000 0.00000 -1.61880
|
|
37 16D+1 0.00000 0.00000 0.00000 1.85933 0.00000
|
|
38 16D-1 0.00000 -0.05437 -0.03746 0.00000 0.00000
|
|
39 16D+2 0.00360 0.00000 0.00000 0.00000 1.51320
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.12333 0.00000 0.00000 0.00000 1.31743
|
|
42 17D+1 0.00000 0.00000 0.00000 -1.46121 0.00000
|
|
43 17D-1 0.00000 0.40632 -0.05631 0.00000 0.00000
|
|
44 17D+2 0.18461 0.00000 0.00000 0.00000 -0.78229
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 -0.40329 0.00000 0.00000 0.00000 0.31974
|
|
47 18F+1 0.00000 0.00000 0.00000 0.02412 0.00000
|
|
48 18F-1 0.00000 0.52059 0.99185 0.00000 0.00000
|
|
49 18F+2 -0.07328 0.00000 0.00000 0.00000 0.75654
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 -0.42083 0.00000
|
|
52 18F-3 0.00000 -0.13302 0.44814 0.00000 0.00000
|
|
53 19F 0 0.07217 0.00000 0.00000 0.00000 0.67542
|
|
54 19F+1 0.00000 0.00000 0.00000 0.23869 0.00000
|
|
55 19F-1 0.00000 -0.05686 -0.04809 0.00000 0.00000
|
|
56 19F+2 0.38560 0.00000 0.00000 0.00000 1.57560
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.06203 0.00000
|
|
59 19F-3 0.00000 -0.39917 -0.67845 0.00000 0.00000
|
|
60 20F 0 -0.01955 0.00000 0.00000 0.00000 0.04322
|
|
61 20F+1 0.00000 0.00000 0.00000 -0.09009 0.00000
|
|
62 20F-1 0.00000 -0.00232 -0.08230 0.00000 0.00000
|
|
63 20F+2 0.05846 0.00000 0.00000 0.00000 -0.11378
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.19692 0.00000
|
|
66 20F-3 0.00000 0.06385 0.24178 0.00000 0.00000
|
|
67 21G 0 0.31085 0.00000 0.00000 0.00000 -0.34919
|
|
68 21G+1 0.00000 0.00000 0.00000 0.03770 0.00000
|
|
69 21G-1 0.00000 -0.13569 -0.90421 0.00000 0.00000
|
|
70 21G+2 0.14728 0.00000 0.00000 0.00000 -0.54836
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.39652 0.00000
|
|
73 21G-3 0.00000 0.11356 -0.06817 0.00000 0.00000
|
|
74 21G+4 0.13496 0.00000 0.00000 0.00000 0.33352
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 -0.17740 0.00000 0.00000 0.00000 -0.00863
|
|
77 22G+1 0.00000 0.00000 0.00000 -0.09174 0.00000
|
|
78 22G-1 0.00000 0.26205 -0.01421 0.00000 0.00000
|
|
79 22G+2 -0.11852 0.00000 0.00000 0.00000 0.03353
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 -0.32584 0.00000
|
|
82 22G-3 0.00000 0.30906 0.00974 0.00000 0.00000
|
|
83 22G+4 0.15409 0.00000 0.00000 0.00000 0.28073
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 -0.41413 0.00000 0.00000 0.00000 0.03697
|
|
86 23H+1 0.00000 0.00000 0.00000 -0.04377 0.00000
|
|
87 23H-1 0.00000 -0.12904 0.79488 0.00000 0.00000
|
|
88 23H+2 -0.45122 0.00000 0.00000 0.00000 0.01453
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 -0.17830 0.00000
|
|
91 23H-3 0.00000 -0.15411 0.26001 0.00000 0.00000
|
|
92 23H+4 -0.25289 0.00000 0.00000 0.00000 -0.29541
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 -0.11106 0.00000
|
|
95 23H-5 0.00000 0.12877 0.46779 0.00000 0.00000
|
|
96 2 O 1S 0.01628 0.02762 -0.01532 0.00000 0.00396
|
|
97 2S -0.13044 -0.25772 0.09973 0.00000 -0.05579
|
|
98 3S -0.34697 -0.72817 0.23293 0.00000 -0.23410
|
|
99 4S 0.33756 0.82371 -0.03632 0.00000 1.14086
|
|
100 5S -0.44010 -1.75533 0.13814 0.00000 -4.29226
|
|
101 6S 0.21961 0.12603 0.18760 0.00000 -2.23704
|
|
102 7PX 0.00000 0.00000 0.00000 -0.02625 0.00000
|
|
103 7PY 0.02733 0.01258 -0.02646 0.00000 -0.01416
|
|
104 7PZ 0.01403 -0.01010 0.02733 0.00000 0.02724
|
|
105 8PX 0.00000 0.00000 0.00000 -0.03523 0.00000
|
|
106 8PY 0.03488 -0.19668 0.02672 0.00000 -0.30556
|
|
107 8PZ 0.26806 0.10485 0.09171 0.00000 0.19875
|
|
108 9PX 0.00000 0.00000 0.00000 0.10625 0.00000
|
|
109 9PY -0.08382 0.82938 -0.26069 0.00000 1.30977
|
|
110 9PZ -1.09743 -0.44138 -0.22514 0.00000 -0.84210
|
|
111 10PX 0.00000 0.00000 0.00000 -0.60208 0.00000
|
|
112 10PY 0.59992 -0.43041 0.26639 0.00000 2.14775
|
|
113 10PZ 1.43950 0.53425 1.11697 0.00000 -0.56626
|
|
114 11PX 0.00000 0.00000 0.00000 -0.06473 0.00000
|
|
115 11PY 0.07354 0.05463 -0.05141 0.00000 0.19605
|
|
116 11PZ 0.07763 0.03182 0.13769 0.00000 -0.09056
|
|
117 12D 0 0.01117 -0.01312 -0.04544 0.00000 -0.00670
|
|
118 12D+1 0.00000 0.00000 0.00000 0.01897 0.00000
|
|
119 12D-1 -0.02587 -0.04675 -0.01702 0.00000 0.01856
|
|
120 12D+2 -0.00888 -0.01755 0.04670 0.00000 0.01314
|
|
121 12D-2 0.00000 0.00000 0.00000 -0.01331 0.00000
|
|
122 13D 0 -0.24894 0.20953 0.60699 0.00000 0.13204
|
|
123 13D+1 0.00000 0.00000 0.00000 -0.30654 0.00000
|
|
124 13D-1 0.51678 0.80140 0.25920 0.00000 -0.22250
|
|
125 13D+2 0.10326 0.34787 -0.70491 0.00000 -0.12787
|
|
126 13D-2 0.00000 0.00000 0.00000 0.22381 0.00000
|
|
127 14D 0 -0.02384 -0.15283 -0.86406 0.00000 -0.03478
|
|
128 14D+1 0.00000 0.00000 0.00000 0.35659 0.00000
|
|
129 14D-1 -0.06315 -0.53649 -0.36110 0.00000 0.75998
|
|
130 14D+2 -0.13717 -0.07187 0.65404 0.00000 0.61892
|
|
131 14D-2 0.00000 0.00000 0.00000 -0.21949 0.00000
|
|
132 15D 0 0.65263 -0.01426 0.44936 0.00000 0.31794
|
|
133 15D+1 0.00000 0.00000 0.00000 -0.23075 0.00000
|
|
134 15D-1 -0.73193 -0.25122 -0.50303 0.00000 -0.04566
|
|
135 15D+2 0.58020 -0.35129 -0.08671 0.00000 0.40865
|
|
136 15D-2 0.00000 0.00000 0.00000 0.41154 0.00000
|
|
137 16F 0 -0.01461 -0.02167 0.01315 0.00000 -0.01327
|
|
138 16F+1 0.00000 0.00000 0.00000 0.00022 0.00000
|
|
139 16F-1 -0.06401 -0.00161 -0.02401 0.00000 -0.00326
|
|
140 16F+2 -0.03794 -0.02851 0.00218 0.00000 -0.02076
|
|
141 16F-2 0.00000 0.00000 0.00000 0.00017 0.00000
|
|
142 16F+3 0.00000 0.00000 0.00000 0.00025 0.00000
|
|
143 16F-3 -0.02030 0.02793 0.00085 0.00000 0.01287
|
|
144 17F 0 0.16843 0.24623 -0.18578 0.00000 0.11386
|
|
145 17F+1 0.00000 0.00000 0.00000 0.01108 0.00000
|
|
146 17F-1 0.70529 0.00469 0.26028 0.00000 0.10392
|
|
147 17F+2 0.40442 0.29445 -0.02964 0.00000 0.21373
|
|
148 17F-2 0.00000 0.00000 0.00000 -0.08352 0.00000
|
|
149 17F+3 0.00000 0.00000 0.00000 -0.09898 0.00000
|
|
150 17F-3 0.22763 -0.31158 -0.07180 0.00000 -0.08016
|
|
151 18F 0 -0.12679 -0.31301 -0.42490 0.00000 -0.09382
|
|
152 18F+1 0.00000 0.00000 0.00000 0.12605 0.00000
|
|
153 18F-1 -0.81801 0.03007 -0.10061 0.00000 -0.05673
|
|
154 18F+2 -0.42864 -0.33167 -0.17570 0.00000 -0.03444
|
|
155 18F-2 0.00000 0.00000 0.00000 -0.06426 0.00000
|
|
156 18F+3 0.00000 0.00000 0.00000 0.10244 0.00000
|
|
157 18F-3 -0.39658 0.33739 -0.16279 0.00000 -0.14555
|
|
158 19G 0 0.00140 0.00059 0.01502 0.00000 0.00055
|
|
159 19G+1 0.00000 0.00000 0.00000 -0.00058 0.00000
|
|
160 19G-1 0.00614 -0.00413 -0.03613 0.00000 -0.01147
|
|
161 19G+2 0.01157 -0.00148 0.00199 0.00000 -0.00335
|
|
162 19G-2 0.00000 0.00000 0.00000 0.01115 0.00000
|
|
163 19G+3 0.00000 0.00000 0.00000 0.01295 0.00000
|
|
164 19G-3 -0.00267 -0.00232 0.00018 0.00000 -0.00143
|
|
165 19G+4 0.01008 -0.00315 0.01583 0.00000 0.00097
|
|
166 19G-4 0.00000 0.00000 0.00000 -0.00574 0.00000
|
|
167 20G 0 -0.05569 -0.04305 -0.23512 0.00000 0.01098
|
|
168 20G+1 0.00000 0.00000 0.00000 0.02704 0.00000
|
|
169 20G-1 -0.07681 0.07912 0.47926 0.00000 0.16310
|
|
170 20G+2 -0.24022 -0.00777 -0.03662 0.00000 0.08358
|
|
171 20G-2 0.00000 0.00000 0.00000 -0.17363 0.00000
|
|
172 20G+3 0.00000 0.00000 0.00000 -0.20611 0.00000
|
|
173 20G-3 0.07586 0.07974 -0.01329 0.00000 -0.00767
|
|
174 20G+4 -0.17276 0.07443 -0.20687 0.00000 -0.03101
|
|
175 20G-4 0.00000 0.00000 0.00000 0.09244 0.00000
|
|
176 21H 0 -0.00351 0.00212 -0.00366 0.00000 -0.01834
|
|
177 21H+1 0.00000 0.00000 0.00000 0.00436 0.00000
|
|
178 21H-1 -0.00047 -0.00164 -0.02233 0.00000 -0.00319
|
|
179 21H+2 0.00242 0.00015 -0.00879 0.00000 -0.02357
|
|
180 21H-2 0.00000 0.00000 0.00000 -0.00469 0.00000
|
|
181 21H+3 0.00000 0.00000 0.00000 0.01687 0.00000
|
|
182 21H-3 -0.01360 -0.00561 -0.00405 0.00000 0.00791
|
|
183 21H+4 -0.00453 -0.00891 0.00734 0.00000 -0.01252
|
|
184 21H-4 0.00000 0.00000 0.00000 -0.03632 0.00000
|
|
185 21H+5 0.00000 0.00000 0.00000 -0.02631 0.00000
|
|
186 21H-5 -0.00813 0.00469 -0.01079 0.00000 0.01275
|
|
187 3 O 1S 0.01628 -0.02762 0.01532 0.00000 0.00396
|
|
188 2S -0.13044 0.25772 -0.09973 0.00000 -0.05579
|
|
189 3S -0.34697 0.72817 -0.23293 0.00000 -0.23410
|
|
190 4S 0.33756 -0.82371 0.03632 0.00000 1.14086
|
|
191 5S -0.44010 1.75533 -0.13814 0.00000 -4.29226
|
|
192 6S 0.21961 -0.12603 -0.18760 0.00000 -2.23704
|
|
193 7PX 0.00000 0.00000 0.00000 -0.02625 0.00000
|
|
194 7PY -0.02733 0.01258 -0.02646 0.00000 0.01416
|
|
195 7PZ 0.01403 0.01010 -0.02733 0.00000 0.02724
|
|
196 8PX 0.00000 0.00000 0.00000 -0.03523 0.00000
|
|
197 8PY -0.03488 -0.19668 0.02672 0.00000 0.30556
|
|
198 8PZ 0.26806 -0.10485 -0.09171 0.00000 0.19875
|
|
199 9PX 0.00000 0.00000 0.00000 0.10625 0.00000
|
|
200 9PY 0.08382 0.82938 -0.26069 0.00000 -1.30977
|
|
201 9PZ -1.09743 0.44138 0.22514 0.00000 -0.84210
|
|
202 10PX 0.00000 0.00000 0.00000 -0.60208 0.00000
|
|
203 10PY -0.59992 -0.43041 0.26639 0.00000 -2.14775
|
|
204 10PZ 1.43950 -0.53425 -1.11697 0.00000 -0.56626
|
|
205 11PX 0.00000 0.00000 0.00000 -0.06473 0.00000
|
|
206 11PY -0.07354 0.05463 -0.05141 0.00000 -0.19605
|
|
207 11PZ 0.07763 -0.03182 -0.13769 0.00000 -0.09056
|
|
208 12D 0 0.01117 0.01312 0.04544 0.00000 -0.00670
|
|
209 12D+1 0.00000 0.00000 0.00000 0.01897 0.00000
|
|
210 12D-1 0.02587 -0.04675 -0.01702 0.00000 -0.01856
|
|
211 12D+2 -0.00888 0.01755 -0.04670 0.00000 0.01314
|
|
212 12D-2 0.00000 0.00000 0.00000 0.01331 0.00000
|
|
213 13D 0 -0.24894 -0.20953 -0.60699 0.00000 0.13204
|
|
214 13D+1 0.00000 0.00000 0.00000 -0.30654 0.00000
|
|
215 13D-1 -0.51678 0.80140 0.25920 0.00000 0.22250
|
|
216 13D+2 0.10326 -0.34787 0.70491 0.00000 -0.12787
|
|
217 13D-2 0.00000 0.00000 0.00000 -0.22381 0.00000
|
|
218 14D 0 -0.02384 0.15283 0.86406 0.00000 -0.03478
|
|
219 14D+1 0.00000 0.00000 0.00000 0.35659 0.00000
|
|
220 14D-1 0.06315 -0.53649 -0.36110 0.00000 -0.75998
|
|
221 14D+2 -0.13717 0.07187 -0.65404 0.00000 0.61892
|
|
222 14D-2 0.00000 0.00000 0.00000 0.21949 0.00000
|
|
223 15D 0 0.65263 0.01426 -0.44936 0.00000 0.31794
|
|
224 15D+1 0.00000 0.00000 0.00000 -0.23075 0.00000
|
|
225 15D-1 0.73193 -0.25122 -0.50303 0.00000 0.04566
|
|
226 15D+2 0.58020 0.35129 0.08671 0.00000 0.40865
|
|
227 15D-2 0.00000 0.00000 0.00000 -0.41154 0.00000
|
|
228 16F 0 -0.01461 0.02167 -0.01315 0.00000 -0.01327
|
|
229 16F+1 0.00000 0.00000 0.00000 0.00022 0.00000
|
|
230 16F-1 0.06401 -0.00161 -0.02401 0.00000 0.00326
|
|
231 16F+2 -0.03794 0.02851 -0.00218 0.00000 -0.02076
|
|
232 16F-2 0.00000 0.00000 0.00000 -0.00017 0.00000
|
|
233 16F+3 0.00000 0.00000 0.00000 0.00025 0.00000
|
|
234 16F-3 0.02030 0.02793 0.00085 0.00000 -0.01287
|
|
235 17F 0 0.16843 -0.24623 0.18578 0.00000 0.11386
|
|
236 17F+1 0.00000 0.00000 0.00000 0.01108 0.00000
|
|
237 17F-1 -0.70529 0.00469 0.26028 0.00000 -0.10392
|
|
238 17F+2 0.40442 -0.29445 0.02964 0.00000 0.21373
|
|
239 17F-2 0.00000 0.00000 0.00000 0.08352 0.00000
|
|
240 17F+3 0.00000 0.00000 0.00000 -0.09898 0.00000
|
|
241 17F-3 -0.22763 -0.31158 -0.07180 0.00000 0.08016
|
|
242 18F 0 -0.12679 0.31301 0.42490 0.00000 -0.09382
|
|
243 18F+1 0.00000 0.00000 0.00000 0.12605 0.00000
|
|
244 18F-1 0.81801 0.03007 -0.10061 0.00000 0.05673
|
|
245 18F+2 -0.42864 0.33167 0.17570 0.00000 -0.03444
|
|
246 18F-2 0.00000 0.00000 0.00000 0.06426 0.00000
|
|
247 18F+3 0.00000 0.00000 0.00000 0.10244 0.00000
|
|
248 18F-3 0.39658 0.33739 -0.16279 0.00000 0.14555
|
|
249 19G 0 0.00140 -0.00059 -0.01502 0.00000 0.00055
|
|
250 19G+1 0.00000 0.00000 0.00000 -0.00058 0.00000
|
|
251 19G-1 -0.00614 -0.00413 -0.03613 0.00000 0.01147
|
|
252 19G+2 0.01157 0.00148 -0.00199 0.00000 -0.00335
|
|
253 19G-2 0.00000 0.00000 0.00000 -0.01115 0.00000
|
|
254 19G+3 0.00000 0.00000 0.00000 0.01295 0.00000
|
|
255 19G-3 0.00267 -0.00232 0.00018 0.00000 0.00143
|
|
256 19G+4 0.01008 0.00315 -0.01583 0.00000 0.00097
|
|
257 19G-4 0.00000 0.00000 0.00000 0.00574 0.00000
|
|
258 20G 0 -0.05569 0.04305 0.23512 0.00000 0.01098
|
|
259 20G+1 0.00000 0.00000 0.00000 0.02704 0.00000
|
|
260 20G-1 0.07681 0.07912 0.47926 0.00000 -0.16310
|
|
261 20G+2 -0.24022 0.00777 0.03662 0.00000 0.08358
|
|
262 20G-2 0.00000 0.00000 0.00000 0.17363 0.00000
|
|
263 20G+3 0.00000 0.00000 0.00000 -0.20611 0.00000
|
|
264 20G-3 -0.07586 0.07974 -0.01329 0.00000 0.00767
|
|
265 20G+4 -0.17276 -0.07443 0.20687 0.00000 -0.03101
|
|
266 20G-4 0.00000 0.00000 0.00000 -0.09244 0.00000
|
|
267 21H 0 -0.00351 -0.00212 0.00366 0.00000 -0.01834
|
|
268 21H+1 0.00000 0.00000 0.00000 0.00436 0.00000
|
|
269 21H-1 0.00047 -0.00164 -0.02233 0.00000 0.00319
|
|
270 21H+2 0.00242 -0.00015 0.00879 0.00000 -0.02357
|
|
271 21H-2 0.00000 0.00000 0.00000 0.00469 0.00000
|
|
272 21H+3 0.00000 0.00000 0.00000 0.01687 0.00000
|
|
273 21H-3 0.01360 -0.00561 -0.00405 0.00000 -0.00791
|
|
274 21H+4 -0.00453 0.00891 -0.00734 0.00000 -0.01252
|
|
275 21H-4 0.00000 0.00000 0.00000 0.03632 0.00000
|
|
276 21H+5 0.00000 0.00000 0.00000 -0.02631 0.00000
|
|
277 21H-5 0.00813 0.00469 -0.01079 0.00000 -0.01275
|
|
191 192 193 194 195
|
|
(A2)--V (B2)--V (A1)--V (B1)--V (B2)--V
|
|
Eigenvalues -- 9.39349 9.54596 9.63354 9.84201 9.99419
|
|
1 1 S 1S 0.00000 0.00000 -0.06068 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.02007 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -1.04698 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -2.54255 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -3.03251 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 14.66940 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 2.48039 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.07923 0.00000
|
|
9 8PY 0.00000 0.08991 0.00000 0.00000 -0.03633
|
|
10 8PZ 0.00000 0.00000 -0.06802 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 -0.12470 0.00000
|
|
12 9PY 0.00000 -0.28678 0.00000 0.00000 0.22000
|
|
13 9PZ 0.00000 0.00000 0.18907 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 -1.52017 0.00000
|
|
15 10PY 0.00000 -3.14167 0.00000 0.00000 2.72606
|
|
16 10PZ 0.00000 0.00000 2.19373 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 3.00796 0.00000
|
|
18 11PY 0.00000 5.77316 0.00000 0.00000 -7.15786
|
|
19 11PZ 0.00000 0.00000 -4.84285 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 2.70425 0.00000
|
|
21 12PY 0.00000 11.13616 0.00000 0.00000 -6.80305
|
|
22 12PZ 0.00000 0.00000 -4.66268 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 -0.27709 0.00000
|
|
24 13PY 0.00000 0.11335 0.00000 0.00000 -0.50822
|
|
25 13PZ 0.00000 0.00000 0.00736 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 -0.41581 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 -0.78157 0.00000
|
|
28 14D-1 0.00000 -4.01861 0.00000 0.00000 4.17923
|
|
29 14D+2 0.00000 0.00000 -2.28903 0.00000 0.00000
|
|
30 14D-2 -0.21580 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 -0.09496 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 -2.89968 0.00000
|
|
33 15D-1 0.00000 -4.64429 0.00000 0.00000 8.75289
|
|
34 15D+2 0.00000 0.00000 -4.27446 0.00000 0.00000
|
|
35 15D-2 0.18132 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.56319 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 1.43290 0.00000
|
|
38 16D-1 0.00000 2.15552 0.00000 0.00000 -2.41082
|
|
39 16D+2 0.00000 0.00000 1.88363 0.00000 0.00000
|
|
40 16D-2 1.22803 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 -0.49698 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 -0.69214 0.00000
|
|
43 17D-1 0.00000 -1.01513 0.00000 0.00000 0.67111
|
|
44 17D+2 0.00000 0.00000 -0.93359 0.00000 0.00000
|
|
45 17D-2 -1.14014 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.50205 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.05271 0.00000
|
|
48 18F-1 0.00000 0.37017 0.00000 0.00000 -1.40507
|
|
49 18F+2 0.00000 0.00000 0.81457 0.00000 0.00000
|
|
50 18F-2 0.25531 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 -0.69725 0.00000
|
|
52 18F-3 0.00000 -1.01658 0.00000 0.00000 0.12711
|
|
53 19F 0 0.00000 0.00000 1.21868 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.33144 0.00000
|
|
55 19F-1 0.00000 -0.71850 0.00000 0.00000 -4.00362
|
|
56 19F+2 0.00000 0.00000 2.45031 0.00000 0.00000
|
|
57 19F-2 -0.55130 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 -2.51418 0.00000
|
|
59 19F-3 0.00000 -2.01957 0.00000 0.00000 0.32885
|
|
60 20F 0 0.00000 0.00000 0.00827 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 -0.03478 0.00000
|
|
62 20F-1 0.00000 -0.05950 0.00000 0.00000 0.25912
|
|
63 20F+2 0.00000 0.00000 0.09761 0.00000 0.00000
|
|
64 20F-2 -0.21363 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.12564 0.00000
|
|
66 20F-3 0.00000 -0.08923 0.00000 0.00000 0.36743
|
|
67 21G 0 0.00000 0.00000 -0.35673 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.23904 0.00000
|
|
69 21G-1 0.00000 0.79122 0.00000 0.00000 0.52996
|
|
70 21G+2 0.00000 0.00000 -0.42675 0.00000 0.00000
|
|
71 21G-2 0.05111 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 1.20657 0.00000
|
|
73 21G-3 0.00000 0.92488 0.00000 0.00000 -0.68117
|
|
74 21G+4 0.00000 0.00000 0.42920 0.00000 0.00000
|
|
75 21G-4 0.09691 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 -0.51059 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.14750 0.00000
|
|
78 22G-1 0.00000 0.68015 0.00000 0.00000 -0.05934
|
|
79 22G+2 0.00000 0.00000 -0.71845 0.00000 0.00000
|
|
80 22G-2 0.19017 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.79323 0.00000
|
|
82 22G-3 0.00000 0.52314 0.00000 0.00000 -0.75255
|
|
83 22G+4 0.00000 0.00000 0.12330 0.00000 0.00000
|
|
84 22G-4 -0.45864 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.16528 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 -0.17931 0.00000
|
|
87 23H-1 0.00000 -0.32159 0.00000 0.00000 0.60920
|
|
88 23H+2 0.00000 0.00000 0.13191 0.00000 0.00000
|
|
89 23H-2 0.00807 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 -0.48853 0.00000
|
|
91 23H-3 0.00000 -0.11813 0.00000 0.00000 0.79747
|
|
92 23H+4 0.00000 0.00000 -0.28873 0.00000 0.00000
|
|
93 23H-4 0.20709 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.48279 0.00000
|
|
95 23H-5 0.00000 0.22804 0.00000 0.00000 0.09460
|
|
96 2 O 1S 0.00000 0.01347 0.00121 0.00000 -0.00378
|
|
97 2S 0.00000 -0.17590 -0.07280 0.00000 0.11110
|
|
98 3S 0.00000 -0.68216 -0.38368 0.00000 0.54701
|
|
99 4S 0.00000 2.43693 2.09457 0.00000 -2.75531
|
|
100 5S 0.00000 -7.71817 -6.58294 0.00000 7.64790
|
|
101 6S 0.00000 -4.97464 -4.09322 0.00000 5.03566
|
|
102 7PX 0.04757 0.00000 0.00000 0.07917 0.00000
|
|
103 7PY 0.00000 -0.00292 -0.07167 0.00000 0.10709
|
|
104 7PZ 0.00000 0.05513 -0.00614 0.00000 0.02687
|
|
105 8PX 0.09817 0.00000 0.00000 0.20650 0.00000
|
|
106 8PY 0.00000 -0.52234 -0.56210 0.00000 0.70565
|
|
107 8PZ 0.00000 0.40276 0.21748 0.00000 -0.21005
|
|
108 9PX -0.26489 0.00000 0.00000 -0.45958 0.00000
|
|
109 9PY 0.00000 2.14771 2.09207 0.00000 -2.49259
|
|
110 9PZ 0.00000 -1.50090 -0.92753 0.00000 1.06460
|
|
111 10PX -0.01784 0.00000 0.00000 -2.74111 0.00000
|
|
112 10PY 0.00000 3.03644 3.68020 0.00000 -5.96396
|
|
113 10PZ 0.00000 -2.55214 -1.78685 0.00000 -0.35597
|
|
114 11PX 0.10670 0.00000 0.00000 0.02758 0.00000
|
|
115 11PY 0.00000 0.58885 0.31256 0.00000 -0.40848
|
|
116 11PZ 0.00000 -0.20738 -0.27545 0.00000 0.23600
|
|
117 12D 0 0.00000 -0.02549 0.03279 0.00000 -0.05283
|
|
118 12D+1 -0.02069 0.00000 0.00000 -0.03443 0.00000
|
|
119 12D-1 0.00000 0.04914 0.01485 0.00000 -0.00931
|
|
120 12D+2 0.00000 0.00353 0.04440 0.00000 -0.06094
|
|
121 12D-2 0.03991 0.00000 0.00000 0.06347 0.00000
|
|
122 13D 0 0.00000 0.46212 -0.47632 0.00000 0.82628
|
|
123 13D+1 0.32032 0.00000 0.00000 0.53518 0.00000
|
|
124 13D-1 0.00000 -0.58886 -0.09173 0.00000 -0.09666
|
|
125 13D+2 0.00000 0.11008 -0.53992 0.00000 0.85939
|
|
126 13D-2 -0.63299 0.00000 0.00000 -0.96877 0.00000
|
|
127 14D 0 0.00000 -0.51277 0.83743 0.00000 -1.69084
|
|
128 14D+1 -0.44354 0.00000 0.00000 -0.96805 0.00000
|
|
129 14D-1 0.00000 1.76592 0.86733 0.00000 -0.69633
|
|
130 14D+2 0.00000 0.63302 1.46259 0.00000 -2.33018
|
|
131 14D-2 0.86801 0.00000 0.00000 1.74773 0.00000
|
|
132 15D 0 0.00000 -0.15624 0.10368 0.00000 -1.56948
|
|
133 15D+1 0.11527 0.00000 0.00000 -0.74396 0.00000
|
|
134 15D-1 0.00000 0.46224 0.58548 0.00000 0.00837
|
|
135 15D+2 0.00000 0.10856 0.57203 0.00000 -1.49287
|
|
136 15D-2 -0.15843 0.00000 0.00000 1.28360 0.00000
|
|
137 16F 0 0.00000 -0.02607 -0.01865 0.00000 0.02731
|
|
138 16F+1 0.00123 0.00000 0.00000 0.00079 0.00000
|
|
139 16F-1 0.00000 -0.00597 -0.00084 0.00000 -0.00286
|
|
140 16F+2 0.00000 -0.04173 -0.03010 0.00000 0.03814
|
|
141 16F-2 -0.00420 0.00000 0.00000 -0.01059 0.00000
|
|
142 16F+3 -0.00294 0.00000 0.00000 -0.01264 0.00000
|
|
143 16F-3 0.00000 0.03046 0.02554 0.00000 -0.03001
|
|
144 17F 0 0.00000 0.25783 0.20334 0.00000 -0.31720
|
|
145 17F+1 -0.03766 0.00000 0.00000 0.00321 0.00000
|
|
146 17F-1 0.00000 0.17089 -0.17531 0.00000 0.06576
|
|
147 17F+2 0.00000 0.41371 0.25545 0.00000 -0.34982
|
|
148 17F-2 0.17693 0.00000 0.00000 0.19640 0.00000
|
|
149 17F+3 0.15721 0.00000 0.00000 0.24387 0.00000
|
|
150 17F-3 0.00000 -0.22977 -0.31041 0.00000 0.31191
|
|
151 18F 0 0.00000 -0.04702 0.09998 0.00000 -0.39322
|
|
152 18F+1 0.04085 0.00000 0.00000 -0.04906 0.00000
|
|
153 18F-1 0.00000 0.41235 -0.20882 0.00000 1.18647
|
|
154 18F+2 0.00000 0.07268 0.11741 0.00000 -0.13288
|
|
155 18F-2 0.14040 0.00000 0.00000 0.81089 0.00000
|
|
156 18F+3 0.22119 0.00000 0.00000 0.87385 0.00000
|
|
157 18F-3 0.00000 0.22985 -0.21985 0.00000 0.71458
|
|
158 19G 0 0.00000 -0.00974 0.01331 0.00000 -0.00414
|
|
159 19G+1 -0.00470 0.00000 0.00000 -0.00711 0.00000
|
|
160 19G-1 0.00000 -0.00829 0.01339 0.00000 -0.02238
|
|
161 19G+2 0.00000 -0.01431 0.01929 0.00000 -0.01375
|
|
162 19G-2 -0.00566 0.00000 0.00000 -0.00490 0.00000
|
|
163 19G+3 -0.01993 0.00000 0.00000 -0.02870 0.00000
|
|
164 19G-3 0.00000 -0.00399 0.00216 0.00000 -0.00462
|
|
165 19G+4 0.00000 -0.01280 0.01010 0.00000 -0.00799
|
|
166 19G-4 0.01641 0.00000 0.00000 0.02619 0.00000
|
|
167 20G 0 0.00000 0.17995 -0.18437 0.00000 0.11606
|
|
168 20G+1 0.08078 0.00000 0.00000 0.11851 0.00000
|
|
169 20G-1 0.00000 0.12209 -0.21067 0.00000 0.38249
|
|
170 20G+2 0.00000 0.25760 -0.26055 0.00000 0.30023
|
|
171 20G-2 0.08294 0.00000 0.00000 0.08617 0.00000
|
|
172 20G+3 0.31589 0.00000 0.00000 0.44944 0.00000
|
|
173 20G-3 0.00000 0.01898 -0.05139 0.00000 0.08477
|
|
174 20G+4 0.00000 0.17027 -0.14938 0.00000 0.17853
|
|
175 20G-4 -0.27388 0.00000 0.00000 -0.39436 0.00000
|
|
176 21H 0 0.00000 -0.02185 0.03616 0.00000 0.01730
|
|
177 21H+1 -0.01081 0.00000 0.00000 0.00261 0.00000
|
|
178 21H-1 0.00000 0.00233 -0.02959 0.00000 -0.00361
|
|
179 21H+2 0.00000 -0.03515 0.04079 0.00000 0.01606
|
|
180 21H-2 0.00304 0.00000 0.00000 0.00984 0.00000
|
|
181 21H+3 -0.02939 0.00000 0.00000 -0.00244 0.00000
|
|
182 21H-3 0.00000 0.01060 -0.04269 0.00000 0.01330
|
|
183 21H+4 0.00000 -0.03483 -0.00831 0.00000 0.02990
|
|
184 21H-4 0.04807 0.00000 0.00000 0.01882 0.00000
|
|
185 21H+5 0.03355 0.00000 0.00000 0.01162 0.00000
|
|
186 21H-5 0.00000 0.03464 -0.00449 0.00000 -0.01363
|
|
187 3 O 1S 0.00000 -0.01347 0.00121 0.00000 0.00378
|
|
188 2S 0.00000 0.17590 -0.07280 0.00000 -0.11110
|
|
189 3S 0.00000 0.68216 -0.38368 0.00000 -0.54701
|
|
190 4S 0.00000 -2.43693 2.09457 0.00000 2.75531
|
|
191 5S 0.00000 7.71817 -6.58294 0.00000 -7.64790
|
|
192 6S 0.00000 4.97464 -4.09322 0.00000 -5.03566
|
|
193 7PX -0.04757 0.00000 0.00000 0.07917 0.00000
|
|
194 7PY 0.00000 -0.00292 0.07167 0.00000 0.10709
|
|
195 7PZ 0.00000 -0.05513 -0.00614 0.00000 -0.02687
|
|
196 8PX -0.09817 0.00000 0.00000 0.20650 0.00000
|
|
197 8PY 0.00000 -0.52234 0.56210 0.00000 0.70565
|
|
198 8PZ 0.00000 -0.40276 0.21748 0.00000 0.21005
|
|
199 9PX 0.26489 0.00000 0.00000 -0.45958 0.00000
|
|
200 9PY 0.00000 2.14771 -2.09207 0.00000 -2.49259
|
|
201 9PZ 0.00000 1.50090 -0.92753 0.00000 -1.06460
|
|
202 10PX 0.01784 0.00000 0.00000 -2.74111 0.00000
|
|
203 10PY 0.00000 3.03644 -3.68020 0.00000 -5.96396
|
|
204 10PZ 0.00000 2.55214 -1.78685 0.00000 0.35597
|
|
205 11PX -0.10670 0.00000 0.00000 0.02758 0.00000
|
|
206 11PY 0.00000 0.58885 -0.31256 0.00000 -0.40848
|
|
207 11PZ 0.00000 0.20738 -0.27545 0.00000 -0.23600
|
|
208 12D 0 0.00000 0.02549 0.03279 0.00000 0.05283
|
|
209 12D+1 0.02069 0.00000 0.00000 -0.03443 0.00000
|
|
210 12D-1 0.00000 0.04914 -0.01485 0.00000 -0.00931
|
|
211 12D+2 0.00000 -0.00353 0.04440 0.00000 0.06094
|
|
212 12D-2 0.03991 0.00000 0.00000 -0.06347 0.00000
|
|
213 13D 0 0.00000 -0.46212 -0.47632 0.00000 -0.82628
|
|
214 13D+1 -0.32032 0.00000 0.00000 0.53518 0.00000
|
|
215 13D-1 0.00000 -0.58886 0.09173 0.00000 -0.09666
|
|
216 13D+2 0.00000 -0.11008 -0.53992 0.00000 -0.85939
|
|
217 13D-2 -0.63299 0.00000 0.00000 0.96877 0.00000
|
|
218 14D 0 0.00000 0.51277 0.83743 0.00000 1.69084
|
|
219 14D+1 0.44354 0.00000 0.00000 -0.96805 0.00000
|
|
220 14D-1 0.00000 1.76592 -0.86733 0.00000 -0.69633
|
|
221 14D+2 0.00000 -0.63302 1.46259 0.00000 2.33018
|
|
222 14D-2 0.86801 0.00000 0.00000 -1.74773 0.00000
|
|
223 15D 0 0.00000 0.15624 0.10368 0.00000 1.56948
|
|
224 15D+1 -0.11527 0.00000 0.00000 -0.74396 0.00000
|
|
225 15D-1 0.00000 0.46224 -0.58548 0.00000 0.00837
|
|
226 15D+2 0.00000 -0.10856 0.57203 0.00000 1.49287
|
|
227 15D-2 -0.15843 0.00000 0.00000 -1.28360 0.00000
|
|
228 16F 0 0.00000 0.02607 -0.01865 0.00000 -0.02731
|
|
229 16F+1 -0.00123 0.00000 0.00000 0.00079 0.00000
|
|
230 16F-1 0.00000 -0.00597 0.00084 0.00000 -0.00286
|
|
231 16F+2 0.00000 0.04173 -0.03010 0.00000 -0.03814
|
|
232 16F-2 -0.00420 0.00000 0.00000 0.01059 0.00000
|
|
233 16F+3 0.00294 0.00000 0.00000 -0.01264 0.00000
|
|
234 16F-3 0.00000 0.03046 -0.02554 0.00000 -0.03001
|
|
235 17F 0 0.00000 -0.25783 0.20334 0.00000 0.31720
|
|
236 17F+1 0.03766 0.00000 0.00000 0.00321 0.00000
|
|
237 17F-1 0.00000 0.17089 0.17531 0.00000 0.06576
|
|
238 17F+2 0.00000 -0.41371 0.25545 0.00000 0.34982
|
|
239 17F-2 0.17693 0.00000 0.00000 -0.19640 0.00000
|
|
240 17F+3 -0.15721 0.00000 0.00000 0.24387 0.00000
|
|
241 17F-3 0.00000 -0.22977 0.31041 0.00000 0.31191
|
|
242 18F 0 0.00000 0.04702 0.09998 0.00000 0.39322
|
|
243 18F+1 -0.04085 0.00000 0.00000 -0.04906 0.00000
|
|
244 18F-1 0.00000 0.41235 0.20882 0.00000 1.18647
|
|
245 18F+2 0.00000 -0.07268 0.11741 0.00000 0.13288
|
|
246 18F-2 0.14040 0.00000 0.00000 -0.81089 0.00000
|
|
247 18F+3 -0.22119 0.00000 0.00000 0.87385 0.00000
|
|
248 18F-3 0.00000 0.22985 0.21985 0.00000 0.71458
|
|
249 19G 0 0.00000 0.00974 0.01331 0.00000 0.00414
|
|
250 19G+1 0.00470 0.00000 0.00000 -0.00711 0.00000
|
|
251 19G-1 0.00000 -0.00829 -0.01339 0.00000 -0.02238
|
|
252 19G+2 0.00000 0.01431 0.01929 0.00000 0.01375
|
|
253 19G-2 -0.00566 0.00000 0.00000 0.00490 0.00000
|
|
254 19G+3 0.01993 0.00000 0.00000 -0.02870 0.00000
|
|
255 19G-3 0.00000 -0.00399 -0.00216 0.00000 -0.00462
|
|
256 19G+4 0.00000 0.01280 0.01010 0.00000 0.00799
|
|
257 19G-4 0.01641 0.00000 0.00000 -0.02619 0.00000
|
|
258 20G 0 0.00000 -0.17995 -0.18437 0.00000 -0.11606
|
|
259 20G+1 -0.08078 0.00000 0.00000 0.11851 0.00000
|
|
260 20G-1 0.00000 0.12209 0.21067 0.00000 0.38249
|
|
261 20G+2 0.00000 -0.25760 -0.26055 0.00000 -0.30023
|
|
262 20G-2 0.08294 0.00000 0.00000 -0.08617 0.00000
|
|
263 20G+3 -0.31589 0.00000 0.00000 0.44944 0.00000
|
|
264 20G-3 0.00000 0.01898 0.05139 0.00000 0.08477
|
|
265 20G+4 0.00000 -0.17027 -0.14938 0.00000 -0.17853
|
|
266 20G-4 -0.27388 0.00000 0.00000 0.39436 0.00000
|
|
267 21H 0 0.00000 0.02185 0.03616 0.00000 -0.01730
|
|
268 21H+1 0.01081 0.00000 0.00000 0.00261 0.00000
|
|
269 21H-1 0.00000 0.00233 0.02959 0.00000 -0.00361
|
|
270 21H+2 0.00000 0.03515 0.04079 0.00000 -0.01606
|
|
271 21H-2 0.00304 0.00000 0.00000 -0.00984 0.00000
|
|
272 21H+3 0.02939 0.00000 0.00000 -0.00244 0.00000
|
|
273 21H-3 0.00000 0.01060 0.04269 0.00000 0.01330
|
|
274 21H+4 0.00000 0.03483 -0.00831 0.00000 -0.02990
|
|
275 21H-4 0.04807 0.00000 0.00000 -0.01882 0.00000
|
|
276 21H+5 -0.03355 0.00000 0.00000 0.01162 0.00000
|
|
277 21H-5 0.00000 0.03464 0.00449 0.00000 -0.01363
|
|
196 197 198 199 200
|
|
(A1)--V (A2)--V (B2)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 10.20027 10.21795 10.90206 10.93041 12.01264
|
|
1 1 S 1S -0.08824 0.00000 0.00000 -0.04298 0.00000
|
|
2 2S 0.03629 0.00000 0.00000 0.00891 0.00000
|
|
3 3S -1.65057 0.00000 0.00000 -0.86874 0.00000
|
|
4 4S -4.88733 0.00000 0.00000 -3.12191 0.00000
|
|
5 5S 1.14007 0.00000 0.00000 5.25268 0.00000
|
|
6 6S 13.32922 0.00000 0.00000 -3.01863 0.00000
|
|
7 7S 2.30162 0.00000 0.00000 -0.47687 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 -0.01199 0.00000 -0.07651
|
|
10 8PZ 0.03863 0.00000 0.00000 0.01116 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 -0.20602 0.00000 -0.01311
|
|
13 9PZ 0.05199 0.00000 0.00000 0.07941 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 -2.78125 0.00000 -0.42400
|
|
16 10PZ 0.68567 0.00000 0.00000 0.96200 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 9.14373 0.00000 5.69685
|
|
19 11PZ -2.85472 0.00000 0.00000 -2.85951 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 3.57955 0.00000 4.54089
|
|
22 12PZ -1.84646 0.00000 0.00000 -0.52092 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.15188 0.00000 0.27399
|
|
25 13PZ -0.25392 0.00000 0.00000 -0.08355 0.00000
|
|
26 14D 0 -1.35836 0.00000 0.00000 1.47339 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 -0.03565 0.00000 -1.09399
|
|
29 14D+2 -2.46439 0.00000 0.00000 1.47672 0.00000
|
|
30 14D-2 0.00000 2.16143 0.00000 0.00000 0.00000
|
|
31 15D 0 -4.28254 0.00000 0.00000 2.63510 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 -3.04330 0.00000 -0.92544
|
|
34 15D+2 -6.30542 0.00000 0.00000 1.58151 0.00000
|
|
35 15D-2 0.00000 5.54998 0.00000 0.00000 0.00000
|
|
36 16D 0 1.66417 0.00000 0.00000 -1.34385 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 -1.15254 0.00000 -1.11904
|
|
39 16D+2 1.16119 0.00000 0.00000 -1.87167 0.00000
|
|
40 16D-2 0.00000 -2.70567 0.00000 0.00000 0.00000
|
|
41 17D 0 -0.64170 0.00000 0.00000 0.59635 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 1.06739 0.00000 0.48011
|
|
44 17D+2 -0.06732 0.00000 0.00000 1.08059 0.00000
|
|
45 17D-2 0.00000 1.26401 0.00000 0.00000 0.00000
|
|
46 18F 0 0.32699 0.00000 0.00000 -0.47759 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 -0.88162 0.00000 0.10831
|
|
49 18F+2 0.30405 0.00000 0.00000 -0.33037 0.00000
|
|
50 18F-2 0.00000 -1.01049 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 -0.26792 0.00000 0.01868
|
|
53 19F 0 1.86704 0.00000 0.00000 -0.32858 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 -0.75617 0.00000 -0.54960
|
|
56 19F+2 1.78229 0.00000 0.00000 0.44358 0.00000
|
|
57 19F-2 0.00000 -2.87159 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 -1.60242 0.00000 0.15449
|
|
60 20F 0 0.19081 0.00000 0.00000 0.31203 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.25777 0.00000 0.13865
|
|
63 20F+2 0.42554 0.00000 0.00000 0.43553 0.00000
|
|
64 20F-2 0.00000 0.26840 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 -0.41033 0.00000 -0.34010
|
|
67 21G 0 0.42830 0.00000 0.00000 -0.42637 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.70367 0.00000 -0.42361
|
|
70 21G+2 0.76563 0.00000 0.00000 -0.75998 0.00000
|
|
71 21G-2 0.00000 0.45085 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.28286 0.00000 -0.61653
|
|
74 21G+4 0.75655 0.00000 0.00000 -0.42010 0.00000
|
|
75 21G-4 0.00000 -1.27124 0.00000 0.00000 0.00000
|
|
76 22G 0 0.04415 0.00000 0.00000 -0.39085 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.54553 0.00000 0.05007
|
|
79 22G+2 0.27695 0.00000 0.00000 -0.55460 0.00000
|
|
80 22G-2 0.00000 0.21736 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.79090 0.00000 -0.05973
|
|
83 22G+4 0.72830 0.00000 0.00000 0.04913 0.00000
|
|
84 22G-4 0.00000 -0.60062 0.00000 0.00000 0.00000
|
|
85 23H 0 -0.63147 0.00000 0.00000 0.37623 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 -0.29362 0.00000 0.41176
|
|
88 23H+2 -0.83691 0.00000 0.00000 0.43625 0.00000
|
|
89 23H-2 0.00000 0.19935 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 -0.11446 0.00000 0.35657
|
|
92 23H+4 -0.48041 0.00000 0.00000 -0.05981 0.00000
|
|
93 23H-4 0.00000 0.91091 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.23039 0.00000 -0.13000
|
|
96 2 O 1S -0.01453 0.00000 -0.03187 -0.04328 0.06761
|
|
97 2S 0.06751 0.00000 0.24306 0.43261 -1.00399
|
|
98 3S 0.02683 0.00000 0.62510 1.39779 -3.88869
|
|
99 4S 1.87401 0.00000 0.90775 -1.38744 6.33811
|
|
100 5S -5.97077 0.00000 -3.93166 1.09109 -3.73496
|
|
101 6S -4.42205 0.00000 -3.03480 0.37135 -5.61463
|
|
102 7PX 0.00000 0.08494 0.00000 0.00000 0.00000
|
|
103 7PY -0.06570 0.00000 -0.15115 -0.14141 -0.04179
|
|
104 7PZ 0.12255 0.00000 0.12331 0.02368 0.03916
|
|
105 8PX 0.00000 0.21007 0.00000 0.00000 0.00000
|
|
106 8PY -0.40679 0.00000 -0.42985 -0.19417 0.21946
|
|
107 8PZ 0.49978 0.00000 0.27901 -0.00969 -0.10910
|
|
108 9PX 0.00000 -0.45529 0.00000 0.00000 0.00000
|
|
109 9PY 1.61635 0.00000 1.57302 0.50903 -1.68481
|
|
110 9PZ -1.65913 0.00000 -0.92111 -0.02103 0.93966
|
|
111 10PX 0.00000 -3.48270 0.00000 0.00000 0.00000
|
|
112 10PY 2.93682 0.00000 2.50178 0.98782 5.31149
|
|
113 10PZ -4.21992 0.00000 -3.28168 1.82910 -3.31673
|
|
114 11PX 0.00000 -0.17731 0.00000 0.00000 0.00000
|
|
115 11PY 0.34741 0.00000 0.25238 0.05750 0.67076
|
|
116 11PZ -0.27688 0.00000 -0.25632 0.19709 -0.39098
|
|
117 12D 0 -0.03441 0.00000 -0.00017 0.02441 -0.00329
|
|
118 12D+1 0.00000 -0.03218 0.00000 0.00000 0.00000
|
|
119 12D-1 0.07020 0.00000 0.05327 0.01270 -0.00359
|
|
120 12D+2 0.01283 0.00000 0.03427 0.03568 -0.00627
|
|
121 12D-2 0.00000 0.05200 0.00000 0.00000 0.00000
|
|
122 13D 0 0.49841 0.00000 0.06732 -0.39119 0.01206
|
|
123 13D+1 0.00000 0.49416 0.00000 0.00000 0.00000
|
|
124 13D-1 -0.90171 0.00000 -0.72611 -0.12479 -0.36448
|
|
125 13D+2 -0.10796 0.00000 -0.34216 -0.46562 -0.28768
|
|
126 13D-2 0.00000 -0.82652 0.00000 0.00000 0.00000
|
|
127 14D 0 -1.04219 0.00000 -0.06484 0.90486 -0.13813
|
|
128 14D+1 0.00000 -1.02446 0.00000 0.00000 0.00000
|
|
129 14D-1 2.45438 0.00000 1.88567 0.11503 0.35599
|
|
130 14D+2 0.61929 0.00000 1.07032 0.96931 0.21378
|
|
131 14D-2 0.00000 1.71064 0.00000 0.00000 0.00000
|
|
132 15D 0 -0.78325 0.00000 -0.52663 0.93402 0.17174
|
|
133 15D+1 0.00000 -1.07499 0.00000 0.00000 0.00000
|
|
134 15D-1 1.51024 0.00000 1.45333 -0.59266 2.02259
|
|
135 15D+2 0.30583 0.00000 0.47686 0.65598 1.59550
|
|
136 15D-2 0.00000 1.78393 0.00000 0.00000 0.00000
|
|
137 16F 0 -0.01386 0.00000 -0.00463 0.00221 0.00536
|
|
138 16F+1 0.00000 0.00113 0.00000 0.00000 0.00000
|
|
139 16F-1 -0.02811 0.00000 -0.00262 0.00933 0.00025
|
|
140 16F+2 -0.03172 0.00000 -0.00850 0.00810 0.01112
|
|
141 16F-2 0.00000 -0.01447 0.00000 0.00000 0.00000
|
|
142 16F+3 0.00000 -0.01499 0.00000 0.00000 0.00000
|
|
143 16F-3 0.00732 0.00000 0.00858 -0.00050 -0.01322
|
|
144 17F 0 0.17785 0.00000 0.22515 0.12823 -0.12270
|
|
145 17F+1 0.00000 -0.03612 0.00000 0.00000 0.00000
|
|
146 17F-1 0.46531 0.00000 0.06299 -0.14943 0.01363
|
|
147 17F+2 0.41832 0.00000 0.38653 0.15723 -0.17229
|
|
148 17F-2 0.00000 0.19968 0.00000 0.00000 0.00000
|
|
149 17F+3 0.00000 0.18103 0.00000 0.00000 0.00000
|
|
150 17F-3 -0.09916 0.00000 -0.21383 -0.21643 0.10810
|
|
151 18F 0 0.10651 0.00000 0.32801 0.23151 0.36696
|
|
152 18F+1 0.00000 -0.12715 0.00000 0.00000 0.00000
|
|
153 18F-1 0.92608 0.00000 0.56826 -0.68500 0.30327
|
|
154 18F+2 0.55127 0.00000 0.64727 0.09127 0.79085
|
|
155 18F-2 0.00000 1.01444 0.00000 0.00000 0.00000
|
|
156 18F+3 0.00000 1.03342 0.00000 0.00000 0.00000
|
|
157 18F-3 0.06227 0.00000 -0.22782 -0.46587 -0.47602
|
|
158 19G 0 -0.02379 0.00000 -0.01530 0.00262 -0.00225
|
|
159 19G+1 0.00000 -0.00575 0.00000 0.00000 0.00000
|
|
160 19G-1 -0.00838 0.00000 0.01502 0.02230 -0.00600
|
|
161 19G+2 -0.03160 0.00000 -0.01825 0.00645 -0.00107
|
|
162 19G-2 0.00000 -0.01140 0.00000 0.00000 0.00000
|
|
163 19G+3 0.00000 -0.02683 0.00000 0.00000 0.00000
|
|
164 19G-3 0.01268 0.00000 0.02873 0.02118 -0.00422
|
|
165 19G+4 -0.00147 0.00000 0.01213 0.02110 -0.00057
|
|
166 19G-4 0.00000 0.01798 0.00000 0.00000 0.00000
|
|
167 20G 0 0.34343 0.00000 0.19812 -0.07755 0.05736
|
|
168 20G+1 0.00000 0.07679 0.00000 0.00000 0.00000
|
|
169 20G-1 0.13659 0.00000 -0.15731 -0.27958 0.00021
|
|
170 20G+2 0.41421 0.00000 0.25445 -0.12717 0.10932
|
|
171 20G-2 0.00000 0.17829 0.00000 0.00000 0.00000
|
|
172 20G+3 0.00000 0.42294 0.00000 0.00000 0.00000
|
|
173 20G-3 -0.15714 0.00000 -0.29616 -0.23410 -0.14547
|
|
174 20G+4 0.02868 0.00000 -0.12020 -0.24155 -0.08252
|
|
175 20G-4 0.00000 -0.30554 0.00000 0.00000 0.00000
|
|
176 21H 0 -0.01990 0.00000 0.02644 0.00789 -0.01076
|
|
177 21H+1 0.00000 -0.00650 0.00000 0.00000 0.00000
|
|
178 21H-1 0.00273 0.00000 0.04095 0.02122 -0.01665
|
|
179 21H+2 -0.00592 0.00000 0.02743 0.00961 0.00279
|
|
180 21H-2 0.00000 -0.00670 0.00000 0.00000 0.00000
|
|
181 21H+3 0.00000 0.00442 0.00000 0.00000 0.00000
|
|
182 21H-3 -0.01035 0.00000 0.02926 0.04571 -0.00176
|
|
183 21H+4 0.00114 0.00000 0.03686 0.05446 0.02681
|
|
184 21H-4 0.00000 -0.02741 0.00000 0.00000 0.00000
|
|
185 21H+5 0.00000 -0.02088 0.00000 0.00000 0.00000
|
|
186 21H-5 -0.01330 0.00000 -0.01859 -0.01795 -0.02320
|
|
187 3 O 1S -0.01453 0.00000 0.03187 -0.04328 -0.06761
|
|
188 2S 0.06751 0.00000 -0.24306 0.43261 1.00399
|
|
189 3S 0.02683 0.00000 -0.62510 1.39779 3.88869
|
|
190 4S 1.87401 0.00000 -0.90775 -1.38744 -6.33811
|
|
191 5S -5.97077 0.00000 3.93166 1.09109 3.73496
|
|
192 6S -4.42205 0.00000 3.03480 0.37135 5.61463
|
|
193 7PX 0.00000 -0.08494 0.00000 0.00000 0.00000
|
|
194 7PY 0.06570 0.00000 -0.15115 0.14141 -0.04179
|
|
195 7PZ 0.12255 0.00000 -0.12331 0.02368 -0.03916
|
|
196 8PX 0.00000 -0.21007 0.00000 0.00000 0.00000
|
|
197 8PY 0.40679 0.00000 -0.42985 0.19417 0.21946
|
|
198 8PZ 0.49978 0.00000 -0.27901 -0.00969 0.10910
|
|
199 9PX 0.00000 0.45529 0.00000 0.00000 0.00000
|
|
200 9PY -1.61635 0.00000 1.57302 -0.50903 -1.68481
|
|
201 9PZ -1.65913 0.00000 0.92111 -0.02103 -0.93966
|
|
202 10PX 0.00000 3.48270 0.00000 0.00000 0.00000
|
|
203 10PY -2.93682 0.00000 2.50178 -0.98782 5.31149
|
|
204 10PZ -4.21992 0.00000 3.28168 1.82910 3.31673
|
|
205 11PX 0.00000 0.17731 0.00000 0.00000 0.00000
|
|
206 11PY -0.34741 0.00000 0.25238 -0.05750 0.67076
|
|
207 11PZ -0.27688 0.00000 0.25632 0.19709 0.39098
|
|
208 12D 0 -0.03441 0.00000 0.00017 0.02441 0.00329
|
|
209 12D+1 0.00000 0.03218 0.00000 0.00000 0.00000
|
|
210 12D-1 -0.07020 0.00000 0.05327 -0.01270 -0.00359
|
|
211 12D+2 0.01283 0.00000 -0.03427 0.03568 0.00627
|
|
212 12D-2 0.00000 0.05200 0.00000 0.00000 0.00000
|
|
213 13D 0 0.49841 0.00000 -0.06732 -0.39119 -0.01206
|
|
214 13D+1 0.00000 -0.49416 0.00000 0.00000 0.00000
|
|
215 13D-1 0.90171 0.00000 -0.72611 0.12479 -0.36448
|
|
216 13D+2 -0.10796 0.00000 0.34216 -0.46562 0.28768
|
|
217 13D-2 0.00000 -0.82652 0.00000 0.00000 0.00000
|
|
218 14D 0 -1.04219 0.00000 0.06484 0.90486 0.13813
|
|
219 14D+1 0.00000 1.02446 0.00000 0.00000 0.00000
|
|
220 14D-1 -2.45438 0.00000 1.88567 -0.11503 0.35599
|
|
221 14D+2 0.61929 0.00000 -1.07032 0.96931 -0.21378
|
|
222 14D-2 0.00000 1.71064 0.00000 0.00000 0.00000
|
|
223 15D 0 -0.78325 0.00000 0.52663 0.93402 -0.17174
|
|
224 15D+1 0.00000 1.07499 0.00000 0.00000 0.00000
|
|
225 15D-1 -1.51024 0.00000 1.45333 0.59266 2.02259
|
|
226 15D+2 0.30583 0.00000 -0.47686 0.65598 -1.59550
|
|
227 15D-2 0.00000 1.78393 0.00000 0.00000 0.00000
|
|
228 16F 0 -0.01386 0.00000 0.00463 0.00221 -0.00536
|
|
229 16F+1 0.00000 -0.00113 0.00000 0.00000 0.00000
|
|
230 16F-1 0.02811 0.00000 -0.00262 -0.00933 0.00025
|
|
231 16F+2 -0.03172 0.00000 0.00850 0.00810 -0.01112
|
|
232 16F-2 0.00000 -0.01447 0.00000 0.00000 0.00000
|
|
233 16F+3 0.00000 0.01499 0.00000 0.00000 0.00000
|
|
234 16F-3 -0.00732 0.00000 0.00858 0.00050 -0.01322
|
|
235 17F 0 0.17785 0.00000 -0.22515 0.12823 0.12270
|
|
236 17F+1 0.00000 0.03612 0.00000 0.00000 0.00000
|
|
237 17F-1 -0.46531 0.00000 0.06299 0.14943 0.01363
|
|
238 17F+2 0.41832 0.00000 -0.38653 0.15723 0.17229
|
|
239 17F-2 0.00000 0.19968 0.00000 0.00000 0.00000
|
|
240 17F+3 0.00000 -0.18103 0.00000 0.00000 0.00000
|
|
241 17F-3 0.09916 0.00000 -0.21383 0.21643 0.10810
|
|
242 18F 0 0.10651 0.00000 -0.32801 0.23151 -0.36696
|
|
243 18F+1 0.00000 0.12715 0.00000 0.00000 0.00000
|
|
244 18F-1 -0.92608 0.00000 0.56826 0.68500 0.30327
|
|
245 18F+2 0.55127 0.00000 -0.64727 0.09127 -0.79085
|
|
246 18F-2 0.00000 1.01444 0.00000 0.00000 0.00000
|
|
247 18F+3 0.00000 -1.03342 0.00000 0.00000 0.00000
|
|
248 18F-3 -0.06227 0.00000 -0.22782 0.46587 -0.47602
|
|
249 19G 0 -0.02379 0.00000 0.01530 0.00262 0.00225
|
|
250 19G+1 0.00000 0.00575 0.00000 0.00000 0.00000
|
|
251 19G-1 0.00838 0.00000 0.01502 -0.02230 -0.00600
|
|
252 19G+2 -0.03160 0.00000 0.01825 0.00645 0.00107
|
|
253 19G-2 0.00000 -0.01140 0.00000 0.00000 0.00000
|
|
254 19G+3 0.00000 0.02683 0.00000 0.00000 0.00000
|
|
255 19G-3 -0.01268 0.00000 0.02873 -0.02118 -0.00422
|
|
256 19G+4 -0.00147 0.00000 -0.01213 0.02110 0.00057
|
|
257 19G-4 0.00000 0.01798 0.00000 0.00000 0.00000
|
|
258 20G 0 0.34343 0.00000 -0.19812 -0.07755 -0.05736
|
|
259 20G+1 0.00000 -0.07679 0.00000 0.00000 0.00000
|
|
260 20G-1 -0.13659 0.00000 -0.15731 0.27958 0.00021
|
|
261 20G+2 0.41421 0.00000 -0.25445 -0.12717 -0.10932
|
|
262 20G-2 0.00000 0.17829 0.00000 0.00000 0.00000
|
|
263 20G+3 0.00000 -0.42294 0.00000 0.00000 0.00000
|
|
264 20G-3 0.15714 0.00000 -0.29616 0.23410 -0.14547
|
|
265 20G+4 0.02868 0.00000 0.12020 -0.24155 0.08252
|
|
266 20G-4 0.00000 -0.30554 0.00000 0.00000 0.00000
|
|
267 21H 0 -0.01990 0.00000 -0.02644 0.00789 0.01076
|
|
268 21H+1 0.00000 0.00650 0.00000 0.00000 0.00000
|
|
269 21H-1 -0.00273 0.00000 0.04095 -0.02122 -0.01665
|
|
270 21H+2 -0.00592 0.00000 -0.02743 0.00961 -0.00279
|
|
271 21H-2 0.00000 -0.00670 0.00000 0.00000 0.00000
|
|
272 21H+3 0.00000 -0.00442 0.00000 0.00000 0.00000
|
|
273 21H-3 0.01035 0.00000 0.02926 -0.04571 -0.00176
|
|
274 21H+4 0.00114 0.00000 -0.03686 0.05446 -0.02681
|
|
275 21H-4 0.00000 -0.02741 0.00000 0.00000 0.00000
|
|
276 21H+5 0.00000 0.02088 0.00000 0.00000 0.00000
|
|
277 21H-5 0.01330 0.00000 -0.01859 0.01795 -0.02320
|
|
201 202 203 204 205
|
|
(A1)--V (B2)--V (A2)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 12.01492 14.20692 14.20765 14.22243 14.22249
|
|
1 1 S 1S -0.02645 0.00000 0.00000 0.00000 -0.00002
|
|
2 2S -0.02066 0.00000 0.00000 0.00000 0.00069
|
|
3 3S -0.63297 0.00000 0.00000 0.00000 -0.00199
|
|
4 4S -3.11150 0.00000 0.00000 0.00000 -0.00711
|
|
5 5S 4.63903 0.00000 0.00000 0.00000 -0.00446
|
|
6 6S 9.51578 0.00000 0.00000 0.00000 0.03964
|
|
7 7S 2.11373 0.00000 0.00000 0.00000 0.00676
|
|
8 8PX 0.00000 0.00000 0.00000 -0.00008 0.00000
|
|
9 8PY 0.00000 0.01597 0.00000 0.00000 0.00000
|
|
10 8PZ 0.04274 0.00000 0.00000 0.00000 -0.00007
|
|
11 9PX 0.00000 0.00000 0.00000 -0.00009 0.00000
|
|
12 9PY 0.00000 0.00574 0.00000 0.00000 0.00000
|
|
13 9PZ 0.02517 0.00000 0.00000 0.00000 0.00019
|
|
14 10PX 0.00000 0.00000 0.00000 -0.00027 0.00000
|
|
15 10PY 0.00000 -0.07245 0.00000 0.00000 0.00000
|
|
16 10PZ 0.51897 0.00000 0.00000 0.00000 0.00321
|
|
17 11PX 0.00000 0.00000 0.00000 0.00020 0.00000
|
|
18 11PY 0.00000 0.09056 0.00000 0.00000 0.00000
|
|
19 11PZ -4.21916 0.00000 0.00000 0.00000 -0.01036
|
|
20 12PX 0.00000 0.00000 0.00000 0.00496 0.00000
|
|
21 12PY 0.00000 0.08776 0.00000 0.00000 0.00000
|
|
22 12PZ -2.89026 0.00000 0.00000 0.00000 -0.01134
|
|
23 13PX 0.00000 0.00000 0.00000 0.00009 0.00000
|
|
24 13PY 0.00000 -0.00672 0.00000 0.00000 0.00000
|
|
25 13PZ -0.21810 0.00000 0.00000 0.00000 -0.00103
|
|
26 14D 0 0.41996 0.00000 0.00000 0.00000 0.00079
|
|
27 14D+1 0.00000 0.00000 0.00000 -0.00314 0.00000
|
|
28 14D-1 0.00000 -0.00298 0.00000 0.00000 0.00000
|
|
29 14D+2 -0.39053 0.00000 0.00000 0.00000 -0.00176
|
|
30 14D-2 0.00000 0.00000 -0.01964 0.00000 0.00000
|
|
31 15D 0 0.61817 0.00000 0.00000 0.00000 -0.00679
|
|
32 15D+1 0.00000 0.00000 0.00000 -0.00088 0.00000
|
|
33 15D-1 0.00000 -0.13420 0.00000 0.00000 0.00000
|
|
34 15D+2 -0.68689 0.00000 0.00000 0.00000 -0.01296
|
|
35 15D-2 0.00000 0.00000 0.03546 0.00000 0.00000
|
|
36 16D 0 -0.49107 0.00000 0.00000 0.00000 0.00576
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00153 0.00000
|
|
38 16D-1 0.00000 0.07020 0.00000 0.00000 0.00000
|
|
39 16D+2 -1.25158 0.00000 0.00000 0.00000 0.00492
|
|
40 16D-2 0.00000 0.00000 -0.03589 0.00000 0.00000
|
|
41 17D 0 0.19054 0.00000 0.00000 0.00000 -0.00278
|
|
42 17D+1 0.00000 0.00000 0.00000 -0.00108 0.00000
|
|
43 17D-1 0.00000 -0.02221 0.00000 0.00000 0.00000
|
|
44 17D+2 0.57514 0.00000 0.00000 0.00000 -0.00152
|
|
45 17D-2 0.00000 0.00000 0.01773 0.00000 0.00000
|
|
46 18F 0 -0.18362 0.00000 0.00000 0.00000 -0.00012
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00148 0.00000
|
|
48 18F-1 0.00000 -0.03214 0.00000 0.00000 0.00000
|
|
49 18F+2 -0.07582 0.00000 0.00000 0.00000 -0.00100
|
|
50 18F-2 0.00000 0.00000 0.02040 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 -0.00262 0.00000
|
|
52 18F-3 0.00000 -0.01542 0.00000 0.00000 0.00000
|
|
53 19F 0 -0.42744 0.00000 0.00000 0.00000 0.00598
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00026 0.00000
|
|
55 19F-1 0.00000 0.03231 0.00000 0.00000 0.00000
|
|
56 19F+2 -0.42709 0.00000 0.00000 0.00000 0.00521
|
|
57 19F-2 0.00000 0.00000 -0.02452 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00083 0.00000
|
|
59 19F-3 0.00000 -0.04393 0.00000 0.00000 0.00000
|
|
60 20F 0 0.39169 0.00000 0.00000 0.00000 -0.00234
|
|
61 20F+1 0.00000 0.00000 0.00000 -0.00189 0.00000
|
|
62 20F-1 0.00000 -0.00618 0.00000 0.00000 0.00000
|
|
63 20F+2 0.64670 0.00000 0.00000 0.00000 -0.00014
|
|
64 20F-2 0.00000 0.00000 0.01445 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 -0.00203 0.00000
|
|
66 20F-3 0.00000 0.01005 0.00000 0.00000 0.00000
|
|
67 21G 0 0.16042 0.00000 0.00000 0.00000 -0.00112
|
|
68 21G+1 0.00000 0.00000 0.00000 -0.00331 0.00000
|
|
69 21G-1 0.00000 0.04442 0.00000 0.00000 0.00000
|
|
70 21G+2 0.06205 0.00000 0.00000 0.00000 0.00487
|
|
71 21G-2 0.00000 0.00000 -0.02096 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00395 0.00000
|
|
73 21G-3 0.00000 0.02583 0.00000 0.00000 0.00000
|
|
74 21G+4 -0.48656 0.00000 0.00000 0.00000 -0.00130
|
|
75 21G-4 0.00000 0.00000 -0.01646 0.00000 0.00000
|
|
76 22G 0 -0.09881 0.00000 0.00000 0.00000 0.00122
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00280 0.00000
|
|
78 22G-1 0.00000 -0.00430 0.00000 0.00000 0.00000
|
|
79 22G+2 -0.13850 0.00000 0.00000 0.00000 -0.00098
|
|
80 22G-2 0.00000 0.00000 0.00895 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 -0.00088 0.00000
|
|
82 22G-3 0.00000 0.01363 0.00000 0.00000 0.00000
|
|
83 22G+4 -0.05349 0.00000 0.00000 0.00000 0.00220
|
|
84 22G-4 0.00000 0.00000 -0.00347 0.00000 0.00000
|
|
85 23H 0 0.14254 0.00000 0.00000 0.00000 0.00562
|
|
86 23H+1 0.00000 0.00000 0.00000 0.01014 0.00000
|
|
87 23H-1 0.00000 -0.01276 0.00000 0.00000 0.00000
|
|
88 23H+2 0.25786 0.00000 0.00000 0.00000 -0.00984
|
|
89 23H-2 0.00000 0.00000 -0.01192 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 -0.00272 0.00000
|
|
91 23H-3 0.00000 -0.03923 0.00000 0.00000 0.00000
|
|
92 23H+4 0.37134 0.00000 0.00000 0.00000 -0.00076
|
|
93 23H-4 0.00000 0.00000 0.03873 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 -0.00184 0.00000
|
|
95 23H-5 0.00000 0.01934 0.00000 0.00000 0.00000
|
|
96 2 O 1S 0.06347 -0.00113 0.00000 0.00000 0.00003
|
|
97 2S -0.95705 0.01471 0.00000 0.00000 -0.00012
|
|
98 3S -3.72439 0.06247 0.00000 0.00000 -0.00059
|
|
99 4S 6.13257 -0.08173 0.00000 0.00000 0.00362
|
|
100 5S -3.47945 -0.06757 0.00000 0.00000 -0.00858
|
|
101 6S -5.51721 0.00890 0.00000 0.00000 -0.01597
|
|
102 7PX 0.00000 0.00000 0.00957 0.00102 0.00000
|
|
103 7PY -0.06223 0.00494 0.00000 0.00000 0.00274
|
|
104 7PZ 0.02685 -0.00240 0.00000 0.00000 0.00178
|
|
105 8PX 0.00000 0.00000 -0.00581 -0.00139 0.00000
|
|
106 8PY 0.17371 -0.02034 0.00000 0.00000 -0.00348
|
|
107 8PZ -0.12789 0.00891 0.00000 0.00000 -0.00109
|
|
108 9PX 0.00000 0.00000 -0.01760 0.00133 0.00000
|
|
109 9PY -1.60481 0.08707 0.00000 0.00000 0.00246
|
|
110 9PZ 0.93915 -0.04323 0.00000 0.00000 -0.00345
|
|
111 10PX 0.00000 0.00000 0.01373 -0.00442 0.00000
|
|
112 10PY 5.88196 -0.02988 0.00000 0.00000 0.01101
|
|
113 10PZ -2.57001 -0.01180 0.00000 0.00000 -0.00641
|
|
114 11PX 0.00000 0.00000 0.00651 -0.00031 0.00000
|
|
115 11PY 0.67685 -0.00010 0.00000 0.00000 0.00290
|
|
116 11PZ -0.27540 -0.00246 0.00000 0.00000 -0.00021
|
|
117 12D 0 0.00605 0.00069 0.00000 0.00000 -0.00007
|
|
118 12D+1 0.00000 0.00000 -0.00035 0.00003 0.00000
|
|
119 12D-1 -0.00205 0.00116 0.00000 0.00000 0.00002
|
|
120 12D+2 0.00136 0.00210 0.00000 0.00000 0.00010
|
|
121 12D-2 0.00000 0.00000 0.00131 -0.00021 0.00000
|
|
122 13D 0 -0.14339 -0.00074 0.00000 0.00000 0.00058
|
|
123 13D+1 0.00000 0.00000 0.00287 -0.00010 0.00000
|
|
124 13D-1 -0.35396 0.00128 0.00000 0.00000 -0.00097
|
|
125 13D+2 -0.37913 0.00186 0.00000 0.00000 0.00073
|
|
126 13D-2 0.00000 0.00000 -0.00329 -0.00069 0.00000
|
|
127 14D 0 0.29485 0.00954 0.00000 0.00000 -0.00259
|
|
128 14D+1 0.00000 0.00000 -0.01339 0.00047 0.00000
|
|
129 14D-1 0.29913 0.02315 0.00000 0.00000 0.00503
|
|
130 14D+2 0.46684 0.02207 0.00000 0.00000 -0.00106
|
|
131 14D-2 0.00000 0.00000 0.02048 0.00127 0.00000
|
|
132 15D 0 0.65538 -0.00457 0.00000 0.00000 0.00263
|
|
133 15D+1 0.00000 0.00000 -0.00128 -0.00064 0.00000
|
|
134 15D-1 1.76584 -0.00726 0.00000 0.00000 0.00197
|
|
135 15D+2 1.98400 -0.01702 0.00000 0.00000 0.00351
|
|
136 15D-2 0.00000 0.00000 -0.01870 0.00170 0.00000
|
|
137 16F 0 0.01041 -0.00058 0.00000 0.00000 0.00029
|
|
138 16F+1 0.00000 0.00000 0.00112 0.00048 0.00000
|
|
139 16F-1 0.00452 0.00001 0.00000 0.00000 0.00061
|
|
140 16F+2 0.01675 0.00056 0.00000 0.00000 -0.00015
|
|
141 16F-2 0.00000 0.00000 0.00145 0.00019 0.00000
|
|
142 16F+3 0.00000 0.00000 0.00171 0.00006 0.00000
|
|
143 16F-3 -0.00800 -0.00007 0.00000 0.00000 0.00009
|
|
144 17F 0 -0.04773 0.00344 0.00000 0.00000 -0.00033
|
|
145 17F+1 0.00000 0.00000 0.00345 -0.00060 0.00000
|
|
146 17F-1 -0.08819 -0.00131 0.00000 0.00000 0.00124
|
|
147 17F+2 -0.11662 0.00990 0.00000 0.00000 0.00202
|
|
148 17F-2 0.00000 0.00000 0.00708 -0.00134 0.00000
|
|
149 17F+3 0.00000 0.00000 0.01064 0.00087 0.00000
|
|
150 17F-3 0.07746 -0.00965 0.00000 0.00000 0.00114
|
|
151 18F 0 0.53289 0.00491 0.00000 0.00000 0.00078
|
|
152 18F+1 0.00000 0.00000 -0.01020 -0.00025 0.00000
|
|
153 18F-1 -0.08421 -0.00492 0.00000 0.00000 -0.00105
|
|
154 18F+2 0.76425 -0.00746 0.00000 0.00000 0.00046
|
|
155 18F-2 0.00000 0.00000 -0.00018 0.00013 0.00000
|
|
156 18F+3 0.00000 0.00000 -0.00780 0.00069 0.00000
|
|
157 18F-3 -0.71287 0.00472 0.00000 0.00000 0.00014
|
|
158 19G 0 0.00256 -0.00088 0.00000 0.00000 -0.00006
|
|
159 19G+1 0.00000 0.00000 0.00041 0.00059 0.00000
|
|
160 19G-1 0.00883 -0.00038 0.00000 0.00000 0.00033
|
|
161 19G+2 0.00289 0.00249 0.00000 0.00000 -0.00133
|
|
162 19G-2 0.00000 0.00000 0.00312 0.00128 0.00000
|
|
163 19G+3 0.00000 0.00000 -0.00693 -0.00079 0.00000
|
|
164 19G-3 0.00459 0.00636 0.00000 0.00000 -0.00087
|
|
165 19G+4 0.00194 -0.00094 0.00000 0.00000 0.00057
|
|
166 19G-4 0.00000 0.00000 -0.00019 -0.00057 0.00000
|
|
167 20G 0 0.04234 0.00148 0.00000 0.00000 -0.00027
|
|
168 20G+1 0.00000 0.00000 -0.00266 -0.00070 0.00000
|
|
169 20G-1 -0.19009 -0.00226 0.00000 0.00000 -0.00043
|
|
170 20G+2 0.01738 -0.00427 0.00000 0.00000 0.00054
|
|
171 20G-2 0.00000 0.00000 0.00010 -0.00024 0.00000
|
|
172 20G+3 0.00000 0.00000 0.00358 -0.00021 0.00000
|
|
173 20G-3 -0.19903 -0.00264 0.00000 0.00000 -0.00027
|
|
174 20G+4 -0.15599 -0.00024 0.00000 0.00000 0.00075
|
|
175 20G-4 0.00000 0.00000 0.00037 -0.00058 0.00000
|
|
176 21H 0 0.02442 -0.30627 0.00000 0.00000 -0.17329
|
|
177 21H+1 0.00000 0.00000 0.34517 -0.26664 0.00000
|
|
178 21H-1 0.04141 -0.05207 0.00000 0.00000 -0.16416
|
|
179 21H+2 0.01609 0.16853 0.00000 0.00000 0.35349
|
|
180 21H-2 0.00000 0.00000 0.00990 -0.31037 0.00000
|
|
181 21H+3 0.00000 0.00000 0.14702 0.41101 0.00000
|
|
182 21H-3 0.04419 -0.19737 0.00000 0.00000 0.39115
|
|
183 21H+4 0.03927 0.43921 0.00000 0.00000 -0.35313
|
|
184 21H-4 0.00000 0.00000 0.45595 0.35162 0.00000
|
|
185 21H+5 0.00000 0.00000 -0.38915 -0.20008 0.00000
|
|
186 21H-5 -0.01053 0.37851 0.00000 0.00000 -0.20097
|
|
187 3 O 1S 0.06347 0.00113 0.00000 0.00000 0.00003
|
|
188 2S -0.95705 -0.01471 0.00000 0.00000 -0.00012
|
|
189 3S -3.72439 -0.06247 0.00000 0.00000 -0.00059
|
|
190 4S 6.13257 0.08173 0.00000 0.00000 0.00362
|
|
191 5S -3.47945 0.06757 0.00000 0.00000 -0.00858
|
|
192 6S -5.51721 -0.00890 0.00000 0.00000 -0.01597
|
|
193 7PX 0.00000 0.00000 -0.00957 0.00102 0.00000
|
|
194 7PY 0.06223 0.00494 0.00000 0.00000 -0.00274
|
|
195 7PZ 0.02685 0.00240 0.00000 0.00000 0.00178
|
|
196 8PX 0.00000 0.00000 0.00581 -0.00139 0.00000
|
|
197 8PY -0.17371 -0.02034 0.00000 0.00000 0.00348
|
|
198 8PZ -0.12789 -0.00891 0.00000 0.00000 -0.00109
|
|
199 9PX 0.00000 0.00000 0.01760 0.00133 0.00000
|
|
200 9PY 1.60481 0.08707 0.00000 0.00000 -0.00246
|
|
201 9PZ 0.93915 0.04323 0.00000 0.00000 -0.00345
|
|
202 10PX 0.00000 0.00000 -0.01373 -0.00442 0.00000
|
|
203 10PY -5.88196 -0.02988 0.00000 0.00000 -0.01101
|
|
204 10PZ -2.57001 0.01180 0.00000 0.00000 -0.00641
|
|
205 11PX 0.00000 0.00000 -0.00651 -0.00031 0.00000
|
|
206 11PY -0.67685 -0.00010 0.00000 0.00000 -0.00290
|
|
207 11PZ -0.27540 0.00246 0.00000 0.00000 -0.00021
|
|
208 12D 0 0.00605 -0.00069 0.00000 0.00000 -0.00007
|
|
209 12D+1 0.00000 0.00000 0.00035 0.00003 0.00000
|
|
210 12D-1 0.00205 0.00116 0.00000 0.00000 -0.00002
|
|
211 12D+2 0.00136 -0.00210 0.00000 0.00000 0.00010
|
|
212 12D-2 0.00000 0.00000 0.00131 0.00021 0.00000
|
|
213 13D 0 -0.14339 0.00074 0.00000 0.00000 0.00058
|
|
214 13D+1 0.00000 0.00000 -0.00287 -0.00010 0.00000
|
|
215 13D-1 0.35396 0.00128 0.00000 0.00000 0.00097
|
|
216 13D+2 -0.37913 -0.00186 0.00000 0.00000 0.00073
|
|
217 13D-2 0.00000 0.00000 -0.00329 0.00069 0.00000
|
|
218 14D 0 0.29485 -0.00954 0.00000 0.00000 -0.00259
|
|
219 14D+1 0.00000 0.00000 0.01339 0.00047 0.00000
|
|
220 14D-1 -0.29913 0.02315 0.00000 0.00000 -0.00503
|
|
221 14D+2 0.46684 -0.02207 0.00000 0.00000 -0.00106
|
|
222 14D-2 0.00000 0.00000 0.02048 -0.00127 0.00000
|
|
223 15D 0 0.65538 0.00457 0.00000 0.00000 0.00263
|
|
224 15D+1 0.00000 0.00000 0.00128 -0.00064 0.00000
|
|
225 15D-1 -1.76584 -0.00726 0.00000 0.00000 -0.00197
|
|
226 15D+2 1.98400 0.01702 0.00000 0.00000 0.00351
|
|
227 15D-2 0.00000 0.00000 -0.01870 -0.00170 0.00000
|
|
228 16F 0 0.01041 0.00058 0.00000 0.00000 0.00029
|
|
229 16F+1 0.00000 0.00000 -0.00112 0.00048 0.00000
|
|
230 16F-1 -0.00452 0.00001 0.00000 0.00000 -0.00061
|
|
231 16F+2 0.01675 -0.00056 0.00000 0.00000 -0.00015
|
|
232 16F-2 0.00000 0.00000 0.00145 -0.00019 0.00000
|
|
233 16F+3 0.00000 0.00000 -0.00171 0.00006 0.00000
|
|
234 16F-3 0.00800 -0.00007 0.00000 0.00000 -0.00009
|
|
235 17F 0 -0.04773 -0.00344 0.00000 0.00000 -0.00033
|
|
236 17F+1 0.00000 0.00000 -0.00345 -0.00060 0.00000
|
|
237 17F-1 0.08819 -0.00131 0.00000 0.00000 -0.00124
|
|
238 17F+2 -0.11662 -0.00990 0.00000 0.00000 0.00202
|
|
239 17F-2 0.00000 0.00000 0.00708 0.00134 0.00000
|
|
240 17F+3 0.00000 0.00000 -0.01064 0.00087 0.00000
|
|
241 17F-3 -0.07746 -0.00965 0.00000 0.00000 -0.00114
|
|
242 18F 0 0.53289 -0.00491 0.00000 0.00000 0.00078
|
|
243 18F+1 0.00000 0.00000 0.01020 -0.00025 0.00000
|
|
244 18F-1 0.08421 -0.00492 0.00000 0.00000 0.00105
|
|
245 18F+2 0.76425 0.00746 0.00000 0.00000 0.00046
|
|
246 18F-2 0.00000 0.00000 -0.00018 -0.00013 0.00000
|
|
247 18F+3 0.00000 0.00000 0.00780 0.00069 0.00000
|
|
248 18F-3 0.71287 0.00472 0.00000 0.00000 -0.00014
|
|
249 19G 0 0.00256 0.00088 0.00000 0.00000 -0.00006
|
|
250 19G+1 0.00000 0.00000 -0.00041 0.00059 0.00000
|
|
251 19G-1 -0.00883 -0.00038 0.00000 0.00000 -0.00033
|
|
252 19G+2 0.00289 -0.00249 0.00000 0.00000 -0.00133
|
|
253 19G-2 0.00000 0.00000 0.00312 -0.00128 0.00000
|
|
254 19G+3 0.00000 0.00000 0.00693 -0.00079 0.00000
|
|
255 19G-3 -0.00459 0.00636 0.00000 0.00000 0.00087
|
|
256 19G+4 0.00194 0.00094 0.00000 0.00000 0.00057
|
|
257 19G-4 0.00000 0.00000 -0.00019 0.00057 0.00000
|
|
258 20G 0 0.04234 -0.00148 0.00000 0.00000 -0.00027
|
|
259 20G+1 0.00000 0.00000 0.00266 -0.00070 0.00000
|
|
260 20G-1 0.19009 -0.00226 0.00000 0.00000 0.00043
|
|
261 20G+2 0.01738 0.00427 0.00000 0.00000 0.00054
|
|
262 20G-2 0.00000 0.00000 0.00010 0.00024 0.00000
|
|
263 20G+3 0.00000 0.00000 -0.00358 -0.00021 0.00000
|
|
264 20G-3 0.19903 -0.00264 0.00000 0.00000 0.00027
|
|
265 20G+4 -0.15599 0.00024 0.00000 0.00000 0.00075
|
|
266 20G-4 0.00000 0.00000 0.00037 0.00058 0.00000
|
|
267 21H 0 0.02442 0.30627 0.00000 0.00000 -0.17329
|
|
268 21H+1 0.00000 0.00000 -0.34517 -0.26664 0.00000
|
|
269 21H-1 -0.04141 -0.05207 0.00000 0.00000 0.16416
|
|
270 21H+2 0.01609 -0.16853 0.00000 0.00000 0.35349
|
|
271 21H-2 0.00000 0.00000 0.00990 0.31037 0.00000
|
|
272 21H+3 0.00000 0.00000 -0.14702 0.41101 0.00000
|
|
273 21H-3 -0.04419 -0.19737 0.00000 0.00000 -0.39115
|
|
274 21H+4 0.03927 -0.43921 0.00000 0.00000 -0.35313
|
|
275 21H-4 0.00000 0.00000 0.45595 -0.35162 0.00000
|
|
276 21H+5 0.00000 0.00000 0.38915 -0.20008 0.00000
|
|
277 21H-5 0.01053 0.37851 0.00000 0.00000 0.20097
|
|
206 207 208 209 210
|
|
(B2)--V (A2)--V (A1)--V (B1)--V (B1)--V
|
|
Eigenvalues -- 14.22327 14.22335 14.22813 14.23074 14.30811
|
|
1 1 S 1S 0.00000 0.00000 0.00030 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.01018 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.01118 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.01229 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -0.19614 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.18825 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 -0.00677 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 -0.00647 -0.00863
|
|
9 8PY 0.00808 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 -0.00471 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 -0.00465 -0.00428
|
|
12 9PY 0.00313 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 -0.00117 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00707 0.03551
|
|
15 10PY -0.03282 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.01857 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 -0.00089 -0.07045
|
|
18 11PY 0.02232 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.02548 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.01308 -0.07530
|
|
21 12PY 0.05135 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.05882 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.01016 0.01368
|
|
24 13PY -0.00383 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00942 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 -0.10573 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 -0.02214 0.02717
|
|
28 14D-1 -0.00669 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 -0.09247 0.00000 0.00000
|
|
30 14D-2 0.00000 -0.00128 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 -0.14902 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.01337 0.10868
|
|
33 15D-1 -0.05558 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 -0.18994 0.00000 0.00000
|
|
35 15D-2 0.00000 0.03196 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.07073 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 -0.01734 -0.03182
|
|
38 16D-1 0.03331 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.11208 0.00000 0.00000
|
|
40 16D-2 0.00000 -0.02349 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 -0.02491 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00834 0.00234
|
|
43 17D-1 -0.01034 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 -0.04003 0.00000 0.00000
|
|
45 17D-2 0.00000 0.01064 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.03504 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.01317 0.00578
|
|
48 18F-1 -0.01497 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00911 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00749 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 -0.00861 -0.00631
|
|
52 18F-3 -0.01138 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.08824 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00225 -0.08524
|
|
55 19F-1 0.01100 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.09848 0.00000 0.00000
|
|
57 19F-2 0.00000 -0.02487 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.04842 0.09675
|
|
59 19F-3 -0.02884 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 -0.01655 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 -0.00300 -0.00529
|
|
62 20F-1 -0.00169 0.00000 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 -0.02610 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00905 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 -0.02827 -0.04476
|
|
66 20F-3 0.00904 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 -0.00553 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 -0.02856 0.01912
|
|
69 21G-1 0.02098 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.04399 0.00000 0.00000
|
|
71 21G-2 0.00000 -0.00707 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 -0.00845 -0.03029
|
|
73 21G-3 0.01934 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.04757 0.00000 0.00000
|
|
75 21G-4 0.00000 -0.01364 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00201 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00983 0.06377
|
|
78 22G-1 0.00029 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 -0.00258 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00463 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00171 -0.01322
|
|
82 22G-3 0.00246 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 -0.00287 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00150 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00684 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 0.04608 -0.04934
|
|
87 23H-1 -0.00969 0.00000 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 -0.06062 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00150 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.01285 0.05456
|
|
91 23H-3 -0.01518 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 -0.05458 0.00000 0.00000
|
|
93 23H-4 0.00000 0.02286 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 -0.04421 -0.07067
|
|
95 23H-5 0.01327 0.00000 0.00000 0.00000 0.00000
|
|
96 2 O 1S -0.00065 0.00000 -0.00143 0.00000 0.00000
|
|
97 2S 0.00834 0.00000 0.01987 0.00000 0.00000
|
|
98 3S 0.03579 0.00000 0.08579 0.00000 0.00000
|
|
99 4S -0.05034 0.00000 -0.11505 0.00000 0.00000
|
|
100 5S -0.03501 0.00000 -0.11131 0.00000 0.00000
|
|
101 6S 0.01693 0.00000 0.04672 0.00000 0.00000
|
|
102 7PX 0.00000 0.00791 0.00000 -0.01291 -0.01441
|
|
103 7PY 0.00076 0.00000 0.01173 0.00000 0.00000
|
|
104 7PZ -0.00156 0.00000 0.00458 0.00000 0.00000
|
|
105 8PX 0.00000 -0.00615 0.00000 0.00854 0.01057
|
|
106 8PY -0.00806 0.00000 -0.02917 0.00000 0.00000
|
|
107 8PZ 0.00533 0.00000 0.00890 0.00000 0.00000
|
|
108 9PX 0.00000 -0.00844 0.00000 0.02273 0.01358
|
|
109 9PY 0.04619 0.00000 0.12063 0.00000 0.00000
|
|
110 9PZ -0.02509 0.00000 -0.07420 0.00000 0.00000
|
|
111 10PX 0.00000 -0.00526 0.00000 -0.01153 0.06699
|
|
112 10PY -0.02977 0.00000 -0.11755 0.00000 0.00000
|
|
113 10PZ -0.00061 0.00000 -0.07368 0.00000 0.00000
|
|
114 11PX 0.00000 0.00294 0.00000 -0.01112 -0.00363
|
|
115 11PY -0.00240 0.00000 -0.01377 0.00000 0.00000
|
|
116 11PZ -0.00055 0.00000 -0.01068 0.00000 0.00000
|
|
117 12D 0 0.00025 0.00000 0.00019 0.00000 0.00000
|
|
118 12D+1 0.00000 -0.00020 0.00000 0.00049 0.00152
|
|
119 12D-1 0.00078 0.00000 0.00206 0.00000 0.00000
|
|
120 12D+2 0.00084 0.00000 0.00216 0.00000 0.00000
|
|
121 12D-2 0.00000 0.00036 0.00000 -0.00130 0.00052
|
|
122 13D 0 -0.00001 0.00000 0.01082 0.00000 0.00000
|
|
123 13D+1 0.00000 0.00227 0.00000 -0.00327 -0.00385
|
|
124 13D-1 0.00144 0.00000 0.00014 0.00000 0.00000
|
|
125 13D+2 0.00101 0.00000 0.01002 0.00000 0.00000
|
|
126 13D-2 0.00000 -0.00339 0.00000 0.00430 0.01117
|
|
127 14D 0 0.00320 0.00000 -0.03282 0.00000 0.00000
|
|
128 14D+1 0.00000 -0.00982 0.00000 0.01656 0.02401
|
|
129 14D-1 0.01074 0.00000 0.04706 0.00000 0.00000
|
|
130 14D+2 0.01061 0.00000 0.00532 0.00000 0.00000
|
|
131 14D-2 0.00000 0.01562 0.00000 -0.02689 -0.04241
|
|
132 15D 0 -0.00690 0.00000 -0.05195 0.00000 0.00000
|
|
133 15D+1 0.00000 -0.00360 0.00000 -0.00065 -0.00338
|
|
134 15D-1 -0.00879 0.00000 0.00757 0.00000 0.00000
|
|
135 15D+2 -0.01496 0.00000 -0.06831 0.00000 0.00000
|
|
136 15D-2 0.00000 -0.00406 0.00000 0.02521 -0.04604
|
|
137 16F 0 -0.00001 0.00000 -0.00167 0.00000 0.00000
|
|
138 16F+1 0.00000 -0.00008 0.00000 0.00030 0.00102
|
|
139 16F-1 0.00011 0.00000 0.00234 0.00000 0.00000
|
|
140 16F+2 -0.00023 0.00000 -0.00093 0.00000 0.00000
|
|
141 16F-2 0.00000 0.00062 0.00000 -0.00093 -0.00487
|
|
142 16F+3 0.00000 0.00121 0.00000 -0.00291 0.00291
|
|
143 16F-3 -0.00035 0.00000 -0.00058 0.00000 0.00000
|
|
144 17F 0 0.00133 0.00000 0.00436 0.00000 0.00000
|
|
145 17F+1 0.00000 0.00184 0.00000 0.00251 0.00348
|
|
146 17F-1 -0.00075 0.00000 0.01261 0.00000 0.00000
|
|
147 17F+2 0.00590 0.00000 0.01140 0.00000 0.00000
|
|
148 17F-2 0.00000 0.00513 0.00000 -0.00856 -0.02218
|
|
149 17F+3 0.00000 0.00465 0.00000 -0.01266 0.00425
|
|
150 17F-3 -0.00372 0.00000 -0.00825 0.00000 0.00000
|
|
151 18F 0 -0.00061 0.00000 -0.00851 0.00000 0.00000
|
|
152 18F+1 0.00000 -0.00406 0.00000 0.00247 -0.00659
|
|
153 18F-1 -0.00093 0.00000 0.02501 0.00000 0.00000
|
|
154 18F+2 -0.00487 0.00000 -0.00361 0.00000 0.00000
|
|
155 18F-2 0.00000 0.00277 0.00000 -0.00200 0.01772
|
|
156 18F+3 0.00000 -0.00094 0.00000 0.01646 -0.05676
|
|
157 18F-3 0.00366 0.00000 0.03370 0.00000 0.00000
|
|
158 19G 0 -0.00079 0.00000 0.00216 0.00000 0.00000
|
|
159 19G+1 0.00000 0.00081 0.00000 0.00477 0.01255
|
|
160 19G-1 0.00001 0.00000 -0.00010 0.00000 0.00000
|
|
161 19G+2 0.00048 0.00000 -0.00640 0.00000 0.00000
|
|
162 19G-2 0.00000 0.00023 0.00000 0.00472 0.00945
|
|
163 19G+3 0.00000 -0.00221 0.00000 -0.00096 0.01371
|
|
164 19G-3 0.00163 0.00000 -0.00176 0.00000 0.00000
|
|
165 19G+4 0.00060 0.00000 0.00575 0.00000 0.00000
|
|
166 19G-4 0.00000 0.00092 0.00000 -0.00663 0.02113
|
|
167 20G 0 -0.00016 0.00000 0.00378 0.00000 0.00000
|
|
168 20G+1 0.00000 0.00006 0.00000 -0.00107 0.00789
|
|
169 20G-1 -0.00078 0.00000 0.00356 0.00000 0.00000
|
|
170 20G+2 -0.00083 0.00000 0.00888 0.00000 0.00000
|
|
171 20G-2 0.00000 0.00091 0.00000 -0.00342 0.00675
|
|
172 20G+3 0.00000 0.00215 0.00000 -0.00160 0.00243
|
|
173 20G-3 -0.00075 0.00000 0.00102 0.00000 0.00000
|
|
174 20G+4 -0.00017 0.00000 0.00739 0.00000 0.00000
|
|
175 20G-4 0.00000 -0.00051 0.00000 -0.00276 0.02648
|
|
176 21H 0 -0.34289 0.00000 0.47752 0.00000 0.00000
|
|
177 21H+1 0.00000 0.48896 0.00000 0.59601 0.26172
|
|
178 21H-1 -0.18559 0.00000 0.05406 0.00000 0.00000
|
|
179 21H+2 0.44471 0.00000 -0.32647 0.00000 0.00000
|
|
180 21H-2 0.00000 0.29477 0.00000 0.04018 -0.31333
|
|
181 21H+3 0.00000 -0.36376 0.00000 0.06048 0.26769
|
|
182 21H-3 0.31291 0.00000 0.18832 0.00000 0.00000
|
|
183 21H+4 -0.20644 0.00000 -0.21643 0.00000 0.00000
|
|
184 21H-4 0.00000 -0.18443 0.00000 0.26876 -0.10319
|
|
185 21H+5 0.00000 0.08763 0.00000 -0.26090 0.50616
|
|
186 21H-5 -0.09834 0.00000 -0.28384 0.00000 0.00000
|
|
187 3 O 1S 0.00065 0.00000 -0.00143 0.00000 0.00000
|
|
188 2S -0.00834 0.00000 0.01987 0.00000 0.00000
|
|
189 3S -0.03579 0.00000 0.08579 0.00000 0.00000
|
|
190 4S 0.05034 0.00000 -0.11505 0.00000 0.00000
|
|
191 5S 0.03501 0.00000 -0.11131 0.00000 0.00000
|
|
192 6S -0.01693 0.00000 0.04672 0.00000 0.00000
|
|
193 7PX 0.00000 -0.00791 0.00000 -0.01291 -0.01441
|
|
194 7PY 0.00076 0.00000 -0.01173 0.00000 0.00000
|
|
195 7PZ 0.00156 0.00000 0.00458 0.00000 0.00000
|
|
196 8PX 0.00000 0.00615 0.00000 0.00854 0.01057
|
|
197 8PY -0.00806 0.00000 0.02917 0.00000 0.00000
|
|
198 8PZ -0.00533 0.00000 0.00890 0.00000 0.00000
|
|
199 9PX 0.00000 0.00844 0.00000 0.02273 0.01358
|
|
200 9PY 0.04619 0.00000 -0.12063 0.00000 0.00000
|
|
201 9PZ 0.02509 0.00000 -0.07420 0.00000 0.00000
|
|
202 10PX 0.00000 0.00526 0.00000 -0.01153 0.06699
|
|
203 10PY -0.02977 0.00000 0.11755 0.00000 0.00000
|
|
204 10PZ 0.00061 0.00000 -0.07368 0.00000 0.00000
|
|
205 11PX 0.00000 -0.00294 0.00000 -0.01112 -0.00363
|
|
206 11PY -0.00240 0.00000 0.01377 0.00000 0.00000
|
|
207 11PZ 0.00055 0.00000 -0.01068 0.00000 0.00000
|
|
208 12D 0 -0.00025 0.00000 0.00019 0.00000 0.00000
|
|
209 12D+1 0.00000 0.00020 0.00000 0.00049 0.00152
|
|
210 12D-1 0.00078 0.00000 -0.00206 0.00000 0.00000
|
|
211 12D+2 -0.00084 0.00000 0.00216 0.00000 0.00000
|
|
212 12D-2 0.00000 0.00036 0.00000 0.00130 -0.00052
|
|
213 13D 0 0.00001 0.00000 0.01082 0.00000 0.00000
|
|
214 13D+1 0.00000 -0.00227 0.00000 -0.00327 -0.00385
|
|
215 13D-1 0.00144 0.00000 -0.00014 0.00000 0.00000
|
|
216 13D+2 -0.00101 0.00000 0.01002 0.00000 0.00000
|
|
217 13D-2 0.00000 -0.00339 0.00000 -0.00430 -0.01117
|
|
218 14D 0 -0.00320 0.00000 -0.03282 0.00000 0.00000
|
|
219 14D+1 0.00000 0.00982 0.00000 0.01656 0.02401
|
|
220 14D-1 0.01074 0.00000 -0.04706 0.00000 0.00000
|
|
221 14D+2 -0.01061 0.00000 0.00532 0.00000 0.00000
|
|
222 14D-2 0.00000 0.01562 0.00000 0.02689 0.04241
|
|
223 15D 0 0.00690 0.00000 -0.05195 0.00000 0.00000
|
|
224 15D+1 0.00000 0.00360 0.00000 -0.00065 -0.00338
|
|
225 15D-1 -0.00879 0.00000 -0.00757 0.00000 0.00000
|
|
226 15D+2 0.01496 0.00000 -0.06831 0.00000 0.00000
|
|
227 15D-2 0.00000 -0.00406 0.00000 -0.02521 0.04604
|
|
228 16F 0 0.00001 0.00000 -0.00167 0.00000 0.00000
|
|
229 16F+1 0.00000 0.00008 0.00000 0.00030 0.00102
|
|
230 16F-1 0.00011 0.00000 -0.00234 0.00000 0.00000
|
|
231 16F+2 0.00023 0.00000 -0.00093 0.00000 0.00000
|
|
232 16F-2 0.00000 0.00062 0.00000 0.00093 0.00487
|
|
233 16F+3 0.00000 -0.00121 0.00000 -0.00291 0.00291
|
|
234 16F-3 -0.00035 0.00000 0.00058 0.00000 0.00000
|
|
235 17F 0 -0.00133 0.00000 0.00436 0.00000 0.00000
|
|
236 17F+1 0.00000 -0.00184 0.00000 0.00251 0.00348
|
|
237 17F-1 -0.00075 0.00000 -0.01261 0.00000 0.00000
|
|
238 17F+2 -0.00590 0.00000 0.01140 0.00000 0.00000
|
|
239 17F-2 0.00000 0.00513 0.00000 0.00856 0.02218
|
|
240 17F+3 0.00000 -0.00465 0.00000 -0.01266 0.00425
|
|
241 17F-3 -0.00372 0.00000 0.00825 0.00000 0.00000
|
|
242 18F 0 0.00061 0.00000 -0.00851 0.00000 0.00000
|
|
243 18F+1 0.00000 0.00406 0.00000 0.00247 -0.00659
|
|
244 18F-1 -0.00093 0.00000 -0.02501 0.00000 0.00000
|
|
245 18F+2 0.00487 0.00000 -0.00361 0.00000 0.00000
|
|
246 18F-2 0.00000 0.00277 0.00000 0.00200 -0.01772
|
|
247 18F+3 0.00000 0.00094 0.00000 0.01646 -0.05676
|
|
248 18F-3 0.00366 0.00000 -0.03370 0.00000 0.00000
|
|
249 19G 0 0.00079 0.00000 0.00216 0.00000 0.00000
|
|
250 19G+1 0.00000 -0.00081 0.00000 0.00477 0.01255
|
|
251 19G-1 0.00001 0.00000 0.00010 0.00000 0.00000
|
|
252 19G+2 -0.00048 0.00000 -0.00640 0.00000 0.00000
|
|
253 19G-2 0.00000 0.00023 0.00000 -0.00472 -0.00945
|
|
254 19G+3 0.00000 0.00221 0.00000 -0.00096 0.01371
|
|
255 19G-3 0.00163 0.00000 0.00176 0.00000 0.00000
|
|
256 19G+4 -0.00060 0.00000 0.00575 0.00000 0.00000
|
|
257 19G-4 0.00000 0.00092 0.00000 0.00663 -0.02113
|
|
258 20G 0 0.00016 0.00000 0.00378 0.00000 0.00000
|
|
259 20G+1 0.00000 -0.00006 0.00000 -0.00107 0.00789
|
|
260 20G-1 -0.00078 0.00000 -0.00356 0.00000 0.00000
|
|
261 20G+2 0.00083 0.00000 0.00888 0.00000 0.00000
|
|
262 20G-2 0.00000 0.00091 0.00000 0.00342 -0.00675
|
|
263 20G+3 0.00000 -0.00215 0.00000 -0.00160 0.00243
|
|
264 20G-3 -0.00075 0.00000 -0.00102 0.00000 0.00000
|
|
265 20G+4 0.00017 0.00000 0.00739 0.00000 0.00000
|
|
266 20G-4 0.00000 -0.00051 0.00000 0.00276 -0.02648
|
|
267 21H 0 0.34289 0.00000 0.47752 0.00000 0.00000
|
|
268 21H+1 0.00000 -0.48896 0.00000 0.59601 0.26172
|
|
269 21H-1 -0.18559 0.00000 -0.05406 0.00000 0.00000
|
|
270 21H+2 -0.44471 0.00000 -0.32647 0.00000 0.00000
|
|
271 21H-2 0.00000 0.29477 0.00000 -0.04018 0.31333
|
|
272 21H+3 0.00000 0.36376 0.00000 0.06048 0.26769
|
|
273 21H-3 0.31291 0.00000 -0.18832 0.00000 0.00000
|
|
274 21H+4 0.20644 0.00000 -0.21643 0.00000 0.00000
|
|
275 21H-4 0.00000 -0.18443 0.00000 -0.26876 0.10319
|
|
276 21H+5 0.00000 -0.08763 0.00000 -0.26090 0.50616
|
|
277 21H-5 -0.09834 0.00000 0.28384 0.00000 0.00000
|
|
211 212 213 214 215
|
|
(A2)--V (A1)--V (B2)--V (A1)--V (A2)--V
|
|
Eigenvalues -- 14.31392 14.31423 14.39757 14.53651 14.62805
|
|
1 1 S 1S 0.00000 -0.00030 0.00000 -0.00215 0.00000
|
|
2 2S 0.00000 0.01429 0.00000 -0.01764 0.00000
|
|
3 3S 0.00000 -0.03430 0.00000 -0.02248 0.00000
|
|
4 4S 0.00000 -0.08985 0.00000 -0.17914 0.00000
|
|
5 5S 0.00000 -0.26616 0.00000 0.84889 0.00000
|
|
6 6S 0.00000 0.69792 0.00000 -0.62311 0.00000
|
|
7 7S 0.00000 0.07116 0.00000 -0.13824 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 -0.02856 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00060 0.00000 0.04469 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 -0.01762 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00663 0.00000 0.02199 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.03340 0.00000 0.00000
|
|
16 10PZ 0.00000 0.06967 0.00000 -0.14723 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.15277 0.00000 0.00000
|
|
19 11PZ 0.00000 -0.14507 0.00000 0.03067 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 -0.09107 0.00000 0.00000
|
|
22 12PZ 0.00000 -0.11674 0.00000 0.60093 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.04541 0.00000 0.00000
|
|
25 13PZ 0.00000 -0.00508 0.00000 -0.02120 0.00000
|
|
26 14D 0 0.00000 -0.03555 0.00000 -0.14598 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 -0.11959 0.00000 0.00000
|
|
29 14D+2 0.00000 -0.12124 0.00000 0.13353 0.00000
|
|
30 14D-2 0.05474 0.00000 0.00000 0.00000 -0.04744
|
|
31 15D 0 0.00000 -0.17620 0.00000 -0.25591 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 -0.14813 0.00000 0.00000
|
|
34 15D+2 0.00000 -0.37223 0.00000 0.22446 0.00000
|
|
35 15D-2 -0.00829 0.00000 0.00000 0.00000 0.04402
|
|
36 16D 0 0.00000 0.14212 0.00000 0.06915 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00863 0.00000 0.00000
|
|
39 16D+2 0.00000 0.19743 0.00000 -0.17163 0.00000
|
|
40 16D-2 0.02020 0.00000 0.00000 0.00000 -0.20156
|
|
41 17D 0 0.00000 -0.06666 0.00000 -0.00518 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 -0.00287 0.00000 0.00000
|
|
44 17D+2 0.00000 -0.07164 0.00000 0.04898 0.00000
|
|
45 17D-2 -0.01241 0.00000 0.00000 0.00000 0.11729
|
|
46 18F 0 0.00000 -0.01443 0.00000 -0.05680 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.14167 0.00000 0.00000
|
|
49 18F+2 0.00000 -0.02019 0.00000 -0.16120 0.00000
|
|
50 18F-2 -0.08357 0.00000 0.00000 0.00000 0.04864
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.03895 0.00000 0.00000
|
|
53 19F 0 0.00000 0.07988 0.00000 0.01310 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.20516 0.00000 0.00000
|
|
56 19F+2 0.00000 0.20436 0.00000 -0.26262 0.00000
|
|
57 19F-2 0.03686 0.00000 0.00000 0.00000 0.03300
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.14186 0.00000 0.00000
|
|
60 20F 0 0.00000 -0.02097 0.00000 0.08622 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 -0.05863 0.00000 0.00000
|
|
63 20F+2 0.00000 -0.02803 0.00000 0.09316 0.00000
|
|
64 20F-2 0.00824 0.00000 0.00000 0.00000 0.15371
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 -0.07148 0.00000 0.00000
|
|
67 21G 0 0.00000 0.08884 0.00000 0.15201 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 -0.15960 0.00000 0.00000
|
|
70 21G+2 0.00000 0.07309 0.00000 0.21175 0.00000
|
|
71 21G-2 0.10471 0.00000 0.00000 0.00000 -0.05001
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 -0.01667 0.00000 0.00000
|
|
74 21G+4 0.00000 0.09315 0.00000 -0.05067 0.00000
|
|
75 21G-4 0.03164 0.00000 0.00000 0.00000 -0.07174
|
|
76 22G 0 0.00000 0.02061 0.00000 -0.07763 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00749 0.00000 0.00000
|
|
79 22G+2 0.00000 -0.04633 0.00000 -0.00193 0.00000
|
|
80 22G-2 -0.07732 0.00000 0.00000 0.00000 -0.22099
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.05328 0.00000 0.00000
|
|
83 22G+4 0.00000 -0.00539 0.00000 -0.15958 0.00000
|
|
84 22G-4 -0.07504 0.00000 0.00000 0.00000 -0.00411
|
|
85 23H 0 0.00000 -0.11380 0.00000 -0.12360 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.10002 0.00000 0.00000
|
|
88 23H+2 0.00000 -0.04799 0.00000 -0.14132 0.00000
|
|
89 23H-2 -0.11127 0.00000 0.00000 0.00000 0.17159
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 -0.12343 0.00000 0.00000
|
|
92 23H+4 0.00000 -0.10063 0.00000 0.12593 0.00000
|
|
93 23H-4 -0.03158 0.00000 0.00000 0.00000 -0.01302
|
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 -0.10448 0.00000 0.00000
|
|
96 2 O 1S 0.00000 -0.00089 0.00103 0.00323 0.00000
|
|
97 2S 0.00000 0.01669 -0.01769 -0.03974 0.00000
|
|
98 3S 0.00000 0.07143 -0.08352 -0.17312 0.00000
|
|
99 4S 0.00000 -0.05601 0.18246 0.23858 0.00000
|
|
100 5S 0.00000 -0.22377 -0.07699 0.35747 0.00000
|
|
101 6S 0.00000 -0.15260 -0.18120 -0.03302 0.00000
|
|
102 7PX -0.01189 0.00000 0.00000 0.00000 -0.04208
|
|
103 7PY 0.00000 0.02987 -0.04120 0.01911 0.00000
|
|
104 7PZ 0.00000 0.02752 -0.02452 0.03497 0.00000
|
|
105 8PX 0.00901 0.00000 0.00000 0.00000 0.06033
|
|
106 8PY 0.00000 -0.05129 0.04580 0.02121 0.00000
|
|
107 8PZ 0.00000 -0.00119 0.01723 -0.04969 0.00000
|
|
108 9PX 0.02048 0.00000 0.00000 0.00000 -0.07337
|
|
109 9PY 0.00000 0.12902 -0.06801 -0.28035 0.00000
|
|
110 9PZ 0.00000 -0.14607 0.06041 0.10985 0.00000
|
|
111 10PX -0.06350 0.00000 0.00000 0.00000 0.10488
|
|
112 10PY 0.00000 0.05580 0.30815 0.00525 0.00000
|
|
113 10PZ 0.00000 -0.10867 0.10422 -0.25540 0.00000
|
|
114 11PX -0.01150 0.00000 0.00000 0.00000 0.00733
|
|
115 11PY 0.00000 0.02200 0.00741 0.00747 0.00000
|
|
116 11PZ 0.00000 -0.00893 -0.00727 -0.02545 0.00000
|
|
117 12D 0 0.00000 -0.00171 0.00083 -0.00574 0.00000
|
|
118 12D+1 0.00040 0.00000 0.00000 0.00000 0.00329
|
|
119 12D-1 0.00000 0.00519 -0.00038 -0.00708 0.00000
|
|
120 12D+2 0.00000 -0.00063 -0.00181 -0.00145 0.00000
|
|
121 12D-2 -0.00082 0.00000 0.00000 0.00000 0.01032
|
|
122 13D 0 0.00000 0.01619 -0.01787 0.00021 0.00000
|
|
123 13D+1 -0.00683 0.00000 0.00000 0.00000 0.01457
|
|
124 13D-1 0.00000 -0.00432 0.00580 -0.03102 0.00000
|
|
125 13D+2 0.00000 0.00662 -0.02553 0.01403 0.00000
|
|
126 13D-2 -0.00201 0.00000 0.00000 0.00000 0.03444
|
|
127 14D 0 0.00000 -0.06962 0.07330 -0.06769 0.00000
|
|
128 14D+1 0.02774 0.00000 0.00000 0.00000 -0.04016
|
|
129 14D-1 0.00000 0.10504 -0.04928 0.02561 0.00000
|
|
130 14D+2 0.00000 0.01306 0.06885 -0.11850 0.00000
|
|
131 14D-2 -0.00563 0.00000 0.00000 0.00000 -0.05446
|
|
132 15D 0 0.00000 -0.03343 0.08456 -0.03283 0.00000
|
|
133 15D+1 0.01025 0.00000 0.00000 0.00000 -0.01454
|
|
134 15D-1 0.00000 -0.01457 0.00680 0.18286 0.00000
|
|
135 15D+2 0.00000 0.02301 0.11590 0.01452 0.00000
|
|
136 15D-2 0.05058 0.00000 0.00000 0.00000 -0.09013
|
|
137 16F 0 0.00000 0.00018 0.00043 0.00542 0.00000
|
|
138 16F+1 0.00152 0.00000 0.00000 0.00000 -0.00477
|
|
139 16F-1 0.00000 0.00438 -0.00520 0.00457 0.00000
|
|
140 16F+2 0.00000 0.00266 -0.00111 0.00201 0.00000
|
|
141 16F-2 -0.00138 0.00000 0.00000 0.00000 -0.00009
|
|
142 16F+3 0.00097 0.00000 0.00000 0.00000 -0.01411
|
|
143 16F-3 0.00000 0.00528 -0.00273 0.00488 0.00000
|
|
144 17F 0 0.00000 0.01039 -0.00085 -0.03257 0.00000
|
|
145 17F+1 0.00912 0.00000 0.00000 0.00000 0.00946
|
|
146 17F-1 0.00000 0.03359 -0.02819 0.02484 0.00000
|
|
147 17F+2 0.00000 0.03520 -0.00189 -0.01975 0.00000
|
|
148 17F-2 -0.00510 0.00000 0.00000 0.00000 0.00320
|
|
149 17F+3 -0.00493 0.00000 0.00000 0.00000 0.02365
|
|
150 17F-3 0.00000 0.01139 -0.00046 0.01570 0.00000
|
|
151 18F 0 0.00000 -0.02519 0.02054 0.11565 0.00000
|
|
152 18F+1 0.00370 0.00000 0.00000 0.00000 -0.07621
|
|
153 18F-1 0.00000 0.01482 -0.02009 0.03242 0.00000
|
|
154 18F+2 0.00000 -0.03435 -0.00460 0.06079 0.00000
|
|
155 18F-2 -0.01859 0.00000 0.00000 0.00000 0.01429
|
|
156 18F+3 0.02695 0.00000 0.00000 0.00000 -0.13955
|
|
157 18F-3 0.00000 -0.03530 -0.06768 0.05800 0.00000
|
|
158 19G 0 0.00000 0.00556 0.02434 0.02392 0.00000
|
|
159 19G+1 -0.01941 0.00000 0.00000 0.00000 -0.00639
|
|
160 19G-1 0.00000 -0.00012 0.00720 -0.04306 0.00000
|
|
161 19G+2 0.00000 -0.01582 -0.00215 0.00371 0.00000
|
|
162 19G-2 0.01138 0.00000 0.00000 0.00000 0.03358
|
|
163 19G+3 -0.00225 0.00000 0.00000 0.00000 -0.01221
|
|
164 19G-3 0.00000 0.01411 0.00901 0.00736 0.00000
|
|
165 19G+4 0.00000 -0.02133 -0.01671 0.02598 0.00000
|
|
166 19G-4 -0.00564 0.00000 0.00000 0.00000 0.05829
|
|
167 20G 0 0.00000 0.01216 0.01798 0.04479 0.00000
|
|
168 20G+1 -0.01331 0.00000 0.00000 0.00000 -0.01271
|
|
169 20G-1 0.00000 0.01057 -0.00153 -0.05704 0.00000
|
|
170 20G+2 0.00000 -0.00052 -0.01545 0.01832 0.00000
|
|
171 20G-2 -0.00224 0.00000 0.00000 0.00000 0.05714
|
|
172 20G+3 -0.00644 0.00000 0.00000 0.00000 -0.01492
|
|
173 20G-3 0.00000 0.00836 0.00825 0.01273 0.00000
|
|
174 20G+4 0.00000 -0.01820 -0.02903 0.04890 0.00000
|
|
175 20G-4 -0.01085 0.00000 0.00000 0.00000 0.08864
|
|
176 21H 0 0.00000 0.22008 0.39401 -0.13886 0.00000
|
|
177 21H+1 -0.27627 0.00000 0.00000 0.00000 0.13030
|
|
178 21H-1 0.00000 -0.25546 -0.34491 -0.54860 0.00000
|
|
179 21H+2 0.00000 -0.00532 0.03971 -0.21389 0.00000
|
|
180 21H-2 0.62151 0.00000 0.00000 0.00000 0.17700
|
|
181 21H+3 0.08271 0.00000 0.00000 0.00000 0.32014
|
|
182 21H-3 0.00000 0.38934 0.32096 -0.04208 0.00000
|
|
183 21H+4 0.00000 0.17981 0.05956 0.23489 0.00000
|
|
184 21H-4 0.00888 0.00000 0.00000 0.00000 0.25745
|
|
185 21H+5 -0.18855 0.00000 0.00000 0.00000 0.54568
|
|
186 21H-5 0.00000 0.45268 0.35379 -0.30217 0.00000
|
|
187 3 O 1S 0.00000 -0.00089 -0.00103 0.00323 0.00000
|
|
188 2S 0.00000 0.01669 0.01769 -0.03974 0.00000
|
|
189 3S 0.00000 0.07143 0.08352 -0.17312 0.00000
|
|
190 4S 0.00000 -0.05601 -0.18246 0.23858 0.00000
|
|
191 5S 0.00000 -0.22377 0.07699 0.35747 0.00000
|
|
192 6S 0.00000 -0.15260 0.18120 -0.03302 0.00000
|
|
193 7PX 0.01189 0.00000 0.00000 0.00000 0.04208
|
|
194 7PY 0.00000 -0.02987 -0.04120 -0.01911 0.00000
|
|
195 7PZ 0.00000 0.02752 0.02452 0.03497 0.00000
|
|
196 8PX -0.00901 0.00000 0.00000 0.00000 -0.06033
|
|
197 8PY 0.00000 0.05129 0.04580 -0.02121 0.00000
|
|
198 8PZ 0.00000 -0.00119 -0.01723 -0.04969 0.00000
|
|
199 9PX -0.02048 0.00000 0.00000 0.00000 0.07337
|
|
200 9PY 0.00000 -0.12902 -0.06801 0.28035 0.00000
|
|
201 9PZ 0.00000 -0.14607 -0.06041 0.10985 0.00000
|
|
202 10PX 0.06350 0.00000 0.00000 0.00000 -0.10488
|
|
203 10PY 0.00000 -0.05580 0.30815 -0.00525 0.00000
|
|
204 10PZ 0.00000 -0.10867 -0.10422 -0.25540 0.00000
|
|
205 11PX 0.01150 0.00000 0.00000 0.00000 -0.00733
|
|
206 11PY 0.00000 -0.02200 0.00741 -0.00747 0.00000
|
|
207 11PZ 0.00000 -0.00893 0.00727 -0.02545 0.00000
|
|
208 12D 0 0.00000 -0.00171 -0.00083 -0.00574 0.00000
|
|
209 12D+1 -0.00040 0.00000 0.00000 0.00000 -0.00329
|
|
210 12D-1 0.00000 -0.00519 -0.00038 0.00708 0.00000
|
|
211 12D+2 0.00000 -0.00063 0.00181 -0.00145 0.00000
|
|
212 12D-2 -0.00082 0.00000 0.00000 0.00000 0.01032
|
|
213 13D 0 0.00000 0.01619 0.01787 0.00021 0.00000
|
|
214 13D+1 0.00683 0.00000 0.00000 0.00000 -0.01457
|
|
215 13D-1 0.00000 0.00432 0.00580 0.03102 0.00000
|
|
216 13D+2 0.00000 0.00662 0.02553 0.01403 0.00000
|
|
217 13D-2 -0.00201 0.00000 0.00000 0.00000 0.03444
|
|
218 14D 0 0.00000 -0.06962 -0.07330 -0.06769 0.00000
|
|
219 14D+1 -0.02774 0.00000 0.00000 0.00000 0.04016
|
|
220 14D-1 0.00000 -0.10504 -0.04928 -0.02561 0.00000
|
|
221 14D+2 0.00000 0.01306 -0.06885 -0.11850 0.00000
|
|
222 14D-2 -0.00563 0.00000 0.00000 0.00000 -0.05446
|
|
223 15D 0 0.00000 -0.03343 -0.08456 -0.03283 0.00000
|
|
224 15D+1 -0.01025 0.00000 0.00000 0.00000 0.01454
|
|
225 15D-1 0.00000 0.01457 0.00680 -0.18286 0.00000
|
|
226 15D+2 0.00000 0.02301 -0.11590 0.01452 0.00000
|
|
227 15D-2 0.05058 0.00000 0.00000 0.00000 -0.09013
|
|
228 16F 0 0.00000 0.00018 -0.00043 0.00542 0.00000
|
|
229 16F+1 -0.00152 0.00000 0.00000 0.00000 0.00477
|
|
230 16F-1 0.00000 -0.00438 -0.00520 -0.00457 0.00000
|
|
231 16F+2 0.00000 0.00266 0.00111 0.00201 0.00000
|
|
232 16F-2 -0.00138 0.00000 0.00000 0.00000 -0.00009
|
|
233 16F+3 -0.00097 0.00000 0.00000 0.00000 0.01411
|
|
234 16F-3 0.00000 -0.00528 -0.00273 -0.00488 0.00000
|
|
235 17F 0 0.00000 0.01039 0.00085 -0.03257 0.00000
|
|
236 17F+1 -0.00912 0.00000 0.00000 0.00000 -0.00946
|
|
237 17F-1 0.00000 -0.03359 -0.02819 -0.02484 0.00000
|
|
238 17F+2 0.00000 0.03520 0.00189 -0.01975 0.00000
|
|
239 17F-2 -0.00510 0.00000 0.00000 0.00000 0.00320
|
|
240 17F+3 0.00493 0.00000 0.00000 0.00000 -0.02365
|
|
241 17F-3 0.00000 -0.01139 -0.00046 -0.01570 0.00000
|
|
242 18F 0 0.00000 -0.02519 -0.02054 0.11565 0.00000
|
|
243 18F+1 -0.00370 0.00000 0.00000 0.00000 0.07621
|
|
244 18F-1 0.00000 -0.01482 -0.02009 -0.03242 0.00000
|
|
245 18F+2 0.00000 -0.03435 0.00460 0.06079 0.00000
|
|
246 18F-2 -0.01859 0.00000 0.00000 0.00000 0.01429
|
|
247 18F+3 -0.02695 0.00000 0.00000 0.00000 0.13955
|
|
248 18F-3 0.00000 0.03530 -0.06768 -0.05800 0.00000
|
|
249 19G 0 0.00000 0.00556 -0.02434 0.02392 0.00000
|
|
250 19G+1 0.01941 0.00000 0.00000 0.00000 0.00639
|
|
251 19G-1 0.00000 0.00012 0.00720 0.04306 0.00000
|
|
252 19G+2 0.00000 -0.01582 0.00215 0.00371 0.00000
|
|
253 19G-2 0.01138 0.00000 0.00000 0.00000 0.03358
|
|
254 19G+3 0.00225 0.00000 0.00000 0.00000 0.01221
|
|
255 19G-3 0.00000 -0.01411 0.00901 -0.00736 0.00000
|
|
256 19G+4 0.00000 -0.02133 0.01671 0.02598 0.00000
|
|
257 19G-4 -0.00564 0.00000 0.00000 0.00000 0.05829
|
|
258 20G 0 0.00000 0.01216 -0.01798 0.04479 0.00000
|
|
259 20G+1 0.01331 0.00000 0.00000 0.00000 0.01271
|
|
260 20G-1 0.00000 -0.01057 -0.00153 0.05704 0.00000
|
|
261 20G+2 0.00000 -0.00052 0.01545 0.01832 0.00000
|
|
262 20G-2 -0.00224 0.00000 0.00000 0.00000 0.05714
|
|
263 20G+3 0.00644 0.00000 0.00000 0.00000 0.01492
|
|
264 20G-3 0.00000 -0.00836 0.00825 -0.01273 0.00000
|
|
265 20G+4 0.00000 -0.01820 0.02903 0.04890 0.00000
|
|
266 20G-4 -0.01085 0.00000 0.00000 0.00000 0.08864
|
|
267 21H 0 0.00000 0.22008 -0.39401 -0.13886 0.00000
|
|
268 21H+1 0.27627 0.00000 0.00000 0.00000 -0.13030
|
|
269 21H-1 0.00000 0.25546 -0.34491 0.54860 0.00000
|
|
270 21H+2 0.00000 -0.00532 -0.03971 -0.21389 0.00000
|
|
271 21H-2 0.62151 0.00000 0.00000 0.00000 0.17700
|
|
272 21H+3 -0.08271 0.00000 0.00000 0.00000 -0.32014
|
|
273 21H-3 0.00000 -0.38934 0.32096 0.04208 0.00000
|
|
274 21H+4 0.00000 0.17981 -0.05956 0.23489 0.00000
|
|
275 21H-4 0.00888 0.00000 0.00000 0.00000 0.25745
|
|
276 21H+5 0.18855 0.00000 0.00000 0.00000 -0.54568
|
|
277 21H-5 0.00000 -0.45268 0.35379 0.30217 0.00000
|
|
216 217 218 219 220
|
|
(B1)--V (B2)--V (A2)--V (B1)--V (B2)--V
|
|
Eigenvalues -- 14.66386 14.66769 14.76120 14.78368 14.79173
|
|
1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX -0.02310 0.00000 0.00000 -0.02422 0.00000
|
|
9 8PY 0.00000 -0.10830 0.00000 0.00000 0.04780
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX -0.03018 0.00000 0.00000 -0.04418 0.00000
|
|
12 9PY 0.00000 -0.08064 0.00000 0.00000 0.01182
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX -0.12804 0.00000 0.00000 -0.28836 0.00000
|
|
15 10PY 0.00000 -0.08019 0.00000 0.00000 -0.29197
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.36412 0.00000 0.00000 0.75462 0.00000
|
|
18 11PY 0.00000 1.21986 0.00000 0.00000 0.52453
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.18019 0.00000 0.00000 0.57684 0.00000
|
|
21 12PY 0.00000 -0.22918 0.00000 0.00000 0.66893
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX -0.00238 0.00000 0.00000 -0.00817 0.00000
|
|
24 13PY 0.00000 -0.01862 0.00000 0.00000 0.03081
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 -0.03279 0.00000 0.00000 -0.27564 0.00000
|
|
28 14D-1 0.00000 0.61701 0.00000 0.00000 -0.24655
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.38005 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00441 0.00000 0.00000 -0.55788 0.00000
|
|
33 15D-1 0.00000 0.35416 0.00000 0.00000 -0.44939
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.65853 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 -0.12092 0.00000 0.00000 0.00219 0.00000
|
|
38 16D-1 0.00000 -0.44227 0.00000 0.00000 0.48343
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.10828 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.06396 0.00000 0.00000 0.07198 0.00000
|
|
43 17D-1 0.00000 0.15981 0.00000 0.00000 -0.23329
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 -0.15286 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 -0.02912 0.00000 0.00000 0.05046 0.00000
|
|
48 18F-1 0.00000 -0.32370 0.00000 0.00000 0.04647
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 -0.17443 0.00000 0.00000
|
|
51 18F+3 -0.08471 0.00000 0.00000 -0.17930 0.00000
|
|
52 18F-3 0.00000 -0.01337 0.00000 0.00000 -0.04158
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 -0.15569 0.00000 0.00000 0.15526 0.00000
|
|
55 19F-1 0.00000 -0.31788 0.00000 0.00000 0.23470
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 -0.17255 0.00000 0.00000
|
|
58 19F+3 -0.25934 0.00000 0.00000 -0.20590 0.00000
|
|
59 19F-3 0.00000 -0.23567 0.00000 0.00000 -0.01457
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00272 0.00000 0.00000 0.01870 0.00000
|
|
62 20F-1 0.00000 -0.07501 0.00000 0.00000 -0.38589
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 -0.20094 0.00000 0.00000
|
|
65 20F+3 -0.12880 0.00000 0.00000 -0.21337 0.00000
|
|
66 20F-3 0.00000 -0.17391 0.00000 0.00000 -0.08653
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00641 0.00000 0.00000 -0.00795 0.00000
|
|
69 21G-1 0.00000 -0.09653 0.00000 0.00000 -0.15780
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 -0.04233 0.00000 0.00000
|
|
72 21G+3 -0.06243 0.00000 0.00000 0.11507 0.00000
|
|
73 21G-3 0.00000 -0.12428 0.00000 0.00000 0.01749
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 -0.08213 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.07363 0.00000 0.00000 0.04180 0.00000
|
|
78 22G-1 0.00000 0.06700 0.00000 0.00000 0.25156
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 -0.00963 0.00000 0.00000
|
|
81 22G+3 0.12208 0.00000 0.00000 0.33688 0.00000
|
|
82 22G-3 0.00000 0.16967 0.00000 0.00000 -0.01852
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 -0.29594 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.06231 0.00000 0.00000 -0.07821 0.00000
|
|
87 23H-1 0.00000 0.14929 0.00000 0.00000 -0.01341
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.14825 0.00000 0.00000
|
|
90 23H+3 0.19894 0.00000 0.00000 -0.24221 0.00000
|
|
91 23H-3 0.00000 0.06935 0.00000 0.00000 0.04566
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.17484 0.00000 0.00000
|
|
94 23H+5 0.22715 0.00000 0.00000 -0.00122 0.00000
|
|
95 23H-5 0.00000 0.22974 0.00000 0.00000 -0.03651
|
|
96 2 O 1S 0.00000 -0.00002 0.00000 0.00000 0.00109
|
|
97 2S 0.00000 -0.02021 0.00000 0.00000 -0.00901
|
|
98 3S 0.00000 -0.10651 0.00000 0.00000 -0.04998
|
|
99 4S 0.00000 0.26928 0.00000 0.00000 0.21078
|
|
100 5S 0.00000 0.14406 0.00000 0.00000 -0.46920
|
|
101 6S 0.00000 -0.29609 0.00000 0.00000 -0.39742
|
|
102 7PX 0.07022 0.00000 0.16922 0.18374 0.00000
|
|
103 7PY 0.00000 -0.05348 0.00000 0.00000 0.01277
|
|
104 7PZ 0.00000 0.09055 0.00000 0.00000 0.03696
|
|
105 8PX -0.09236 0.00000 -0.21074 -0.23325 0.00000
|
|
106 8PY 0.00000 0.07423 0.00000 0.00000 -0.04940
|
|
107 8PZ 0.00000 -0.11294 0.00000 0.00000 -0.04094
|
|
108 9PX 0.09980 0.00000 0.15851 0.19601 0.00000
|
|
109 9PY 0.00000 -0.17757 0.00000 0.00000 0.14710
|
|
110 9PZ 0.00000 0.20023 0.00000 0.00000 0.03163
|
|
111 10PX -0.27079 0.00000 -0.59627 -0.70044 0.00000
|
|
112 10PY 0.00000 0.19087 0.00000 0.00000 0.26681
|
|
113 10PZ 0.00000 -0.81779 0.00000 0.00000 -0.17176
|
|
114 11PX -0.00620 0.00000 -0.03362 -0.02852 0.00000
|
|
115 11PY 0.00000 0.03637 0.00000 0.00000 0.03142
|
|
116 11PZ 0.00000 -0.06658 0.00000 0.00000 -0.03224
|
|
117 12D 0 0.00000 0.00888 0.00000 0.00000 0.00657
|
|
118 12D+1 0.01170 0.00000 0.01151 0.00286 0.00000
|
|
119 12D-1 0.00000 -0.00597 0.00000 0.00000 0.00057
|
|
120 12D+2 0.00000 -0.00463 0.00000 0.00000 0.00906
|
|
121 12D-2 -0.00376 0.00000 -0.00820 -0.01588 0.00000
|
|
122 13D 0 0.00000 0.05675 0.00000 0.00000 0.02018
|
|
123 13D+1 0.05465 0.00000 0.06456 0.02895 0.00000
|
|
124 13D-1 0.00000 -0.06226 0.00000 0.00000 -0.01190
|
|
125 13D+2 0.00000 -0.03065 0.00000 0.00000 0.01787
|
|
126 13D-2 -0.01943 0.00000 -0.06591 -0.09851 0.00000
|
|
127 14D 0 0.00000 -0.15315 0.00000 0.00000 -0.00246
|
|
128 14D+1 -0.11881 0.00000 -0.16115 -0.07827 0.00000
|
|
129 14D-1 0.00000 0.12761 0.00000 0.00000 0.05408
|
|
130 14D+2 0.00000 0.03152 0.00000 0.00000 0.03346
|
|
131 14D-2 0.03726 0.00000 0.17899 0.24334 0.00000
|
|
132 15D 0 0.00000 -0.30837 0.00000 0.00000 -0.04005
|
|
133 15D+1 -0.17697 0.00000 -0.21732 -0.16091 0.00000
|
|
134 15D-1 0.00000 0.42099 0.00000 0.00000 0.04446
|
|
135 15D+2 0.00000 0.13580 0.00000 0.00000 0.00414
|
|
136 15D-2 0.11069 0.00000 0.29102 0.41621 0.00000
|
|
137 16F 0 0.00000 -0.00380 0.00000 0.00000 -0.00170
|
|
138 16F+1 -0.00869 0.00000 -0.01086 0.00867 0.00000
|
|
139 16F-1 0.00000 0.01301 0.00000 0.00000 0.02102
|
|
140 16F+2 0.00000 0.01097 0.00000 0.00000 -0.00479
|
|
141 16F-2 0.01389 0.00000 0.02713 0.02039 0.00000
|
|
142 16F+3 0.00202 0.00000 0.01864 0.02693 0.00000
|
|
143 16F-3 0.00000 -0.00856 0.00000 0.00000 0.01687
|
|
144 17F 0 0.00000 0.00224 0.00000 0.00000 0.01791
|
|
145 17F+1 0.01640 0.00000 0.00132 -0.00418 0.00000
|
|
146 17F-1 0.00000 -0.00249 0.00000 0.00000 -0.01797
|
|
147 17F+2 0.00000 -0.01402 0.00000 0.00000 0.01631
|
|
148 17F-2 -0.01156 0.00000 -0.00358 0.00263 0.00000
|
|
149 17F+3 -0.00635 0.00000 0.01167 -0.00751 0.00000
|
|
150 17F-3 0.00000 0.01715 0.00000 0.00000 -0.03136
|
|
151 18F 0 0.00000 -0.06847 0.00000 0.00000 -0.03912
|
|
152 18F+1 -0.16777 0.00000 -0.06883 0.06572 0.00000
|
|
153 18F-1 0.00000 0.27779 0.00000 0.00000 0.10473
|
|
154 18F+2 0.00000 0.20103 0.00000 0.00000 -0.01165
|
|
155 18F-2 0.19014 0.00000 0.27219 0.18299 0.00000
|
|
156 18F+3 0.04113 0.00000 0.15927 0.32941 0.00000
|
|
157 18F-3 0.00000 -0.12555 0.00000 0.00000 0.09695
|
|
158 19G 0 0.00000 -0.00092 0.00000 0.00000 0.02720
|
|
159 19G+1 -0.02839 0.00000 0.01362 0.02772 0.00000
|
|
160 19G-1 0.00000 0.03389 0.00000 0.00000 0.03519
|
|
161 19G+2 0.00000 0.03863 0.00000 0.00000 0.04151
|
|
162 19G-2 0.05943 0.00000 0.04800 -0.01948 0.00000
|
|
163 19G+3 0.03484 0.00000 0.05970 0.05016 0.00000
|
|
164 19G-3 0.00000 -0.04066 0.00000 0.00000 0.02104
|
|
165 19G+4 0.00000 -0.03230 0.00000 0.00000 0.05391
|
|
166 19G-4 -0.00759 0.00000 -0.01756 -0.05745 0.00000
|
|
167 20G 0 0.00000 0.02059 0.00000 0.00000 0.04331
|
|
168 20G+1 -0.04360 0.00000 0.02612 0.05639 0.00000
|
|
169 20G-1 0.00000 0.08336 0.00000 0.00000 0.05382
|
|
170 20G+2 0.00000 0.09909 0.00000 0.00000 0.06536
|
|
171 20G-2 0.12108 0.00000 0.09217 -0.03147 0.00000
|
|
172 20G+3 0.07479 0.00000 0.13754 0.12009 0.00000
|
|
173 20G-3 0.00000 -0.08719 0.00000 0.00000 0.03149
|
|
174 20G+4 0.00000 -0.06267 0.00000 0.00000 0.07736
|
|
175 20G-4 -0.00852 0.00000 -0.05566 -0.14063 0.00000
|
|
176 21H 0 0.00000 0.14964 0.00000 0.00000 0.29143
|
|
177 21H+1 0.00668 0.00000 0.22468 0.07982 0.00000
|
|
178 21H-1 0.00000 0.07130 0.00000 0.00000 -0.19223
|
|
179 21H+2 0.00000 0.28680 0.00000 0.00000 0.35034
|
|
180 21H-2 0.43100 0.00000 0.00061 -0.36244 0.00000
|
|
181 21H+3 0.51682 0.00000 0.49696 0.01071 0.00000
|
|
182 21H-3 0.00000 -0.38523 0.00000 0.00000 -0.24047
|
|
183 21H+4 0.00000 -0.41786 0.00000 0.00000 0.26185
|
|
184 21H-4 -0.25179 0.00000 -0.44310 -0.48459 0.00000
|
|
185 21H+5 -0.05905 0.00000 -0.12997 -0.37225 0.00000
|
|
186 21H-5 0.00000 0.28929 0.00000 0.00000 -0.37926
|
|
187 3 O 1S 0.00000 0.00002 0.00000 0.00000 -0.00109
|
|
188 2S 0.00000 0.02021 0.00000 0.00000 0.00901
|
|
189 3S 0.00000 0.10651 0.00000 0.00000 0.04998
|
|
190 4S 0.00000 -0.26928 0.00000 0.00000 -0.21078
|
|
191 5S 0.00000 -0.14406 0.00000 0.00000 0.46920
|
|
192 6S 0.00000 0.29609 0.00000 0.00000 0.39742
|
|
193 7PX 0.07022 0.00000 -0.16922 0.18374 0.00000
|
|
194 7PY 0.00000 -0.05348 0.00000 0.00000 0.01277
|
|
195 7PZ 0.00000 -0.09055 0.00000 0.00000 -0.03696
|
|
196 8PX -0.09236 0.00000 0.21074 -0.23325 0.00000
|
|
197 8PY 0.00000 0.07423 0.00000 0.00000 -0.04940
|
|
198 8PZ 0.00000 0.11294 0.00000 0.00000 0.04094
|
|
199 9PX 0.09980 0.00000 -0.15851 0.19601 0.00000
|
|
200 9PY 0.00000 -0.17757 0.00000 0.00000 0.14710
|
|
201 9PZ 0.00000 -0.20023 0.00000 0.00000 -0.03163
|
|
202 10PX -0.27079 0.00000 0.59627 -0.70044 0.00000
|
|
203 10PY 0.00000 0.19087 0.00000 0.00000 0.26681
|
|
204 10PZ 0.00000 0.81779 0.00000 0.00000 0.17176
|
|
205 11PX -0.00620 0.00000 0.03362 -0.02852 0.00000
|
|
206 11PY 0.00000 0.03637 0.00000 0.00000 0.03142
|
|
207 11PZ 0.00000 0.06658 0.00000 0.00000 0.03224
|
|
208 12D 0 0.00000 -0.00888 0.00000 0.00000 -0.00657
|
|
209 12D+1 0.01170 0.00000 -0.01151 0.00286 0.00000
|
|
210 12D-1 0.00000 -0.00597 0.00000 0.00000 0.00057
|
|
211 12D+2 0.00000 0.00463 0.00000 0.00000 -0.00906
|
|
212 12D-2 0.00376 0.00000 -0.00820 0.01588 0.00000
|
|
213 13D 0 0.00000 -0.05675 0.00000 0.00000 -0.02018
|
|
214 13D+1 0.05465 0.00000 -0.06456 0.02895 0.00000
|
|
215 13D-1 0.00000 -0.06226 0.00000 0.00000 -0.01190
|
|
216 13D+2 0.00000 0.03065 0.00000 0.00000 -0.01787
|
|
217 13D-2 0.01943 0.00000 -0.06591 0.09851 0.00000
|
|
218 14D 0 0.00000 0.15315 0.00000 0.00000 0.00246
|
|
219 14D+1 -0.11881 0.00000 0.16115 -0.07827 0.00000
|
|
220 14D-1 0.00000 0.12761 0.00000 0.00000 0.05408
|
|
221 14D+2 0.00000 -0.03152 0.00000 0.00000 -0.03346
|
|
222 14D-2 -0.03726 0.00000 0.17899 -0.24334 0.00000
|
|
223 15D 0 0.00000 0.30837 0.00000 0.00000 0.04005
|
|
224 15D+1 -0.17697 0.00000 0.21732 -0.16091 0.00000
|
|
225 15D-1 0.00000 0.42099 0.00000 0.00000 0.04446
|
|
226 15D+2 0.00000 -0.13580 0.00000 0.00000 -0.00414
|
|
227 15D-2 -0.11069 0.00000 0.29102 -0.41621 0.00000
|
|
228 16F 0 0.00000 0.00380 0.00000 0.00000 0.00170
|
|
229 16F+1 -0.00869 0.00000 0.01086 0.00867 0.00000
|
|
230 16F-1 0.00000 0.01301 0.00000 0.00000 0.02102
|
|
231 16F+2 0.00000 -0.01097 0.00000 0.00000 0.00479
|
|
232 16F-2 -0.01389 0.00000 0.02713 -0.02039 0.00000
|
|
233 16F+3 0.00202 0.00000 -0.01864 0.02693 0.00000
|
|
234 16F-3 0.00000 -0.00856 0.00000 0.00000 0.01687
|
|
235 17F 0 0.00000 -0.00224 0.00000 0.00000 -0.01791
|
|
236 17F+1 0.01640 0.00000 -0.00132 -0.00418 0.00000
|
|
237 17F-1 0.00000 -0.00249 0.00000 0.00000 -0.01797
|
|
238 17F+2 0.00000 0.01402 0.00000 0.00000 -0.01631
|
|
239 17F-2 0.01156 0.00000 -0.00358 -0.00263 0.00000
|
|
240 17F+3 -0.00635 0.00000 -0.01167 -0.00751 0.00000
|
|
241 17F-3 0.00000 0.01715 0.00000 0.00000 -0.03136
|
|
242 18F 0 0.00000 0.06847 0.00000 0.00000 0.03912
|
|
243 18F+1 -0.16777 0.00000 0.06883 0.06572 0.00000
|
|
244 18F-1 0.00000 0.27779 0.00000 0.00000 0.10473
|
|
245 18F+2 0.00000 -0.20103 0.00000 0.00000 0.01165
|
|
246 18F-2 -0.19014 0.00000 0.27219 -0.18299 0.00000
|
|
247 18F+3 0.04113 0.00000 -0.15927 0.32941 0.00000
|
|
248 18F-3 0.00000 -0.12555 0.00000 0.00000 0.09695
|
|
249 19G 0 0.00000 0.00092 0.00000 0.00000 -0.02720
|
|
250 19G+1 -0.02839 0.00000 -0.01362 0.02772 0.00000
|
|
251 19G-1 0.00000 0.03389 0.00000 0.00000 0.03519
|
|
252 19G+2 0.00000 -0.03863 0.00000 0.00000 -0.04151
|
|
253 19G-2 -0.05943 0.00000 0.04800 0.01948 0.00000
|
|
254 19G+3 0.03484 0.00000 -0.05970 0.05016 0.00000
|
|
255 19G-3 0.00000 -0.04066 0.00000 0.00000 0.02104
|
|
256 19G+4 0.00000 0.03230 0.00000 0.00000 -0.05391
|
|
257 19G-4 0.00759 0.00000 -0.01756 0.05745 0.00000
|
|
258 20G 0 0.00000 -0.02059 0.00000 0.00000 -0.04331
|
|
259 20G+1 -0.04360 0.00000 -0.02612 0.05639 0.00000
|
|
260 20G-1 0.00000 0.08336 0.00000 0.00000 0.05382
|
|
261 20G+2 0.00000 -0.09909 0.00000 0.00000 -0.06536
|
|
262 20G-2 -0.12108 0.00000 0.09217 0.03147 0.00000
|
|
263 20G+3 0.07479 0.00000 -0.13754 0.12009 0.00000
|
|
264 20G-3 0.00000 -0.08719 0.00000 0.00000 0.03149
|
|
265 20G+4 0.00000 0.06267 0.00000 0.00000 -0.07736
|
|
266 20G-4 0.00852 0.00000 -0.05566 0.14063 0.00000
|
|
267 21H 0 0.00000 -0.14964 0.00000 0.00000 -0.29143
|
|
268 21H+1 0.00668 0.00000 -0.22468 0.07982 0.00000
|
|
269 21H-1 0.00000 0.07130 0.00000 0.00000 -0.19223
|
|
270 21H+2 0.00000 -0.28680 0.00000 0.00000 -0.35034
|
|
271 21H-2 -0.43100 0.00000 0.00061 0.36244 0.00000
|
|
272 21H+3 0.51682 0.00000 -0.49696 0.01071 0.00000
|
|
273 21H-3 0.00000 -0.38523 0.00000 0.00000 -0.24047
|
|
274 21H+4 0.00000 0.41786 0.00000 0.00000 -0.26185
|
|
275 21H-4 0.25179 0.00000 -0.44310 0.48459 0.00000
|
|
276 21H+5 -0.05905 0.00000 0.12997 -0.37225 0.00000
|
|
277 21H-5 0.00000 0.28929 0.00000 0.00000 -0.37926
|
|
221 222 223 224 225
|
|
(A1)--V (A1)--V (B2)--V (B1)--V (A2)--V
|
|
Eigenvalues -- 14.83475 14.94829 14.99002 15.98864 16.01076
|
|
1 1 S 1S -0.01915 0.00309 0.00000 0.00000 0.00000
|
|
2 2S -0.08027 -0.00009 0.00000 0.00000 0.00000
|
|
3 3S -0.30442 0.08317 0.00000 0.00000 0.00000
|
|
4 4S -1.36385 0.39031 0.00000 0.00000 0.00000
|
|
5 5S 2.97715 -0.61267 0.00000 0.00000 0.00000
|
|
6 6S 0.55616 -0.89800 0.00000 0.00000 0.00000
|
|
7 7S 0.16686 -0.16648 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.05665 0.00000
|
|
9 8PY 0.00000 0.00000 -0.11028 0.00000 0.00000
|
|
10 8PZ 0.12323 -0.01853 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.03214 0.00000
|
|
12 9PY 0.00000 0.00000 -0.10361 0.00000 0.00000
|
|
13 9PZ 0.08997 -0.04652 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 -0.26104 0.00000
|
|
15 10PY 0.00000 0.00000 -0.39013 0.00000 0.00000
|
|
16 10PZ 0.05372 -0.43299 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.59146 0.00000
|
|
18 11PY 0.00000 0.00000 2.03747 0.00000 0.00000
|
|
19 11PZ -1.27670 1.38603 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 -0.04083 0.00000
|
|
21 12PY 0.00000 0.00000 0.14044 0.00000 0.00000
|
|
22 12PZ -0.02543 1.01511 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.09078 0.00000
|
|
24 13PY 0.00000 0.00000 0.05130 0.00000 0.00000
|
|
25 13PZ -0.09845 0.04011 0.00000 0.00000 0.00000
|
|
26 14D 0 0.29702 -0.76782 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.03361 0.00000
|
|
28 14D-1 0.00000 0.00000 -0.00691 0.00000 0.00000
|
|
29 14D+2 0.36198 -0.42876 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 -0.10936
|
|
31 15D 0 0.28467 -1.06585 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 -0.39932 0.00000
|
|
33 15D-1 0.00000 0.00000 -1.05921 0.00000 0.00000
|
|
34 15D+2 0.01628 -0.44736 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.91664
|
|
36 16D 0 -0.23773 0.06615 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.10907 0.00000
|
|
38 16D-1 0.00000 0.00000 -0.20771 0.00000 0.00000
|
|
39 16D+2 -0.72477 0.10271 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 -0.28592
|
|
41 17D 0 0.09679 0.08982 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 -0.01144 0.00000
|
|
43 17D-1 0.00000 0.00000 0.18165 0.00000 0.00000
|
|
44 17D+2 0.33781 0.01914 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.05578
|
|
46 18F 0 -0.21910 0.28375 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 -0.01318 0.00000
|
|
48 18F-1 0.00000 0.00000 -0.05780 0.00000 0.00000
|
|
49 18F+2 -0.22970 0.09428 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.18601
|
|
51 18F+3 0.00000 0.00000 0.00000 0.13169 0.00000
|
|
52 18F-3 0.00000 0.00000 0.07663 0.00000 0.00000
|
|
53 19F 0 -0.21298 0.15816 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.06322 0.00000
|
|
55 19F-1 0.00000 0.00000 0.19344 0.00000 0.00000
|
|
56 19F+2 -0.15094 -0.09356 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 -0.68306
|
|
58 19F+3 0.00000 0.00000 0.00000 -0.55402 0.00000
|
|
59 19F-3 0.00000 0.00000 -0.01011 0.00000 0.00000
|
|
60 20F 0 0.24683 -0.01039 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 -0.00341 0.00000
|
|
62 20F-1 0.00000 0.00000 0.02455 0.00000 0.00000
|
|
63 20F+2 0.38667 -0.12969 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.06558
|
|
65 20F+3 0.00000 0.00000 0.00000 0.03714 0.00000
|
|
66 20F-3 0.00000 0.00000 -0.18657 0.00000 0.00000
|
|
67 21G 0 0.11177 0.00438 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.05101 0.00000
|
|
69 21G-1 0.00000 0.00000 0.18699 0.00000 0.00000
|
|
70 21G+2 0.05295 0.12121 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.05090
|
|
72 21G+3 0.00000 0.00000 0.00000 0.21885 0.00000
|
|
73 21G-3 0.00000 0.00000 0.04833 0.00000 0.00000
|
|
74 21G+4 -0.10397 0.06898 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 -0.21121
|
|
76 22G 0 -0.11565 0.28485 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.03476 0.00000
|
|
78 22G-1 0.00000 0.00000 0.28191 0.00000 0.00000
|
|
79 22G+2 -0.14195 0.40782 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.07501
|
|
81 22G+3 0.00000 0.00000 0.00000 0.20048 0.00000
|
|
82 22G-3 0.00000 0.00000 0.25670 0.00000 0.00000
|
|
83 22G+4 0.16505 0.15962 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 -0.18994
|
|
85 23H 0 0.00941 -0.21263 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 -0.05163 0.00000
|
|
87 23H-1 0.00000 0.00000 -0.42277 0.00000 0.00000
|
|
88 23H+2 0.00327 -0.25754 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.05642
|
|
90 23H+3 0.00000 0.00000 0.00000 -0.13132 0.00000
|
|
91 23H-3 0.00000 0.00000 -0.21161 0.00000 0.00000
|
|
92 23H+4 -0.14247 -0.05807 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.25161
|
|
94 23H+5 0.00000 0.00000 0.00000 0.13837 0.00000
|
|
95 23H-5 0.00000 0.00000 -0.07042 0.00000 0.00000
|
|
96 2 O 1S 0.00079 -0.00151 -0.00655 0.00000 0.00000
|
|
97 2S -0.04220 0.02823 0.05429 0.00000 0.00000
|
|
98 3S -0.21858 0.14167 0.21328 0.00000 0.00000
|
|
99 4S 0.55114 -0.31554 -0.04507 0.00000 0.00000
|
|
100 5S 0.11083 -0.06915 -0.59114 0.00000 0.00000
|
|
101 6S -1.03559 0.67889 -0.59591 0.00000 0.00000
|
|
102 7PX 0.00000 0.00000 0.00000 -1.12707 -1.13013
|
|
103 7PY -0.13484 0.15471 -0.12208 0.00000 0.00000
|
|
104 7PZ 0.10806 0.20748 0.08428 0.00000 0.00000
|
|
105 8PX 0.00000 0.00000 0.00000 1.81171 1.82720
|
|
106 8PY 0.18126 -0.20199 0.06188 0.00000 0.00000
|
|
107 8PZ -0.13901 -0.25982 -0.07104 0.00000 0.00000
|
|
108 9PX 0.00000 0.00000 0.00000 -1.61111 -1.63511
|
|
109 9PY -0.42659 0.32978 0.29904 0.00000 0.00000
|
|
110 9PZ 0.19286 0.13769 -0.09811 0.00000 0.00000
|
|
111 10PX 0.00000 0.00000 0.00000 0.54542 0.47863
|
|
112 10PY 1.25505 -1.15370 0.74520 0.00000 0.00000
|
|
113 10PZ -0.39613 -0.68135 -0.41302 0.00000 0.00000
|
|
114 11PX 0.00000 0.00000 0.00000 -0.19612 -0.15483
|
|
115 11PY 0.17276 -0.15137 0.06062 0.00000 0.00000
|
|
116 11PZ -0.03254 -0.02490 -0.03885 0.00000 0.00000
|
|
117 12D 0 -0.00098 0.01357 -0.00406 0.00000 0.00000
|
|
118 12D+1 0.00000 0.00000 0.00000 0.01556 0.01835
|
|
119 12D-1 -0.00738 -0.00546 -0.00201 0.00000 0.00000
|
|
120 12D+2 -0.01239 0.00851 0.01300 0.00000 0.00000
|
|
121 12D-2 0.00000 0.00000 0.00000 -0.02656 -0.02986
|
|
122 13D 0 -0.02089 0.11655 -0.04811 0.00000 0.00000
|
|
123 13D+1 0.00000 0.00000 0.00000 0.05539 0.06776
|
|
124 13D-1 -0.08407 -0.03790 -0.08810 0.00000 0.00000
|
|
125 13D+2 -0.09992 0.08943 -0.03098 0.00000 0.00000
|
|
126 13D-2 0.00000 0.00000 0.00000 -0.09974 -0.11090
|
|
127 14D 0 0.03659 -0.31838 0.18680 0.00000 0.00000
|
|
128 14D+1 0.00000 0.00000 0.00000 -0.19175 -0.23648
|
|
129 14D-1 0.16948 0.14376 0.35593 0.00000 0.00000
|
|
130 14D+2 0.19574 -0.21112 0.24549 0.00000 0.00000
|
|
131 14D-2 0.00000 0.00000 0.00000 0.34162 0.39072
|
|
132 15D 0 0.20331 -0.49655 0.12963 0.00000 0.00000
|
|
133 15D+1 0.00000 0.00000 0.00000 -0.02318 -0.07567
|
|
134 15D-1 0.39695 0.20186 0.34493 0.00000 0.00000
|
|
135 15D+2 0.59187 -0.57109 0.21939 0.00000 0.00000
|
|
136 15D-2 0.00000 0.00000 0.00000 0.05218 0.08735
|
|
137 16F 0 0.01618 -0.02047 0.03562 0.00000 0.00000
|
|
138 16F+1 0.00000 0.00000 0.00000 -0.01011 -0.00093
|
|
139 16F-1 0.00949 0.05351 -0.00192 0.00000 0.00000
|
|
140 16F+2 0.02968 0.00013 0.02937 0.00000 0.00000
|
|
141 16F-2 0.00000 0.00000 0.00000 0.05035 0.06574
|
|
142 16F+3 0.00000 0.00000 0.00000 0.06955 0.05477
|
|
143 16F-3 -0.02078 0.02068 0.00335 0.00000 0.00000
|
|
144 17F 0 -0.00024 -0.01362 0.03011 0.00000 0.00000
|
|
145 17F+1 0.00000 0.00000 0.00000 -0.00280 0.00193
|
|
146 17F-1 0.00208 0.02680 -0.01828 0.00000 0.00000
|
|
147 17F+2 -0.00640 0.00416 0.04839 0.00000 0.00000
|
|
148 17F-2 0.00000 0.00000 0.00000 0.01827 0.02668
|
|
149 17F+3 0.00000 0.00000 0.00000 0.02320 0.02383
|
|
150 17F-3 0.01671 0.00490 -0.04714 0.00000 0.00000
|
|
151 18F 0 0.16435 -0.05280 0.30202 0.00000 0.00000
|
|
152 18F+1 0.00000 0.00000 0.00000 0.00345 -0.04156
|
|
153 18F-1 -0.02019 0.45237 -0.00746 0.00000 0.00000
|
|
154 18F+2 0.29975 0.01852 0.24632 0.00000 0.00000
|
|
155 18F-2 0.00000 0.00000 0.00000 0.13816 0.17585
|
|
156 18F+3 0.00000 0.00000 0.00000 0.13286 0.18491
|
|
157 18F-3 -0.33405 0.28839 -0.05007 0.00000 0.00000
|
|
158 19G 0 0.02441 0.04072 0.04020 0.00000 0.00000
|
|
159 19G+1 0.00000 0.00000 0.00000 0.00998 0.00731
|
|
160 19G-1 -0.01628 0.04644 -0.06963 0.00000 0.00000
|
|
161 19G+2 0.02128 0.05544 0.02643 0.00000 0.00000
|
|
162 19G-2 0.00000 0.00000 0.00000 0.00680 0.01500
|
|
163 19G+3 0.00000 0.00000 0.00000 0.03526 0.03128
|
|
164 19G-3 -0.05663 0.00937 -0.02075 0.00000 0.00000
|
|
165 19G+4 -0.04566 0.02231 0.01701 0.00000 0.00000
|
|
166 19G-4 0.00000 0.00000 0.00000 -0.02346 -0.02587
|
|
167 20G 0 0.04704 0.11434 0.09191 0.00000 0.00000
|
|
168 20G+1 0.00000 0.00000 0.00000 0.01767 0.01897
|
|
169 20G-1 -0.07359 0.13461 -0.18510 0.00000 0.00000
|
|
170 20G+2 0.04211 0.16591 0.05789 0.00000 0.00000
|
|
171 20G-2 0.00000 0.00000 0.00000 0.01696 0.03596
|
|
172 20G+3 0.00000 0.00000 0.00000 0.07570 0.09003
|
|
173 20G-3 -0.14680 0.03134 -0.09615 0.00000 0.00000
|
|
174 20G+4 -0.12167 0.09278 0.00434 0.00000 0.00000
|
|
175 20G-4 0.00000 0.00000 0.00000 -0.06381 -0.06644
|
|
176 21H 0 0.04018 0.41428 -0.18455 0.00000 0.00000
|
|
177 21H+1 0.00000 0.00000 0.00000 0.00247 0.03832
|
|
178 21H-1 -0.29985 -0.14572 -0.56245 0.00000 0.00000
|
|
179 21H+2 -0.09919 0.46520 -0.28257 0.00000 0.00000
|
|
180 21H-2 0.00000 0.00000 0.00000 -0.02751 -0.01257
|
|
181 21H+3 0.00000 0.00000 0.00000 0.02976 0.06023
|
|
182 21H-3 -0.30873 -0.25057 -0.25233 0.00000 0.00000
|
|
183 21H+4 -0.48039 0.12351 -0.14927 0.00000 0.00000
|
|
184 21H-4 0.00000 0.00000 0.00000 -0.09478 -0.07481
|
|
185 21H+5 0.00000 0.00000 0.00000 -0.06794 -0.04094
|
|
186 21H-5 0.27779 -0.12251 -0.06101 0.00000 0.00000
|
|
187 3 O 1S 0.00079 -0.00151 0.00655 0.00000 0.00000
|
|
188 2S -0.04220 0.02823 -0.05429 0.00000 0.00000
|
|
189 3S -0.21858 0.14167 -0.21328 0.00000 0.00000
|
|
190 4S 0.55114 -0.31554 0.04507 0.00000 0.00000
|
|
191 5S 0.11083 -0.06915 0.59114 0.00000 0.00000
|
|
192 6S -1.03559 0.67889 0.59591 0.00000 0.00000
|
|
193 7PX 0.00000 0.00000 0.00000 -1.12707 1.13013
|
|
194 7PY 0.13484 -0.15471 -0.12208 0.00000 0.00000
|
|
195 7PZ 0.10806 0.20748 -0.08428 0.00000 0.00000
|
|
196 8PX 0.00000 0.00000 0.00000 1.81171 -1.82720
|
|
197 8PY -0.18126 0.20199 0.06188 0.00000 0.00000
|
|
198 8PZ -0.13901 -0.25982 0.07104 0.00000 0.00000
|
|
199 9PX 0.00000 0.00000 0.00000 -1.61111 1.63511
|
|
200 9PY 0.42659 -0.32978 0.29904 0.00000 0.00000
|
|
201 9PZ 0.19286 0.13769 0.09811 0.00000 0.00000
|
|
202 10PX 0.00000 0.00000 0.00000 0.54542 -0.47863
|
|
203 10PY -1.25505 1.15370 0.74520 0.00000 0.00000
|
|
204 10PZ -0.39613 -0.68135 0.41302 0.00000 0.00000
|
|
205 11PX 0.00000 0.00000 0.00000 -0.19612 0.15483
|
|
206 11PY -0.17276 0.15137 0.06062 0.00000 0.00000
|
|
207 11PZ -0.03254 -0.02490 0.03885 0.00000 0.00000
|
|
208 12D 0 -0.00098 0.01357 0.00406 0.00000 0.00000
|
|
209 12D+1 0.00000 0.00000 0.00000 0.01556 -0.01835
|
|
210 12D-1 0.00738 0.00546 -0.00201 0.00000 0.00000
|
|
211 12D+2 -0.01239 0.00851 -0.01300 0.00000 0.00000
|
|
212 12D-2 0.00000 0.00000 0.00000 0.02656 -0.02986
|
|
213 13D 0 -0.02089 0.11655 0.04811 0.00000 0.00000
|
|
214 13D+1 0.00000 0.00000 0.00000 0.05539 -0.06776
|
|
215 13D-1 0.08407 0.03790 -0.08810 0.00000 0.00000
|
|
216 13D+2 -0.09992 0.08943 0.03098 0.00000 0.00000
|
|
217 13D-2 0.00000 0.00000 0.00000 0.09974 -0.11090
|
|
218 14D 0 0.03659 -0.31838 -0.18680 0.00000 0.00000
|
|
219 14D+1 0.00000 0.00000 0.00000 -0.19175 0.23648
|
|
220 14D-1 -0.16948 -0.14376 0.35593 0.00000 0.00000
|
|
221 14D+2 0.19574 -0.21112 -0.24549 0.00000 0.00000
|
|
222 14D-2 0.00000 0.00000 0.00000 -0.34162 0.39072
|
|
223 15D 0 0.20331 -0.49655 -0.12963 0.00000 0.00000
|
|
224 15D+1 0.00000 0.00000 0.00000 -0.02318 0.07567
|
|
225 15D-1 -0.39695 -0.20186 0.34493 0.00000 0.00000
|
|
226 15D+2 0.59187 -0.57109 -0.21939 0.00000 0.00000
|
|
227 15D-2 0.00000 0.00000 0.00000 -0.05218 0.08735
|
|
228 16F 0 0.01618 -0.02047 -0.03562 0.00000 0.00000
|
|
229 16F+1 0.00000 0.00000 0.00000 -0.01011 0.00093
|
|
230 16F-1 -0.00949 -0.05351 -0.00192 0.00000 0.00000
|
|
231 16F+2 0.02968 0.00013 -0.02937 0.00000 0.00000
|
|
232 16F-2 0.00000 0.00000 0.00000 -0.05035 0.06574
|
|
233 16F+3 0.00000 0.00000 0.00000 0.06955 -0.05477
|
|
234 16F-3 0.02078 -0.02068 0.00335 0.00000 0.00000
|
|
235 17F 0 -0.00024 -0.01362 -0.03011 0.00000 0.00000
|
|
236 17F+1 0.00000 0.00000 0.00000 -0.00280 -0.00193
|
|
237 17F-1 -0.00208 -0.02680 -0.01828 0.00000 0.00000
|
|
238 17F+2 -0.00640 0.00416 -0.04839 0.00000 0.00000
|
|
239 17F-2 0.00000 0.00000 0.00000 -0.01827 0.02668
|
|
240 17F+3 0.00000 0.00000 0.00000 0.02320 -0.02383
|
|
241 17F-3 -0.01671 -0.00490 -0.04714 0.00000 0.00000
|
|
242 18F 0 0.16435 -0.05280 -0.30202 0.00000 0.00000
|
|
243 18F+1 0.00000 0.00000 0.00000 0.00345 0.04156
|
|
244 18F-1 0.02019 -0.45237 -0.00746 0.00000 0.00000
|
|
245 18F+2 0.29975 0.01852 -0.24632 0.00000 0.00000
|
|
246 18F-2 0.00000 0.00000 0.00000 -0.13816 0.17585
|
|
247 18F+3 0.00000 0.00000 0.00000 0.13286 -0.18491
|
|
248 18F-3 0.33405 -0.28839 -0.05007 0.00000 0.00000
|
|
249 19G 0 0.02441 0.04072 -0.04020 0.00000 0.00000
|
|
250 19G+1 0.00000 0.00000 0.00000 0.00998 -0.00731
|
|
251 19G-1 0.01628 -0.04644 -0.06963 0.00000 0.00000
|
|
252 19G+2 0.02128 0.05544 -0.02643 0.00000 0.00000
|
|
253 19G-2 0.00000 0.00000 0.00000 -0.00680 0.01500
|
|
254 19G+3 0.00000 0.00000 0.00000 0.03526 -0.03128
|
|
255 19G-3 0.05663 -0.00937 -0.02075 0.00000 0.00000
|
|
256 19G+4 -0.04566 0.02231 -0.01701 0.00000 0.00000
|
|
257 19G-4 0.00000 0.00000 0.00000 0.02346 -0.02587
|
|
258 20G 0 0.04704 0.11434 -0.09191 0.00000 0.00000
|
|
259 20G+1 0.00000 0.00000 0.00000 0.01767 -0.01897
|
|
260 20G-1 0.07359 -0.13461 -0.18510 0.00000 0.00000
|
|
261 20G+2 0.04211 0.16591 -0.05789 0.00000 0.00000
|
|
262 20G-2 0.00000 0.00000 0.00000 -0.01696 0.03596
|
|
263 20G+3 0.00000 0.00000 0.00000 0.07570 -0.09003
|
|
264 20G-3 0.14680 -0.03134 -0.09615 0.00000 0.00000
|
|
265 20G+4 -0.12167 0.09278 -0.00434 0.00000 0.00000
|
|
266 20G-4 0.00000 0.00000 0.00000 0.06381 -0.06644
|
|
267 21H 0 0.04018 0.41428 0.18455 0.00000 0.00000
|
|
268 21H+1 0.00000 0.00000 0.00000 0.00247 -0.03832
|
|
269 21H-1 0.29985 0.14572 -0.56245 0.00000 0.00000
|
|
270 21H+2 -0.09919 0.46520 0.28257 0.00000 0.00000
|
|
271 21H-2 0.00000 0.00000 0.00000 0.02751 -0.01257
|
|
272 21H+3 0.00000 0.00000 0.00000 0.02976 -0.06023
|
|
273 21H-3 0.30873 0.25057 -0.25233 0.00000 0.00000
|
|
274 21H+4 -0.48039 0.12351 0.14927 0.00000 0.00000
|
|
275 21H-4 0.00000 0.00000 0.00000 0.09478 -0.07481
|
|
276 21H+5 0.00000 0.00000 0.00000 -0.06794 0.04094
|
|
277 21H-5 -0.27779 0.12251 -0.06101 0.00000 0.00000
|
|
226 227 228 229 230
|
|
(B2)--V (A1)--V (A1)--V (B2)--V (A2)--V
|
|
Eigenvalues -- 16.11168 16.14705 17.28070 17.43894 18.46350
|
|
1 1 S 1S 0.00000 -0.00027 -0.00469 0.00000 0.00000
|
|
2 2S 0.00000 0.03192 0.11270 0.00000 0.00000
|
|
3 3S 0.00000 -0.10162 -0.47803 0.00000 0.00000
|
|
4 4S 0.00000 -0.44537 -1.92047 0.00000 0.00000
|
|
5 5S 0.00000 0.20132 -0.04180 0.00000 0.00000
|
|
6 6S 0.00000 1.28059 5.28991 0.00000 0.00000
|
|
7 7S 0.00000 -0.05349 0.23069 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00573 0.00000 0.00000 0.13973 0.00000
|
|
10 8PZ 0.00000 0.03410 -0.07612 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00193 0.00000 0.00000 0.04478 0.00000
|
|
13 9PZ 0.00000 0.02119 -0.02758 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY -0.02657 0.00000 0.00000 -1.68108 0.00000
|
|
16 10PZ 0.00000 -0.10022 0.80581 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY -0.17966 0.00000 0.00000 5.37910 0.00000
|
|
19 11PZ 0.00000 0.07600 -2.10682 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.67061 0.00000 0.00000 0.43828 0.00000
|
|
22 12PZ 0.00000 -0.34184 -1.16815 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.17649 0.00000 0.00000 -0.18616 0.00000
|
|
25 13PZ 0.00000 0.05877 0.14465 0.00000 0.00000
|
|
26 14D 0 0.00000 0.31844 -0.54547 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 -0.64727 0.00000 0.00000 -0.21370 0.00000
|
|
29 14D+2 0.00000 0.14879 -1.05128 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 -0.05690
|
|
31 15D 0 0.00000 -0.81678 -0.50462 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.68559 0.00000 0.00000 -3.32743 0.00000
|
|
34 15D+2 0.00000 -0.91725 -2.35081 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 -0.02379
|
|
36 16D 0 0.00000 0.23055 0.07348 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 -0.22571 0.00000 0.00000 0.31400 0.00000
|
|
39 16D+2 0.00000 0.22751 0.32300 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.01112
|
|
41 17D 0 0.00000 -0.03173 0.00112 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.06008 0.00000 0.00000 0.08791 0.00000
|
|
44 17D+2 0.00000 -0.03540 0.02726 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 -0.00381
|
|
46 18F 0 0.00000 -0.28122 0.47313 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.40137 0.00000 0.00000 0.18120 0.00000
|
|
49 18F+2 0.00000 -0.12735 0.52750 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.03995
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.02436 0.00000 0.00000 0.06708 0.00000
|
|
53 19F 0 0.00000 0.30461 0.79746 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 -0.94554 0.00000 0.00000 0.60616 0.00000
|
|
56 19F+2 0.00000 0.11960 1.31284 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.01096
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 -0.31735 0.00000 0.00000 -0.85416 0.00000
|
|
60 20F 0 0.00000 -0.00598 0.10585 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 20F-1 0.14914 0.00000 0.00000 -0.01281 0.00000
|
|
63 20F+2 0.00000 0.01791 0.17756 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 -0.00530
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.05168 0.00000 0.00000 -0.22260 0.00000
|
|
67 21G 0 0.00000 0.24764 -0.30628 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.23371 0.00000 0.00000 0.07290 0.00000
|
|
70 21G+2 0.00000 0.27300 -0.26774 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 -0.02953
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.05937 0.00000 0.00000 0.35046 0.00000
|
|
74 21G+4 0.00000 0.17505 0.28310 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.01337
|
|
76 22G 0 0.00000 0.07525 -0.10511 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.10483 0.00000 0.00000 0.26014 0.00000
|
|
79 22G+2 0.00000 0.18191 -0.13864 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.01692
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 -0.03134 0.00000 0.00000 0.41495 0.00000
|
|
83 22G+4 0.00000 0.12498 0.19256 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 -0.00337
|
|
85 23H 0 0.00000 -0.21973 -0.00522 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 23H-1 0.04991 0.00000 0.00000 -0.14398 0.00000
|
|
88 23H+2 0.00000 -0.25408 -0.05521 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 -0.01102
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.15220 0.00000 0.00000 -0.15676 0.00000
|
|
92 23H+4 0.00000 -0.07932 -0.15875 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.01387
|
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 23H-5 0.08002 0.00000 0.00000 0.07554 0.00000
|
|
96 2 O 1S -0.00008 0.00069 -0.00659 -0.00686 0.00000
|
|
97 2S -0.00307 -0.00347 0.00208 -0.00236 0.00000
|
|
98 3S -0.01476 -0.02270 -0.08305 -0.11896 0.00000
|
|
99 4S 0.00894 0.15989 1.13249 1.30696 0.00000
|
|
100 5S -0.20545 -0.25252 -4.19327 -3.65620 0.00000
|
|
101 6S -0.30597 -0.39077 -0.29193 -0.09292 0.00000
|
|
102 7PX 0.00000 0.00000 0.00000 0.00000 -0.00151
|
|
103 7PY -0.56208 -0.47525 0.98064 0.93610 0.00000
|
|
104 7PZ -0.99758 -1.00458 -0.46370 -0.51046 0.00000
|
|
105 8PX 0.00000 0.00000 0.00000 0.00000 0.00468
|
|
106 8PY 0.92336 0.76929 -1.98049 -1.93543 0.00000
|
|
107 8PZ 1.62452 1.68001 0.94474 1.06002 0.00000
|
|
108 9PX 0.00000 0.00000 0.00000 0.00000 -0.01299
|
|
109 9PY -0.85680 -0.67495 2.80602 2.63627 0.00000
|
|
110 9PZ -1.48453 -1.66306 -1.32085 -1.48676 0.00000
|
|
111 10PX 0.00000 0.00000 0.00000 0.00000 0.05839
|
|
112 10PY 0.33752 0.68046 0.36707 1.02698 0.00000
|
|
113 10PZ 0.60750 0.35691 -0.65022 -0.21605 0.00000
|
|
114 11PX 0.00000 0.00000 0.00000 0.00000 0.00742
|
|
115 11PY -0.10659 0.02366 0.01516 0.10964 0.00000
|
|
116 11PZ -0.16931 -0.15393 -0.11819 0.01662 0.00000
|
|
117 12D 0 0.03379 0.02288 -0.01284 -0.01723 0.00000
|
|
118 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00082
|
|
119 12D-1 -0.02078 -0.01842 -0.05250 -0.05707 0.00000
|
|
120 12D+2 0.01402 0.01372 -0.04452 -0.06727 0.00000
|
|
121 12D-2 0.00000 0.00000 0.00000 0.00000 0.00384
|
|
122 13D 0 0.09788 0.10011 -0.03178 -0.03973 0.00000
|
|
123 13D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
124 13D-1 -0.06112 -0.09369 -0.15858 -0.18245 0.00000
|
|
125 13D+2 0.04697 0.05206 -0.14693 -0.16913 0.00000
|
|
126 13D-2 0.00000 0.00000 0.00000 0.00000 -0.00230
|
|
127 14D 0 -0.35473 -0.36871 0.16489 0.20729 0.00000
|
|
128 14D+1 0.00000 0.00000 0.00000 0.00000 -0.00142
|
|
129 14D-1 0.19428 0.40475 0.79771 0.90735 0.00000
|
|
130 14D+2 -0.18954 -0.15392 0.74292 0.86122 0.00000
|
|
131 14D-2 0.00000 0.00000 0.00000 0.00000 0.00068
|
|
132 15D 0 -0.00736 -0.04555 -0.07728 0.25197 0.00000
|
|
133 15D+1 0.00000 0.00000 0.00000 0.00000 0.01089
|
|
134 15D-1 -0.02374 0.02680 0.30709 0.31386 0.00000
|
|
135 15D+2 -0.14041 0.21290 -0.04195 0.49722 0.00000
|
|
136 15D-2 0.00000 0.00000 0.00000 0.00000 -0.03138
|
|
137 16F 0 -0.01612 0.01614 0.09364 0.14383 0.00000
|
|
138 16F+1 0.00000 0.00000 0.00000 0.00000 0.02489
|
|
139 16F-1 0.06927 0.10773 0.02344 0.06497 0.00000
|
|
140 16F+2 0.02176 0.03532 0.21284 0.23936 0.00000
|
|
141 16F-2 0.00000 0.00000 0.00000 0.00000 0.02518
|
|
142 16F+3 0.00000 0.00000 0.00000 0.00000 0.00599
|
|
143 16F-3 0.01431 0.04864 -0.19090 -0.15588 0.00000
|
|
144 17F 0 -0.01092 0.01626 0.00270 -0.00597 0.00000
|
|
145 17F+1 0.00000 0.00000 0.00000 0.00000 -0.01563
|
|
146 17F-1 0.02363 0.05297 0.00001 -0.01343 0.00000
|
|
147 17F+2 -0.00480 0.03307 -0.01081 -0.01496 0.00000
|
|
148 17F-2 0.00000 0.00000 0.00000 0.00000 -0.01555
|
|
149 17F+3 0.00000 0.00000 0.00000 0.00000 -0.00110
|
|
150 17F-3 0.00646 0.01941 0.00804 0.00987 0.00000
|
|
151 18F 0 -0.03241 -0.06092 0.17720 0.24938 0.00000
|
|
152 18F+1 0.00000 0.00000 0.00000 0.00000 0.00165
|
|
153 18F-1 0.19990 0.21418 0.09524 -0.02477 0.00000
|
|
154 18F+2 0.02479 0.04256 0.27688 0.38228 0.00000
|
|
155 18F-2 0.00000 0.00000 0.00000 0.00000 0.00122
|
|
156 18F+3 0.00000 0.00000 0.00000 0.00000 -0.00596
|
|
157 18F-3 0.12521 -0.00105 -0.10100 -0.34623 0.00000
|
|
158 19G 0 0.00949 0.03148 0.00819 0.03242 0.00000
|
|
159 19G+1 0.00000 0.00000 0.00000 0.00000 -0.39282
|
|
160 19G-1 0.01185 0.03097 -0.04967 -0.02584 0.00000
|
|
161 19G+2 0.03074 0.01893 0.05497 0.01581 0.00000
|
|
162 19G-2 0.00000 0.00000 0.00000 0.00000 -0.38795
|
|
163 19G+3 0.00000 0.00000 0.00000 0.00000 0.48144
|
|
164 19G-3 -0.00685 0.01096 -0.06881 -0.05969 0.00000
|
|
165 19G+4 0.01023 -0.00253 -0.00771 -0.04073 0.00000
|
|
166 19G-4 0.00000 0.00000 0.00000 0.00000 0.34061
|
|
167 20G 0 0.02787 0.07507 0.03685 0.04247 0.00000
|
|
168 20G+1 0.00000 0.00000 0.00000 0.00000 0.15721
|
|
169 20G-1 0.04620 0.05954 -0.04444 -0.07579 0.00000
|
|
170 20G+2 0.06009 0.09454 0.03992 0.04519 0.00000
|
|
171 20G-2 0.00000 0.00000 0.00000 0.00000 0.15430
|
|
172 20G+3 0.00000 0.00000 0.00000 0.00000 -0.19221
|
|
173 20G-3 -0.00417 -0.00324 -0.08095 -0.10429 0.00000
|
|
174 20G+4 0.02582 0.02728 -0.04797 -0.06473 0.00000
|
|
175 20G-4 0.00000 0.00000 0.00000 0.00000 -0.13919
|
|
176 21H 0 -0.00006 0.09634 -0.01280 0.00643 0.00000
|
|
177 21H+1 0.00000 0.00000 0.00000 0.00000 0.00278
|
|
178 21H-1 0.00626 -0.07475 -0.02305 -0.06400 0.00000
|
|
179 21H+2 0.01913 0.08714 -0.02222 -0.00583 0.00000
|
|
180 21H-2 0.00000 0.00000 0.00000 0.00000 -0.00112
|
|
181 21H+3 0.00000 0.00000 0.00000 0.00000 -0.00167
|
|
182 21H-3 -0.03698 -0.05508 -0.03148 -0.04961 0.00000
|
|
183 21H+4 -0.01216 0.02029 -0.05766 -0.04270 0.00000
|
|
184 21H-4 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
185 21H+5 0.00000 0.00000 0.00000 0.00000 -0.00777
|
|
186 21H-5 -0.01263 -0.01685 0.03447 0.01383 0.00000
|
|
187 3 O 1S 0.00008 0.00069 -0.00659 0.00686 0.00000
|
|
188 2S 0.00307 -0.00347 0.00208 0.00236 0.00000
|
|
189 3S 0.01476 -0.02270 -0.08305 0.11896 0.00000
|
|
190 4S -0.00894 0.15989 1.13249 -1.30696 0.00000
|
|
191 5S 0.20545 -0.25252 -4.19327 3.65620 0.00000
|
|
192 6S 0.30597 -0.39077 -0.29193 0.09292 0.00000
|
|
193 7PX 0.00000 0.00000 0.00000 0.00000 0.00151
|
|
194 7PY -0.56208 0.47525 -0.98064 0.93610 0.00000
|
|
195 7PZ 0.99758 -1.00458 -0.46370 0.51046 0.00000
|
|
196 8PX 0.00000 0.00000 0.00000 0.00000 -0.00468
|
|
197 8PY 0.92336 -0.76929 1.98049 -1.93543 0.00000
|
|
198 8PZ -1.62452 1.68001 0.94474 -1.06002 0.00000
|
|
199 9PX 0.00000 0.00000 0.00000 0.00000 0.01299
|
|
200 9PY -0.85680 0.67495 -2.80602 2.63627 0.00000
|
|
201 9PZ 1.48453 -1.66306 -1.32085 1.48676 0.00000
|
|
202 10PX 0.00000 0.00000 0.00000 0.00000 -0.05839
|
|
203 10PY 0.33752 -0.68046 -0.36707 1.02698 0.00000
|
|
204 10PZ -0.60750 0.35691 -0.65022 0.21605 0.00000
|
|
205 11PX 0.00000 0.00000 0.00000 0.00000 -0.00742
|
|
206 11PY -0.10659 -0.02366 -0.01516 0.10964 0.00000
|
|
207 11PZ 0.16931 -0.15393 -0.11819 -0.01662 0.00000
|
|
208 12D 0 -0.03379 0.02288 -0.01284 0.01723 0.00000
|
|
209 12D+1 0.00000 0.00000 0.00000 0.00000 0.00082
|
|
210 12D-1 -0.02078 0.01842 0.05250 -0.05707 0.00000
|
|
211 12D+2 -0.01402 0.01372 -0.04452 0.06727 0.00000
|
|
212 12D-2 0.00000 0.00000 0.00000 0.00000 0.00384
|
|
213 13D 0 -0.09788 0.10011 -0.03178 0.03973 0.00000
|
|
214 13D+1 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
215 13D-1 -0.06112 0.09369 0.15858 -0.18245 0.00000
|
|
216 13D+2 -0.04697 0.05206 -0.14693 0.16913 0.00000
|
|
217 13D-2 0.00000 0.00000 0.00000 0.00000 -0.00230
|
|
218 14D 0 0.35473 -0.36871 0.16489 -0.20729 0.00000
|
|
219 14D+1 0.00000 0.00000 0.00000 0.00000 0.00142
|
|
220 14D-1 0.19428 -0.40475 -0.79771 0.90735 0.00000
|
|
221 14D+2 0.18954 -0.15392 0.74292 -0.86122 0.00000
|
|
222 14D-2 0.00000 0.00000 0.00000 0.00000 0.00068
|
|
223 15D 0 0.00736 -0.04555 -0.07728 -0.25197 0.00000
|
|
224 15D+1 0.00000 0.00000 0.00000 0.00000 -0.01089
|
|
225 15D-1 -0.02374 -0.02680 -0.30709 0.31386 0.00000
|
|
226 15D+2 0.14041 0.21290 -0.04195 -0.49722 0.00000
|
|
227 15D-2 0.00000 0.00000 0.00000 0.00000 -0.03138
|
|
228 16F 0 0.01612 0.01614 0.09364 -0.14383 0.00000
|
|
229 16F+1 0.00000 0.00000 0.00000 0.00000 -0.02489
|
|
230 16F-1 0.06927 -0.10773 -0.02344 0.06497 0.00000
|
|
231 16F+2 -0.02176 0.03532 0.21284 -0.23936 0.00000
|
|
232 16F-2 0.00000 0.00000 0.00000 0.00000 0.02518
|
|
233 16F+3 0.00000 0.00000 0.00000 0.00000 -0.00599
|
|
234 16F-3 0.01431 -0.04864 0.19090 -0.15588 0.00000
|
|
235 17F 0 0.01092 0.01626 0.00270 0.00597 0.00000
|
|
236 17F+1 0.00000 0.00000 0.00000 0.00000 0.01563
|
|
237 17F-1 0.02363 -0.05297 -0.00001 -0.01343 0.00000
|
|
238 17F+2 0.00480 0.03307 -0.01081 0.01496 0.00000
|
|
239 17F-2 0.00000 0.00000 0.00000 0.00000 -0.01555
|
|
240 17F+3 0.00000 0.00000 0.00000 0.00000 0.00110
|
|
241 17F-3 0.00646 -0.01941 -0.00804 0.00987 0.00000
|
|
242 18F 0 0.03241 -0.06092 0.17720 -0.24938 0.00000
|
|
243 18F+1 0.00000 0.00000 0.00000 0.00000 -0.00165
|
|
244 18F-1 0.19990 -0.21418 -0.09524 -0.02477 0.00000
|
|
245 18F+2 -0.02479 0.04256 0.27688 -0.38228 0.00000
|
|
246 18F-2 0.00000 0.00000 0.00000 0.00000 0.00122
|
|
247 18F+3 0.00000 0.00000 0.00000 0.00000 0.00596
|
|
248 18F-3 0.12521 0.00105 0.10100 -0.34623 0.00000
|
|
249 19G 0 -0.00949 0.03148 0.00819 -0.03242 0.00000
|
|
250 19G+1 0.00000 0.00000 0.00000 0.00000 0.39282
|
|
251 19G-1 0.01185 -0.03097 0.04967 -0.02584 0.00000
|
|
252 19G+2 -0.03074 0.01893 0.05497 -0.01581 0.00000
|
|
253 19G-2 0.00000 0.00000 0.00000 0.00000 -0.38795
|
|
254 19G+3 0.00000 0.00000 0.00000 0.00000 -0.48144
|
|
255 19G-3 -0.00685 -0.01096 0.06881 -0.05969 0.00000
|
|
256 19G+4 -0.01023 -0.00253 -0.00771 0.04073 0.00000
|
|
257 19G-4 0.00000 0.00000 0.00000 0.00000 0.34061
|
|
258 20G 0 -0.02787 0.07507 0.03685 -0.04247 0.00000
|
|
259 20G+1 0.00000 0.00000 0.00000 0.00000 -0.15721
|
|
260 20G-1 0.04620 -0.05954 0.04444 -0.07579 0.00000
|
|
261 20G+2 -0.06009 0.09454 0.03992 -0.04519 0.00000
|
|
262 20G-2 0.00000 0.00000 0.00000 0.00000 0.15430
|
|
263 20G+3 0.00000 0.00000 0.00000 0.00000 0.19221
|
|
264 20G-3 -0.00417 0.00324 0.08095 -0.10429 0.00000
|
|
265 20G+4 -0.02582 0.02728 -0.04797 0.06473 0.00000
|
|
266 20G-4 0.00000 0.00000 0.00000 0.00000 -0.13919
|
|
267 21H 0 0.00006 0.09634 -0.01280 -0.00643 0.00000
|
|
268 21H+1 0.00000 0.00000 0.00000 0.00000 -0.00278
|
|
269 21H-1 0.00626 0.07475 0.02305 -0.06400 0.00000
|
|
270 21H+2 -0.01913 0.08714 -0.02222 0.00583 0.00000
|
|
271 21H-2 0.00000 0.00000 0.00000 0.00000 -0.00112
|
|
272 21H+3 0.00000 0.00000 0.00000 0.00000 0.00167
|
|
273 21H-3 -0.03698 0.05508 0.03148 -0.04961 0.00000
|
|
274 21H+4 0.01216 0.02029 -0.05766 0.04270 0.00000
|
|
275 21H-4 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
276 21H+5 0.00000 0.00000 0.00000 0.00000 0.00777
|
|
277 21H-5 -0.01263 0.01685 -0.03447 0.01383 0.00000
|
|
231 232 233 234 235
|
|
(B2)--V (B1)--V (A1)--V (A2)--V (A1)--V
|
|
Eigenvalues -- 18.46433 18.47652 18.47653 18.57446 18.61354
|
|
1 1 S 1S 0.00000 0.00000 0.00025 0.00000 -0.00045
|
|
2 2S 0.00000 0.00000 0.00172 0.00000 -0.00371
|
|
3 3S 0.00000 0.00000 -0.00042 0.00000 0.00706
|
|
4 4S 0.00000 0.00000 -0.02258 0.00000 0.08860
|
|
5 5S 0.00000 0.00000 0.12279 0.00000 -0.33612
|
|
6 6S 0.00000 0.00000 -0.07103 0.00000 0.10000
|
|
7 7S 0.00000 0.00000 -0.00560 0.00000 0.04264
|
|
8 8PX 0.00000 -0.00359 0.00000 0.00000 0.00000
|
|
9 8PY -0.00229 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00829 0.00000 -0.01962
|
|
11 9PX 0.00000 -0.00366 0.00000 0.00000 0.00000
|
|
12 9PY -0.00278 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00802 0.00000 -0.01934
|
|
14 10PX 0.00000 0.00218 0.00000 0.00000 0.00000
|
|
15 10PY -0.01401 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 -0.01248 0.00000 0.01428
|
|
17 11PX 0.00000 0.00227 0.00000 0.00000 0.00000
|
|
18 11PY 0.02814 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 -0.00031 0.00000 0.05371
|
|
20 12PX 0.00000 -0.08619 0.00000 0.00000 0.00000
|
|
21 12PY 0.07263 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.06628 0.00000 -0.06231
|
|
23 13PX 0.00000 -0.00028 0.00000 0.00000 0.00000
|
|
24 13PY 0.00408 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 -0.00921 0.00000 0.01788
|
|
26 14D 0 0.00000 0.00000 0.01113 0.00000 -0.11881
|
|
27 14D+1 0.00000 0.04416 0.00000 0.00000 0.00000
|
|
28 14D-1 -0.08685 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.05702 0.00000 -0.18571
|
|
30 14D-2 0.00000 0.00000 0.00000 0.14012 0.00000
|
|
31 15D 0 0.00000 0.00000 -0.01997 0.00000 0.01402
|
|
32 15D+1 0.00000 0.01719 0.00000 0.00000 0.00000
|
|
33 15D-1 -0.06142 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.02420 0.00000 -0.04728
|
|
35 15D-2 0.00000 0.00000 0.00000 0.06427 0.00000
|
|
36 16D 0 0.00000 0.00000 0.01050 0.00000 -0.00931
|
|
37 16D+1 0.00000 -0.01061 0.00000 0.00000 0.00000
|
|
38 16D-1 0.01579 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 -0.01156 0.00000 0.03596
|
|
40 16D-2 0.00000 0.00000 0.00000 -0.02662 0.00000
|
|
41 17D 0 0.00000 0.00000 -0.00432 0.00000 0.00575
|
|
42 17D+1 0.00000 0.00440 0.00000 0.00000 0.00000
|
|
43 17D-1 -0.00416 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00242 0.00000 -0.00789
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00863 0.00000
|
|
46 18F 0 0.00000 0.00000 -0.02936 0.00000 0.10315
|
|
47 18F+1 0.00000 -0.01094 0.00000 0.00000 0.00000
|
|
48 18F-1 0.05054 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 -0.04867 0.00000 0.12762
|
|
50 18F-2 0.00000 0.00000 0.00000 -0.09630 0.00000
|
|
51 18F+3 0.00000 0.03412 0.00000 0.00000 0.00000
|
|
52 18F-3 -0.00888 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 -0.01171 0.00000 0.06192
|
|
54 19F+1 0.00000 0.00118 0.00000 0.00000 0.00000
|
|
55 19F-1 0.03160 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 -0.03103 0.00000 0.01150
|
|
57 19F-2 0.00000 0.00000 0.00000 0.02022 0.00000
|
|
58 19F+3 0.00000 0.01252 0.00000 0.00000 0.00000
|
|
59 19F-3 -0.00421 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 -0.00010 0.00000 -0.01977
|
|
61 20F+1 0.00000 0.00111 0.00000 0.00000 0.00000
|
|
62 20F-1 -0.00817 0.00000 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00272 0.00000 0.00500
|
|
64 20F-2 0.00000 0.00000 0.00000 -0.00987 0.00000
|
|
65 20F+3 0.00000 -0.00216 0.00000 0.00000 0.00000
|
|
66 20F-3 -0.00275 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.01501 0.00000 -0.12373
|
|
68 21G+1 0.00000 0.01283 0.00000 0.00000 0.00000
|
|
69 21G-1 -0.02852 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.04944 0.00000 -0.03496
|
|
71 21G-2 0.00000 0.00000 0.00000 0.04637 0.00000
|
|
72 21G+3 0.00000 -0.04601 0.00000 0.00000 0.00000
|
|
73 21G-3 0.02496 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 -0.02834 0.00000 0.08288
|
|
75 21G-4 0.00000 0.00000 0.00000 -0.09465 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00286 0.00000 0.00705
|
|
77 22G+1 0.00000 -0.00768 0.00000 0.00000 0.00000
|
|
78 22G-1 0.01516 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 -0.00929 0.00000 0.00827
|
|
80 22G-2 0.00000 0.00000 0.00000 -0.01960 0.00000
|
|
81 22G+3 0.00000 0.01368 0.00000 0.00000 0.00000
|
|
82 22G-3 -0.00701 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00482 0.00000 0.00150
|
|
84 22G-4 0.00000 0.00000 0.00000 -0.00206 0.00000
|
|
85 23H 0 0.00000 0.00000 0.01275 0.00000 0.06810
|
|
86 23H+1 0.00000 -0.02373 0.00000 0.00000 0.00000
|
|
87 23H-1 -0.00510 0.00000 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 -0.02103 0.00000 0.00782
|
|
89 23H-2 0.00000 0.00000 0.00000 -0.08015 0.00000
|
|
90 23H+3 0.00000 0.00117 0.00000 0.00000 0.00000
|
|
91 23H-3 0.01297 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 -0.01299 0.00000 0.02021
|
|
93 23H-4 0.00000 0.00000 0.00000 -0.00318 0.00000
|
|
94 23H+5 0.00000 0.01704 0.00000 0.00000 0.00000
|
|
95 23H-5 -0.00926 0.00000 0.00000 0.00000 0.00000
|
|
96 2 O 1S 0.00032 0.00000 0.00034 0.00000 -0.00148
|
|
97 2S -0.00295 0.00000 -0.00025 0.00000 0.00523
|
|
98 3S -0.01767 0.00000 0.00052 0.00000 0.02482
|
|
99 4S 0.05573 0.00000 -0.02216 0.00000 -0.00870
|
|
100 5S -0.12714 0.00000 0.15556 0.00000 -0.31579
|
|
101 6S -0.01556 0.00000 -0.06410 0.00000 0.15001
|
|
102 7PX 0.00000 0.00077 0.00000 -0.00075 0.00000
|
|
103 7PY 0.02220 0.00000 -0.02985 0.00000 0.04710
|
|
104 7PZ -0.00735 0.00000 0.00729 0.00000 -0.00700
|
|
105 8PX 0.00000 -0.00008 0.00000 0.00073 0.00000
|
|
106 8PY -0.04607 0.00000 0.06451 0.00000 -0.11028
|
|
107 8PZ 0.01644 0.00000 -0.01524 0.00000 0.01311
|
|
108 9PX 0.00000 -0.00576 0.00000 0.00677 0.00000
|
|
109 9PY 0.05761 0.00000 -0.10394 0.00000 0.21967
|
|
110 9PZ -0.02626 0.00000 0.02562 0.00000 -0.02479
|
|
111 10PX 0.00000 0.06134 0.00000 -0.13108 0.00000
|
|
112 10PY 0.04021 0.00000 0.04196 0.00000 -0.16526
|
|
113 10PZ 0.03925 0.00000 -0.02316 0.00000 -0.01113
|
|
114 11PX 0.00000 0.00833 0.00000 -0.01971 0.00000
|
|
115 11PY 0.00094 0.00000 0.01346 0.00000 -0.04058
|
|
116 11PZ 0.00562 0.00000 -0.00559 0.00000 0.00471
|
|
117 12D 0 -0.00335 0.00000 0.00122 0.00000 0.00452
|
|
118 12D+1 0.00000 -0.00080 0.00000 0.00367 0.00000
|
|
119 12D-1 -0.00041 0.00000 0.00178 0.00000 -0.00662
|
|
120 12D+2 -0.00676 0.00000 0.00503 0.00000 0.00295
|
|
121 12D-2 0.00000 0.00496 0.00000 -0.00399 0.00000
|
|
122 13D 0 -0.00073 0.00000 0.00176 0.00000 -0.00644
|
|
123 13D+1 0.00000 0.00150 0.00000 -0.00248 0.00000
|
|
124 13D-1 -0.00208 0.00000 0.00028 0.00000 0.00287
|
|
125 13D+2 -0.00047 0.00000 0.00238 0.00000 -0.00835
|
|
126 13D-2 0.00000 -0.00129 0.00000 -0.00208 0.00000
|
|
127 14D 0 0.00768 0.00000 -0.01432 0.00000 0.03043
|
|
128 14D+1 0.00000 -0.00106 0.00000 0.00237 0.00000
|
|
129 14D-1 0.00836 0.00000 -0.00675 0.00000 0.00504
|
|
130 14D+2 0.01757 0.00000 -0.02100 0.00000 0.04241
|
|
131 14D-2 0.00000 -0.00237 0.00000 0.01295 0.00000
|
|
132 15D 0 0.01838 0.00000 0.00325 0.00000 -0.03527
|
|
133 15D+1 0.00000 0.01367 0.00000 -0.03831 0.00000
|
|
134 15D-1 -0.01886 0.00000 0.02287 0.00000 -0.02684
|
|
135 15D+2 0.01226 0.00000 0.01883 0.00000 -0.09127
|
|
136 15D-2 0.00000 -0.03400 0.00000 0.06140 0.00000
|
|
137 16F 0 0.01918 0.00000 -0.00689 0.00000 0.10293
|
|
138 16F+1 0.00000 -0.01530 0.00000 0.20191 0.00000
|
|
139 16F-1 0.00807 0.00000 0.02196 0.00000 0.01646
|
|
140 16F+2 -0.02041 0.00000 -0.00034 0.00000 -0.18925
|
|
141 16F-2 0.00000 0.01530 0.00000 0.02079 0.00000
|
|
142 16F+3 0.00000 0.01256 0.00000 -0.00646 0.00000
|
|
143 16F-3 -0.00998 0.00000 0.00198 0.00000 -0.19150
|
|
144 17F 0 -0.01132 0.00000 0.00358 0.00000 -0.06597
|
|
145 17F+1 0.00000 0.00976 0.00000 -0.12966 0.00000
|
|
146 17F-1 -0.00495 0.00000 -0.01186 0.00000 -0.01829
|
|
147 17F+2 0.01451 0.00000 -0.00014 0.00000 0.12270
|
|
148 17F-2 0.00000 -0.00848 0.00000 -0.01680 0.00000
|
|
149 17F+3 0.00000 -0.00587 0.00000 0.00480 0.00000
|
|
150 17F-3 0.00701 0.00000 -0.00034 0.00000 0.11854
|
|
151 18F 0 0.00250 0.00000 0.00106 0.00000 0.00379
|
|
152 18F+1 0.00000 -0.00518 0.00000 0.02405 0.00000
|
|
153 18F-1 -0.00599 0.00000 0.00804 0.00000 -0.00592
|
|
154 18F+2 -0.00331 0.00000 0.00348 0.00000 -0.02548
|
|
155 18F-2 0.00000 0.00022 0.00000 0.00576 0.00000
|
|
156 18F+3 0.00000 -0.00707 0.00000 0.02159 0.00000
|
|
157 18F-3 -0.00832 0.00000 0.00186 0.00000 -0.00968
|
|
158 19G 0 -0.25604 0.00000 -0.36864 0.00000 0.51202
|
|
159 19G+1 0.00000 0.51025 0.00000 0.67979 0.00000
|
|
160 19G-1 -0.20861 0.00000 -0.24900 0.00000 -0.03740
|
|
161 19G+2 0.46048 0.00000 0.51073 0.00000 -0.12583
|
|
162 19G-2 0.00000 0.42254 0.00000 -0.17591 0.00000
|
|
163 19G+3 0.00000 -0.40961 0.00000 0.17109 0.00000
|
|
164 19G-3 0.47153 0.00000 0.36953 0.00000 0.40080
|
|
165 19G+4 -0.33043 0.00000 -0.24132 0.00000 -0.40111
|
|
166 19G-4 0.00000 -0.21716 0.00000 0.33068 0.00000
|
|
167 20G 0 0.10276 0.00000 0.15003 0.00000 -0.23057
|
|
168 20G+1 0.00000 -0.20573 0.00000 -0.29348 0.00000
|
|
169 20G-1 0.08255 0.00000 0.09975 0.00000 0.01635
|
|
170 20G+2 -0.18381 0.00000 -0.20433 0.00000 0.05204
|
|
171 20G-2 0.00000 -0.16834 0.00000 0.07289 0.00000
|
|
172 20G+3 0.00000 0.16723 0.00000 -0.07565 0.00000
|
|
173 20G-3 -0.18879 0.00000 -0.15000 0.00000 -0.17576
|
|
174 20G+4 0.13453 0.00000 0.09772 0.00000 0.17840
|
|
175 20G-4 0.00000 0.08729 0.00000 -0.14804 0.00000
|
|
176 21H 0 0.00302 0.00000 0.00523 0.00000 -0.01195
|
|
177 21H+1 0.00000 -0.00566 0.00000 -0.01443 0.00000
|
|
178 21H-1 -0.00141 0.00000 -0.00107 0.00000 0.02219
|
|
179 21H+2 -0.00139 0.00000 -0.00299 0.00000 -0.00235
|
|
180 21H-2 0.00000 0.00010 0.00000 0.02027 0.00000
|
|
181 21H+3 0.00000 0.00035 0.00000 -0.00660 0.00000
|
|
182 21H-3 -0.00048 0.00000 0.00083 0.00000 -0.00772
|
|
183 21H+4 0.00017 0.00000 -0.00593 0.00000 -0.00779
|
|
184 21H-4 0.00000 -0.00716 0.00000 0.00240 0.00000
|
|
185 21H+5 0.00000 0.00119 0.00000 -0.01574 0.00000
|
|
186 21H-5 -0.00766 0.00000 -0.00218 0.00000 -0.01589
|
|
187 3 O 1S -0.00032 0.00000 0.00034 0.00000 -0.00148
|
|
188 2S 0.00295 0.00000 -0.00025 0.00000 0.00523
|
|
189 3S 0.01767 0.00000 0.00052 0.00000 0.02482
|
|
190 4S -0.05573 0.00000 -0.02216 0.00000 -0.00870
|
|
191 5S 0.12714 0.00000 0.15556 0.00000 -0.31579
|
|
192 6S 0.01556 0.00000 -0.06410 0.00000 0.15001
|
|
193 7PX 0.00000 0.00077 0.00000 0.00075 0.00000
|
|
194 7PY 0.02220 0.00000 0.02985 0.00000 -0.04710
|
|
195 7PZ 0.00735 0.00000 0.00729 0.00000 -0.00700
|
|
196 8PX 0.00000 -0.00008 0.00000 -0.00073 0.00000
|
|
197 8PY -0.04607 0.00000 -0.06451 0.00000 0.11028
|
|
198 8PZ -0.01644 0.00000 -0.01524 0.00000 0.01311
|
|
199 9PX 0.00000 -0.00576 0.00000 -0.00677 0.00000
|
|
200 9PY 0.05761 0.00000 0.10394 0.00000 -0.21967
|
|
201 9PZ 0.02626 0.00000 0.02562 0.00000 -0.02479
|
|
202 10PX 0.00000 0.06134 0.00000 0.13108 0.00000
|
|
203 10PY 0.04021 0.00000 -0.04196 0.00000 0.16526
|
|
204 10PZ -0.03925 0.00000 -0.02316 0.00000 -0.01113
|
|
205 11PX 0.00000 0.00833 0.00000 0.01971 0.00000
|
|
206 11PY 0.00094 0.00000 -0.01346 0.00000 0.04058
|
|
207 11PZ -0.00562 0.00000 -0.00559 0.00000 0.00471
|
|
208 12D 0 0.00335 0.00000 0.00122 0.00000 0.00452
|
|
209 12D+1 0.00000 -0.00080 0.00000 -0.00367 0.00000
|
|
210 12D-1 -0.00041 0.00000 -0.00178 0.00000 0.00662
|
|
211 12D+2 0.00676 0.00000 0.00503 0.00000 0.00295
|
|
212 12D-2 0.00000 -0.00496 0.00000 -0.00399 0.00000
|
|
213 13D 0 0.00073 0.00000 0.00176 0.00000 -0.00644
|
|
214 13D+1 0.00000 0.00150 0.00000 0.00248 0.00000
|
|
215 13D-1 -0.00208 0.00000 -0.00028 0.00000 -0.00287
|
|
216 13D+2 0.00047 0.00000 0.00238 0.00000 -0.00835
|
|
217 13D-2 0.00000 0.00129 0.00000 -0.00208 0.00000
|
|
218 14D 0 -0.00768 0.00000 -0.01432 0.00000 0.03043
|
|
219 14D+1 0.00000 -0.00106 0.00000 -0.00237 0.00000
|
|
220 14D-1 0.00836 0.00000 0.00675 0.00000 -0.00504
|
|
221 14D+2 -0.01757 0.00000 -0.02100 0.00000 0.04241
|
|
222 14D-2 0.00000 0.00237 0.00000 0.01295 0.00000
|
|
223 15D 0 -0.01838 0.00000 0.00325 0.00000 -0.03527
|
|
224 15D+1 0.00000 0.01367 0.00000 0.03831 0.00000
|
|
225 15D-1 -0.01886 0.00000 -0.02287 0.00000 0.02684
|
|
226 15D+2 -0.01226 0.00000 0.01883 0.00000 -0.09127
|
|
227 15D-2 0.00000 0.03400 0.00000 0.06140 0.00000
|
|
228 16F 0 -0.01918 0.00000 -0.00689 0.00000 0.10293
|
|
229 16F+1 0.00000 -0.01530 0.00000 -0.20191 0.00000
|
|
230 16F-1 0.00807 0.00000 -0.02196 0.00000 -0.01646
|
|
231 16F+2 0.02041 0.00000 -0.00034 0.00000 -0.18925
|
|
232 16F-2 0.00000 -0.01530 0.00000 0.02079 0.00000
|
|
233 16F+3 0.00000 0.01256 0.00000 0.00646 0.00000
|
|
234 16F-3 -0.00998 0.00000 -0.00198 0.00000 0.19150
|
|
235 17F 0 0.01132 0.00000 0.00358 0.00000 -0.06597
|
|
236 17F+1 0.00000 0.00976 0.00000 0.12966 0.00000
|
|
237 17F-1 -0.00495 0.00000 0.01186 0.00000 0.01829
|
|
238 17F+2 -0.01451 0.00000 -0.00014 0.00000 0.12270
|
|
239 17F-2 0.00000 0.00848 0.00000 -0.01680 0.00000
|
|
240 17F+3 0.00000 -0.00587 0.00000 -0.00480 0.00000
|
|
241 17F-3 0.00701 0.00000 0.00034 0.00000 -0.11854
|
|
242 18F 0 -0.00250 0.00000 0.00106 0.00000 0.00379
|
|
243 18F+1 0.00000 -0.00518 0.00000 -0.02405 0.00000
|
|
244 18F-1 -0.00599 0.00000 -0.00804 0.00000 0.00592
|
|
245 18F+2 0.00331 0.00000 0.00348 0.00000 -0.02548
|
|
246 18F-2 0.00000 -0.00022 0.00000 0.00576 0.00000
|
|
247 18F+3 0.00000 -0.00707 0.00000 -0.02159 0.00000
|
|
248 18F-3 -0.00832 0.00000 -0.00186 0.00000 0.00968
|
|
249 19G 0 0.25604 0.00000 -0.36864 0.00000 0.51202
|
|
250 19G+1 0.00000 0.51025 0.00000 -0.67979 0.00000
|
|
251 19G-1 -0.20861 0.00000 0.24900 0.00000 0.03740
|
|
252 19G+2 -0.46048 0.00000 0.51073 0.00000 -0.12583
|
|
253 19G-2 0.00000 -0.42254 0.00000 -0.17591 0.00000
|
|
254 19G+3 0.00000 -0.40961 0.00000 -0.17109 0.00000
|
|
255 19G-3 0.47153 0.00000 -0.36953 0.00000 -0.40080
|
|
256 19G+4 0.33043 0.00000 -0.24132 0.00000 -0.40111
|
|
257 19G-4 0.00000 0.21716 0.00000 0.33068 0.00000
|
|
258 20G 0 -0.10276 0.00000 0.15003 0.00000 -0.23057
|
|
259 20G+1 0.00000 -0.20573 0.00000 0.29348 0.00000
|
|
260 20G-1 0.08255 0.00000 -0.09975 0.00000 -0.01635
|
|
261 20G+2 0.18381 0.00000 -0.20433 0.00000 0.05204
|
|
262 20G-2 0.00000 0.16834 0.00000 0.07289 0.00000
|
|
263 20G+3 0.00000 0.16723 0.00000 0.07565 0.00000
|
|
264 20G-3 -0.18879 0.00000 0.15000 0.00000 0.17576
|
|
265 20G+4 -0.13453 0.00000 0.09772 0.00000 0.17840
|
|
266 20G-4 0.00000 -0.08729 0.00000 -0.14804 0.00000
|
|
267 21H 0 -0.00302 0.00000 0.00523 0.00000 -0.01195
|
|
268 21H+1 0.00000 -0.00566 0.00000 0.01443 0.00000
|
|
269 21H-1 -0.00141 0.00000 0.00107 0.00000 -0.02219
|
|
270 21H+2 0.00139 0.00000 -0.00299 0.00000 -0.00235
|
|
271 21H-2 0.00000 -0.00010 0.00000 0.02027 0.00000
|
|
272 21H+3 0.00000 0.00035 0.00000 0.00660 0.00000
|
|
273 21H-3 -0.00048 0.00000 -0.00083 0.00000 0.00772
|
|
274 21H+4 -0.00017 0.00000 -0.00593 0.00000 -0.00779
|
|
275 21H-4 0.00000 0.00716 0.00000 0.00240 0.00000
|
|
276 21H+5 0.00000 0.00119 0.00000 0.01574 0.00000
|
|
277 21H-5 -0.00766 0.00000 0.00218 0.00000 0.01589
|
|
236 237 238 239 240
|
|
(B2)--V (B1)--V (A1)--V (A2)--V (B2)--V
|
|
Eigenvalues -- 18.61672 18.62401 18.88821 18.93693 18.97985
|
|
1 1 S 1S 0.00000 0.00000 -0.00031 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.00420 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.01177 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.08911 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -0.22273 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 -0.01177 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.06793 0.00000 0.00000
|
|
8 8PX 0.00000 -0.00408 0.00000 0.00000 0.00000
|
|
9 8PY -0.00925 0.00000 0.00000 0.00000 -0.06914
|
|
10 8PZ 0.00000 0.00000 -0.01942 0.00000 0.00000
|
|
11 9PX 0.00000 -0.00458 0.00000 0.00000 0.00000
|
|
12 9PY -0.00858 0.00000 0.00000 0.00000 -0.07241
|
|
13 9PZ 0.00000 0.00000 -0.01936 0.00000 0.00000
|
|
14 10PX 0.00000 -0.00294 0.00000 0.00000 0.00000
|
|
15 10PY -0.00169 0.00000 0.00000 0.00000 -0.11827
|
|
16 10PZ 0.00000 0.00000 0.01454 0.00000 0.00000
|
|
17 11PX 0.00000 0.02043 0.00000 0.00000 0.00000
|
|
18 11PY 0.14784 0.00000 0.00000 0.00000 0.70634
|
|
19 11PZ 0.00000 0.00000 0.01339 0.00000 0.00000
|
|
20 12PX 0.00000 -0.11550 0.00000 0.00000 0.00000
|
|
21 12PY -0.23759 0.00000 0.00000 0.00000 0.68725
|
|
22 12PZ 0.00000 0.00000 -0.05939 0.00000 0.00000
|
|
23 13PX 0.00000 -0.00291 0.00000 0.00000 0.00000
|
|
24 13PY -0.00610 0.00000 0.00000 0.00000 0.07140
|
|
25 13PZ 0.00000 0.00000 0.00938 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 -0.09531 0.00000 0.00000
|
|
27 14D+1 0.00000 0.05844 0.00000 0.00000 0.00000
|
|
28 14D-1 0.12087 0.00000 0.00000 0.00000 -0.39988
|
|
29 14D+2 0.00000 0.00000 -0.12636 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00334 0.00000
|
|
31 15D 0 0.00000 0.00000 0.20188 0.00000 0.00000
|
|
32 15D+1 0.00000 -0.00043 0.00000 0.00000 0.00000
|
|
33 15D-1 0.05165 0.00000 0.00000 0.00000 -0.38769
|
|
34 15D+2 0.00000 0.00000 -0.06386 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.02571 0.00000
|
|
36 16D 0 0.00000 0.00000 -0.06825 0.00000 0.00000
|
|
37 16D+1 0.00000 -0.00729 0.00000 0.00000 0.00000
|
|
38 16D-1 -0.04977 0.00000 0.00000 0.00000 -0.04740
|
|
39 16D+2 0.00000 0.00000 0.05263 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 -0.04030 0.00000
|
|
41 17D 0 0.00000 0.00000 0.01469 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00537 0.00000 0.00000 0.00000
|
|
43 17D-1 0.01671 0.00000 0.00000 0.00000 0.02466
|
|
44 17D+2 0.00000 0.00000 -0.01162 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.01652 0.00000
|
|
46 18F 0 0.00000 0.00000 0.12920 0.00000 0.00000
|
|
47 18F+1 0.00000 -0.02087 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00163 0.00000 0.00000 0.00000 0.17135
|
|
49 18F+2 0.00000 0.00000 0.08917 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 -0.03124 0.00000
|
|
51 18F+3 0.00000 0.06033 0.00000 0.00000 0.00000
|
|
52 18F-3 0.07701 0.00000 0.00000 0.00000 -0.04395
|
|
53 19F 0 0.00000 0.00000 -0.22059 0.00000 0.00000
|
|
54 19F+1 0.00000 0.07680 0.00000 0.00000 0.00000
|
|
55 19F-1 -0.02481 0.00000 0.00000 0.00000 0.05057
|
|
56 19F+2 0.00000 0.00000 0.02357 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.17952 0.00000
|
|
58 19F+3 0.00000 -0.00731 0.00000 0.00000 0.00000
|
|
59 19F-3 -0.01614 0.00000 0.00000 0.00000 -0.05081
|
|
60 20F 0 0.00000 0.00000 0.02258 0.00000 0.00000
|
|
61 20F+1 0.00000 -0.02225 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00085 0.00000 0.00000 0.00000 0.01348
|
|
63 20F+2 0.00000 0.00000 -0.01202 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 -0.00261 0.00000
|
|
65 20F+3 0.00000 0.00519 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00614 0.00000 0.00000 0.00000 -0.04746
|
|
67 21G 0 0.00000 0.00000 -0.00385 0.00000 0.00000
|
|
68 21G+1 0.00000 -0.08386 0.00000 0.00000 0.00000
|
|
69 21G-1 -0.01491 0.00000 0.00000 0.00000 -0.01241
|
|
70 21G+2 0.00000 0.00000 -0.03942 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 -0.14160 0.00000
|
|
72 21G+3 0.00000 -0.07430 0.00000 0.00000 0.00000
|
|
73 21G-3 -0.11142 0.00000 0.00000 0.00000 0.00622
|
|
74 21G+4 0.00000 0.00000 0.09905 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 -0.05084 0.00000
|
|
76 22G 0 0.00000 0.00000 0.04907 0.00000 0.00000
|
|
77 22G+1 0.00000 -0.00648 0.00000 0.00000 0.00000
|
|
78 22G-1 0.01439 0.00000 0.00000 0.00000 0.04305
|
|
79 22G+2 0.00000 0.00000 -0.00814 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 -0.13389 0.00000
|
|
81 22G+3 0.00000 0.01917 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00752 0.00000 0.00000 0.00000 0.05286
|
|
83 22G+4 0.00000 0.00000 0.09008 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 -0.05535 0.00000
|
|
85 23H 0 0.00000 0.00000 0.06518 0.00000 0.00000
|
|
86 23H+1 0.00000 0.05017 0.00000 0.00000 0.00000
|
|
87 23H-1 -0.06170 0.00000 0.00000 0.00000 -0.04872
|
|
88 23H+2 0.00000 0.00000 0.08946 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.16138 0.00000
|
|
90 23H+3 0.00000 -0.00270 0.00000 0.00000 0.00000
|
|
91 23H-3 0.07969 0.00000 0.00000 0.00000 -0.01338
|
|
92 23H+4 0.00000 0.00000 -0.10482 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 -0.00360 0.00000
|
|
94 23H+5 0.00000 0.05122 0.00000 0.00000 0.00000
|
|
95 23H-5 0.06039 0.00000 0.00000 0.00000 0.02417
|
|
96 2 O 1S 0.00116 0.00000 -0.00030 0.00000 0.00319
|
|
97 2S -0.00477 0.00000 0.00530 0.00000 -0.01867
|
|
98 3S -0.02434 0.00000 0.02948 0.00000 -0.11266
|
|
99 4S 0.03157 0.00000 -0.05211 0.00000 0.34727
|
|
100 5S 0.15794 0.00000 -0.14715 0.00000 -0.58627
|
|
101 6S -0.02575 0.00000 0.07746 0.00000 -0.65663
|
|
102 7PX 0.00000 0.00326 0.00000 0.01965 0.00000
|
|
103 7PY -0.01799 0.00000 -0.00189 0.00000 0.03319
|
|
104 7PZ 0.00672 0.00000 0.01861 0.00000 -0.02173
|
|
105 8PX 0.00000 -0.00576 0.00000 -0.03865 0.00000
|
|
106 8PY 0.04504 0.00000 -0.00886 0.00000 -0.07967
|
|
107 8PZ -0.01225 0.00000 -0.03820 0.00000 0.05340
|
|
108 9PX 0.00000 0.00593 0.00000 0.03839 0.00000
|
|
109 9PY -0.10453 0.00000 0.08434 0.00000 0.07925
|
|
110 9PZ 0.02878 0.00000 0.02801 0.00000 -0.07335
|
|
111 10PX 0.00000 0.07405 0.00000 0.01025 0.00000
|
|
112 10PY 0.06930 0.00000 -0.09007 0.00000 0.59955
|
|
113 10PZ -0.02501 0.00000 0.01298 0.00000 -0.15710
|
|
114 11PX 0.00000 0.01325 0.00000 0.00156 0.00000
|
|
115 11PY 0.00997 0.00000 -0.03112 0.00000 0.07507
|
|
116 11PZ -0.00561 0.00000 0.00300 0.00000 -0.03514
|
|
117 12D 0 -0.00502 0.00000 0.02941 0.00000 -0.00717
|
|
118 12D+1 0.00000 -0.00573 0.00000 0.03123 0.00000
|
|
119 12D-1 0.00386 0.00000 0.03450 0.00000 -0.01552
|
|
120 12D+2 -0.00253 0.00000 -0.02147 0.00000 -0.02576
|
|
121 12D-2 0.00000 0.00028 0.00000 0.04580 0.00000
|
|
122 13D 0 0.00724 0.00000 -0.01357 0.00000 -0.00118
|
|
123 13D+1 0.00000 0.00455 0.00000 -0.00866 0.00000
|
|
124 13D-1 -0.00322 0.00000 -0.00805 0.00000 -0.01004
|
|
125 13D+2 0.00470 0.00000 0.00309 0.00000 -0.00371
|
|
126 13D-2 0.00000 0.00127 0.00000 -0.01332 0.00000
|
|
127 14D 0 -0.02143 0.00000 0.00735 0.00000 0.02097
|
|
128 14D+1 0.00000 -0.00175 0.00000 -0.03168 0.00000
|
|
129 14D-1 0.00050 0.00000 -0.03099 0.00000 0.08132
|
|
130 14D+2 -0.02164 0.00000 0.05615 0.00000 0.08027
|
|
131 14D-2 0.00000 -0.00632 0.00000 -0.04194 0.00000
|
|
132 15D 0 0.01957 0.00000 -0.03405 0.00000 0.08998
|
|
133 15D+1 0.00000 0.02915 0.00000 -0.05187 0.00000
|
|
134 15D-1 0.05042 0.00000 -0.05774 0.00000 0.14206
|
|
135 15D+2 0.03184 0.00000 -0.01892 0.00000 0.18371
|
|
136 15D-2 0.00000 -0.02790 0.00000 -0.05890 0.00000
|
|
137 16F 0 0.04941 0.00000 0.46428 0.00000 -0.43577
|
|
138 16F+1 0.00000 0.06373 0.00000 0.48175 0.00000
|
|
139 16F-1 0.14086 0.00000 -0.10493 0.00000 -0.32564
|
|
140 16F+2 -0.11096 0.00000 0.03878 0.00000 0.59119
|
|
141 16F-2 0.00000 0.23003 0.00000 -0.16512 0.00000
|
|
142 16F+3 0.00000 -0.21096 0.00000 0.33879 0.00000
|
|
143 16F-3 -0.06597 0.00000 0.33931 0.00000 0.37452
|
|
144 17F 0 -0.03428 0.00000 -0.31409 0.00000 0.31350
|
|
145 17F+1 0.00000 -0.04259 0.00000 -0.33532 0.00000
|
|
146 17F-1 -0.08582 0.00000 0.06573 0.00000 0.23356
|
|
147 17F+2 0.07257 0.00000 -0.02183 0.00000 -0.42088
|
|
148 17F-2 0.00000 -0.14728 0.00000 0.11408 0.00000
|
|
149 17F+3 0.00000 0.13784 0.00000 -0.23133 0.00000
|
|
150 17F-3 0.04630 0.00000 -0.24047 0.00000 -0.26991
|
|
151 18F 0 0.00857 0.00000 0.02080 0.00000 -0.05377
|
|
152 18F+1 0.00000 -0.00231 0.00000 0.03352 0.00000
|
|
153 18F-1 0.02972 0.00000 -0.03206 0.00000 -0.08852
|
|
154 18F+2 0.01146 0.00000 -0.00875 0.00000 0.25569
|
|
155 18F-2 0.00000 0.02284 0.00000 0.01774 0.00000
|
|
156 18F+3 0.00000 -0.02551 0.00000 -0.02436 0.00000
|
|
157 18F-3 0.00029 0.00000 -0.00036 0.00000 0.03120
|
|
158 19G 0 0.57145 0.00000 0.23471 0.00000 0.02395
|
|
159 19G+1 0.00000 0.50225 0.00000 0.00503 0.00000
|
|
160 19G-1 0.09425 0.00000 -0.44436 0.00000 0.14410
|
|
161 19G+2 -0.24276 0.00000 0.05840 0.00000 -0.10160
|
|
162 19G-2 0.00000 -0.05526 0.00000 -0.45881 0.00000
|
|
163 19G+3 0.00000 0.31062 0.00000 -0.08228 0.00000
|
|
164 19G-3 0.32232 0.00000 0.11684 0.00000 0.22316
|
|
165 19G+4 -0.37135 0.00000 0.38857 0.00000 0.00721
|
|
166 19G-4 0.00000 0.48684 0.00000 -0.42534 0.00000
|
|
167 20G 0 -0.24893 0.00000 -0.13042 0.00000 -0.00140
|
|
168 20G+1 0.00000 -0.22448 0.00000 -0.00854 0.00000
|
|
169 20G-1 -0.03928 0.00000 0.23620 0.00000 -0.08901
|
|
170 20G+2 0.11597 0.00000 -0.03415 0.00000 0.06088
|
|
171 20G-2 0.00000 0.02824 0.00000 0.26383 0.00000
|
|
172 20G+3 0.00000 -0.13440 0.00000 0.04981 0.00000
|
|
173 20G-3 -0.14818 0.00000 -0.07081 0.00000 -0.13252
|
|
174 20G+4 0.16963 0.00000 -0.22090 0.00000 -0.01567
|
|
175 20G-4 0.00000 -0.21973 0.00000 0.24272 0.00000
|
|
176 21H 0 -0.01860 0.00000 0.01547 0.00000 -0.01041
|
|
177 21H+1 0.00000 -0.00981 0.00000 0.02386 0.00000
|
|
178 21H-1 0.01205 0.00000 0.04059 0.00000 -0.01702
|
|
179 21H+2 0.00203 0.00000 0.01951 0.00000 -0.01017
|
|
180 21H-2 0.00000 0.02344 0.00000 0.02003 0.00000
|
|
181 21H+3 0.00000 0.00004 0.00000 0.05890 0.00000
|
|
182 21H-3 -0.02846 0.00000 -0.00046 0.00000 -0.02005
|
|
183 21H+4 -0.01070 0.00000 -0.03049 0.00000 -0.02014
|
|
184 21H-4 0.00000 0.00211 0.00000 0.00418 0.00000
|
|
185 21H+5 0.00000 -0.02143 0.00000 0.05096 0.00000
|
|
186 21H-5 -0.02018 0.00000 0.04023 0.00000 0.00251
|
|
187 3 O 1S -0.00116 0.00000 -0.00030 0.00000 -0.00319
|
|
188 2S 0.00477 0.00000 0.00530 0.00000 0.01867
|
|
189 3S 0.02434 0.00000 0.02948 0.00000 0.11266
|
|
190 4S -0.03157 0.00000 -0.05211 0.00000 -0.34727
|
|
191 5S -0.15794 0.00000 -0.14715 0.00000 0.58627
|
|
192 6S 0.02575 0.00000 0.07746 0.00000 0.65663
|
|
193 7PX 0.00000 0.00326 0.00000 -0.01965 0.00000
|
|
194 7PY -0.01799 0.00000 0.00189 0.00000 0.03319
|
|
195 7PZ -0.00672 0.00000 0.01861 0.00000 0.02173
|
|
196 8PX 0.00000 -0.00576 0.00000 0.03865 0.00000
|
|
197 8PY 0.04504 0.00000 0.00886 0.00000 -0.07967
|
|
198 8PZ 0.01225 0.00000 -0.03820 0.00000 -0.05340
|
|
199 9PX 0.00000 0.00593 0.00000 -0.03839 0.00000
|
|
200 9PY -0.10453 0.00000 -0.08434 0.00000 0.07925
|
|
201 9PZ -0.02878 0.00000 0.02801 0.00000 0.07335
|
|
202 10PX 0.00000 0.07405 0.00000 -0.01025 0.00000
|
|
203 10PY 0.06930 0.00000 0.09007 0.00000 0.59955
|
|
204 10PZ 0.02501 0.00000 0.01298 0.00000 0.15710
|
|
205 11PX 0.00000 0.01325 0.00000 -0.00156 0.00000
|
|
206 11PY 0.00997 0.00000 0.03112 0.00000 0.07507
|
|
207 11PZ 0.00561 0.00000 0.00300 0.00000 0.03514
|
|
208 12D 0 0.00502 0.00000 0.02941 0.00000 0.00717
|
|
209 12D+1 0.00000 -0.00573 0.00000 -0.03123 0.00000
|
|
210 12D-1 0.00386 0.00000 -0.03450 0.00000 -0.01552
|
|
211 12D+2 0.00253 0.00000 -0.02147 0.00000 0.02576
|
|
212 12D-2 0.00000 -0.00028 0.00000 0.04580 0.00000
|
|
213 13D 0 -0.00724 0.00000 -0.01357 0.00000 0.00118
|
|
214 13D+1 0.00000 0.00455 0.00000 0.00866 0.00000
|
|
215 13D-1 -0.00322 0.00000 0.00805 0.00000 -0.01004
|
|
216 13D+2 -0.00470 0.00000 0.00309 0.00000 0.00371
|
|
217 13D-2 0.00000 -0.00127 0.00000 -0.01332 0.00000
|
|
218 14D 0 0.02143 0.00000 0.00735 0.00000 -0.02097
|
|
219 14D+1 0.00000 -0.00175 0.00000 0.03168 0.00000
|
|
220 14D-1 0.00050 0.00000 0.03099 0.00000 0.08132
|
|
221 14D+2 0.02164 0.00000 0.05615 0.00000 -0.08027
|
|
222 14D-2 0.00000 0.00632 0.00000 -0.04194 0.00000
|
|
223 15D 0 -0.01957 0.00000 -0.03405 0.00000 -0.08998
|
|
224 15D+1 0.00000 0.02915 0.00000 0.05187 0.00000
|
|
225 15D-1 0.05042 0.00000 0.05774 0.00000 0.14206
|
|
226 15D+2 -0.03184 0.00000 -0.01892 0.00000 -0.18371
|
|
227 15D-2 0.00000 0.02790 0.00000 -0.05890 0.00000
|
|
228 16F 0 -0.04941 0.00000 0.46428 0.00000 0.43577
|
|
229 16F+1 0.00000 0.06373 0.00000 -0.48175 0.00000
|
|
230 16F-1 0.14086 0.00000 0.10493 0.00000 -0.32564
|
|
231 16F+2 0.11096 0.00000 0.03878 0.00000 -0.59119
|
|
232 16F-2 0.00000 -0.23003 0.00000 -0.16512 0.00000
|
|
233 16F+3 0.00000 -0.21096 0.00000 -0.33879 0.00000
|
|
234 16F-3 -0.06597 0.00000 -0.33931 0.00000 0.37452
|
|
235 17F 0 0.03428 0.00000 -0.31409 0.00000 -0.31350
|
|
236 17F+1 0.00000 -0.04259 0.00000 0.33532 0.00000
|
|
237 17F-1 -0.08582 0.00000 -0.06573 0.00000 0.23356
|
|
238 17F+2 -0.07257 0.00000 -0.02183 0.00000 0.42088
|
|
239 17F-2 0.00000 0.14728 0.00000 0.11408 0.00000
|
|
240 17F+3 0.00000 0.13784 0.00000 0.23133 0.00000
|
|
241 17F-3 0.04630 0.00000 0.24047 0.00000 -0.26991
|
|
242 18F 0 -0.00857 0.00000 0.02080 0.00000 0.05377
|
|
243 18F+1 0.00000 -0.00231 0.00000 -0.03352 0.00000
|
|
244 18F-1 0.02972 0.00000 0.03206 0.00000 -0.08852
|
|
245 18F+2 -0.01146 0.00000 -0.00875 0.00000 -0.25569
|
|
246 18F-2 0.00000 -0.02284 0.00000 0.01774 0.00000
|
|
247 18F+3 0.00000 -0.02551 0.00000 0.02436 0.00000
|
|
248 18F-3 0.00029 0.00000 0.00036 0.00000 0.03120
|
|
249 19G 0 -0.57145 0.00000 0.23471 0.00000 -0.02395
|
|
250 19G+1 0.00000 0.50225 0.00000 -0.00503 0.00000
|
|
251 19G-1 0.09425 0.00000 0.44436 0.00000 0.14410
|
|
252 19G+2 0.24276 0.00000 0.05840 0.00000 0.10160
|
|
253 19G-2 0.00000 0.05526 0.00000 -0.45881 0.00000
|
|
254 19G+3 0.00000 0.31062 0.00000 0.08228 0.00000
|
|
255 19G-3 0.32232 0.00000 -0.11684 0.00000 0.22316
|
|
256 19G+4 0.37135 0.00000 0.38857 0.00000 -0.00721
|
|
257 19G-4 0.00000 -0.48684 0.00000 -0.42534 0.00000
|
|
258 20G 0 0.24893 0.00000 -0.13042 0.00000 0.00140
|
|
259 20G+1 0.00000 -0.22448 0.00000 0.00854 0.00000
|
|
260 20G-1 -0.03928 0.00000 -0.23620 0.00000 -0.08901
|
|
261 20G+2 -0.11597 0.00000 -0.03415 0.00000 -0.06088
|
|
262 20G-2 0.00000 -0.02824 0.00000 0.26383 0.00000
|
|
263 20G+3 0.00000 -0.13440 0.00000 -0.04981 0.00000
|
|
264 20G-3 -0.14818 0.00000 0.07081 0.00000 -0.13252
|
|
265 20G+4 -0.16963 0.00000 -0.22090 0.00000 0.01567
|
|
266 20G-4 0.00000 0.21973 0.00000 0.24272 0.00000
|
|
267 21H 0 0.01860 0.00000 0.01547 0.00000 0.01041
|
|
268 21H+1 0.00000 -0.00981 0.00000 -0.02386 0.00000
|
|
269 21H-1 0.01205 0.00000 -0.04059 0.00000 -0.01702
|
|
270 21H+2 -0.00203 0.00000 0.01951 0.00000 0.01017
|
|
271 21H-2 0.00000 -0.02344 0.00000 0.02003 0.00000
|
|
272 21H+3 0.00000 0.00004 0.00000 -0.05890 0.00000
|
|
273 21H-3 -0.02846 0.00000 0.00046 0.00000 -0.02005
|
|
274 21H+4 0.01070 0.00000 -0.03049 0.00000 0.02014
|
|
275 21H-4 0.00000 -0.00211 0.00000 0.00418 0.00000
|
|
276 21H+5 0.00000 -0.02143 0.00000 -0.05096 0.00000
|
|
277 21H-5 -0.02018 0.00000 -0.04023 0.00000 0.00251
|
|
241 242 243 244 245
|
|
(A2)--V (B1)--V (A1)--V (B1)--V (B2)--V
|
|
Eigenvalues -- 18.98442 19.00609 19.01976 19.03301 19.05311
|
|
1 1 S 1S 0.00000 0.00000 0.00243 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.01311 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.02682 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.12898 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -0.25838 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 -0.32997 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 -0.12427 0.00000 0.00000
|
|
8 8PX 0.00000 -0.00053 0.00000 0.00771 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 -0.10865
|
|
10 8PZ 0.00000 0.00000 -0.02232 0.00000 0.00000
|
|
11 9PX 0.00000 -0.00242 0.00000 0.00977 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 -0.12005
|
|
13 9PZ 0.00000 0.00000 -0.02246 0.00000 0.00000
|
|
14 10PX 0.00000 -0.03029 0.00000 0.01714 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 -0.35895
|
|
16 10PZ 0.00000 0.00000 -0.02201 0.00000 0.00000
|
|
17 11PX 0.00000 0.09284 0.00000 -0.04180 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 1.93462
|
|
19 11PZ 0.00000 0.00000 0.18327 0.00000 0.00000
|
|
20 12PX 0.00000 -0.09898 0.00000 0.06005 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.68816
|
|
22 12PZ 0.00000 0.00000 0.24905 0.00000 0.00000
|
|
23 13PX 0.00000 -0.00594 0.00000 -0.00291 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 -0.00591
|
|
25 13PZ 0.00000 0.00000 0.02499 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 -0.13374 0.00000 0.00000
|
|
27 14D+1 0.00000 0.04649 0.00000 -0.01831 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 -0.11246
|
|
29 14D+2 0.00000 0.00000 -0.03252 0.00000 0.00000
|
|
30 14D-2 0.09857 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 -0.05323 0.00000 0.00000
|
|
32 15D+1 0.00000 0.04019 0.00000 -0.19567 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 -0.67251
|
|
34 15D+2 0.00000 0.00000 0.00389 0.00000 0.00000
|
|
35 15D-2 -0.02172 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.03712 0.00000 0.00000
|
|
37 16D+1 0.00000 -0.03826 0.00000 0.09431 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 -0.22770
|
|
39 16D+2 0.00000 0.00000 0.08071 0.00000 0.00000
|
|
40 16D-2 0.00314 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 -0.01356 0.00000 0.00000
|
|
42 17D+1 0.00000 0.01352 0.00000 -0.02710 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.10722
|
|
44 17D+2 0.00000 0.00000 -0.02815 0.00000 0.00000
|
|
45 17D-2 -0.00081 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.06669 0.00000 0.00000
|
|
47 18F+1 0.00000 -0.02146 0.00000 -0.06842 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 -0.00115
|
|
49 18F+2 0.00000 0.00000 -0.05887 0.00000 0.00000
|
|
50 18F-2 -0.09532 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.10589 0.00000 -0.05895 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.07091
|
|
53 19F 0 0.00000 0.00000 -0.00337 0.00000 0.00000
|
|
54 19F+1 0.00000 -0.09654 0.00000 0.24030 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00786
|
|
56 19F+2 0.00000 0.00000 -0.00837 0.00000 0.00000
|
|
57 19F-2 0.03265 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 -0.13481 0.00000 0.21642 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 -0.44579
|
|
60 20F 0 0.00000 0.00000 -0.02150 0.00000 0.00000
|
|
61 20F+1 0.00000 0.01575 0.00000 -0.03370 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.07143
|
|
63 20F+2 0.00000 0.00000 -0.03597 0.00000 0.00000
|
|
64 20F-2 -0.00630 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00448 0.00000 -0.01749 0.00000
|
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66 20F-3 0.00000 0.00000 0.00000 0.00000 -0.04803
|
|
67 21G 0 0.00000 0.00000 -0.06218 0.00000 0.00000
|
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68 21G+1 0.00000 0.07427 0.00000 0.04245 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 -0.05667
|
|
70 21G+2 0.00000 0.00000 0.06782 0.00000 0.00000
|
|
71 21G-2 0.00214 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 -0.00563 0.00000 0.10067 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.08466
|
|
74 21G+4 0.00000 0.00000 0.08828 0.00000 0.00000
|
|
75 21G-4 0.04233 0.00000 0.00000 0.00000 0.00000
|
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76 22G 0 0.00000 0.00000 0.02985 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00503 0.00000 -0.06224 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 -0.03453
|
|
79 22G+2 0.00000 0.00000 -0.00833 0.00000 0.00000
|
|
80 22G-2 0.00376 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.01247 0.00000 -0.00460 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.14503
|
|
83 22G+4 0.00000 0.00000 -0.02400 0.00000 0.00000
|
|
84 22G-4 -0.00675 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.02155 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00688 0.00000 -0.06634 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.11508
|
|
88 23H+2 0.00000 0.00000 -0.00535 0.00000 0.00000
|
|
89 23H-2 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.09255 0.00000 -0.19880 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 -0.02790
|
|
92 23H+4 0.00000 0.00000 0.01175 0.00000 0.00000
|
|
93 23H-4 -0.00231 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.06237 0.00000 -0.15928 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.17472
|
|
96 2 O 1S 0.00000 0.00000 -0.00205 0.00000 0.00225
|
|
97 2S 0.00000 0.00000 0.01168 0.00000 -0.02562
|
|
98 3S 0.00000 0.00000 0.06726 0.00000 -0.16488
|
|
99 4S 0.00000 0.00000 -0.16096 0.00000 0.58471
|
|
100 5S 0.00000 0.00000 0.11414 0.00000 -0.87611
|
|
101 6S 0.00000 0.00000 0.24406 0.00000 -0.91199
|
|
102 7PX 0.01521 -0.02678 0.00000 0.00264 0.00000
|
|
103 7PY 0.00000 0.00000 -0.00921 0.00000 0.11794
|
|
104 7PZ 0.00000 0.00000 0.00863 0.00000 -0.06621
|
|
105 8PX -0.03396 0.05656 0.00000 -0.00299 0.00000
|
|
106 8PY 0.00000 0.00000 0.01525 0.00000 -0.26453
|
|
107 8PZ 0.00000 0.00000 -0.01813 0.00000 0.15553
|
|
108 9PX 0.05720 -0.07201 0.00000 -0.00969 0.00000
|
|
109 9PY 0.00000 0.00000 0.03759 0.00000 0.27482
|
|
110 9PZ 0.00000 0.00000 0.00650 0.00000 -0.17499
|
|
111 10PX -0.08782 0.07163 0.00000 -0.02745 0.00000
|
|
112 10PY 0.00000 0.00000 -0.28638 0.00000 0.89364
|
|
113 10PZ 0.00000 0.00000 -0.00163 0.00000 -0.56460
|
|
114 11PX -0.01233 0.01055 0.00000 -0.00441 0.00000
|
|
115 11PY 0.00000 0.00000 -0.04003 0.00000 0.15835
|
|
116 11PZ 0.00000 0.00000 -0.00662 0.00000 -0.07447
|
|
117 12D 0 0.00000 0.00000 0.01151 0.00000 0.01823
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|
118 12D+1 -0.01188 0.03795 0.00000 -0.05372 0.00000
|
|
119 12D-1 0.00000 0.00000 0.01114 0.00000 -0.04362
|
|
120 12D+2 0.00000 0.00000 0.01127 0.00000 -0.09952
|
|
121 12D-2 -0.00154 -0.00162 0.00000 -0.01800 0.00000
|
|
122 13D 0 0.00000 0.00000 -0.00195 0.00000 -0.00366
|
|
123 13D+1 0.00422 -0.00953 0.00000 0.01298 0.00000
|
|
124 13D-1 0.00000 0.00000 0.00101 0.00000 -0.02010
|
|
125 13D+2 0.00000 0.00000 0.00069 0.00000 0.00533
|
|
126 13D-2 0.00423 -0.00147 0.00000 0.00172 0.00000
|
|
127 14D 0 0.00000 0.00000 -0.01385 0.00000 -0.03221
|
|
128 14D+1 0.01414 -0.04412 0.00000 0.05599 0.00000
|
|
129 14D-1 0.00000 0.00000 -0.01852 0.00000 0.18232
|
|
130 14D+2 0.00000 0.00000 -0.01441 0.00000 0.18952
|
|
131 14D-2 -0.01325 0.00852 0.00000 0.03570 0.00000
|
|
132 15D 0 0.00000 0.00000 -0.07191 0.00000 0.01310
|
|
133 15D+1 -0.01102 -0.01101 0.00000 0.04406 0.00000
|
|
134 15D-1 0.00000 0.00000 -0.03705 0.00000 0.40730
|
|
135 15D+2 0.00000 0.00000 -0.12103 0.00000 0.38435
|
|
136 15D-2 0.03456 -0.02793 0.00000 0.03096 0.00000
|
|
137 16F 0 0.00000 0.00000 -0.47171 0.00000 0.39208
|
|
138 16F+1 0.50186 0.85027 0.00000 0.02557 0.00000
|
|
139 16F-1 0.00000 0.00000 -0.31774 0.00000 0.04776
|
|
140 16F+2 0.00000 0.00000 0.59360 0.00000 -0.12891
|
|
141 16F-2 0.56063 0.20105 0.00000 0.46274 0.00000
|
|
142 16F+3 -0.55526 -0.17364 0.00000 -0.30255 0.00000
|
|
143 16F-3 0.00000 0.00000 0.36417 0.00000 0.37429
|
|
144 17F 0 0.00000 0.00000 0.34400 0.00000 -0.28415
|
|
145 17F+1 -0.36011 -0.61091 0.00000 -0.02588 0.00000
|
|
146 17F-1 0.00000 0.00000 0.22821 0.00000 -0.02884
|
|
147 17F+2 0.00000 0.00000 -0.42895 0.00000 0.09233
|
|
148 17F-2 -0.40145 -0.14725 0.00000 -0.33189 0.00000
|
|
149 17F+3 0.39782 0.12648 0.00000 0.22005 0.00000
|
|
150 17F-3 0.00000 0.00000 -0.26790 0.00000 -0.26217
|
|
151 18F 0 0.00000 0.00000 -0.17428 0.00000 0.13514
|
|
152 18F+1 0.14373 0.17711 0.00000 0.15160 0.00000
|
|
153 18F-1 0.00000 0.00000 -0.07811 0.00000 0.09989
|
|
154 18F+2 0.00000 0.00000 0.13704 0.00000 0.19193
|
|
155 18F-2 0.14209 0.11547 0.00000 0.04995 0.00000
|
|
156 18F+3 -0.14928 -0.07189 0.00000 -0.01735 0.00000
|
|
157 18F-3 0.00000 0.00000 0.14900 0.00000 -0.15873
|
|
158 19G 0 0.00000 0.00000 0.19559 0.00000 0.05707
|
|
159 19G+1 -0.07720 -0.00621 0.00000 -0.36359 0.00000
|
|
160 19G-1 0.00000 0.00000 -0.07965 0.00000 -0.09914
|
|
161 19G+2 0.00000 0.00000 0.00123 0.00000 -0.08454
|
|
162 19G-2 0.01957 -0.19129 0.00000 0.55301 0.00000
|
|
163 19G+3 -0.02030 -0.15777 0.00000 0.05118 0.00000
|
|
164 19G-3 0.00000 0.00000 0.04991 0.00000 0.40728
|
|
165 19G+4 0.00000 0.00000 -0.14710 0.00000 0.50341
|
|
166 19G-4 -0.08942 -0.13193 0.00000 0.13468 0.00000
|
|
167 20G 0 0.00000 0.00000 -0.10440 0.00000 -0.02843
|
|
168 20G+1 0.03727 -0.00667 0.00000 0.20985 0.00000
|
|
169 20G-1 0.00000 0.00000 0.04813 0.00000 0.06659
|
|
170 20G+2 0.00000 0.00000 -0.00409 0.00000 0.06690
|
|
171 20G-2 -0.01141 0.12395 0.00000 -0.33933 0.00000
|
|
172 20G+3 0.00759 0.08945 0.00000 -0.03867 0.00000
|
|
173 20G-3 0.00000 0.00000 -0.01615 0.00000 -0.26707
|
|
174 20G+4 0.00000 0.00000 0.08179 0.00000 -0.32188
|
|
175 20G-4 0.04274 0.07558 0.00000 -0.09325 0.00000
|
|
176 21H 0 0.00000 0.00000 -0.00478 0.00000 0.00363
|
|
177 21H+1 0.00183 0.00258 0.00000 0.00308 0.00000
|
|
178 21H-1 0.00000 0.00000 0.01836 0.00000 0.02586
|
|
179 21H+2 0.00000 0.00000 0.00149 0.00000 0.00923
|
|
180 21H-2 -0.00255 0.02085 0.00000 -0.07457 0.00000
|
|
181 21H+3 0.00049 0.02903 0.00000 -0.06420 0.00000
|
|
182 21H-3 0.00000 0.00000 0.00389 0.00000 -0.01831
|
|
183 21H+4 0.00000 0.00000 0.00576 0.00000 -0.06702
|
|
184 21H-4 -0.00014 -0.00663 0.00000 -0.00063 0.00000
|
|
185 21H+5 0.00282 0.01287 0.00000 -0.01874 0.00000
|
|
186 21H-5 0.00000 0.00000 -0.01257 0.00000 0.06800
|
|
187 3 O 1S 0.00000 0.00000 -0.00205 0.00000 -0.00225
|
|
188 2S 0.00000 0.00000 0.01168 0.00000 0.02562
|
|
189 3S 0.00000 0.00000 0.06726 0.00000 0.16488
|
|
190 4S 0.00000 0.00000 -0.16096 0.00000 -0.58471
|
|
191 5S 0.00000 0.00000 0.11414 0.00000 0.87611
|
|
192 6S 0.00000 0.00000 0.24406 0.00000 0.91199
|
|
193 7PX -0.01521 -0.02678 0.00000 0.00264 0.00000
|
|
194 7PY 0.00000 0.00000 0.00921 0.00000 0.11794
|
|
195 7PZ 0.00000 0.00000 0.00863 0.00000 0.06621
|
|
196 8PX 0.03396 0.05656 0.00000 -0.00299 0.00000
|
|
197 8PY 0.00000 0.00000 -0.01525 0.00000 -0.26453
|
|
198 8PZ 0.00000 0.00000 -0.01813 0.00000 -0.15553
|
|
199 9PX -0.05720 -0.07201 0.00000 -0.00969 0.00000
|
|
200 9PY 0.00000 0.00000 -0.03759 0.00000 0.27482
|
|
201 9PZ 0.00000 0.00000 0.00650 0.00000 0.17499
|
|
202 10PX 0.08782 0.07163 0.00000 -0.02745 0.00000
|
|
203 10PY 0.00000 0.00000 0.28638 0.00000 0.89364
|
|
204 10PZ 0.00000 0.00000 -0.00163 0.00000 0.56460
|
|
205 11PX 0.01233 0.01055 0.00000 -0.00441 0.00000
|
|
206 11PY 0.00000 0.00000 0.04003 0.00000 0.15835
|
|
207 11PZ 0.00000 0.00000 -0.00662 0.00000 0.07447
|
|
208 12D 0 0.00000 0.00000 0.01151 0.00000 -0.01823
|
|
209 12D+1 0.01188 0.03795 0.00000 -0.05372 0.00000
|
|
210 12D-1 0.00000 0.00000 -0.01114 0.00000 -0.04362
|
|
211 12D+2 0.00000 0.00000 0.01127 0.00000 0.09952
|
|
212 12D-2 -0.00154 0.00162 0.00000 0.01800 0.00000
|
|
213 13D 0 0.00000 0.00000 -0.00195 0.00000 0.00366
|
|
214 13D+1 -0.00422 -0.00953 0.00000 0.01298 0.00000
|
|
215 13D-1 0.00000 0.00000 -0.00101 0.00000 -0.02010
|
|
216 13D+2 0.00000 0.00000 0.00069 0.00000 -0.00533
|
|
217 13D-2 0.00423 0.00147 0.00000 -0.00172 0.00000
|
|
218 14D 0 0.00000 0.00000 -0.01385 0.00000 0.03221
|
|
219 14D+1 -0.01414 -0.04412 0.00000 0.05599 0.00000
|
|
220 14D-1 0.00000 0.00000 0.01852 0.00000 0.18232
|
|
221 14D+2 0.00000 0.00000 -0.01441 0.00000 -0.18952
|
|
222 14D-2 -0.01325 -0.00852 0.00000 -0.03570 0.00000
|
|
223 15D 0 0.00000 0.00000 -0.07191 0.00000 -0.01310
|
|
224 15D+1 0.01102 -0.01101 0.00000 0.04406 0.00000
|
|
225 15D-1 0.00000 0.00000 0.03705 0.00000 0.40730
|
|
226 15D+2 0.00000 0.00000 -0.12103 0.00000 -0.38435
|
|
227 15D-2 0.03456 0.02793 0.00000 -0.03096 0.00000
|
|
228 16F 0 0.00000 0.00000 -0.47171 0.00000 -0.39208
|
|
229 16F+1 -0.50186 0.85027 0.00000 0.02557 0.00000
|
|
230 16F-1 0.00000 0.00000 0.31774 0.00000 0.04776
|
|
231 16F+2 0.00000 0.00000 0.59360 0.00000 0.12891
|
|
232 16F-2 0.56063 -0.20105 0.00000 -0.46274 0.00000
|
|
233 16F+3 0.55526 -0.17364 0.00000 -0.30255 0.00000
|
|
234 16F-3 0.00000 0.00000 -0.36417 0.00000 0.37429
|
|
235 17F 0 0.00000 0.00000 0.34400 0.00000 0.28415
|
|
236 17F+1 0.36011 -0.61091 0.00000 -0.02588 0.00000
|
|
237 17F-1 0.00000 0.00000 -0.22821 0.00000 -0.02884
|
|
238 17F+2 0.00000 0.00000 -0.42895 0.00000 -0.09233
|
|
239 17F-2 -0.40145 0.14725 0.00000 0.33189 0.00000
|
|
240 17F+3 -0.39782 0.12648 0.00000 0.22005 0.00000
|
|
241 17F-3 0.00000 0.00000 0.26790 0.00000 -0.26217
|
|
242 18F 0 0.00000 0.00000 -0.17428 0.00000 -0.13514
|
|
243 18F+1 -0.14373 0.17711 0.00000 0.15160 0.00000
|
|
244 18F-1 0.00000 0.00000 0.07811 0.00000 0.09989
|
|
245 18F+2 0.00000 0.00000 0.13704 0.00000 -0.19193
|
|
246 18F-2 0.14209 -0.11547 0.00000 -0.04995 0.00000
|
|
247 18F+3 0.14928 -0.07189 0.00000 -0.01735 0.00000
|
|
248 18F-3 0.00000 0.00000 -0.14900 0.00000 -0.15873
|
|
249 19G 0 0.00000 0.00000 0.19559 0.00000 -0.05707
|
|
250 19G+1 0.07720 -0.00621 0.00000 -0.36359 0.00000
|
|
251 19G-1 0.00000 0.00000 0.07965 0.00000 -0.09914
|
|
252 19G+2 0.00000 0.00000 0.00123 0.00000 0.08454
|
|
253 19G-2 0.01957 0.19129 0.00000 -0.55301 0.00000
|
|
254 19G+3 0.02030 -0.15777 0.00000 0.05118 0.00000
|
|
255 19G-3 0.00000 0.00000 -0.04991 0.00000 0.40728
|
|
256 19G+4 0.00000 0.00000 -0.14710 0.00000 -0.50341
|
|
257 19G-4 -0.08942 0.13193 0.00000 -0.13468 0.00000
|
|
258 20G 0 0.00000 0.00000 -0.10440 0.00000 0.02843
|
|
259 20G+1 -0.03727 -0.00667 0.00000 0.20985 0.00000
|
|
260 20G-1 0.00000 0.00000 -0.04813 0.00000 0.06659
|
|
261 20G+2 0.00000 0.00000 -0.00409 0.00000 -0.06690
|
|
262 20G-2 -0.01141 -0.12395 0.00000 0.33933 0.00000
|
|
263 20G+3 -0.00759 0.08945 0.00000 -0.03867 0.00000
|
|
264 20G-3 0.00000 0.00000 0.01615 0.00000 -0.26707
|
|
265 20G+4 0.00000 0.00000 0.08179 0.00000 0.32188
|
|
266 20G-4 0.04274 -0.07558 0.00000 0.09325 0.00000
|
|
267 21H 0 0.00000 0.00000 -0.00478 0.00000 -0.00363
|
|
268 21H+1 -0.00183 0.00258 0.00000 0.00308 0.00000
|
|
269 21H-1 0.00000 0.00000 -0.01836 0.00000 0.02586
|
|
270 21H+2 0.00000 0.00000 0.00149 0.00000 -0.00923
|
|
271 21H-2 -0.00255 -0.02085 0.00000 0.07457 0.00000
|
|
272 21H+3 -0.00049 0.02903 0.00000 -0.06420 0.00000
|
|
273 21H-3 0.00000 0.00000 -0.00389 0.00000 -0.01831
|
|
274 21H+4 0.00000 0.00000 0.00576 0.00000 0.06702
|
|
275 21H-4 -0.00014 0.00663 0.00000 0.00063 0.00000
|
|
276 21H+5 -0.00282 0.01287 0.00000 -0.01874 0.00000
|
|
277 21H-5 0.00000 0.00000 0.01257 0.00000 0.06800
|
|
246 247 248 249 250
|
|
(B2)--V (A1)--V (B1)--V (B2)--V (A2)--V
|
|
Eigenvalues -- 19.20639 19.20754 19.26488 19.27005 19.27232
|
|
1 1 S 1S 0.00000 -0.01048 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.01764 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.29560 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -1.58536 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 2.59550 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 2.77308 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.34822 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.06143 0.00000 0.00000
|
|
9 8PY -0.09066 0.00000 0.00000 -0.07378 0.00000
|
|
10 8PZ 0.00000 0.18218 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.04206 0.00000 0.00000
|
|
12 9PY -0.10884 0.00000 0.00000 -0.07752 0.00000
|
|
13 9PZ 0.00000 0.19260 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 -0.41288 0.00000 0.00000
|
|
15 10PY -0.45531 0.00000 0.00000 -0.19212 0.00000
|
|
16 10PZ 0.00000 0.23465 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 1.14024 0.00000 0.00000
|
|
18 11PY 2.23209 0.00000 0.00000 1.28953 0.00000
|
|
19 11PZ 0.00000 -1.64407 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.98182 0.00000 0.00000
|
|
21 12PY 0.70889 0.00000 0.00000 0.49249 0.00000
|
|
22 12PZ 0.00000 -0.36220 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.01041 0.00000 0.00000
|
|
24 13PY -0.00714 0.00000 0.00000 0.02347 0.00000
|
|
25 13PZ 0.00000 -0.04199 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.02664 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 -0.37743 0.00000 0.00000
|
|
28 14D-1 0.43204 0.00000 0.00000 -0.09830 0.00000
|
|
29 14D+2 0.00000 -0.06484 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.76936
|
|
31 15D 0 0.00000 -0.21213 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 -0.81171 0.00000 0.00000
|
|
33 15D-1 -0.16981 0.00000 0.00000 -1.13161 0.00000
|
|
34 15D+2 0.00000 -1.01540 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 1.52619
|
|
36 16D 0 0.00000 -0.10509 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.09689 0.00000 0.00000
|
|
38 16D-1 -0.22316 0.00000 0.00000 0.00282 0.00000
|
|
39 16D+2 0.00000 -0.32155 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 -0.21828
|
|
41 17D 0 0.00000 0.05412 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.02213 0.00000 0.00000
|
|
43 17D-1 0.05965 0.00000 0.00000 0.04763 0.00000
|
|
44 17D+2 0.00000 0.14968 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 -0.02000
|
|
46 18F 0 0.00000 -0.09120 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.02050 0.00000 0.00000
|
|
48 18F-1 -0.42064 0.00000 0.00000 -0.17299 0.00000
|
|
49 18F+2 0.00000 -0.10286 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 -0.30464
|
|
51 18F+3 0.00000 0.00000 -0.27568 0.00000 0.00000
|
|
52 18F-3 -0.08407 0.00000 0.00000 0.04594 0.00000
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53 19F 0 0.00000 0.12534 0.00000 0.00000 0.00000
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54 19F+1 0.00000 0.00000 0.10018 0.00000 0.00000
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55 19F-1 -0.65753 0.00000 0.00000 0.32477 0.00000
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56 19F+2 0.00000 0.31348 0.00000 0.00000 0.00000
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57 19F-2 0.00000 0.00000 0.00000 0.00000 -0.74180
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58 19F+3 0.00000 0.00000 -0.68030 0.00000 0.00000
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59 19F-3 -0.36421 0.00000 0.00000 0.26199 0.00000
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60 20F 0 0.00000 0.17834 0.00000 0.00000 0.00000
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61 20F+1 0.00000 0.00000 0.01043 0.00000 0.00000
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62 20F-1 -0.09597 0.00000 0.00000 0.12868 0.00000
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63 20F+2 0.00000 0.25388 0.00000 0.00000 0.00000
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64 20F-2 0.00000 0.00000 0.00000 0.00000 -0.13557
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65 20F+3 0.00000 0.00000 -0.15841 0.00000 0.00000
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66 20F-3 -0.14983 0.00000 0.00000 -0.07739 0.00000
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67 21G 0 0.00000 -0.00387 0.00000 0.00000 0.00000
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68 21G+1 0.00000 0.00000 0.04882 0.00000 0.00000
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69 21G-1 0.29300 0.00000 0.00000 0.37312 0.00000
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70 21G+2 0.00000 -0.02225 0.00000 0.00000 0.00000
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71 21G-2 0.00000 0.00000 0.00000 0.00000 0.06672
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72 21G+3 0.00000 0.00000 0.27872 0.00000 0.00000
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73 21G-3 0.03298 0.00000 0.00000 0.04416 0.00000
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74 21G+4 0.00000 0.11000 0.00000 0.00000 0.00000
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75 21G-4 0.00000 0.00000 0.00000 0.00000 -0.29099
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76 22G 0 0.00000 -0.03591 0.00000 0.00000 0.00000
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77 22G+1 0.00000 0.00000 0.06341 0.00000 0.00000
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78 22G-1 0.25629 0.00000 0.00000 -0.00105 0.00000
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79 22G+2 0.00000 -0.03559 0.00000 0.00000 0.00000
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80 22G-2 0.00000 0.00000 0.00000 0.00000 0.08834
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81 22G+3 0.00000 0.00000 0.33973 0.00000 0.00000
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82 22G-3 0.09525 0.00000 0.00000 0.06492 0.00000
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83 22G+4 0.00000 0.13876 0.00000 0.00000 0.00000
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84 22G-4 0.00000 0.00000 0.00000 0.00000 -0.29217
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85 23H 0 0.00000 -0.00961 0.00000 0.00000 0.00000
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86 23H+1 0.00000 0.00000 -0.05116 0.00000 0.00000
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87 23H-1 -0.06202 0.00000 0.00000 -0.28454 0.00000
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88 23H+2 0.00000 -0.03609 0.00000 0.00000 0.00000
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|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.08257
|
|
90 23H+3 0.00000 0.00000 -0.14790 0.00000 0.00000
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|
91 23H-3 0.07224 0.00000 0.00000 -0.13957 0.00000
|
|
92 23H+4 0.00000 -0.13873 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.24563
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|
94 23H+5 0.00000 0.00000 0.12106 0.00000 0.00000
|
|
95 23H-5 0.05488 0.00000 0.00000 -0.15122 0.00000
|
|
96 2 O 1S 0.00118 0.00397 0.00000 0.00002 0.00000
|
|
97 2S -0.01388 -0.03812 0.00000 -0.00110 0.00000
|
|
98 3S -0.09650 -0.24329 0.00000 -0.01750 0.00000
|
|
99 4S 0.38696 0.81850 0.00000 0.20250 0.00000
|
|
100 5S -0.54163 -1.02934 0.00000 -0.55284 0.00000
|
|
101 6S -0.74862 -1.44585 0.00000 -0.74116 0.00000
|
|
102 7PX 0.00000 0.00000 -0.09637 0.00000 -0.10216
|
|
103 7PY 0.01118 0.12201 0.00000 0.04266 0.00000
|
|
104 7PZ -0.11450 -0.08519 0.00000 0.01397 0.00000
|
|
105 8PX 0.00000 0.00000 0.20871 0.00000 0.22493
|
|
106 8PY -0.04670 -0.28034 0.00000 -0.12305 0.00000
|
|
107 8PZ 0.25583 0.19406 0.00000 -0.01665 0.00000
|
|
108 9PX 0.00000 0.00000 -0.15379 0.00000 -0.17300
|
|
109 9PY 0.06985 0.22693 0.00000 0.21558 0.00000
|
|
110 9PZ -0.22327 -0.16692 0.00000 -0.05164 0.00000
|
|
111 10PX 0.00000 0.00000 -0.93631 0.00000 -1.06554
|
|
112 10PY 0.41175 1.44615 0.00000 0.76475 0.00000
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|
113 10PZ -1.20052 -0.88496 0.00000 -0.33034 0.00000
|
|
114 11PX 0.00000 0.00000 -0.10855 0.00000 -0.12964
|
|
115 11PY 0.09225 0.22724 0.00000 0.11916 0.00000
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116 11PZ -0.14202 -0.13571 0.00000 -0.06010 0.00000
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|
117 12D 0 0.09261 0.00286 0.00000 -0.08420 0.00000
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118 12D+1 0.00000 0.00000 0.08134 0.00000 0.09930
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119 12D-1 -0.13616 -0.11699 0.00000 -0.02485 0.00000
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120 12D+2 0.04436 -0.08975 0.00000 -0.02137 0.00000
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121 12D-2 0.00000 0.00000 -0.15501 0.00000 -0.15468
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122 13D 0 -0.01669 -0.00488 0.00000 0.00815 0.00000
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123 13D+1 0.00000 0.00000 -0.00986 0.00000 -0.01149
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124 13D-1 0.00227 -0.00579 0.00000 -0.00915 0.00000
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125 13D+2 -0.02636 -0.00867 0.00000 -0.01060 0.00000
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126 13D-2 0.00000 0.00000 0.02055 0.00000 0.01677
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127 14D 0 -0.13609 0.01244 0.00000 0.15495 0.00000
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128 14D+1 0.00000 0.00000 -0.13668 0.00000 -0.17578
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|
129 14D-1 0.29250 0.27219 0.00000 0.13484 0.00000
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|
130 14D+2 0.01190 0.21438 0.00000 0.14941 0.00000
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|
131 14D-2 0.00000 0.00000 0.25456 0.00000 0.28203
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|
132 15D 0 -0.37045 0.03179 0.00000 0.31861 0.00000
|
|
133 15D+1 0.00000 0.00000 -0.37857 0.00000 -0.45144
|
|
134 15D-1 0.72805 0.71794 0.00000 0.34598 0.00000
|
|
135 15D+2 0.08085 0.63790 0.00000 0.23074 0.00000
|
|
136 15D-2 0.00000 0.00000 0.65896 0.00000 0.71578
|
|
137 16F 0 0.09867 -0.17804 0.00000 0.23049 0.00000
|
|
138 16F+1 0.00000 0.00000 -0.09109 0.00000 0.08552
|
|
139 16F-1 -0.39271 -0.09173 0.00000 0.21276 0.00000
|
|
140 16F+2 -0.16818 0.00893 0.00000 -0.04716 0.00000
|
|
141 16F-2 0.00000 0.00000 -0.24883 0.00000 -0.29862
|
|
142 16F+3 0.00000 0.00000 -0.33797 0.00000 -0.26909
|
|
143 16F-3 -0.27931 -0.03133 0.00000 0.18299 0.00000
|
|
144 17F 0 -0.07884 0.13158 0.00000 -0.18940 0.00000
|
|
145 17F+1 0.00000 0.00000 0.07116 0.00000 -0.06361
|
|
146 17F-1 0.28054 0.06352 0.00000 -0.16038 0.00000
|
|
147 17F+2 0.12148 -0.02229 0.00000 0.04279 0.00000
|
|
148 17F-2 0.00000 0.00000 0.17696 0.00000 0.21738
|
|
149 17F+3 0.00000 0.00000 0.24470 0.00000 0.19793
|
|
150 17F-3 0.20417 0.03677 0.00000 -0.15711 0.00000
|
|
151 18F 0 0.16486 0.13802 0.00000 0.44751 0.00000
|
|
152 18F+1 0.00000 0.00000 -0.05192 0.00000 -0.04030
|
|
153 18F-1 0.30406 0.12260 0.00000 -0.13417 0.00000
|
|
154 18F+2 0.25828 0.43937 0.00000 0.15600 0.00000
|
|
155 18F-2 0.00000 0.00000 0.30709 0.00000 0.36308
|
|
156 18F+3 0.00000 0.00000 0.32385 0.00000 0.34337
|
|
157 18F-3 -0.05015 -0.32770 0.00000 0.01927 0.00000
|
|
158 19G 0 -0.39209 -0.23506 0.00000 -0.22925 0.00000
|
|
159 19G+1 0.00000 0.00000 -0.13071 0.00000 -0.12510
|
|
160 19G-1 0.01674 0.13491 0.00000 0.73093 0.00000
|
|
161 19G+2 -0.51355 -0.35077 0.00000 0.07679 0.00000
|
|
162 19G-2 0.00000 0.00000 -0.12443 0.00000 -0.26130
|
|
163 19G+3 0.00000 0.00000 -0.54934 0.00000 -0.57318
|
|
164 19G-3 0.20646 0.57602 0.00000 0.03152 0.00000
|
|
165 19G+4 -0.11718 0.34975 0.00000 -0.11915 0.00000
|
|
166 19G-4 0.00000 0.00000 0.46091 0.00000 0.38444
|
|
167 20G 0 0.27794 0.16909 0.00000 0.14643 0.00000
|
|
168 20G+1 0.00000 0.00000 0.09759 0.00000 0.09168
|
|
169 20G-1 -0.00290 -0.10669 0.00000 -0.52155 0.00000
|
|
170 20G+2 0.37165 0.24414 0.00000 -0.06428 0.00000
|
|
171 20G-2 0.00000 0.00000 0.09227 0.00000 0.19490
|
|
172 20G+3 0.00000 0.00000 0.41079 0.00000 0.43846
|
|
173 20G-3 -0.15883 -0.40520 0.00000 -0.04595 0.00000
|
|
174 20G+4 0.07912 -0.25042 0.00000 0.06531 0.00000
|
|
175 20G-4 0.00000 0.00000 -0.35082 0.00000 -0.29860
|
|
176 21H 0 0.02462 0.01539 0.00000 -0.05646 0.00000
|
|
177 21H+1 0.00000 0.00000 0.01690 0.00000 0.03207
|
|
178 21H-1 -0.07121 -0.05700 0.00000 -0.08310 0.00000
|
|
179 21H+2 0.03007 -0.00286 0.00000 -0.08606 0.00000
|
|
180 21H-2 0.00000 0.00000 -0.03255 0.00000 -0.01151
|
|
181 21H+3 0.00000 0.00000 0.04252 0.00000 0.07259
|
|
182 21H-3 -0.08130 -0.06901 0.00000 0.00561 0.00000
|
|
183 21H+4 -0.02111 -0.08721 0.00000 -0.00266 0.00000
|
|
184 21H-4 0.00000 0.00000 -0.10954 0.00000 -0.10015
|
|
185 21H+5 0.00000 0.00000 -0.07759 0.00000 -0.05657
|
|
186 21H-5 -0.02402 0.04800 0.00000 -0.01281 0.00000
|
|
187 3 O 1S -0.00118 0.00397 0.00000 -0.00002 0.00000
|
|
188 2S 0.01388 -0.03812 0.00000 0.00110 0.00000
|
|
189 3S 0.09650 -0.24329 0.00000 0.01750 0.00000
|
|
190 4S -0.38696 0.81850 0.00000 -0.20250 0.00000
|
|
191 5S 0.54163 -1.02934 0.00000 0.55284 0.00000
|
|
192 6S 0.74862 -1.44585 0.00000 0.74116 0.00000
|
|
193 7PX 0.00000 0.00000 -0.09637 0.00000 0.10216
|
|
194 7PY 0.01118 -0.12201 0.00000 0.04266 0.00000
|
|
195 7PZ 0.11450 -0.08519 0.00000 -0.01397 0.00000
|
|
196 8PX 0.00000 0.00000 0.20871 0.00000 -0.22493
|
|
197 8PY -0.04670 0.28034 0.00000 -0.12305 0.00000
|
|
198 8PZ -0.25583 0.19406 0.00000 0.01665 0.00000
|
|
199 9PX 0.00000 0.00000 -0.15379 0.00000 0.17300
|
|
200 9PY 0.06985 -0.22693 0.00000 0.21558 0.00000
|
|
201 9PZ 0.22327 -0.16692 0.00000 0.05164 0.00000
|
|
202 10PX 0.00000 0.00000 -0.93631 0.00000 1.06554
|
|
203 10PY 0.41175 -1.44615 0.00000 0.76475 0.00000
|
|
204 10PZ 1.20052 -0.88496 0.00000 0.33034 0.00000
|
|
205 11PX 0.00000 0.00000 -0.10855 0.00000 0.12964
|
|
206 11PY 0.09225 -0.22724 0.00000 0.11916 0.00000
|
|
207 11PZ 0.14202 -0.13571 0.00000 0.06010 0.00000
|
|
208 12D 0 -0.09261 0.00286 0.00000 0.08420 0.00000
|
|
209 12D+1 0.00000 0.00000 0.08134 0.00000 -0.09930
|
|
210 12D-1 -0.13616 0.11699 0.00000 -0.02485 0.00000
|
|
211 12D+2 -0.04436 -0.08975 0.00000 0.02137 0.00000
|
|
212 12D-2 0.00000 0.00000 0.15501 0.00000 -0.15468
|
|
213 13D 0 0.01669 -0.00488 0.00000 -0.00815 0.00000
|
|
214 13D+1 0.00000 0.00000 -0.00986 0.00000 0.01149
|
|
215 13D-1 0.00227 0.00579 0.00000 -0.00915 0.00000
|
|
216 13D+2 0.02636 -0.00867 0.00000 0.01060 0.00000
|
|
217 13D-2 0.00000 0.00000 -0.02055 0.00000 0.01677
|
|
218 14D 0 0.13609 0.01244 0.00000 -0.15495 0.00000
|
|
219 14D+1 0.00000 0.00000 -0.13668 0.00000 0.17578
|
|
220 14D-1 0.29250 -0.27219 0.00000 0.13484 0.00000
|
|
221 14D+2 -0.01190 0.21438 0.00000 -0.14941 0.00000
|
|
222 14D-2 0.00000 0.00000 -0.25456 0.00000 0.28203
|
|
223 15D 0 0.37045 0.03179 0.00000 -0.31861 0.00000
|
|
224 15D+1 0.00000 0.00000 -0.37857 0.00000 0.45144
|
|
225 15D-1 0.72805 -0.71794 0.00000 0.34598 0.00000
|
|
226 15D+2 -0.08085 0.63790 0.00000 -0.23074 0.00000
|
|
227 15D-2 0.00000 0.00000 -0.65896 0.00000 0.71578
|
|
228 16F 0 -0.09867 -0.17804 0.00000 -0.23049 0.00000
|
|
229 16F+1 0.00000 0.00000 -0.09109 0.00000 -0.08552
|
|
230 16F-1 -0.39271 0.09173 0.00000 0.21276 0.00000
|
|
231 16F+2 0.16818 0.00893 0.00000 0.04716 0.00000
|
|
232 16F-2 0.00000 0.00000 0.24883 0.00000 -0.29862
|
|
233 16F+3 0.00000 0.00000 -0.33797 0.00000 0.26909
|
|
234 16F-3 -0.27931 0.03133 0.00000 0.18299 0.00000
|
|
235 17F 0 0.07884 0.13158 0.00000 0.18940 0.00000
|
|
236 17F+1 0.00000 0.00000 0.07116 0.00000 0.06361
|
|
237 17F-1 0.28054 -0.06352 0.00000 -0.16038 0.00000
|
|
238 17F+2 -0.12148 -0.02229 0.00000 -0.04279 0.00000
|
|
239 17F-2 0.00000 0.00000 -0.17696 0.00000 0.21738
|
|
240 17F+3 0.00000 0.00000 0.24470 0.00000 -0.19793
|
|
241 17F-3 0.20417 -0.03677 0.00000 -0.15711 0.00000
|
|
242 18F 0 -0.16486 0.13802 0.00000 -0.44751 0.00000
|
|
243 18F+1 0.00000 0.00000 -0.05192 0.00000 0.04030
|
|
244 18F-1 0.30406 -0.12260 0.00000 -0.13417 0.00000
|
|
245 18F+2 -0.25828 0.43937 0.00000 -0.15600 0.00000
|
|
246 18F-2 0.00000 0.00000 -0.30709 0.00000 0.36308
|
|
247 18F+3 0.00000 0.00000 0.32385 0.00000 -0.34337
|
|
248 18F-3 -0.05015 0.32770 0.00000 0.01927 0.00000
|
|
249 19G 0 0.39209 -0.23506 0.00000 0.22925 0.00000
|
|
250 19G+1 0.00000 0.00000 -0.13071 0.00000 0.12510
|
|
251 19G-1 0.01674 -0.13491 0.00000 0.73093 0.00000
|
|
252 19G+2 0.51355 -0.35077 0.00000 -0.07679 0.00000
|
|
253 19G-2 0.00000 0.00000 0.12443 0.00000 -0.26130
|
|
254 19G+3 0.00000 0.00000 -0.54934 0.00000 0.57318
|
|
255 19G-3 0.20646 -0.57602 0.00000 0.03152 0.00000
|
|
256 19G+4 0.11718 0.34975 0.00000 0.11915 0.00000
|
|
257 19G-4 0.00000 0.00000 -0.46091 0.00000 0.38444
|
|
258 20G 0 -0.27794 0.16909 0.00000 -0.14643 0.00000
|
|
259 20G+1 0.00000 0.00000 0.09759 0.00000 -0.09168
|
|
260 20G-1 -0.00290 0.10669 0.00000 -0.52155 0.00000
|
|
261 20G+2 -0.37165 0.24414 0.00000 0.06428 0.00000
|
|
262 20G-2 0.00000 0.00000 -0.09227 0.00000 0.19490
|
|
263 20G+3 0.00000 0.00000 0.41079 0.00000 -0.43846
|
|
264 20G-3 -0.15883 0.40520 0.00000 -0.04595 0.00000
|
|
265 20G+4 -0.07912 -0.25042 0.00000 -0.06531 0.00000
|
|
266 20G-4 0.00000 0.00000 0.35082 0.00000 -0.29860
|
|
267 21H 0 -0.02462 0.01539 0.00000 0.05646 0.00000
|
|
268 21H+1 0.00000 0.00000 0.01690 0.00000 -0.03207
|
|
269 21H-1 -0.07121 0.05700 0.00000 -0.08310 0.00000
|
|
270 21H+2 -0.03007 -0.00286 0.00000 0.08606 0.00000
|
|
271 21H-2 0.00000 0.00000 0.03255 0.00000 -0.01151
|
|
272 21H+3 0.00000 0.00000 0.04252 0.00000 -0.07259
|
|
273 21H-3 -0.08130 0.06901 0.00000 0.00561 0.00000
|
|
274 21H+4 0.02111 -0.08721 0.00000 0.00266 0.00000
|
|
275 21H-4 0.00000 0.00000 0.10954 0.00000 -0.10015
|
|
276 21H+5 0.00000 0.00000 -0.07759 0.00000 0.05657
|
|
277 21H-5 -0.02402 -0.04800 0.00000 -0.01281 0.00000
|
|
251 252 253 254 255
|
|
(B2)--V (B1)--V (A2)--V (A1)--V (A1)--V
|
|
Eigenvalues -- 19.28057 19.33246 19.33952 19.36233 19.48352
|
|
1 1 S 1S 0.00000 0.00000 0.00000 0.00439 -0.00030
|
|
2 2S 0.00000 0.00000 0.00000 0.01461 0.00671
|
|
3 3S 0.00000 0.00000 0.00000 0.08689 -0.03174
|
|
4 4S 0.00000 0.00000 0.00000 0.45918 -0.07043
|
|
5 5S 0.00000 0.00000 0.00000 -0.95560 -0.65240
|
|
6 6S 0.00000 0.00000 0.00000 -0.40336 1.45595
|
|
7 7S 0.00000 0.00000 0.00000 -0.03435 0.14001
|
|
8 8PX 0.00000 0.01087 0.00000 0.00000 0.00000
|
|
9 8PY -0.07993 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 -0.00776 -0.00614
|
|
11 9PX 0.00000 0.01339 0.00000 0.00000 0.00000
|
|
12 9PY -0.08775 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 -0.02478 -0.01614
|
|
14 10PX 0.00000 0.01723 0.00000 0.00000 0.00000
|
|
15 10PY -0.31858 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 -0.40222 -0.13634
|
|
17 11PX 0.00000 -0.03957 0.00000 0.00000 0.00000
|
|
18 11PY 1.90447 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 1.49102 0.43564
|
|
20 12PX 0.00000 0.07805 0.00000 0.00000 0.00000
|
|
21 12PY 0.70518 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.95880 0.27476
|
|
23 13PX 0.00000 -0.02226 0.00000 0.00000 0.00000
|
|
24 13PY 0.01071 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.03204 0.09853
|
|
26 14D 0 0.00000 0.00000 0.00000 -0.64247 -0.89775
|
|
27 14D+1 0.00000 0.13127 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00652 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 -0.49627 -0.62469
|
|
30 14D-2 0.00000 0.00000 0.03183 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 -1.15250 -1.14283
|
|
32 15D+1 0.00000 0.22764 0.00000 0.00000 0.00000
|
|
33 15D-1 -1.15346 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 -0.66784 -0.81690
|
|
35 15D-2 0.00000 0.00000 -0.07961 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.15753 0.21351
|
|
37 16D+1 0.00000 -0.07875 0.00000 0.00000 0.00000
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38 16D-1 -0.07297 0.00000 0.00000 0.00000 0.00000
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39 16D+2 0.00000 0.00000 0.00000 0.27788 0.12741
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40 16D-2 0.00000 0.00000 0.03351 0.00000 0.00000
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41 17D 0 0.00000 0.00000 0.00000 0.01107 -0.00954
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42 17D+1 0.00000 0.01767 0.00000 0.00000 0.00000
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43 17D-1 0.06881 0.00000 0.00000 0.00000 0.00000
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44 17D+2 0.00000 0.00000 0.00000 -0.06013 0.00363
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45 17D-2 0.00000 0.00000 -0.01073 0.00000 0.00000
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46 18F 0 0.00000 0.00000 0.00000 0.03950 0.48599
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47 18F+1 0.00000 -0.16390 0.00000 0.00000 0.00000
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48 18F-1 -0.15276 0.00000 0.00000 0.00000 0.00000
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49 18F+2 0.00000 0.00000 0.00000 -0.01667 0.22222
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50 18F-2 0.00000 0.00000 -0.20207 0.00000 0.00000
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51 18F+3 0.00000 -0.14261 0.00000 0.00000 0.00000
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52 18F-3 -0.13734 0.00000 0.00000 0.00000 0.00000
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53 19F 0 0.00000 0.00000 0.00000 0.01116 0.56504
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54 19F+1 0.00000 -0.24565 0.00000 0.00000 0.00000
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55 19F-1 0.40518 0.00000 0.00000 0.00000 0.00000
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56 19F+2 0.00000 0.00000 0.00000 -0.18249 0.23630
|
|
57 19F-2 0.00000 0.00000 -0.26682 0.00000 0.00000
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58 19F+3 0.00000 -0.19296 0.00000 0.00000 0.00000
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59 19F-3 -0.20588 0.00000 0.00000 0.00000 0.00000
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60 20F 0 0.00000 0.00000 0.00000 -0.00608 -0.03097
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61 20F+1 0.00000 0.03444 0.00000 0.00000 0.00000
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62 20F-1 0.06903 0.00000 0.00000 0.00000 0.00000
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63 20F+2 0.00000 0.00000 0.00000 -0.11762 -0.04123
|
|
64 20F-2 0.00000 0.00000 0.04600 0.00000 0.00000
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|
65 20F+3 0.00000 0.04755 0.00000 0.00000 0.00000
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66 20F-3 -0.05514 0.00000 0.00000 0.00000 0.00000
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67 21G 0 0.00000 0.00000 0.00000 0.22886 -0.17946
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68 21G+1 0.00000 0.13706 0.00000 0.00000 0.00000
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69 21G-1 0.00653 0.00000 0.00000 0.00000 0.00000
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70 21G+2 0.00000 0.00000 0.00000 0.26928 0.05358
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71 21G-2 0.00000 0.00000 0.39794 0.00000 0.00000
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72 21G+3 0.00000 -0.01606 0.00000 0.00000 0.00000
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73 21G-3 0.18378 0.00000 0.00000 0.00000 0.00000
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74 21G+4 0.00000 0.00000 0.00000 0.21896 -0.07326
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75 21G-4 0.00000 0.00000 0.20083 0.00000 0.00000
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76 22G 0 0.00000 0.00000 0.00000 0.17643 0.13743
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77 22G+1 0.00000 -0.01087 0.00000 0.00000 0.00000
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78 22G-1 -0.00215 0.00000 0.00000 0.00000 0.00000
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79 22G+2 0.00000 0.00000 0.00000 0.27355 0.20835
|
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80 22G-2 0.00000 0.00000 0.02531 0.00000 0.00000
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|
81 22G+3 0.00000 -0.04204 0.00000 0.00000 0.00000
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|
82 22G-3 0.10564 0.00000 0.00000 0.00000 0.00000
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|
83 22G+4 0.00000 0.00000 0.00000 0.10134 0.11778
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84 22G-4 0.00000 0.00000 0.00709 0.00000 0.00000
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|
85 23H 0 0.00000 0.00000 0.00000 -0.10848 -0.13994
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|
86 23H+1 0.00000 0.00500 0.00000 0.00000 0.00000
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|
87 23H-1 -0.14179 0.00000 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 -0.11381 -0.21266
|
|
89 23H-2 0.00000 0.00000 -0.09859 0.00000 0.00000
|
|
90 23H+3 0.00000 0.10055 0.00000 0.00000 0.00000
|
|
91 23H-3 -0.14147 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 -0.03374 -0.02043
|
|
93 23H-4 0.00000 0.00000 0.02172 0.00000 0.00000
|
|
94 23H+5 0.00000 0.04545 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00649 0.00000 0.00000 0.00000 0.00000
|
|
96 2 O 1S -0.00027 0.00000 0.00000 -0.00064 -0.00239
|
|
97 2S -0.00532 0.00000 0.00000 0.01146 0.00574
|
|
98 3S -0.04913 0.00000 0.00000 0.07422 0.02020
|
|
99 4S 0.35515 0.00000 0.00000 -0.21578 0.16445
|
|
100 5S -0.84448 0.00000 0.00000 0.12879 -1.14227
|
|
101 6S -0.94307 0.00000 0.00000 0.32909 -0.01408
|
|
102 7PX 0.00000 -0.00032 -0.00544 0.00000 0.00000
|
|
103 7PY 0.07894 0.00000 0.00000 -0.07316 0.08027
|
|
104 7PZ 0.00495 0.00000 0.00000 -0.03458 -0.05855
|
|
105 8PX 0.00000 0.00031 0.01159 0.00000 0.00000
|
|
106 8PY -0.21115 0.00000 0.00000 0.15729 -0.21270
|
|
107 8PZ 0.00454 0.00000 0.00000 0.07719 0.14826
|
|
108 9PX 0.00000 -0.00291 -0.00292 0.00000 0.00000
|
|
109 9PY 0.34691 0.00000 0.00000 -0.04296 0.55543
|
|
110 9PZ -0.04302 0.00000 0.00000 -0.05044 -0.19390
|
|
111 10PX 0.00000 -0.04806 -0.13878 0.00000 0.00000
|
|
112 10PY 0.95113 0.00000 0.00000 -0.90916 -0.37836
|
|
113 10PZ -0.57204 0.00000 0.00000 -0.71470 -0.88142
|
|
114 11PX 0.00000 0.01149 -0.00697 0.00000 0.00000
|
|
115 11PY 0.15491 0.00000 0.00000 -0.13384 -0.08846
|
|
116 11PZ -0.08613 0.00000 0.00000 -0.09064 -0.12539
|
|
117 12D 0 -0.07228 0.00000 0.00000 0.11969 0.07566
|
|
118 12D+1 0.00000 -0.01411 -0.01789 0.00000 0.00000
|
|
119 12D-1 -0.04675 0.00000 0.00000 -0.03162 -0.06824
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|
120 12D+2 -0.03308 0.00000 0.00000 0.09274 0.03982
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|
121 12D-2 0.00000 -0.00763 -0.02718 0.00000 0.00000
|
|
122 13D 0 0.01036 0.00000 0.00000 -0.01170 -0.01271
|
|
123 13D+1 0.00000 0.00871 0.00243 0.00000 0.00000
|
|
124 13D-1 -0.00516 0.00000 0.00000 0.00654 -0.00002
|
|
125 13D+2 -0.02138 0.00000 0.00000 -0.00649 -0.01444
|
|
126 13D-2 0.00000 0.00612 0.00478 0.00000 0.00000
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|
127 14D 0 0.15339 0.00000 0.00000 -0.19723 -0.12090
|
|
128 14D+1 0.00000 0.02460 0.00647 0.00000 0.00000
|
|
129 14D-1 0.18171 0.00000 0.00000 0.07726 0.20706
|
|
130 14D+2 0.19740 0.00000 0.00000 -0.15361 0.05515
|
|
131 14D-2 0.00000 0.01346 0.03210 0.00000 0.00000
|
|
132 15D 0 0.06399 0.00000 0.00000 -0.75655 -0.29391
|
|
133 15D+1 0.00000 -0.23400 0.20656 0.00000 0.00000
|
|
134 15D-1 0.35907 0.00000 0.00000 0.17493 0.49842
|
|
135 15D+2 0.51633 0.00000 0.00000 -0.49421 -0.51920
|
|
136 15D-2 0.00000 -0.11980 0.20197 0.00000 0.00000
|
|
137 16F 0 -0.50574 0.00000 0.00000 -0.21707 0.48252
|
|
138 16F+1 0.00000 -0.40624 0.61337 0.00000 0.00000
|
|
139 16F-1 0.28527 0.00000 0.00000 0.05105 -0.37008
|
|
140 16F+2 -0.08974 0.00000 0.00000 -0.05124 0.00464
|
|
141 16F-2 0.00000 0.50935 -0.29412 0.00000 0.00000
|
|
142 16F+3 0.00000 -0.42671 0.25270 0.00000 0.00000
|
|
143 16F-3 -0.50649 0.00000 0.00000 -0.24610 0.34937
|
|
144 17F 0 0.39935 0.00000 0.00000 0.19018 -0.40325
|
|
145 17F+1 0.00000 0.33215 -0.50113 0.00000 0.00000
|
|
146 17F-1 -0.22316 0.00000 0.00000 -0.06378 0.29789
|
|
147 17F+2 0.07265 0.00000 0.00000 0.04822 0.00267
|
|
148 17F-2 0.00000 -0.41245 0.24370 0.00000 0.00000
|
|
149 17F+3 0.00000 0.34797 -0.21197 0.00000 0.00000
|
|
150 17F-3 0.39876 0.00000 0.00000 0.18685 -0.31576
|
|
151 18F 0 -0.00411 0.00000 0.00000 -0.30684 0.32057
|
|
152 18F+1 0.00000 -0.26432 0.40203 0.00000 0.00000
|
|
153 18F-1 0.00656 0.00000 0.00000 0.55643 0.23404
|
|
154 18F+2 0.20257 0.00000 0.00000 -0.06256 0.13670
|
|
155 18F-2 0.00000 0.27791 -0.20740 0.00000 0.00000
|
|
156 18F+3 0.00000 -0.27420 0.24663 0.00000 0.00000
|
|
157 18F-3 -0.44840 0.00000 0.00000 0.15819 0.44929
|
|
158 19G 0 -0.01499 0.00000 0.00000 -0.18199 -0.30423
|
|
159 19G+1 0.00000 0.06168 -0.14718 0.00000 0.00000
|
|
160 19G-1 0.17760 0.00000 0.00000 -0.62541 0.11991
|
|
161 19G+2 0.04129 0.00000 0.00000 -0.39939 -0.29730
|
|
162 19G-2 0.00000 -0.36919 0.48011 0.00000 0.00000
|
|
163 19G+3 0.00000 -0.12031 0.07907 0.00000 0.00000
|
|
164 19G-3 0.28252 0.00000 0.00000 -0.14070 -0.03603
|
|
165 19G+4 0.36087 0.00000 0.00000 -0.12529 -0.38349
|
|
166 19G-4 0.00000 -0.31676 0.24526 0.00000 0.00000
|
|
167 20G 0 0.01785 0.00000 0.00000 0.14788 0.24701
|
|
168 20G+1 0.00000 -0.04498 0.09249 0.00000 0.00000
|
|
169 20G-1 -0.16497 0.00000 0.00000 0.45185 -0.03739
|
|
170 20G+2 -0.02763 0.00000 0.00000 0.30856 0.26366
|
|
171 20G-2 0.00000 0.23474 -0.30611 0.00000 0.00000
|
|
172 20G+3 0.00000 0.06800 -0.05034 0.00000 0.00000
|
|
173 20G-3 -0.21006 0.00000 0.00000 0.10736 0.02286
|
|
174 20G+4 -0.24208 0.00000 0.00000 0.12159 0.28401
|
|
175 20G-4 0.00000 0.20399 -0.16539 0.00000 0.00000
|
|
176 21H 0 -0.02703 0.00000 0.00000 0.07773 0.04624
|
|
177 21H+1 0.00000 0.00402 -0.01361 0.00000 0.00000
|
|
178 21H-1 -0.03086 0.00000 0.00000 0.00184 -0.05114
|
|
179 21H+2 -0.04320 0.00000 0.00000 0.09858 0.04737
|
|
180 21H-2 0.00000 0.02889 -0.02372 0.00000 0.00000
|
|
181 21H+3 0.00000 0.03639 -0.04238 0.00000 0.00000
|
|
182 21H-3 -0.00812 0.00000 0.00000 -0.03808 -0.04842
|
|
183 21H+4 -0.04513 0.00000 0.00000 0.03297 0.02262
|
|
184 21H-4 0.00000 0.00705 -0.00203 0.00000 0.00000
|
|
185 21H+5 0.00000 0.03500 -0.02674 0.00000 0.00000
|
|
186 21H-5 0.03563 0.00000 0.00000 -0.02559 -0.04717
|
|
187 3 O 1S 0.00027 0.00000 0.00000 -0.00064 -0.00239
|
|
188 2S 0.00532 0.00000 0.00000 0.01146 0.00574
|
|
189 3S 0.04913 0.00000 0.00000 0.07422 0.02020
|
|
190 4S -0.35515 0.00000 0.00000 -0.21578 0.16445
|
|
191 5S 0.84448 0.00000 0.00000 0.12879 -1.14227
|
|
192 6S 0.94307 0.00000 0.00000 0.32909 -0.01408
|
|
193 7PX 0.00000 -0.00032 0.00544 0.00000 0.00000
|
|
194 7PY 0.07894 0.00000 0.00000 0.07316 -0.08027
|
|
195 7PZ -0.00495 0.00000 0.00000 -0.03458 -0.05855
|
|
196 8PX 0.00000 0.00031 -0.01159 0.00000 0.00000
|
|
197 8PY -0.21115 0.00000 0.00000 -0.15729 0.21270
|
|
198 8PZ -0.00454 0.00000 0.00000 0.07719 0.14826
|
|
199 9PX 0.00000 -0.00291 0.00292 0.00000 0.00000
|
|
200 9PY 0.34691 0.00000 0.00000 0.04296 -0.55543
|
|
201 9PZ 0.04302 0.00000 0.00000 -0.05044 -0.19390
|
|
202 10PX 0.00000 -0.04806 0.13878 0.00000 0.00000
|
|
203 10PY 0.95113 0.00000 0.00000 0.90916 0.37836
|
|
204 10PZ 0.57204 0.00000 0.00000 -0.71470 -0.88142
|
|
205 11PX 0.00000 0.01149 0.00697 0.00000 0.00000
|
|
206 11PY 0.15491 0.00000 0.00000 0.13384 0.08846
|
|
207 11PZ 0.08613 0.00000 0.00000 -0.09064 -0.12539
|
|
208 12D 0 0.07228 0.00000 0.00000 0.11969 0.07566
|
|
209 12D+1 0.00000 -0.01411 0.01789 0.00000 0.00000
|
|
210 12D-1 -0.04675 0.00000 0.00000 0.03162 0.06824
|
|
211 12D+2 0.03308 0.00000 0.00000 0.09274 0.03982
|
|
212 12D-2 0.00000 0.00763 -0.02718 0.00000 0.00000
|
|
213 13D 0 -0.01036 0.00000 0.00000 -0.01170 -0.01271
|
|
214 13D+1 0.00000 0.00871 -0.00243 0.00000 0.00000
|
|
215 13D-1 -0.00516 0.00000 0.00000 -0.00654 0.00002
|
|
216 13D+2 0.02138 0.00000 0.00000 -0.00649 -0.01444
|
|
217 13D-2 0.00000 -0.00612 0.00478 0.00000 0.00000
|
|
218 14D 0 -0.15339 0.00000 0.00000 -0.19723 -0.12090
|
|
219 14D+1 0.00000 0.02460 -0.00647 0.00000 0.00000
|
|
220 14D-1 0.18171 0.00000 0.00000 -0.07726 -0.20706
|
|
221 14D+2 -0.19740 0.00000 0.00000 -0.15361 0.05515
|
|
222 14D-2 0.00000 -0.01346 0.03210 0.00000 0.00000
|
|
223 15D 0 -0.06399 0.00000 0.00000 -0.75655 -0.29391
|
|
224 15D+1 0.00000 -0.23400 -0.20656 0.00000 0.00000
|
|
225 15D-1 0.35907 0.00000 0.00000 -0.17493 -0.49842
|
|
226 15D+2 -0.51633 0.00000 0.00000 -0.49421 -0.51920
|
|
227 15D-2 0.00000 0.11980 0.20197 0.00000 0.00000
|
|
228 16F 0 0.50574 0.00000 0.00000 -0.21707 0.48252
|
|
229 16F+1 0.00000 -0.40624 -0.61337 0.00000 0.00000
|
|
230 16F-1 0.28527 0.00000 0.00000 -0.05105 0.37008
|
|
231 16F+2 0.08974 0.00000 0.00000 -0.05124 0.00464
|
|
232 16F-2 0.00000 -0.50935 -0.29412 0.00000 0.00000
|
|
233 16F+3 0.00000 -0.42671 -0.25270 0.00000 0.00000
|
|
234 16F-3 -0.50649 0.00000 0.00000 0.24610 -0.34937
|
|
235 17F 0 -0.39935 0.00000 0.00000 0.19018 -0.40325
|
|
236 17F+1 0.00000 0.33215 0.50113 0.00000 0.00000
|
|
237 17F-1 -0.22316 0.00000 0.00000 0.06378 -0.29789
|
|
238 17F+2 -0.07265 0.00000 0.00000 0.04822 0.00267
|
|
239 17F-2 0.00000 0.41245 0.24370 0.00000 0.00000
|
|
240 17F+3 0.00000 0.34797 0.21197 0.00000 0.00000
|
|
241 17F-3 0.39876 0.00000 0.00000 -0.18685 0.31576
|
|
242 18F 0 0.00411 0.00000 0.00000 -0.30684 0.32057
|
|
243 18F+1 0.00000 -0.26432 -0.40203 0.00000 0.00000
|
|
244 18F-1 0.00656 0.00000 0.00000 -0.55643 -0.23404
|
|
245 18F+2 -0.20257 0.00000 0.00000 -0.06256 0.13670
|
|
246 18F-2 0.00000 -0.27791 -0.20740 0.00000 0.00000
|
|
247 18F+3 0.00000 -0.27420 -0.24663 0.00000 0.00000
|
|
248 18F-3 -0.44840 0.00000 0.00000 -0.15819 -0.44929
|
|
249 19G 0 0.01499 0.00000 0.00000 -0.18199 -0.30423
|
|
250 19G+1 0.00000 0.06168 0.14718 0.00000 0.00000
|
|
251 19G-1 0.17760 0.00000 0.00000 0.62541 -0.11991
|
|
252 19G+2 -0.04129 0.00000 0.00000 -0.39939 -0.29730
|
|
253 19G-2 0.00000 0.36919 0.48011 0.00000 0.00000
|
|
254 19G+3 0.00000 -0.12031 -0.07907 0.00000 0.00000
|
|
255 19G-3 0.28252 0.00000 0.00000 0.14070 0.03603
|
|
256 19G+4 -0.36087 0.00000 0.00000 -0.12529 -0.38349
|
|
257 19G-4 0.00000 0.31676 0.24526 0.00000 0.00000
|
|
258 20G 0 -0.01785 0.00000 0.00000 0.14788 0.24701
|
|
259 20G+1 0.00000 -0.04498 -0.09249 0.00000 0.00000
|
|
260 20G-1 -0.16497 0.00000 0.00000 -0.45185 0.03739
|
|
261 20G+2 0.02763 0.00000 0.00000 0.30856 0.26366
|
|
262 20G-2 0.00000 -0.23474 -0.30611 0.00000 0.00000
|
|
263 20G+3 0.00000 0.06800 0.05034 0.00000 0.00000
|
|
264 20G-3 -0.21006 0.00000 0.00000 -0.10736 -0.02286
|
|
265 20G+4 0.24208 0.00000 0.00000 0.12159 0.28401
|
|
266 20G-4 0.00000 -0.20399 -0.16539 0.00000 0.00000
|
|
267 21H 0 0.02703 0.00000 0.00000 0.07773 0.04624
|
|
268 21H+1 0.00000 0.00402 0.01361 0.00000 0.00000
|
|
269 21H-1 -0.03086 0.00000 0.00000 -0.00184 0.05114
|
|
270 21H+2 0.04320 0.00000 0.00000 0.09858 0.04737
|
|
271 21H-2 0.00000 -0.02889 -0.02372 0.00000 0.00000
|
|
272 21H+3 0.00000 0.03639 0.04238 0.00000 0.00000
|
|
273 21H-3 -0.00812 0.00000 0.00000 0.03808 0.04842
|
|
274 21H+4 0.04513 0.00000 0.00000 0.03297 0.02262
|
|
275 21H-4 0.00000 -0.00705 -0.00203 0.00000 0.00000
|
|
276 21H+5 0.00000 0.03500 0.02674 0.00000 0.00000
|
|
277 21H-5 0.03563 0.00000 0.00000 0.02559 0.04717
|
|
256 257 258 259 260
|
|
(B1)--V (A2)--V (B2)--V (A1)--V (A1)--V
|
|
Eigenvalues -- 19.61025 19.61861 19.64008 19.88565 20.07573
|
|
1 1 S 1S 0.00000 0.00000 0.00000 0.00399 -0.00693
|
|
2 2S 0.00000 0.00000 0.00000 -0.00073 0.05825
|
|
3 3S 0.00000 0.00000 0.00000 0.10635 -0.37041
|
|
4 4S 0.00000 0.00000 0.00000 0.35865 -1.14119
|
|
5 5S 0.00000 0.00000 0.00000 -0.05384 -1.35233
|
|
6 6S 0.00000 0.00000 0.00000 -0.56229 4.22977
|
|
7 7S 0.00000 0.00000 0.00000 0.07713 0.42124
|
|
8 8PX 0.03374 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00425 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.02409 -0.04399
|
|
11 9PX 0.03835 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.01096 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00740 -0.00438
|
|
14 10PX -0.11012 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.02799 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 -0.22347 0.69635
|
|
17 11PX 0.57735 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 -0.05544 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.31399 -1.32356
|
|
20 12PX 0.79384 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 1.14705 0.00000 0.00000
|
|
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23 13PX 0.00514 0.00000 0.00000 0.00000 0.00000
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24 13PY 0.00000 0.00000 0.01010 0.00000 0.00000
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25 13PZ 0.00000 0.00000 0.00000 -0.06954 0.07409
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27 14D+1 -0.30983 0.00000 0.00000 0.00000 0.00000
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28 14D-1 0.00000 0.00000 0.37522 0.00000 0.00000
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29 14D+2 0.00000 0.00000 0.00000 0.26240 -0.81747
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30 14D-2 0.00000 -0.49204 0.00000 0.00000 0.00000
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32 15D+1 -0.35128 0.00000 0.00000 0.00000 0.00000
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33 15D-1 0.00000 0.00000 0.89996 0.00000 0.00000
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34 15D+2 0.00000 0.00000 0.00000 0.20435 -1.73692
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35 15D-2 0.00000 -0.53949 0.00000 0.00000 0.00000
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37 16D+1 0.01357 0.00000 0.00000 0.00000 0.00000
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38 16D-1 0.00000 0.00000 -0.11569 0.00000 0.00000
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39 16D+2 0.00000 0.00000 0.00000 0.10715 0.29624
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48 18F-1 0.00000 0.00000 -0.56325 0.00000 0.00000
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49 18F+2 0.00000 0.00000 0.00000 -0.14396 0.34578
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50 18F-2 0.00000 0.24043 0.00000 0.00000 0.00000
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51 18F+3 -0.22099 0.00000 0.00000 0.00000 0.00000
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52 18F-3 0.00000 0.00000 -0.31956 0.00000 0.00000
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53 19F 0 0.00000 0.00000 0.00000 -0.07853 0.59848
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54 19F+1 -0.00815 0.00000 0.00000 0.00000 0.00000
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55 19F-1 0.00000 0.00000 -0.65257 0.00000 0.00000
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56 19F+2 0.00000 0.00000 0.00000 -0.24657 1.03306
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57 19F-2 0.00000 0.13410 0.00000 0.00000 0.00000
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58 19F+3 -0.16139 0.00000 0.00000 0.00000 0.00000
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59 19F-3 0.00000 0.00000 -0.16730 0.00000 0.00000
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60 20F 0 0.00000 0.00000 0.00000 -0.04994 0.12251
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61 20F+1 0.01092 0.00000 0.00000 0.00000 0.00000
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62 20F-1 0.00000 0.00000 -0.07376 0.00000 0.00000
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63 20F+2 0.00000 0.00000 0.00000 -0.07076 0.20631
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64 20F-2 0.00000 0.05728 0.00000 0.00000 0.00000
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65 20F+3 -0.06004 0.00000 0.00000 0.00000 0.00000
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66 20F-3 0.00000 0.00000 -0.01486 0.00000 0.00000
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67 21G 0 0.00000 0.00000 0.00000 0.28082 -0.04629
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68 21G+1 -0.01123 0.00000 0.00000 0.00000 0.00000
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69 21G-1 0.00000 0.00000 0.19120 0.00000 0.00000
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70 21G+2 0.00000 0.00000 0.00000 0.27288 -0.07866
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71 21G-2 0.00000 -0.06210 0.00000 0.00000 0.00000
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72 21G+3 0.00218 0.00000 0.00000 0.00000 0.00000
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73 21G-3 0.00000 0.00000 0.04252 0.00000 0.00000
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74 21G+4 0.00000 0.00000 0.00000 0.10478 0.26741
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75 21G-4 0.00000 -0.04001 0.00000 0.00000 0.00000
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76 22G 0 0.00000 0.00000 0.00000 0.12090 -0.15261
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77 22G+1 -0.00052 0.00000 0.00000 0.00000 0.00000
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78 22G-1 0.00000 0.00000 0.00823 0.00000 0.00000
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79 22G+2 0.00000 0.00000 0.00000 0.21714 -0.15364
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80 22G-2 0.00000 0.01069 0.00000 0.00000 0.00000
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81 22G+3 -0.04799 0.00000 0.00000 0.00000 0.00000
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82 22G-3 0.00000 0.00000 -0.04701 0.00000 0.00000
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83 22G+4 0.00000 0.00000 0.00000 0.02267 0.25279
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84 22G-4 0.00000 -0.05037 0.00000 0.00000 0.00000
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85 23H 0 0.00000 0.00000 0.00000 -0.25380 -0.09291
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86 23H+1 0.04459 0.00000 0.00000 0.00000 0.00000
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87 23H-1 0.00000 0.00000 -0.02651 0.00000 0.00000
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88 23H+2 0.00000 0.00000 0.00000 -0.27391 -0.14282
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89 23H-2 0.00000 0.05923 0.00000 0.00000 0.00000
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90 23H+3 0.11304 0.00000 0.00000 0.00000 0.00000
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91 23H-3 0.00000 0.00000 -0.04772 0.00000 0.00000
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92 23H+4 0.00000 0.00000 0.00000 -0.02668 -0.23944
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93 23H-4 0.00000 0.17690 0.00000 0.00000 0.00000
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94 23H+5 -0.09184 0.00000 0.00000 0.00000 0.00000
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95 23H-5 0.00000 0.00000 -0.04344 0.00000 0.00000
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96 2 O 1S 0.00000 0.00000 0.00119 0.00448 -0.01474
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97 2S 0.00000 0.00000 -0.00004 -0.00379 0.03194
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98 3S 0.00000 0.00000 0.00866 -0.00218 0.12660
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99 4S 0.00000 0.00000 -0.10833 -0.19847 0.51732
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100 5S 0.00000 0.00000 0.14214 0.87925 -2.94184
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101 6S 0.00000 0.00000 -0.18338 -0.24186 -0.29850
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102 7PX 0.09149 -0.08893 0.00000 0.00000 0.00000
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103 7PY 0.00000 0.00000 -0.01070 -0.20561 0.29374
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104 7PZ 0.00000 0.00000 0.07845 -0.06861 -0.22610
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105 8PX -0.22525 0.22192 0.00000 0.00000 0.00000
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|
106 8PY 0.00000 0.00000 0.02764 0.51448 -0.80617
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107 8PZ 0.00000 0.00000 -0.19440 0.17871 0.61400
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108 9PX 0.43774 -0.43637 0.00000 0.00000 0.00000
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|
109 9PY 0.00000 0.00000 0.04077 -0.86466 1.63313
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|
110 9PZ 0.00000 0.00000 0.40240 -0.34653 -1.22384
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111 10PX -0.76819 0.74214 0.00000 0.00000 0.00000
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112 10PY 0.00000 0.00000 -0.69143 0.24804 0.42717
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113 10PZ 0.00000 0.00000 -1.13887 0.34989 -0.07147
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114 11PX -0.10914 0.10721 0.00000 0.00000 0.00000
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115 11PY 0.00000 0.00000 -0.04705 0.08568 -0.02583
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116 11PZ 0.00000 0.00000 -0.15456 0.05248 0.00563
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117 12D 0 0.00000 0.00000 0.00765 0.10730 -0.00368
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118 12D+1 -0.00950 0.03139 0.00000 0.00000 0.00000
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119 12D-1 0.00000 0.00000 0.00134 -0.00303 -0.16519
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120 12D+2 0.00000 0.00000 0.03099 0.10711 -0.11901
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121 12D-2 0.04190 -0.02474 0.00000 0.00000 0.00000
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122 13D 0 0.00000 0.00000 -0.00004 -0.00827 0.00142
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123 13D+1 -0.00218 -0.00366 0.00000 0.00000 0.00000
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124 13D-1 0.00000 0.00000 0.00635 -0.00565 -0.00375
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125 13D+2 0.00000 0.00000 -0.00204 -0.00496 -0.00061
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126 13D-2 -0.00425 -0.00404 0.00000 0.00000 0.00000
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127 14D 0 0.00000 0.00000 0.03328 -0.33579 0.00362
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128 14D+1 0.07292 -0.10543 0.00000 0.00000 0.00000
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129 14D-1 0.00000 0.00000 -0.06875 0.08693 0.72420
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130 14D+2 0.00000 0.00000 -0.04956 -0.32829 0.49835
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131 14D-2 -0.15774 0.15301 0.00000 0.00000 0.00000
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132 15D 0 0.00000 0.00000 -0.81656 0.18294 0.02925
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133 15D+1 -0.32851 0.28774 0.00000 0.00000 0.00000
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134 15D-1 0.00000 0.00000 0.45667 -0.23424 -0.26598
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135 15D+2 0.00000 0.00000 -0.48003 0.26897 -0.04433
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136 15D-2 0.57665 -0.56587 0.00000 0.00000 0.00000
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137 16F 0 0.00000 0.00000 -0.12765 0.06249 -0.38308
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138 16F+1 -0.04218 0.01499 0.00000 0.00000 0.00000
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139 16F-1 0.00000 0.00000 0.71450 -0.76508 -0.30309
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140 16F+2 0.00000 0.00000 0.17010 -0.00256 -0.70195
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|
141 16F-2 0.54143 -0.63408 0.00000 0.00000 0.00000
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|
142 16F+3 0.68196 -0.60093 0.00000 0.00000 0.00000
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|
143 16F-3 0.00000 0.00000 0.23234 -0.54106 0.36054
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|
144 17F 0 0.00000 0.00000 0.11300 -0.05825 0.39370
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|
145 17F+1 0.04013 -0.01381 0.00000 0.00000 0.00000
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|
146 17F-1 0.00000 0.00000 -0.65038 0.73132 0.31525
|
|
147 17F+2 0.00000 0.00000 -0.15441 0.01442 0.72288
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|
148 17F-2 -0.48728 0.56728 0.00000 0.00000 0.00000
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|
149 17F+3 -0.60952 0.54532 0.00000 0.00000 0.00000
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|
150 17F-3 0.00000 0.00000 -0.21044 0.51657 -0.36814
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|
151 18F 0 0.00000 0.00000 -0.11581 -0.05497 -0.15696
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|
152 18F+1 -0.05414 -0.01475 0.00000 0.00000 0.00000
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|
153 18F-1 0.00000 0.00000 0.71163 -0.28791 -0.11981
|
|
154 18F+2 0.00000 0.00000 0.10679 -0.08532 -0.25697
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|
155 18F-2 0.38765 -0.38787 0.00000 0.00000 0.00000
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|
156 18F+3 0.44458 -0.42886 0.00000 0.00000 0.00000
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|
157 18F-3 0.00000 0.00000 0.29220 -0.23932 0.06685
|
|
158 19G 0 0.00000 0.00000 -0.28048 0.04088 0.06183
|
|
159 19G+1 -0.04615 0.06653 0.00000 0.00000 0.00000
|
|
160 19G-1 0.00000 0.00000 -0.23878 0.02191 -0.06689
|
|
161 19G+2 0.00000 0.00000 -0.35497 0.15751 0.10180
|
|
162 19G-2 -0.12465 0.03246 0.00000 0.00000 0.00000
|
|
163 19G+3 -0.28399 0.29409 0.00000 0.00000 0.00000
|
|
164 19G-3 0.00000 0.00000 -0.00312 -0.04654 -0.09694
|
|
165 19G+4 0.00000 0.00000 -0.13741 0.13196 0.01150
|
|
166 19G-4 0.24817 -0.25878 0.00000 0.00000 0.00000
|
|
167 20G 0 0.00000 0.00000 0.19847 0.01682 -0.00069
|
|
168 20G+1 0.02579 -0.03976 0.00000 0.00000 0.00000
|
|
169 20G-1 0.00000 0.00000 0.16713 0.04056 0.01655
|
|
170 20G+2 0.00000 0.00000 0.24996 -0.04854 -0.02133
|
|
171 20G-2 0.08587 -0.00805 0.00000 0.00000 0.00000
|
|
172 20G+3 0.17558 -0.17229 0.00000 0.00000 0.00000
|
|
173 20G-3 0.00000 0.00000 0.01024 0.05835 -0.00911
|
|
174 20G+4 0.00000 0.00000 0.10516 -0.04740 -0.05693
|
|
175 20G-4 -0.14753 0.16249 0.00000 0.00000 0.00000
|
|
176 21H 0 0.00000 0.00000 0.02911 0.04396 0.00663
|
|
177 21H+1 0.00983 0.00968 0.00000 0.00000 0.00000
|
|
178 21H-1 0.00000 0.00000 -0.02731 -0.02664 -0.02452
|
|
179 21H+2 0.00000 0.00000 0.02682 0.03969 -0.00925
|
|
180 21H-2 0.00623 0.00489 0.00000 0.00000 0.00000
|
|
181 21H+3 0.01659 0.00736 0.00000 0.00000 0.00000
|
|
182 21H-3 0.00000 0.00000 -0.02035 -0.00510 -0.01853
|
|
183 21H+4 0.00000 0.00000 0.00718 0.02742 -0.04090
|
|
184 21H-4 -0.00997 0.01201 0.00000 0.00000 0.00000
|
|
185 21H+5 -0.00665 0.01362 0.00000 0.00000 0.00000
|
|
186 21H-5 0.00000 0.00000 -0.00962 -0.00796 0.03305
|
|
187 3 O 1S 0.00000 0.00000 -0.00119 0.00448 -0.01474
|
|
188 2S 0.00000 0.00000 0.00004 -0.00379 0.03194
|
|
189 3S 0.00000 0.00000 -0.00866 -0.00218 0.12660
|
|
190 4S 0.00000 0.00000 0.10833 -0.19847 0.51732
|
|
191 5S 0.00000 0.00000 -0.14214 0.87925 -2.94184
|
|
192 6S 0.00000 0.00000 0.18338 -0.24186 -0.29850
|
|
193 7PX 0.09149 0.08893 0.00000 0.00000 0.00000
|
|
194 7PY 0.00000 0.00000 -0.01070 0.20561 -0.29374
|
|
195 7PZ 0.00000 0.00000 -0.07845 -0.06861 -0.22610
|
|
196 8PX -0.22525 -0.22192 0.00000 0.00000 0.00000
|
|
197 8PY 0.00000 0.00000 0.02764 -0.51448 0.80617
|
|
198 8PZ 0.00000 0.00000 0.19440 0.17871 0.61400
|
|
199 9PX 0.43774 0.43637 0.00000 0.00000 0.00000
|
|
200 9PY 0.00000 0.00000 0.04077 0.86466 -1.63313
|
|
201 9PZ 0.00000 0.00000 -0.40240 -0.34653 -1.22384
|
|
202 10PX -0.76819 -0.74214 0.00000 0.00000 0.00000
|
|
203 10PY 0.00000 0.00000 -0.69143 -0.24804 -0.42717
|
|
204 10PZ 0.00000 0.00000 1.13887 0.34989 -0.07147
|
|
205 11PX -0.10914 -0.10721 0.00000 0.00000 0.00000
|
|
206 11PY 0.00000 0.00000 -0.04705 -0.08568 0.02583
|
|
207 11PZ 0.00000 0.00000 0.15456 0.05248 0.00563
|
|
208 12D 0 0.00000 0.00000 -0.00765 0.10730 -0.00368
|
|
209 12D+1 -0.00950 -0.03139 0.00000 0.00000 0.00000
|
|
210 12D-1 0.00000 0.00000 0.00134 0.00303 0.16519
|
|
211 12D+2 0.00000 0.00000 -0.03099 0.10711 -0.11901
|
|
212 12D-2 -0.04190 -0.02474 0.00000 0.00000 0.00000
|
|
213 13D 0 0.00000 0.00000 0.00004 -0.00827 0.00142
|
|
214 13D+1 -0.00218 0.00366 0.00000 0.00000 0.00000
|
|
215 13D-1 0.00000 0.00000 0.00635 0.00565 0.00375
|
|
216 13D+2 0.00000 0.00000 0.00204 -0.00496 -0.00061
|
|
217 13D-2 0.00425 -0.00404 0.00000 0.00000 0.00000
|
|
218 14D 0 0.00000 0.00000 -0.03328 -0.33579 0.00362
|
|
219 14D+1 0.07292 0.10543 0.00000 0.00000 0.00000
|
|
220 14D-1 0.00000 0.00000 -0.06875 -0.08693 -0.72420
|
|
221 14D+2 0.00000 0.00000 0.04956 -0.32829 0.49835
|
|
222 14D-2 0.15774 0.15301 0.00000 0.00000 0.00000
|
|
223 15D 0 0.00000 0.00000 0.81656 0.18294 0.02925
|
|
224 15D+1 -0.32851 -0.28774 0.00000 0.00000 0.00000
|
|
225 15D-1 0.00000 0.00000 0.45667 0.23424 0.26598
|
|
226 15D+2 0.00000 0.00000 0.48003 0.26897 -0.04433
|
|
227 15D-2 -0.57665 -0.56587 0.00000 0.00000 0.00000
|
|
228 16F 0 0.00000 0.00000 0.12765 0.06249 -0.38308
|
|
229 16F+1 -0.04218 -0.01499 0.00000 0.00000 0.00000
|
|
230 16F-1 0.00000 0.00000 0.71450 0.76508 0.30309
|
|
231 16F+2 0.00000 0.00000 -0.17010 -0.00256 -0.70195
|
|
232 16F-2 -0.54143 -0.63408 0.00000 0.00000 0.00000
|
|
233 16F+3 0.68196 0.60093 0.00000 0.00000 0.00000
|
|
234 16F-3 0.00000 0.00000 0.23234 0.54106 -0.36054
|
|
235 17F 0 0.00000 0.00000 -0.11300 -0.05825 0.39370
|
|
236 17F+1 0.04013 0.01381 0.00000 0.00000 0.00000
|
|
237 17F-1 0.00000 0.00000 -0.65038 -0.73132 -0.31525
|
|
238 17F+2 0.00000 0.00000 0.15441 0.01442 0.72288
|
|
239 17F-2 0.48728 0.56728 0.00000 0.00000 0.00000
|
|
240 17F+3 -0.60952 -0.54532 0.00000 0.00000 0.00000
|
|
241 17F-3 0.00000 0.00000 -0.21044 -0.51657 0.36814
|
|
242 18F 0 0.00000 0.00000 0.11581 -0.05497 -0.15696
|
|
243 18F+1 -0.05414 0.01475 0.00000 0.00000 0.00000
|
|
244 18F-1 0.00000 0.00000 0.71163 0.28791 0.11981
|
|
245 18F+2 0.00000 0.00000 -0.10679 -0.08532 -0.25697
|
|
246 18F-2 -0.38765 -0.38787 0.00000 0.00000 0.00000
|
|
247 18F+3 0.44458 0.42886 0.00000 0.00000 0.00000
|
|
248 18F-3 0.00000 0.00000 0.29220 0.23932 -0.06685
|
|
249 19G 0 0.00000 0.00000 0.28048 0.04088 0.06183
|
|
250 19G+1 -0.04615 -0.06653 0.00000 0.00000 0.00000
|
|
251 19G-1 0.00000 0.00000 -0.23878 -0.02191 0.06689
|
|
252 19G+2 0.00000 0.00000 0.35497 0.15751 0.10180
|
|
253 19G-2 0.12465 0.03246 0.00000 0.00000 0.00000
|
|
254 19G+3 -0.28399 -0.29409 0.00000 0.00000 0.00000
|
|
255 19G-3 0.00000 0.00000 -0.00312 0.04654 0.09694
|
|
256 19G+4 0.00000 0.00000 0.13741 0.13196 0.01150
|
|
257 19G-4 -0.24817 -0.25878 0.00000 0.00000 0.00000
|
|
258 20G 0 0.00000 0.00000 -0.19847 0.01682 -0.00069
|
|
259 20G+1 0.02579 0.03976 0.00000 0.00000 0.00000
|
|
260 20G-1 0.00000 0.00000 0.16713 -0.04056 -0.01655
|
|
261 20G+2 0.00000 0.00000 -0.24996 -0.04854 -0.02133
|
|
262 20G-2 -0.08587 -0.00805 0.00000 0.00000 0.00000
|
|
263 20G+3 0.17558 0.17229 0.00000 0.00000 0.00000
|
|
264 20G-3 0.00000 0.00000 0.01024 -0.05835 0.00911
|
|
265 20G+4 0.00000 0.00000 -0.10516 -0.04740 -0.05693
|
|
266 20G-4 0.14753 0.16249 0.00000 0.00000 0.00000
|
|
267 21H 0 0.00000 0.00000 -0.02911 0.04396 0.00663
|
|
268 21H+1 0.00983 -0.00968 0.00000 0.00000 0.00000
|
|
269 21H-1 0.00000 0.00000 -0.02731 0.02664 0.02452
|
|
270 21H+2 0.00000 0.00000 -0.02682 0.03969 -0.00925
|
|
271 21H-2 -0.00623 0.00489 0.00000 0.00000 0.00000
|
|
272 21H+3 0.01659 -0.00736 0.00000 0.00000 0.00000
|
|
273 21H-3 0.00000 0.00000 -0.02035 0.00510 0.01853
|
|
274 21H+4 0.00000 0.00000 -0.00718 0.02742 -0.04090
|
|
275 21H-4 0.00997 0.01201 0.00000 0.00000 0.00000
|
|
276 21H+5 -0.00665 -0.01362 0.00000 0.00000 0.00000
|
|
277 21H-5 0.00000 0.00000 -0.00962 0.00796 -0.03305
|
|
261 262 263 264 265
|
|
(B2)--V (A1)--V (A2)--V (B1)--V (B2)--V
|
|
Eigenvalues -- 20.32550 22.01414 22.01626 22.04505 22.11769
|
|
1 1 S 1S 0.00000 0.00048 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.00081 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.01983 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.10220 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 -0.17453 0.00000 0.00000 0.00000
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271 21H-2 0.00000 0.00000 0.00453 -0.01910 0.00000
|
|
272 21H+3 0.00000 0.00000 -0.01977 0.01594 0.00000
|
|
273 21H-3 -0.04457 -0.00150 0.00000 0.00000 0.00116
|
|
274 21H+4 0.03130 0.01058 0.00000 0.00000 0.00570
|
|
275 21H-4 0.00000 0.00000 -0.00316 -0.00294 0.00000
|
|
276 21H+5 0.00000 0.00000 -0.01106 0.00892 0.00000
|
|
277 21H-5 0.00195 0.01224 0.00000 0.00000 0.01234
|
|
266 267 268 269 270
|
|
(B1)--V (A1)--V (A2)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 22.59914 22.74772 22.80263 22.99396 23.25137
|
|
1 1 S 1S 0.00000 0.01103 0.00000 0.00000 0.00439
|
|
2 2S 0.00000 0.07246 0.00000 0.00000 0.10736
|
|
3 3S 0.00000 -0.02199 0.00000 0.00000 -0.44037
|
|
4 4S 0.00000 -0.31685 0.00000 0.00000 -2.47264
|
|
5 5S 0.00000 -0.76915 0.00000 0.00000 1.37514
|
|
6 6S 0.00000 3.27010 0.00000 0.00000 8.45000
|
|
7 7S 0.00000 0.63255 0.00000 0.00000 1.84995
|
|
8 8PX -0.52312 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 -0.05402 0.00000
|
|
10 8PZ 0.00000 0.24127 0.00000 0.00000 0.10079
|
|
11 9PX -0.64232 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 -0.06623 0.00000
|
|
13 9PZ 0.00000 0.29640 0.00000 0.00000 0.16271
|
|
14 10PX -0.09710 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.03427 0.00000
|
|
16 10PZ 0.00000 0.06654 0.00000 0.00000 1.00129
|
|
17 11PX -0.51426 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 -0.04709 0.00000
|
|
19 11PZ 0.00000 0.10443 0.00000 0.00000 -3.53663
|
|
20 12PX -0.51313 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 -1.14976 0.00000
|
|
22 12PZ 0.00000 -0.38773 0.00000 0.00000 -2.81969
|
|
23 13PX 0.16969 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.14098 0.00000
|
|
25 13PZ 0.00000 -0.12472 0.00000 0.00000 -0.17999
|
|
26 14D 0 0.00000 -0.38051 0.00000 0.00000 0.08911
|
|
27 14D+1 0.06095 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 -0.34050 0.00000
|
|
29 14D+2 0.00000 -0.71568 0.00000 0.00000 -1.03256
|
|
30 14D-2 0.00000 0.00000 0.55070 0.00000 0.00000
|
|
31 15D 0 0.00000 -1.57330 0.00000 0.00000 0.03525
|
|
32 15D+1 0.65011 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 -1.55687 0.00000
|
|
34 15D+2 0.00000 -1.70019 0.00000 0.00000 -2.09996
|
|
35 15D-2 0.00000 0.00000 1.83718 0.00000 0.00000
|
|
36 16D 0 0.00000 0.39415 0.00000 0.00000 -0.15073
|
|
37 16D+1 -0.15529 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.46563 0.00000
|
|
39 16D+2 0.00000 0.41576 0.00000 0.00000 -0.21439
|
|
40 16D-2 0.00000 0.00000 -0.49597 0.00000 0.00000
|
|
41 17D 0 0.00000 -0.05959 0.00000 0.00000 0.05249
|
|
42 17D+1 0.01925 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 -0.10346 0.00000
|
|
44 17D+2 0.00000 -0.07098 0.00000 0.00000 0.17783
|
|
45 17D-2 0.00000 0.00000 0.09342 0.00000 0.00000
|
|
46 18F 0 0.00000 0.07696 0.00000 0.00000 0.14692
|
|
47 18F+1 0.00366 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.51082 0.00000
|
|
49 18F+2 0.00000 0.10892 0.00000 0.00000 0.35140
|
|
50 18F-2 0.00000 0.00000 -0.21547 0.00000 0.00000
|
|
51 18F+3 0.05230 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.26685 0.00000
|
|
53 19F 0 0.00000 0.50195 0.00000 0.00000 0.51627
|
|
54 19F+1 -0.05998 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 1.78457 0.00000
|
|
56 19F+2 0.00000 0.26136 0.00000 0.00000 1.02566
|
|
57 19F-2 0.00000 0.00000 -1.11553 0.00000 0.00000
|
|
58 19F+3 0.71080 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.57595 0.00000
|
|
60 20F 0 0.00000 0.00116 0.00000 0.00000 0.23849
|
|
61 20F+1 -0.00495 0.00000 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 -0.12894 0.00000
|
|
63 20F+2 0.00000 -0.00300 0.00000 0.00000 0.40556
|
|
64 20F-2 0.00000 0.00000 0.02997 0.00000 0.00000
|
|
65 20F+3 0.01537 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 -0.03836 0.00000
|
|
67 21G 0 0.00000 0.21821 0.00000 0.00000 -0.19931
|
|
68 21G+1 -0.07265 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 -0.57647 0.00000
|
|
70 21G+2 0.00000 0.35558 0.00000 0.00000 -0.27231
|
|
71 21G-2 0.00000 0.00000 0.18937 0.00000 0.00000
|
|
72 21G+3 -0.30164 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 -0.03257 0.00000
|
|
74 21G+4 0.00000 0.28349 0.00000 0.00000 0.03644
|
|
75 21G-4 0.00000 0.00000 -0.41234 0.00000 0.00000
|
|
76 22G 0 0.00000 0.13943 0.00000 0.00000 -0.17879
|
|
77 22G+1 -0.04459 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 -0.15324 0.00000
|
|
79 22G+2 0.00000 0.25823 0.00000 0.00000 -0.22221
|
|
80 22G-2 0.00000 0.00000 0.09847 0.00000 0.00000
|
|
81 22G+3 -0.23397 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.04805 0.00000
|
|
83 22G+4 0.00000 0.17816 0.00000 0.00000 0.14741
|
|
84 22G-4 0.00000 0.00000 -0.25803 0.00000 0.00000
|
|
85 23H 0 0.00000 -0.21841 0.00000 0.00000 0.06453
|
|
86 23H+1 0.04103 0.00000 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 -0.08208 0.00000
|
|
88 23H+2 0.00000 -0.27361 0.00000 0.00000 0.05974
|
|
89 23H-2 0.00000 0.00000 0.04741 0.00000 0.00000
|
|
90 23H+3 0.09972 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 -0.22222 0.00000
|
|
92 23H+4 0.00000 -0.09477 0.00000 0.00000 -0.06221
|
|
93 23H-4 0.00000 0.00000 0.30103 0.00000 0.00000
|
|
94 23H+5 -0.12894 0.00000 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 -0.09572 0.00000
|
|
96 2 O 1S 0.00000 0.00232 0.00000 -0.00050 0.01920
|
|
97 2S 0.00000 -0.00830 0.00000 0.00161 -0.07501
|
|
98 3S 0.00000 -0.07355 0.00000 0.00377 -0.59287
|
|
99 4S 0.00000 0.44226 0.00000 0.10706 2.13344
|
|
100 5S 0.00000 -1.27525 0.00000 -0.16847 -3.85494
|
|
101 6S 0.00000 -1.06998 0.00000 0.08589 -3.40244
|
|
102 7PX 0.07664 0.00000 -0.10381 0.00000 0.00000
|
|
103 7PY 0.00000 -0.00902 0.00000 0.06736 0.25146
|
|
104 7PZ 0.00000 -0.11451 0.00000 0.08913 -0.11669
|
|
105 8PX -0.20524 0.00000 0.28163 0.00000 0.00000
|
|
106 8PY 0.00000 -0.00717 0.00000 -0.20036 -0.71885
|
|
107 8PZ 0.00000 0.33763 0.00000 -0.22712 0.33333
|
|
108 9PX 0.25707 0.00000 -0.33027 0.00000 0.00000
|
|
109 9PY 0.00000 0.19400 0.00000 0.29832 0.96258
|
|
110 9PZ 0.00000 -0.55552 0.00000 0.20141 -0.45637
|
|
111 10PX 0.54891 0.00000 -1.07060 0.00000 0.00000
|
|
112 10PY 0.00000 0.41176 0.00000 0.85895 3.30836
|
|
113 10PZ 0.00000 -1.19655 0.00000 1.27296 -1.47286
|
|
114 11PX -0.10893 0.00000 0.00815 0.00000 0.00000
|
|
115 11PY 0.00000 0.10733 0.00000 -0.08604 0.32509
|
|
116 11PZ 0.00000 -0.01712 0.00000 -0.00671 -0.11821
|
|
117 12D 0 0.00000 -0.81647 0.00000 0.79756 0.28733
|
|
118 12D+1 0.56880 0.00000 -0.54242 0.00000 0.00000
|
|
119 12D-1 0.00000 0.66806 0.00000 -0.62967 0.77465
|
|
120 12D+2 0.00000 -0.36369 0.00000 0.52886 0.77248
|
|
121 12D-2 -0.93144 0.00000 0.99612 0.00000 0.00000
|
|
122 13D 0 0.00000 0.97822 0.00000 -0.98723 -0.38053
|
|
123 13D+1 -0.65678 0.00000 0.65655 0.00000 0.00000
|
|
124 13D-1 0.00000 -0.81617 0.00000 0.76707 -1.02712
|
|
125 13D+2 0.00000 0.42690 0.00000 -0.65702 -1.03288
|
|
126 13D-2 1.07895 0.00000 -1.20072 0.00000 0.00000
|
|
127 14D 0 0.00000 -0.88910 0.00000 0.96608 0.43367
|
|
128 14D+1 0.53808 0.00000 -0.61406 0.00000 0.00000
|
|
129 14D-1 0.00000 0.90511 0.00000 -0.64907 1.17934
|
|
130 14D+2 0.00000 -0.28133 0.00000 0.69305 1.20728
|
|
131 14D-2 -0.89550 0.00000 1.10423 0.00000 0.00000
|
|
132 15D 0 0.00000 -0.23148 0.00000 0.57593 0.28984
|
|
133 15D+1 0.05360 0.00000 -0.24828 0.00000 0.00000
|
|
134 15D-1 0.00000 0.28181 0.00000 -0.31031 0.64127
|
|
135 15D+2 0.00000 0.01479 0.00000 0.36274 0.77360
|
|
136 15D-2 -0.08196 0.00000 0.42031 0.00000 0.00000
|
|
137 16F 0 0.00000 -0.00536 0.00000 -0.01912 -0.09775
|
|
138 16F+1 -0.00606 0.00000 0.01502 0.00000 0.00000
|
|
139 16F-1 0.00000 -0.16878 0.00000 0.08691 0.01088
|
|
140 16F+2 0.00000 -0.05338 0.00000 0.03516 -0.15173
|
|
141 16F-2 0.08031 0.00000 -0.09843 0.00000 0.00000
|
|
142 16F+3 0.09953 0.00000 -0.08921 0.00000 0.00000
|
|
143 16F-3 0.00000 -0.04657 0.00000 0.03583 0.13122
|
|
144 17F 0 0.00000 0.02287 0.00000 0.03442 0.12352
|
|
145 17F+1 0.00636 0.00000 -0.01865 0.00000 0.00000
|
|
146 17F-1 0.00000 0.21329 0.00000 -0.08637 -0.01403
|
|
147 17F+2 0.00000 0.08963 0.00000 -0.02463 0.19299
|
|
148 17F-2 -0.08848 0.00000 0.11573 0.00000 0.00000
|
|
149 17F+3 -0.11412 0.00000 0.10129 0.00000 0.00000
|
|
150 17F-3 0.00000 0.04502 0.00000 -0.04594 -0.16924
|
|
151 18F 0 0.00000 -0.06221 0.00000 0.06820 0.28897
|
|
152 18F+1 0.02302 0.00000 -0.03022 0.00000 0.00000
|
|
153 18F-1 0.00000 0.41825 0.00000 -0.61515 -0.06051
|
|
154 18F+2 0.00000 0.10781 0.00000 -0.08711 0.40906
|
|
155 18F-2 -0.22172 0.00000 0.37057 0.00000 0.00000
|
|
156 18F+3 -0.20326 0.00000 0.41752 0.00000 0.00000
|
|
157 18F-3 0.00000 0.12746 0.00000 -0.27373 -0.35139
|
|
158 19G 0 0.00000 -0.06913 0.00000 0.07894 -0.02226
|
|
159 19G+1 0.02365 0.00000 -0.02270 0.00000 0.00000
|
|
160 19G-1 0.00000 -0.08867 0.00000 0.06469 0.07725
|
|
161 19G+2 0.00000 -0.09865 0.00000 0.12589 -0.02137
|
|
162 19G-2 0.03466 0.00000 -0.03562 0.00000 0.00000
|
|
163 19G+3 0.10167 0.00000 -0.12185 0.00000 0.00000
|
|
164 19G-3 0.00000 -0.01383 0.00000 -0.01430 0.09326
|
|
165 19G+4 0.00000 -0.05043 0.00000 0.03897 0.06126
|
|
166 19G-4 -0.07600 0.00000 0.10172 0.00000 0.00000
|
|
167 20G 0 0.00000 0.14867 0.00000 -0.13539 0.04770
|
|
168 20G+1 -0.03892 0.00000 0.04593 0.00000 0.00000
|
|
169 20G-1 0.00000 0.16032 0.00000 -0.13886 -0.17624
|
|
170 20G+2 0.00000 0.21385 0.00000 -0.22529 0.04036
|
|
171 20G-2 -0.05640 0.00000 0.07411 0.00000 0.00000
|
|
172 20G+3 -0.17441 0.00000 0.23578 0.00000 0.00000
|
|
173 20G-3 0.00000 0.00719 0.00000 0.01592 -0.21351
|
|
174 20G+4 0.00000 0.09306 0.00000 -0.08270 -0.15065
|
|
175 20G-4 0.13538 0.00000 -0.19177 0.00000 0.00000
|
|
176 21H 0 0.00000 0.05742 0.00000 -0.02083 -0.02407
|
|
177 21H+1 -0.00856 0.00000 0.01617 0.00000 0.00000
|
|
178 21H-1 0.00000 -0.02865 0.00000 0.01108 -0.03232
|
|
179 21H+2 0.00000 0.06177 0.00000 -0.03310 -0.03797
|
|
180 21H-2 0.01201 0.00000 -0.00819 0.00000 0.00000
|
|
181 21H+3 -0.02658 0.00000 0.03552 0.00000 0.00000
|
|
182 21H-3 0.00000 -0.03951 0.00000 0.03825 -0.02680
|
|
183 21H+4 0.00000 0.01541 0.00000 0.00581 -0.06164
|
|
184 21H-4 0.05689 0.00000 -0.05696 0.00000 0.00000
|
|
185 21H+5 0.03924 0.00000 -0.03582 0.00000 0.00000
|
|
186 21H-5 0.00000 -0.02178 0.00000 0.01107 0.03744
|
|
187 3 O 1S 0.00000 0.00232 0.00000 0.00050 0.01920
|
|
188 2S 0.00000 -0.00830 0.00000 -0.00161 -0.07501
|
|
189 3S 0.00000 -0.07355 0.00000 -0.00377 -0.59287
|
|
190 4S 0.00000 0.44226 0.00000 -0.10706 2.13344
|
|
191 5S 0.00000 -1.27525 0.00000 0.16847 -3.85494
|
|
192 6S 0.00000 -1.06998 0.00000 -0.08589 -3.40244
|
|
193 7PX 0.07664 0.00000 0.10381 0.00000 0.00000
|
|
194 7PY 0.00000 0.00902 0.00000 0.06736 -0.25146
|
|
195 7PZ 0.00000 -0.11451 0.00000 -0.08913 -0.11669
|
|
196 8PX -0.20524 0.00000 -0.28163 0.00000 0.00000
|
|
197 8PY 0.00000 0.00717 0.00000 -0.20036 0.71885
|
|
198 8PZ 0.00000 0.33763 0.00000 0.22712 0.33333
|
|
199 9PX 0.25707 0.00000 0.33027 0.00000 0.00000
|
|
200 9PY 0.00000 -0.19400 0.00000 0.29832 -0.96258
|
|
201 9PZ 0.00000 -0.55552 0.00000 -0.20141 -0.45637
|
|
202 10PX 0.54891 0.00000 1.07060 0.00000 0.00000
|
|
203 10PY 0.00000 -0.41176 0.00000 0.85895 -3.30836
|
|
204 10PZ 0.00000 -1.19655 0.00000 -1.27296 -1.47286
|
|
205 11PX -0.10893 0.00000 -0.00815 0.00000 0.00000
|
|
206 11PY 0.00000 -0.10733 0.00000 -0.08604 -0.32509
|
|
207 11PZ 0.00000 -0.01712 0.00000 0.00671 -0.11821
|
|
208 12D 0 0.00000 -0.81647 0.00000 -0.79756 0.28733
|
|
209 12D+1 0.56880 0.00000 0.54242 0.00000 0.00000
|
|
210 12D-1 0.00000 -0.66806 0.00000 -0.62967 -0.77465
|
|
211 12D+2 0.00000 -0.36369 0.00000 -0.52886 0.77248
|
|
212 12D-2 0.93144 0.00000 0.99612 0.00000 0.00000
|
|
213 13D 0 0.00000 0.97822 0.00000 0.98723 -0.38053
|
|
214 13D+1 -0.65678 0.00000 -0.65655 0.00000 0.00000
|
|
215 13D-1 0.00000 0.81617 0.00000 0.76707 1.02712
|
|
216 13D+2 0.00000 0.42690 0.00000 0.65702 -1.03288
|
|
217 13D-2 -1.07895 0.00000 -1.20072 0.00000 0.00000
|
|
218 14D 0 0.00000 -0.88910 0.00000 -0.96608 0.43367
|
|
219 14D+1 0.53808 0.00000 0.61406 0.00000 0.00000
|
|
220 14D-1 0.00000 -0.90511 0.00000 -0.64907 -1.17934
|
|
221 14D+2 0.00000 -0.28133 0.00000 -0.69305 1.20728
|
|
222 14D-2 0.89550 0.00000 1.10423 0.00000 0.00000
|
|
223 15D 0 0.00000 -0.23148 0.00000 -0.57593 0.28984
|
|
224 15D+1 0.05360 0.00000 0.24828 0.00000 0.00000
|
|
225 15D-1 0.00000 -0.28181 0.00000 -0.31031 -0.64127
|
|
226 15D+2 0.00000 0.01479 0.00000 -0.36274 0.77360
|
|
227 15D-2 0.08196 0.00000 0.42031 0.00000 0.00000
|
|
228 16F 0 0.00000 -0.00536 0.00000 0.01912 -0.09775
|
|
229 16F+1 -0.00606 0.00000 -0.01502 0.00000 0.00000
|
|
230 16F-1 0.00000 0.16878 0.00000 0.08691 -0.01088
|
|
231 16F+2 0.00000 -0.05338 0.00000 -0.03516 -0.15173
|
|
232 16F-2 -0.08031 0.00000 -0.09843 0.00000 0.00000
|
|
233 16F+3 0.09953 0.00000 0.08921 0.00000 0.00000
|
|
234 16F-3 0.00000 0.04657 0.00000 0.03583 -0.13122
|
|
235 17F 0 0.00000 0.02287 0.00000 -0.03442 0.12352
|
|
236 17F+1 0.00636 0.00000 0.01865 0.00000 0.00000
|
|
237 17F-1 0.00000 -0.21329 0.00000 -0.08637 0.01403
|
|
238 17F+2 0.00000 0.08963 0.00000 0.02463 0.19299
|
|
239 17F-2 0.08848 0.00000 0.11573 0.00000 0.00000
|
|
240 17F+3 -0.11412 0.00000 -0.10129 0.00000 0.00000
|
|
241 17F-3 0.00000 -0.04502 0.00000 -0.04594 0.16924
|
|
242 18F 0 0.00000 -0.06221 0.00000 -0.06820 0.28897
|
|
243 18F+1 0.02302 0.00000 0.03022 0.00000 0.00000
|
|
244 18F-1 0.00000 -0.41825 0.00000 -0.61515 0.06051
|
|
245 18F+2 0.00000 0.10781 0.00000 0.08711 0.40906
|
|
246 18F-2 0.22172 0.00000 0.37057 0.00000 0.00000
|
|
247 18F+3 -0.20326 0.00000 -0.41752 0.00000 0.00000
|
|
248 18F-3 0.00000 -0.12746 0.00000 -0.27373 0.35139
|
|
249 19G 0 0.00000 -0.06913 0.00000 -0.07894 -0.02226
|
|
250 19G+1 0.02365 0.00000 0.02270 0.00000 0.00000
|
|
251 19G-1 0.00000 0.08867 0.00000 0.06469 -0.07725
|
|
252 19G+2 0.00000 -0.09865 0.00000 -0.12589 -0.02137
|
|
253 19G-2 -0.03466 0.00000 -0.03562 0.00000 0.00000
|
|
254 19G+3 0.10167 0.00000 0.12185 0.00000 0.00000
|
|
255 19G-3 0.00000 0.01383 0.00000 -0.01430 -0.09326
|
|
256 19G+4 0.00000 -0.05043 0.00000 -0.03897 0.06126
|
|
257 19G-4 0.07600 0.00000 0.10172 0.00000 0.00000
|
|
258 20G 0 0.00000 0.14867 0.00000 0.13539 0.04770
|
|
259 20G+1 -0.03892 0.00000 -0.04593 0.00000 0.00000
|
|
260 20G-1 0.00000 -0.16032 0.00000 -0.13886 0.17624
|
|
261 20G+2 0.00000 0.21385 0.00000 0.22529 0.04036
|
|
262 20G-2 0.05640 0.00000 0.07411 0.00000 0.00000
|
|
263 20G+3 -0.17441 0.00000 -0.23578 0.00000 0.00000
|
|
264 20G-3 0.00000 -0.00719 0.00000 0.01592 0.21351
|
|
265 20G+4 0.00000 0.09306 0.00000 0.08270 -0.15065
|
|
266 20G-4 -0.13538 0.00000 -0.19177 0.00000 0.00000
|
|
267 21H 0 0.00000 0.05742 0.00000 0.02083 -0.02407
|
|
268 21H+1 -0.00856 0.00000 -0.01617 0.00000 0.00000
|
|
269 21H-1 0.00000 0.02865 0.00000 0.01108 0.03232
|
|
270 21H+2 0.00000 0.06177 0.00000 0.03310 -0.03797
|
|
271 21H-2 -0.01201 0.00000 -0.00819 0.00000 0.00000
|
|
272 21H+3 -0.02658 0.00000 -0.03552 0.00000 0.00000
|
|
273 21H-3 0.00000 0.03951 0.00000 0.03825 0.02680
|
|
274 21H+4 0.00000 0.01541 0.00000 -0.00581 -0.06164
|
|
275 21H-4 -0.05689 0.00000 -0.05696 0.00000 0.00000
|
|
276 21H+5 0.03924 0.00000 0.03582 0.00000 0.00000
|
|
277 21H-5 0.00000 0.02178 0.00000 0.01107 -0.03744
|
|
271 272 273 274 275
|
|
(B2)--V (B1)--V (A1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 23.35830 25.20627 26.66898 28.61153 62.27567
|
|
1 1 S 1S 0.00000 0.00000 0.04658 0.00000 -0.01708
|
|
2 2S 0.00000 0.00000 0.21074 0.00000 -0.05298
|
|
3 3S 0.00000 0.00000 0.31383 0.00000 -0.22014
|
|
4 4S 0.00000 0.00000 0.80810 0.00000 -0.85023
|
|
5 5S 0.00000 0.00000 -5.55325 0.00000 0.70212
|
|
6 6S 0.00000 0.00000 10.17295 0.00000 5.68570
|
|
7 7S 0.00000 0.00000 1.90083 0.00000 1.14429
|
|
8 8PX 0.00000 -2.20760 0.00000 0.00000 0.00000
|
|
9 8PY 0.01469 0.00000 0.00000 -2.41248 0.00000
|
|
10 8PZ 0.00000 0.00000 2.30808 0.00000 -0.01115
|
|
11 9PX 0.00000 -3.01093 0.00000 0.00000 0.00000
|
|
12 9PY -0.04928 0.00000 0.00000 -3.58890 0.00000
|
|
13 9PZ 0.00000 0.00000 3.26519 0.00000 -0.01997
|
|
14 10PX 0.00000 -2.94224 0.00000 0.00000 0.00000
|
|
15 10PY -1.79969 0.00000 0.00000 -5.60668 0.00000
|
|
16 10PZ 0.00000 0.00000 3.73802 0.00000 0.15452
|
|
17 11PX 0.00000 3.09445 0.00000 0.00000 0.00000
|
|
18 11PY 7.01035 0.00000 0.00000 8.58614 0.00000
|
|
19 11PZ 0.00000 0.00000 -3.82303 0.00000 -1.54610
|
|
20 12PX 0.00000 1.40938 0.00000 0.00000 0.00000
|
|
21 12PY 4.40931 0.00000 0.00000 7.14125 0.00000
|
|
22 12PZ 0.00000 0.00000 -4.28215 0.00000 -1.56071
|
|
23 13PX 0.00000 0.15114 0.00000 0.00000 0.00000
|
|
24 13PY 0.25230 0.00000 0.00000 0.20305 0.00000
|
|
25 13PZ 0.00000 0.00000 -0.17072 0.00000 -0.04285
|
|
26 14D 0 0.00000 0.00000 0.51055 0.00000 -0.11775
|
|
27 14D+1 0.00000 -0.81206 0.00000 0.00000 0.00000
|
|
28 14D-1 -1.34699 0.00000 0.00000 -2.03778 0.00000
|
|
29 14D+2 0.00000 0.00000 -1.47581 0.00000 -0.61188
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.89250 0.00000 -0.11616
|
|
32 15D+1 0.00000 -1.35470 0.00000 0.00000 0.00000
|
|
33 15D-1 -3.83922 0.00000 0.00000 -4.79859 0.00000
|
|
34 15D+2 0.00000 0.00000 -1.60748 0.00000 -0.75573
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 -0.25640 0.00000 -0.02369
|
|
37 16D+1 0.00000 0.44373 0.00000 0.00000 0.00000
|
|
38 16D-1 -0.00262 0.00000 0.00000 1.34253 0.00000
|
|
39 16D+2 0.00000 0.00000 0.80126 0.00000 -0.14575
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.06620 0.00000 0.00561
|
|
42 17D+1 0.00000 -0.11861 0.00000 0.00000 0.00000
|
|
43 17D-1 0.18660 0.00000 0.00000 -0.27371 0.00000
|
|
44 17D+2 0.00000 0.00000 -0.23376 0.00000 0.04451
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.42703 0.00000 0.05318
|
|
47 18F+1 0.00000 0.05096 0.00000 0.00000 0.00000
|
|
48 18F-1 -0.01525 0.00000 0.00000 -0.40442 0.00000
|
|
49 18F+2 0.00000 0.00000 0.92124 0.00000 0.10206
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 -0.62772 0.00000 0.00000 0.00000
|
|
52 18F-3 -0.19741 0.00000 0.00000 -0.66277 0.00000
|
|
53 19F 0 0.00000 0.00000 0.77877 0.00000 -0.07062
|
|
54 19F+1 0.00000 0.12923 0.00000 0.00000 0.00000
|
|
55 19F-1 0.44715 0.00000 0.00000 0.10225 0.00000
|
|
56 19F+2 0.00000 0.00000 1.76560 0.00000 -0.11722
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 -1.41650 0.00000 0.00000 0.00000
|
|
59 19F-3 -0.87718 0.00000 0.00000 -1.91536 0.00000
|
|
60 20F 0 0.00000 0.00000 -0.18212 0.00000 0.10900
|
|
61 20F+1 0.00000 -0.01105 0.00000 0.00000 0.00000
|
|
62 20F-1 0.06453 0.00000 0.00000 0.04179 0.00000
|
|
63 20F+2 0.00000 0.00000 -0.34380 0.00000 0.18743
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.15744 0.00000 0.00000 0.00000
|
|
66 20F-3 -0.33495 0.00000 0.00000 0.12332 0.00000
|
|
67 21G 0 0.00000 0.00000 -0.65990 0.00000 0.11950
|
|
68 21G+1 0.00000 0.16991 0.00000 0.00000 0.00000
|
|
69 21G-1 0.15708 0.00000 0.00000 0.74754 0.00000
|
|
70 21G+2 0.00000 0.00000 -0.85968 0.00000 0.12514
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.77660 0.00000 0.00000 0.00000
|
|
73 21G-3 0.26777 0.00000 0.00000 0.81053 0.00000
|
|
74 21G+4 0.00000 0.00000 0.09974 0.00000 -0.12006
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 -0.10719 0.00000 -0.00997
|
|
77 22G+1 0.00000 0.04097 0.00000 0.00000 0.00000
|
|
78 22G-1 0.24374 0.00000 0.00000 0.24778 0.00000
|
|
79 22G+2 0.00000 0.00000 -0.16513 0.00000 -0.01059
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.22129 0.00000 0.00000 0.00000
|
|
82 22G-3 0.42354 0.00000 0.00000 0.42209 0.00000
|
|
83 22G+4 0.00000 0.00000 0.03069 0.00000 -0.01372
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.15105 0.00000 0.00859
|
|
86 23H+1 0.00000 -0.07111 0.00000 0.00000 0.00000
|
|
87 23H-1 -0.13143 0.00000 0.00000 -0.27253 0.00000
|
|
88 23H+2 0.00000 0.00000 0.13967 0.00000 0.04151
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 -0.17966 0.00000 0.00000 0.00000
|
|
91 23H-3 -0.11749 0.00000 0.00000 -0.19692 0.00000
|
|
92 23H+4 0.00000 0.00000 -0.13109 0.00000 0.12994
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.22681 0.00000 0.00000 0.00000
|
|
95 23H-5 0.06177 0.00000 0.00000 0.18377 0.00000
|
|
96 2 O 1S 0.01789 0.00000 -0.00869 -0.01718 -1.86056
|
|
97 2S -0.07425 0.00000 0.00886 0.00019 -3.42366
|
|
98 3S -0.60930 0.00000 0.05260 -0.01452 -3.74446
|
|
99 4S 2.46567 0.00000 0.58806 1.45051 3.78883
|
|
100 5S -4.73856 0.00000 -3.84386 -5.92783 -2.33669
|
|
101 6S -3.67799 0.00000 -2.63722 -3.95247 -2.67359
|
|
102 7PX 0.00000 -0.06987 0.00000 0.00000 0.00000
|
|
103 7PY 0.29242 0.00000 0.08373 0.15690 -0.01180
|
|
104 7PZ -0.16655 0.00000 0.00274 -0.09803 0.00377
|
|
105 8PX 0.00000 0.20497 0.00000 0.00000 0.00000
|
|
106 8PY -0.87715 0.00000 -0.38873 -0.72867 0.09497
|
|
107 8PZ 0.49835 0.00000 0.06284 0.44004 -0.04394
|
|
108 9PX 0.00000 -0.19549 0.00000 0.00000 0.00000
|
|
109 9PY 1.35407 0.00000 1.32804 2.17290 -0.68744
|
|
110 9PZ -0.77027 0.00000 -0.56144 -1.23742 0.36415
|
|
111 10PX 0.00000 -1.80743 0.00000 0.00000 0.00000
|
|
112 10PY 3.59685 0.00000 2.34425 2.79522 2.61633
|
|
113 10PZ -2.05305 0.00000 0.05186 -2.58458 -1.51523
|
|
114 11PX 0.00000 -0.17523 0.00000 0.00000 0.00000
|
|
115 11PY 0.32860 0.00000 0.29608 0.39679 0.30499
|
|
116 11PZ -0.22972 0.00000 -0.01452 -0.29950 -0.18568
|
|
117 12D 0 0.17490 0.00000 0.11896 -0.02364 0.00608
|
|
118 12D+1 0.00000 -0.16373 0.00000 0.00000 0.00000
|
|
119 12D-1 0.83426 0.00000 -0.09923 0.05241 0.04599
|
|
120 12D+2 0.74735 0.00000 0.00627 0.00048 0.03893
|
|
121 12D-2 0.00000 0.25838 0.00000 0.00000 0.00000
|
|
122 13D 0 -0.23714 0.00000 -0.22796 0.02603 -0.01657
|
|
123 13D+1 0.00000 0.26773 0.00000 0.00000 0.00000
|
|
124 13D-1 -1.15013 0.00000 0.13782 -0.21316 -0.11693
|
|
125 13D+2 -1.02803 0.00000 -0.06536 -0.09640 -0.09839
|
|
126 13D-2 0.00000 -0.42859 0.00000 0.00000 0.00000
|
|
127 14D 0 0.30854 0.00000 0.47724 0.10011 0.01115
|
|
128 14D+1 0.00000 -0.39877 0.00000 0.00000 0.00000
|
|
129 14D-1 1.52278 0.00000 0.20683 1.18000 0.09901
|
|
130 14D+2 1.36086 0.00000 0.55025 0.87353 0.07379
|
|
131 14D-2 0.00000 0.65764 0.00000 0.00000 0.00000
|
|
132 15D 0 0.17813 0.00000 0.68350 -0.26820 0.14824
|
|
133 15D+1 0.00000 -0.62165 0.00000 0.00000 0.00000
|
|
134 15D-1 0.94675 0.00000 -0.23664 0.95391 0.91563
|
|
135 15D+2 0.83476 0.00000 0.48703 0.38773 0.80457
|
|
136 15D-2 0.00000 1.05199 0.00000 0.00000 0.00000
|
|
137 16F 0 -0.11113 0.00000 0.01006 -0.04278 0.00662
|
|
138 16F+1 0.00000 -0.00655 0.00000 0.00000 0.00000
|
|
139 16F-1 -0.03650 0.00000 0.02252 0.00791 0.00520
|
|
140 16F+2 -0.18430 0.00000 -0.00810 -0.06206 0.01262
|
|
141 16F-2 0.00000 -0.01359 0.00000 0.00000 0.00000
|
|
142 16F+3 0.00000 -0.02745 0.00000 0.00000 0.00000
|
|
143 16F-3 0.11123 0.00000 0.03080 0.03069 -0.01285
|
|
144 17F 0 0.15824 0.00000 0.02687 0.15298 -0.03372
|
|
145 17F+1 0.00000 0.01093 0.00000 0.00000 0.00000
|
|
146 17F-1 0.04995 0.00000 -0.01523 -0.00157 -0.01896
|
|
147 17F+2 0.26244 0.00000 0.09053 0.23643 -0.05972
|
|
148 17F-2 0.00000 0.00947 0.00000 0.00000 0.00000
|
|
149 17F+3 0.00000 0.03112 0.00000 0.00000 0.00000
|
|
150 17F-3 -0.16026 0.00000 -0.10564 -0.15044 0.05173
|
|
151 18F 0 0.33402 0.00000 0.07026 0.10927 0.19517
|
|
152 18F+1 0.00000 -0.06183 0.00000 0.00000 0.00000
|
|
153 18F-1 0.05455 0.00000 -0.47116 0.23699 0.05901
|
|
154 18F+2 0.52133 0.00000 -0.16641 0.21428 0.30967
|
|
155 18F-2 0.00000 0.54811 0.00000 0.00000 0.00000
|
|
156 18F+3 0.00000 0.54333 0.00000 0.00000 0.00000
|
|
157 18F-3 -0.40678 0.00000 -0.05778 -0.07420 -0.24003
|
|
158 19G 0 -0.03487 0.00000 0.05663 0.02301 -0.00905
|
|
159 19G+1 0.00000 -0.01871 0.00000 0.00000 0.00000
|
|
160 19G-1 0.05885 0.00000 -0.01638 -0.04996 0.01190
|
|
161 19G+2 -0.03379 0.00000 0.06165 0.02828 -0.00717
|
|
162 19G-2 0.00000 -0.02205 0.00000 0.00000 0.00000
|
|
163 19G+3 0.00000 -0.06782 0.00000 0.00000 0.00000
|
|
164 19G-3 0.08059 0.00000 -0.07325 -0.08226 0.01730
|
|
165 19G+4 0.05264 0.00000 -0.03955 -0.05378 0.01301
|
|
166 19G-4 0.00000 0.05166 0.00000 0.00000 0.00000
|
|
167 20G 0 0.09685 0.00000 -0.12971 0.00231 0.02444
|
|
168 20G+1 0.00000 0.04610 0.00000 0.00000 0.00000
|
|
169 20G-1 -0.15481 0.00000 -0.01098 0.03272 -0.04202
|
|
170 20G+2 0.09896 0.00000 -0.15599 -0.00094 0.01829
|
|
171 20G-2 0.00000 0.05778 0.00000 0.00000 0.00000
|
|
172 20G+3 0.00000 0.18941 0.00000 0.00000 0.00000
|
|
173 20G-3 -0.22141 0.00000 0.11204 0.06023 -0.05259
|
|
174 20G+4 -0.13584 0.00000 0.03270 0.05327 -0.03791
|
|
175 20G-4 0.00000 -0.15139 0.00000 0.00000 0.00000
|
|
176 21H 0 -0.00594 0.00000 -0.00558 -0.00112 -0.00477
|
|
177 21H+1 0.00000 -0.00081 0.00000 0.00000 0.00000
|
|
178 21H-1 -0.05112 0.00000 0.05998 0.03272 -0.00501
|
|
179 21H+2 -0.01749 0.00000 0.00915 0.01554 -0.00503
|
|
180 21H-2 0.00000 -0.00590 0.00000 0.00000 0.00000
|
|
181 21H+3 0.00000 0.00364 0.00000 0.00000 0.00000
|
|
182 21H-3 -0.04132 0.00000 0.04282 0.03017 -0.00195
|
|
183 21H+4 -0.04929 0.00000 0.03992 0.05517 -0.00337
|
|
184 21H-4 0.00000 -0.01968 0.00000 0.00000 0.00000
|
|
185 21H+5 0.00000 -0.01700 0.00000 0.00000 0.00000
|
|
186 21H-5 0.02351 0.00000 -0.01532 -0.03691 0.00145
|
|
187 3 O 1S -0.01789 0.00000 -0.00869 0.01718 -1.86056
|
|
188 2S 0.07425 0.00000 0.00886 -0.00019 -3.42366
|
|
189 3S 0.60930 0.00000 0.05260 0.01452 -3.74446
|
|
190 4S -2.46567 0.00000 0.58806 -1.45051 3.78883
|
|
191 5S 4.73856 0.00000 -3.84386 5.92783 -2.33669
|
|
192 6S 3.67799 0.00000 -2.63722 3.95247 -2.67359
|
|
193 7PX 0.00000 -0.06987 0.00000 0.00000 0.00000
|
|
194 7PY 0.29242 0.00000 -0.08373 0.15690 0.01180
|
|
195 7PZ 0.16655 0.00000 0.00274 0.09803 0.00377
|
|
196 8PX 0.00000 0.20497 0.00000 0.00000 0.00000
|
|
197 8PY -0.87715 0.00000 0.38873 -0.72867 -0.09497
|
|
198 8PZ -0.49835 0.00000 0.06284 -0.44004 -0.04394
|
|
199 9PX 0.00000 -0.19549 0.00000 0.00000 0.00000
|
|
200 9PY 1.35407 0.00000 -1.32804 2.17290 0.68744
|
|
201 9PZ 0.77027 0.00000 -0.56144 1.23742 0.36415
|
|
202 10PX 0.00000 -1.80743 0.00000 0.00000 0.00000
|
|
203 10PY 3.59685 0.00000 -2.34425 2.79522 -2.61633
|
|
204 10PZ 2.05305 0.00000 0.05186 2.58458 -1.51523
|
|
205 11PX 0.00000 -0.17523 0.00000 0.00000 0.00000
|
|
206 11PY 0.32860 0.00000 -0.29608 0.39679 -0.30499
|
|
207 11PZ 0.22972 0.00000 -0.01452 0.29950 -0.18568
|
|
208 12D 0 -0.17490 0.00000 0.11896 0.02364 0.00608
|
|
209 12D+1 0.00000 -0.16373 0.00000 0.00000 0.00000
|
|
210 12D-1 0.83426 0.00000 0.09923 0.05241 -0.04599
|
|
211 12D+2 -0.74735 0.00000 0.00627 -0.00048 0.03893
|
|
212 12D-2 0.00000 -0.25838 0.00000 0.00000 0.00000
|
|
213 13D 0 0.23714 0.00000 -0.22796 -0.02603 -0.01657
|
|
214 13D+1 0.00000 0.26773 0.00000 0.00000 0.00000
|
|
215 13D-1 -1.15013 0.00000 -0.13782 -0.21316 0.11693
|
|
216 13D+2 1.02803 0.00000 -0.06536 0.09640 -0.09839
|
|
217 13D-2 0.00000 0.42859 0.00000 0.00000 0.00000
|
|
218 14D 0 -0.30854 0.00000 0.47724 -0.10011 0.01115
|
|
219 14D+1 0.00000 -0.39877 0.00000 0.00000 0.00000
|
|
220 14D-1 1.52278 0.00000 -0.20683 1.18000 -0.09901
|
|
221 14D+2 -1.36086 0.00000 0.55025 -0.87353 0.07379
|
|
222 14D-2 0.00000 -0.65764 0.00000 0.00000 0.00000
|
|
223 15D 0 -0.17813 0.00000 0.68350 0.26820 0.14824
|
|
224 15D+1 0.00000 -0.62165 0.00000 0.00000 0.00000
|
|
225 15D-1 0.94675 0.00000 0.23664 0.95391 -0.91563
|
|
226 15D+2 -0.83476 0.00000 0.48703 -0.38773 0.80457
|
|
227 15D-2 0.00000 -1.05199 0.00000 0.00000 0.00000
|
|
228 16F 0 0.11113 0.00000 0.01006 0.04278 0.00662
|
|
229 16F+1 0.00000 -0.00655 0.00000 0.00000 0.00000
|
|
230 16F-1 -0.03650 0.00000 -0.02252 0.00791 -0.00520
|
|
231 16F+2 0.18430 0.00000 -0.00810 0.06206 0.01262
|
|
232 16F-2 0.00000 0.01359 0.00000 0.00000 0.00000
|
|
233 16F+3 0.00000 -0.02745 0.00000 0.00000 0.00000
|
|
234 16F-3 0.11123 0.00000 -0.03080 0.03069 0.01285
|
|
235 17F 0 -0.15824 0.00000 0.02687 -0.15298 -0.03372
|
|
236 17F+1 0.00000 0.01093 0.00000 0.00000 0.00000
|
|
237 17F-1 0.04995 0.00000 0.01523 -0.00157 0.01896
|
|
238 17F+2 -0.26244 0.00000 0.09053 -0.23643 -0.05972
|
|
239 17F-2 0.00000 -0.00947 0.00000 0.00000 0.00000
|
|
240 17F+3 0.00000 0.03112 0.00000 0.00000 0.00000
|
|
241 17F-3 -0.16026 0.00000 0.10564 -0.15044 -0.05173
|
|
242 18F 0 -0.33402 0.00000 0.07026 -0.10927 0.19517
|
|
243 18F+1 0.00000 -0.06183 0.00000 0.00000 0.00000
|
|
244 18F-1 0.05455 0.00000 0.47116 0.23699 -0.05901
|
|
245 18F+2 -0.52133 0.00000 -0.16641 -0.21428 0.30967
|
|
246 18F-2 0.00000 -0.54811 0.00000 0.00000 0.00000
|
|
247 18F+3 0.00000 0.54333 0.00000 0.00000 0.00000
|
|
248 18F-3 -0.40678 0.00000 0.05778 -0.07420 0.24003
|
|
249 19G 0 0.03487 0.00000 0.05663 -0.02301 -0.00905
|
|
250 19G+1 0.00000 -0.01871 0.00000 0.00000 0.00000
|
|
251 19G-1 0.05885 0.00000 0.01638 -0.04996 -0.01190
|
|
252 19G+2 0.03379 0.00000 0.06165 -0.02828 -0.00717
|
|
253 19G-2 0.00000 0.02205 0.00000 0.00000 0.00000
|
|
254 19G+3 0.00000 -0.06782 0.00000 0.00000 0.00000
|
|
255 19G-3 0.08059 0.00000 0.07325 -0.08226 -0.01730
|
|
256 19G+4 -0.05264 0.00000 -0.03955 0.05378 0.01301
|
|
257 19G-4 0.00000 -0.05166 0.00000 0.00000 0.00000
|
|
258 20G 0 -0.09685 0.00000 -0.12971 -0.00231 0.02444
|
|
259 20G+1 0.00000 0.04610 0.00000 0.00000 0.00000
|
|
260 20G-1 -0.15481 0.00000 0.01098 0.03272 0.04202
|
|
261 20G+2 -0.09896 0.00000 -0.15599 0.00094 0.01829
|
|
262 20G-2 0.00000 -0.05778 0.00000 0.00000 0.00000
|
|
263 20G+3 0.00000 0.18941 0.00000 0.00000 0.00000
|
|
264 20G-3 -0.22141 0.00000 -0.11204 0.06023 0.05259
|
|
265 20G+4 0.13584 0.00000 0.03270 -0.05327 -0.03791
|
|
266 20G-4 0.00000 0.15139 0.00000 0.00000 0.00000
|
|
267 21H 0 0.00594 0.00000 -0.00558 0.00112 -0.00477
|
|
268 21H+1 0.00000 -0.00081 0.00000 0.00000 0.00000
|
|
269 21H-1 -0.05112 0.00000 -0.05998 0.03272 0.00501
|
|
270 21H+2 0.01749 0.00000 0.00915 -0.01554 -0.00503
|
|
271 21H-2 0.00000 0.00590 0.00000 0.00000 0.00000
|
|
272 21H+3 0.00000 0.00364 0.00000 0.00000 0.00000
|
|
273 21H-3 -0.04132 0.00000 -0.04282 0.03017 0.00195
|
|
274 21H+4 0.04929 0.00000 0.03992 -0.05517 -0.00337
|
|
275 21H-4 0.00000 0.01968 0.00000 0.00000 0.00000
|
|
276 21H+5 0.00000 -0.01700 0.00000 0.00000 0.00000
|
|
277 21H-5 0.02351 0.00000 0.01532 -0.03691 -0.00145
|
|
276 277
|
|
(B2)--V (A1)--V
|
|
Eigenvalues -- 62.36342 68.91864
|
|
1 1 S 1S 0.00000 2.10311
|
|
2 2S 0.00000 7.31505
|
|
3 3S 0.00000 16.45728
|
|
4 4S 0.00000 17.34886
|
|
5 5S 0.00000 -11.98858
|
|
6 6S 0.00000 -5.69789
|
|
7 7S 0.00000 0.02264
|
|
8 8PX 0.00000 0.00000
|
|
9 8PY 0.03591 0.00000
|
|
10 8PZ 0.00000 -0.19546
|
|
11 9PX 0.00000 0.00000
|
|
12 9PY 0.06663 0.00000
|
|
13 9PZ 0.00000 -0.38941
|
|
14 10PX 0.00000 0.00000
|
|
15 10PY -0.12374 0.00000
|
|
16 10PZ 0.00000 -1.66122
|
|
17 11PX 0.00000 0.00000
|
|
18 11PY 2.12110 0.00000
|
|
19 11PZ 0.00000 5.25215
|
|
20 12PX 0.00000 0.00000
|
|
21 12PY 3.05603 0.00000
|
|
22 12PZ 0.00000 0.27900
|
|
23 13PX 0.00000 0.00000
|
|
24 13PY 0.12905 0.00000
|
|
25 13PZ 0.00000 -0.08873
|
|
26 14D 0 0.00000 -0.04672
|
|
27 14D+1 0.00000 0.00000
|
|
28 14D-1 -1.12859 0.00000
|
|
29 14D+2 0.00000 -0.44113
|
|
30 14D-2 0.00000 0.00000
|
|
31 15D 0 0.00000 1.23244
|
|
32 15D+1 0.00000 0.00000
|
|
33 15D-1 -0.74336 0.00000
|
|
34 15D+2 0.00000 4.26021
|
|
35 15D-2 0.00000 0.00000
|
|
36 16D 0 0.00000 -0.27308
|
|
37 16D+1 0.00000 0.00000
|
|
38 16D-1 -0.16728 0.00000
|
|
39 16D+2 0.00000 -0.58771
|
|
40 16D-2 0.00000 0.00000
|
|
41 17D 0 0.00000 0.05148
|
|
42 17D+1 0.00000 0.00000
|
|
43 17D-1 0.04525 0.00000
|
|
44 17D+2 0.00000 0.03787
|
|
45 17D-2 0.00000 0.00000
|
|
46 18F 0 0.00000 0.56732
|
|
47 18F+1 0.00000 0.00000
|
|
48 18F-1 0.28477 0.00000
|
|
49 18F+2 0.00000 0.80307
|
|
50 18F-2 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000
|
|
52 18F-3 -0.06000 0.00000
|
|
53 19F 0 0.00000 -1.25496
|
|
54 19F+1 0.00000 0.00000
|
|
55 19F-1 -0.03499 0.00000
|
|
56 19F+2 0.00000 -1.86165
|
|
57 19F-2 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000
|
|
59 19F-3 0.09997 0.00000
|
|
60 20F 0 0.00000 -0.10308
|
|
61 20F+1 0.00000 0.00000
|
|
62 20F-1 0.02331 0.00000
|
|
63 20F+2 0.00000 -0.21723
|
|
64 20F-2 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000
|
|
66 20F-3 -0.11705 0.00000
|
|
67 21G 0 0.00000 -0.10683
|
|
68 21G+1 0.00000 0.00000
|
|
69 21G-1 -0.24170 0.00000
|
|
70 21G+2 0.00000 -0.13466
|
|
71 21G-2 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000
|
|
73 21G-3 -0.21748 0.00000
|
|
74 21G+4 0.00000 -0.20760
|
|
75 21G-4 0.00000 0.00000
|
|
76 22G 0 0.00000 0.21572
|
|
77 22G+1 0.00000 0.00000
|
|
78 22G-1 0.00767 0.00000
|
|
79 22G+2 0.00000 0.20818
|
|
80 22G-2 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000
|
|
82 22G-3 -0.03016 0.00000
|
|
83 22G+4 0.00000 -0.34561
|
|
84 22G-4 0.00000 0.00000
|
|
85 23H 0 0.00000 0.10746
|
|
86 23H+1 0.00000 0.00000
|
|
87 23H-1 0.14304 0.00000
|
|
88 23H+2 0.00000 0.17481
|
|
89 23H-2 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000
|
|
91 23H-3 0.10830 0.00000
|
|
92 23H+4 0.00000 0.26043
|
|
93 23H-4 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000
|
|
95 23H-5 -0.06210 0.00000
|
|
96 2 O 1S -1.86219 -0.00838
|
|
97 2S -3.43063 -0.00414
|
|
98 3S -3.76798 0.19473
|
|
99 4S 3.83180 -1.69295
|
|
100 5S -2.39256 3.32092
|
|
101 6S -2.91747 2.40882
|
|
102 7PX 0.00000 0.00000
|
|
103 7PY -0.01186 -0.11967
|
|
104 7PZ 0.00609 0.09584
|
|
105 8PX 0.00000 0.00000
|
|
106 8PY 0.10232 0.58369
|
|
107 8PZ -0.05376 -0.44949
|
|
108 9PX 0.00000 0.00000
|
|
109 9PY -0.71657 -1.23647
|
|
110 9PZ 0.39929 0.95266
|
|
111 10PX 0.00000 0.00000
|
|
112 10PY 2.68923 -3.22635
|
|
113 10PZ -1.30749 2.13257
|
|
114 11PX 0.00000 0.00000
|
|
115 11PY 0.37515 -0.33251
|
|
116 11PZ -0.18205 0.22570
|
|
117 12D 0 0.00471 0.00408
|
|
118 12D+1 0.00000 0.00000
|
|
119 12D-1 0.04121 -0.08450
|
|
120 12D+2 0.04332 -0.04955
|
|
121 12D-2 0.00000 0.00000
|
|
122 13D 0 -0.00896 -0.00686
|
|
123 13D+1 0.00000 0.00000
|
|
124 13D-1 -0.10113 0.32856
|
|
125 13D+2 -0.10686 0.20818
|
|
126 13D-2 0.00000 0.00000
|
|
127 14D 0 -0.01228 -0.00201
|
|
128 14D+1 0.00000 0.00000
|
|
129 14D-1 0.05026 -1.20466
|
|
130 14D+2 0.07925 -0.80787
|
|
131 14D-2 0.00000 0.00000
|
|
132 15D 0 0.21152 0.00958
|
|
133 15D+1 0.00000 0.00000
|
|
134 15D-1 0.80781 -1.44829
|
|
135 15D+2 0.77875 -1.17998
|
|
136 15D-2 0.00000 0.00000
|
|
137 16F 0 0.01188 0.03030
|
|
138 16F+1 0.00000 0.00000
|
|
139 16F-1 -0.00217 0.01981
|
|
140 16F+2 0.01977 0.03558
|
|
141 16F-2 0.00000 0.00000
|
|
142 16F+3 0.00000 0.00000
|
|
143 16F-3 -0.00757 -0.02290
|
|
144 17F 0 -0.04530 -0.10261
|
|
145 17F+1 0.00000 0.00000
|
|
146 17F-1 0.00180 -0.06436
|
|
147 17F+2 -0.07739 -0.13729
|
|
148 17F-2 0.00000 0.00000
|
|
149 17F+3 0.00000 0.00000
|
|
150 17F-3 0.04162 0.08366
|
|
151 18F 0 0.14041 -0.31257
|
|
152 18F+1 0.00000 0.00000
|
|
153 18F-1 0.04618 -0.28852
|
|
154 18F+2 0.29622 -0.67928
|
|
155 18F-2 0.00000 0.00000
|
|
156 18F+3 0.00000 0.00000
|
|
157 18F-3 -0.20665 0.41060
|
|
158 19G 0 -0.00361 0.00582
|
|
159 19G+1 0.00000 0.00000
|
|
160 19G-1 0.00547 0.00669
|
|
161 19G+2 -0.00850 -0.00020
|
|
162 19G-2 0.00000 0.00000
|
|
163 19G+3 0.00000 0.00000
|
|
164 19G-3 0.01865 0.00377
|
|
165 19G+4 0.01073 0.00029
|
|
166 19G-4 0.00000 0.00000
|
|
167 20G 0 0.01092 -0.08304
|
|
168 20G+1 0.00000 0.00000
|
|
169 20G-1 -0.00285 0.03975
|
|
170 20G+2 0.02622 -0.08114
|
|
171 20G-2 0.00000 0.00000
|
|
172 20G+3 0.00000 0.00000
|
|
173 20G-3 -0.04587 0.11154
|
|
174 20G+4 -0.02839 0.06620
|
|
175 20G-4 0.00000 0.00000
|
|
176 21H 0 0.00596 -0.00818
|
|
177 21H+1 0.00000 0.00000
|
|
178 21H-1 0.00387 -0.00489
|
|
179 21H+2 0.00531 -0.00362
|
|
180 21H-2 0.00000 0.00000
|
|
181 21H+3 0.00000 0.00000
|
|
182 21H-3 0.00005 -0.00878
|
|
183 21H+4 -0.00017 -0.00539
|
|
184 21H-4 0.00000 0.00000
|
|
185 21H+5 0.00000 0.00000
|
|
186 21H-5 0.00122 -0.00177
|
|
187 3 O 1S 1.86219 -0.00838
|
|
188 2S 3.43063 -0.00414
|
|
189 3S 3.76798 0.19473
|
|
190 4S -3.83180 -1.69295
|
|
191 5S 2.39256 3.32092
|
|
192 6S 2.91747 2.40882
|
|
193 7PX 0.00000 0.00000
|
|
194 7PY -0.01186 0.11967
|
|
195 7PZ -0.00609 0.09584
|
|
196 8PX 0.00000 0.00000
|
|
197 8PY 0.10232 -0.58369
|
|
198 8PZ 0.05376 -0.44949
|
|
199 9PX 0.00000 0.00000
|
|
200 9PY -0.71657 1.23647
|
|
201 9PZ -0.39929 0.95266
|
|
202 10PX 0.00000 0.00000
|
|
203 10PY 2.68923 3.22635
|
|
204 10PZ 1.30749 2.13257
|
|
205 11PX 0.00000 0.00000
|
|
206 11PY 0.37515 0.33251
|
|
207 11PZ 0.18205 0.22570
|
|
208 12D 0 -0.00471 0.00408
|
|
209 12D+1 0.00000 0.00000
|
|
210 12D-1 0.04121 0.08450
|
|
211 12D+2 -0.04332 -0.04955
|
|
212 12D-2 0.00000 0.00000
|
|
213 13D 0 0.00896 -0.00686
|
|
214 13D+1 0.00000 0.00000
|
|
215 13D-1 -0.10113 -0.32856
|
|
216 13D+2 0.10686 0.20818
|
|
217 13D-2 0.00000 0.00000
|
|
218 14D 0 0.01228 -0.00201
|
|
219 14D+1 0.00000 0.00000
|
|
220 14D-1 0.05026 1.20466
|
|
221 14D+2 -0.07925 -0.80787
|
|
222 14D-2 0.00000 0.00000
|
|
223 15D 0 -0.21152 0.00958
|
|
224 15D+1 0.00000 0.00000
|
|
225 15D-1 0.80781 1.44829
|
|
226 15D+2 -0.77875 -1.17998
|
|
227 15D-2 0.00000 0.00000
|
|
228 16F 0 -0.01188 0.03030
|
|
229 16F+1 0.00000 0.00000
|
|
230 16F-1 -0.00217 -0.01981
|
|
231 16F+2 -0.01977 0.03558
|
|
232 16F-2 0.00000 0.00000
|
|
233 16F+3 0.00000 0.00000
|
|
234 16F-3 -0.00757 0.02290
|
|
235 17F 0 0.04530 -0.10261
|
|
236 17F+1 0.00000 0.00000
|
|
237 17F-1 0.00180 0.06436
|
|
238 17F+2 0.07739 -0.13729
|
|
239 17F-2 0.00000 0.00000
|
|
240 17F+3 0.00000 0.00000
|
|
241 17F-3 0.04162 -0.08366
|
|
242 18F 0 -0.14041 -0.31257
|
|
243 18F+1 0.00000 0.00000
|
|
244 18F-1 0.04618 0.28852
|
|
245 18F+2 -0.29622 -0.67928
|
|
246 18F-2 0.00000 0.00000
|
|
247 18F+3 0.00000 0.00000
|
|
248 18F-3 -0.20665 -0.41060
|
|
249 19G 0 0.00361 0.00582
|
|
250 19G+1 0.00000 0.00000
|
|
251 19G-1 0.00547 -0.00669
|
|
252 19G+2 0.00850 -0.00020
|
|
253 19G-2 0.00000 0.00000
|
|
254 19G+3 0.00000 0.00000
|
|
255 19G-3 0.01865 -0.00377
|
|
256 19G+4 -0.01073 0.00029
|
|
257 19G-4 0.00000 0.00000
|
|
258 20G 0 -0.01092 -0.08304
|
|
259 20G+1 0.00000 0.00000
|
|
260 20G-1 -0.00285 -0.03975
|
|
261 20G+2 -0.02622 -0.08114
|
|
262 20G-2 0.00000 0.00000
|
|
263 20G+3 0.00000 0.00000
|
|
264 20G-3 -0.04587 -0.11154
|
|
265 20G+4 0.02839 0.06620
|
|
266 20G-4 0.00000 0.00000
|
|
267 21H 0 -0.00596 -0.00818
|
|
268 21H+1 0.00000 0.00000
|
|
269 21H-1 0.00387 0.00489
|
|
270 21H+2 -0.00531 -0.00362
|
|
271 21H-2 0.00000 0.00000
|
|
272 21H+3 0.00000 0.00000
|
|
273 21H-3 0.00005 0.00878
|
|
274 21H+4 0.00017 -0.00539
|
|
275 21H-4 0.00000 0.00000
|
|
276 21H+5 0.00000 0.00000
|
|
277 21H-5 0.00122 0.00177
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 S 1S 1.08154
|
|
2 2S -0.10373 0.12852
|
|
3 3S 0.18369 -0.23372 0.45393
|
|
4 4S -0.05407 0.06774 -0.13686 0.04226
|
|
5 5S 0.03125 -0.04286 0.14792 -0.05595 0.18522
|
|
6 6S 0.04398 -0.06121 0.20351 -0.07498 0.23995
|
|
7 7S 0.01407 -0.01951 0.06734 -0.02315 0.07259
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ -0.00190 0.00239 -0.00832 0.00107 -0.00643
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00281 -0.00431 0.01630 -0.00229 0.01383
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00223 -0.00322 0.01084 -0.00362 0.01045
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00705 -0.00954 0.03551 -0.01085 0.03624
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00838 -0.01132 0.04072 -0.01355 0.04519
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00228 -0.00313 0.01093 -0.00381 0.01242
|
|
26 14D 0 0.00121 -0.00169 0.00599 -0.00212 0.00708
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00127 -0.00165 0.00629 -0.00230 0.00857
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00095 -0.00135 0.00490 -0.00178 0.00597
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00086 -0.00111 0.00486 -0.00140 0.00545
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00035 -0.00048 0.00165 -0.00060 0.00192
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00020 -0.00030 0.00135 -0.00032 0.00123
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00032 -0.00042 0.00116 -0.00038 0.00100
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 -0.00001 0.00048 -0.00012 0.00076
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00032 -0.00047 0.00140 -0.00052 0.00135
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274 21H+4 -0.00001 0.00000 0.00000 0.00000 0.00000
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275 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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276 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
277 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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|
231 232 233 234 235
|
|
231 16F+2 0.00000
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232 16F-2 0.00000 0.00000
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233 16F+3 0.00000 0.00000 0.00000
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234 16F-3 0.00000 0.00000 0.00000 0.00000
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235 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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236 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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237 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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238 17F+2 0.00000 0.00000 0.00000 0.00000 0.00001
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239 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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240 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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241 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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242 18F 0 0.00000 0.00000 0.00000 0.00000 0.00001
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243 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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244 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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245 18F+2 0.00000 0.00000 0.00000 0.00000 0.00001
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246 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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247 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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248 18F-3 0.00000 0.00000 0.00000 0.00000 0.00001
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249 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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250 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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251 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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252 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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253 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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254 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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255 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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256 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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257 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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258 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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259 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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260 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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261 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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262 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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263 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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264 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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265 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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266 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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267 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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268 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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269 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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270 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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271 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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272 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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273 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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274 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
275 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
277 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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236 237 238 239 240
|
|
236 17F+1 0.00000
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|
237 17F-1 0.00000 0.00001
|
|
238 17F+2 0.00000 0.00000 0.00001
|
|
239 17F-2 0.00000 0.00000 0.00000 0.00001
|
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240 17F+3 0.00000 0.00000 0.00000 -0.00001 0.00001
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241 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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242 18F 0 0.00000 0.00000 0.00001 0.00000 0.00000
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243 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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244 18F-1 0.00000 0.00001 0.00000 0.00000 0.00000
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245 18F+2 0.00000 0.00000 0.00002 0.00000 0.00000
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246 18F-2 0.00000 0.00000 0.00000 0.00001 -0.00001
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247 18F+3 0.00000 0.00000 0.00000 -0.00001 0.00001
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248 18F-3 0.00000 0.00000 0.00001 0.00000 0.00000
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249 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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250 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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251 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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252 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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253 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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254 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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255 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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256 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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257 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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258 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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259 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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260 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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261 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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262 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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263 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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264 20G-3 0.00000 0.00000 0.00001 0.00000 0.00000
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265 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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266 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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267 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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268 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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269 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
270 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
271 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
272 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
273 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
274 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
275 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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|
277 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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|
241 242 243 244 245
|
|
241 17F-3 0.00000
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|
242 18F 0 0.00001 0.00002
|
|
243 18F+1 0.00000 0.00000 0.00000
|
|
244 18F-1 0.00000 0.00000 0.00000 0.00002
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|
245 18F+2 0.00001 0.00003 0.00000 0.00000 0.00004
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|
246 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
247 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
248 18F-3 0.00001 0.00002 0.00000 0.00001 0.00003
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249 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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250 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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251 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
252 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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253 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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254 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
255 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
256 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
257 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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258 20G 0 0.00000 0.00000 0.00000 0.00000 0.00001
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|
259 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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260 20G-1 0.00000 0.00001 0.00000 0.00000 0.00001
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|
261 20G+2 0.00000 0.00000 0.00000 0.00000 0.00001
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|
262 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
263 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
264 20G-3 0.00000 0.00001 0.00000 0.00000 0.00001
|
|
265 20G+4 0.00000 -0.00001 0.00000 0.00000 -0.00001
|
|
266 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
267 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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268 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
269 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
270 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
271 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
272 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
273 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
274 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
275 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
277 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
246 247 248 249 250
|
|
246 18F-2 0.00001
|
|
247 18F+3 -0.00001 0.00001
|
|
248 18F-3 0.00000 0.00000 0.00002
|
|
249 19G 0 0.00000 0.00000 0.00000 0.00000
|
|
250 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
252 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
253 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
257 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
260 20G-1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
261 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
262 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
263 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
264 20G-3 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
265 20G+4 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
266 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
267 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
268 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
269 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
270 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
271 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
272 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
273 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
274 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
275 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
277 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 252 253 254 255
|
|
251 19G-1 0.00000
|
|
252 19G+2 0.00000 0.00000
|
|
253 19G-2 0.00000 0.00000 0.00000
|
|
254 19G+3 0.00000 0.00000 0.00000 0.00000
|
|
255 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
257 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
260 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
261 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
262 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
263 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
264 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
265 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
266 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
267 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
268 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
269 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
270 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
271 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
272 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
273 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
274 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
275 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
277 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 257 258 259 260
|
|
256 19G+4 0.00000
|
|
257 19G-4 0.00000 0.00000
|
|
258 20G 0 0.00000 0.00000 0.00000
|
|
259 20G+1 0.00000 0.00000 0.00000 0.00000
|
|
260 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
261 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
262 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
263 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
264 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
265 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
266 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
267 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
268 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
269 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
270 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
271 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
272 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
273 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
274 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
275 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
277 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
261 262 263 264 265
|
|
261 20G+2 0.00000
|
|
262 20G-2 0.00000 0.00000
|
|
263 20G+3 0.00000 0.00000 0.00000
|
|
264 20G-3 0.00000 0.00000 0.00000 0.00000
|
|
265 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
266 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
267 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
268 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
269 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
270 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
271 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
272 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
273 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
274 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
275 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
277 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
266 267 268 269 270
|
|
266 20G-4 0.00000
|
|
267 21H 0 0.00000 0.00000
|
|
268 21H+1 0.00000 0.00000 0.00000
|
|
269 21H-1 0.00000 0.00000 0.00000 0.00000
|
|
270 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
271 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
272 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
273 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
274 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
275 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
277 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
271 272 273 274 275
|
|
271 21H-2 0.00000
|
|
272 21H+3 0.00000 0.00000
|
|
273 21H-3 0.00000 0.00000 0.00000
|
|
274 21H+4 0.00000 0.00000 0.00000 0.00000
|
|
275 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
277 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 277
|
|
276 21H+5 0.00000
|
|
277 21H-5 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 S 1S 1.08154
|
|
2 2S -0.10373 0.12852
|
|
3 3S 0.18369 -0.23372 0.45393
|
|
4 4S -0.05407 0.06774 -0.13686 0.04226
|
|
5 5S 0.03125 -0.04286 0.14792 -0.05595 0.18522
|
|
6 6S 0.04398 -0.06121 0.20351 -0.07498 0.23995
|
|
7 7S 0.01407 -0.01951 0.06734 -0.02315 0.07259
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ -0.00190 0.00239 -0.00832 0.00107 -0.00643
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00281 -0.00431 0.01630 -0.00229 0.01383
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00223 -0.00322 0.01084 -0.00362 0.01045
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00705 -0.00954 0.03551 -0.01085 0.03624
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00838 -0.01132 0.04072 -0.01355 0.04519
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00228 -0.00313 0.01093 -0.00381 0.01242
|
|
26 14D 0 0.00121 -0.00169 0.00599 -0.00212 0.00708
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00127 -0.00165 0.00629 -0.00230 0.00857
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00095 -0.00135 0.00490 -0.00178 0.00597
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00086 -0.00111 0.00486 -0.00140 0.00545
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00035 -0.00048 0.00165 -0.00060 0.00192
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00020 -0.00030 0.00135 -0.00032 0.00123
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00032 -0.00042 0.00116 -0.00038 0.00100
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 -0.00001 0.00048 -0.00012 0.00076
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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273 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
274 21H+4 -0.00001 0.00000 0.00000 0.00000 0.00000
|
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275 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
276 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
277 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 232 233 234 235
|
|
231 16F+2 0.00000
|
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232 16F-2 0.00000 0.00000
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233 16F+3 0.00000 0.00000 0.00000
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|
234 16F-3 0.00000 0.00000 0.00000 0.00000
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|
235 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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236 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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237 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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238 17F+2 0.00000 0.00000 0.00000 0.00000 0.00001
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239 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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240 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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241 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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242 18F 0 0.00000 0.00000 0.00000 0.00000 0.00001
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243 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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244 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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245 18F+2 0.00000 0.00000 0.00000 0.00000 0.00001
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246 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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247 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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248 18F-3 0.00000 0.00000 0.00000 0.00000 0.00001
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249 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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250 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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251 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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252 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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253 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
254 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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255 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
257 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
260 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
261 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
262 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
263 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
264 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
265 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
266 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
267 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
268 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
269 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
270 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
271 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
272 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
273 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
274 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
275 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
277 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 237 238 239 240
|
|
236 17F+1 0.00000
|
|
237 17F-1 0.00000 0.00001
|
|
238 17F+2 0.00000 0.00000 0.00001
|
|
239 17F-2 0.00000 0.00000 0.00000 0.00001
|
|
240 17F+3 0.00000 0.00000 0.00000 -0.00001 0.00001
|
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241 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
242 18F 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
243 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
244 18F-1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
245 18F+2 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
246 18F-2 0.00000 0.00000 0.00000 0.00001 -0.00001
|
|
247 18F+3 0.00000 0.00000 0.00000 -0.00001 0.00001
|
|
248 18F-3 0.00000 0.00000 0.00001 0.00000 0.00000
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249 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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250 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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251 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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252 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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253 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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254 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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255 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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256 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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257 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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258 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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259 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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260 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
261 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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262 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
263 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
264 20G-3 0.00000 0.00000 0.00001 0.00000 0.00000
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|
265 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
266 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
267 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
268 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
269 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
270 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
271 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
272 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
273 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
274 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
275 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
277 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 242 243 244 245
|
|
241 17F-3 0.00000
|
|
242 18F 0 0.00001 0.00002
|
|
243 18F+1 0.00000 0.00000 0.00000
|
|
244 18F-1 0.00000 0.00000 0.00000 0.00002
|
|
245 18F+2 0.00001 0.00003 0.00000 0.00000 0.00004
|
|
246 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
247 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
248 18F-3 0.00001 0.00002 0.00000 0.00001 0.00003
|
|
249 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
250 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
252 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
253 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
257 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 20G 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
259 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
260 20G-1 0.00000 0.00001 0.00000 0.00000 0.00001
|
|
261 20G+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
262 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
263 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
264 20G-3 0.00000 0.00001 0.00000 0.00000 0.00001
|
|
265 20G+4 0.00000 -0.00001 0.00000 0.00000 -0.00001
|
|
266 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
267 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
268 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
269 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
270 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
271 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
272 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
273 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
274 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
275 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
277 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
246 247 248 249 250
|
|
246 18F-2 0.00001
|
|
247 18F+3 -0.00001 0.00001
|
|
248 18F-3 0.00000 0.00000 0.00002
|
|
249 19G 0 0.00000 0.00000 0.00000 0.00000
|
|
250 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
252 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
253 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
257 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
260 20G-1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
261 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
262 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
263 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
264 20G-3 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
265 20G+4 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
266 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
267 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
268 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
269 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
270 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
271 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
272 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
273 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
274 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
275 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
277 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 252 253 254 255
|
|
251 19G-1 0.00000
|
|
252 19G+2 0.00000 0.00000
|
|
253 19G-2 0.00000 0.00000 0.00000
|
|
254 19G+3 0.00000 0.00000 0.00000 0.00000
|
|
255 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
257 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
260 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
261 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
262 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
263 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
264 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
265 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
266 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
267 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
268 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
269 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
270 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
271 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
272 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
273 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
274 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
275 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
277 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 257 258 259 260
|
|
256 19G+4 0.00000
|
|
257 19G-4 0.00000 0.00000
|
|
258 20G 0 0.00000 0.00000 0.00000
|
|
259 20G+1 0.00000 0.00000 0.00000 0.00000
|
|
260 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
261 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
262 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
263 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
264 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
265 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
266 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
267 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
268 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
269 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
270 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
271 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
272 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
273 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
274 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
275 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
277 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
261 262 263 264 265
|
|
261 20G+2 0.00000
|
|
262 20G-2 0.00000 0.00000
|
|
263 20G+3 0.00000 0.00000 0.00000
|
|
264 20G-3 0.00000 0.00000 0.00000 0.00000
|
|
265 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
266 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
267 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
268 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
269 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
270 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
271 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
272 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
273 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
274 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
275 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
277 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
266 267 268 269 270
|
|
266 20G-4 0.00000
|
|
267 21H 0 0.00000 0.00000
|
|
268 21H+1 0.00000 0.00000 0.00000
|
|
269 21H-1 0.00000 0.00000 0.00000 0.00000
|
|
270 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
271 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
272 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
273 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
274 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
275 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
277 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
271 272 273 274 275
|
|
271 21H-2 0.00000
|
|
272 21H+3 0.00000 0.00000
|
|
273 21H-3 0.00000 0.00000 0.00000
|
|
274 21H+4 0.00000 0.00000 0.00000 0.00000
|
|
275 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
277 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 277
|
|
276 21H+5 0.00000
|
|
277 21H-5 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 S 1S 2.16308
|
|
2 2S -0.03337 0.25704
|
|
3 3S -0.12197 0.43112 0.90786
|
|
4 4S -0.02077 0.09728 0.24451 0.08452
|
|
5 5S 0.00656 -0.03921 -0.18828 -0.09794 0.37045
|
|
6 6S 0.00509 -0.03308 -0.16267 -0.09354 0.42503
|
|
7 7S 0.00087 -0.00582 -0.03067 -0.01765 0.09101
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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265 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
266 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
267 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
268 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
269 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
270 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
271 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
272 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
273 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
274 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
275 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
277 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 242 243 244 245
|
|
241 17F-3 0.00001
|
|
242 18F 0 0.00000 0.00005
|
|
243 18F+1 0.00000 0.00000 0.00000
|
|
244 18F-1 0.00000 0.00000 0.00000 0.00005
|
|
245 18F+2 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
246 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
247 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
248 18F-3 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
249 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
250 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
252 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
253 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
257 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
260 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
261 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
262 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
263 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
264 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
265 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
266 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
267 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
268 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
269 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
270 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
271 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
272 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
273 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
274 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
275 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
277 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
246 247 248 249 250
|
|
246 18F-2 0.00002
|
|
247 18F+3 0.00000 0.00002
|
|
248 18F-3 0.00000 0.00000 0.00004
|
|
249 19G 0 0.00000 0.00000 0.00000 0.00000
|
|
250 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
252 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
253 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
257 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
260 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
261 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
262 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
263 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
264 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
265 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
266 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
267 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
268 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
269 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
270 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
271 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
272 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
273 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
274 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
275 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
277 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 252 253 254 255
|
|
251 19G-1 0.00000
|
|
252 19G+2 0.00000 0.00000
|
|
253 19G-2 0.00000 0.00000 0.00000
|
|
254 19G+3 0.00000 0.00000 0.00000 0.00000
|
|
255 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
257 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
260 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
261 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
262 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
263 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
264 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
265 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
266 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
267 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
268 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
269 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
270 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
271 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
272 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
273 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
274 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
275 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
277 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 257 258 259 260
|
|
256 19G+4 0.00000
|
|
257 19G-4 0.00000 0.00000
|
|
258 20G 0 0.00000 0.00000 0.00000
|
|
259 20G+1 0.00000 0.00000 0.00000 0.00000
|
|
260 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
261 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
262 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
263 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
264 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
265 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
266 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
267 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
268 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
269 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
270 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
271 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
272 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
273 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
274 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
275 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
277 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
261 262 263 264 265
|
|
261 20G+2 0.00000
|
|
262 20G-2 0.00000 0.00000
|
|
263 20G+3 0.00000 0.00000 0.00000
|
|
264 20G-3 0.00000 0.00000 0.00000 0.00001
|
|
265 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
266 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
267 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
268 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
269 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
270 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
271 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
272 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
273 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
274 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
275 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
277 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
266 267 268 269 270
|
|
266 20G-4 0.00000
|
|
267 21H 0 0.00000 0.00000
|
|
268 21H+1 0.00000 0.00000 0.00000
|
|
269 21H-1 0.00000 0.00000 0.00000 0.00000
|
|
270 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
271 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
272 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
273 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
274 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
275 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
277 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
271 272 273 274 275
|
|
271 21H-2 0.00000
|
|
272 21H+3 0.00000 0.00000
|
|
273 21H-3 0.00000 0.00000 0.00000
|
|
274 21H+4 0.00000 0.00000 0.00000 0.00000
|
|
275 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
277 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 277
|
|
276 21H+5 0.00000
|
|
277 21H-5 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 S 1S 1.99951 0.99975 0.99975 0.00000
|
|
2 2S 0.67381 0.33690 0.33690 0.00000
|
|
3 3S 1.07981 0.53990 0.53990 0.00000
|
|
4 4S 0.19271 0.09636 0.09636 0.00000
|
|
5 5S 0.58641 0.29321 0.29321 0.00000
|
|
6 6S 0.93886 0.46943 0.46943 0.00000
|
|
7 7S 0.37187 0.18593 0.18593 0.00000
|
|
8 8PX 0.64448 0.32224 0.32224 0.00000
|
|
9 8PY 0.65020 0.32510 0.32510 0.00000
|
|
10 8PZ 0.65539 0.32769 0.32769 0.00000
|
|
11 9PX 1.27142 0.63571 0.63571 0.00000
|
|
12 9PY 1.27149 0.63575 0.63575 0.00000
|
|
13 9PZ 1.27002 0.63501 0.63501 0.00000
|
|
14 10PX 0.13811 0.06906 0.06906 0.00000
|
|
15 10PY 0.15385 0.07693 0.07693 0.00000
|
|
16 10PZ 0.17727 0.08864 0.08864 0.00000
|
|
17 11PX 0.32672 0.16336 0.16336 0.00000
|
|
18 11PY 0.39804 0.19902 0.19902 0.00000
|
|
19 11PZ 0.53252 0.26626 0.26626 0.00000
|
|
20 12PX 0.36291 0.18146 0.18146 0.00000
|
|
21 12PY 0.20921 0.10461 0.10461 0.00000
|
|
22 12PZ 0.39800 0.19900 0.19900 0.00000
|
|
23 13PX 0.04778 0.02389 0.02389 0.00000
|
|
24 13PY 0.01675 0.00837 0.00837 0.00000
|
|
25 13PZ 0.03595 0.01797 0.01797 0.00000
|
|
26 14D 0 0.05539 0.02769 0.02769 0.00000
|
|
27 14D+1 0.01143 0.00572 0.00572 0.00000
|
|
28 14D-1 0.06665 0.03333 0.03333 0.00000
|
|
29 14D+2 0.06019 0.03010 0.03010 0.00000
|
|
30 14D-2 0.12368 0.06184 0.06184 0.00000
|
|
31 15D 0 0.06294 0.03147 0.03147 0.00000
|
|
32 15D+1 0.01501 0.00751 0.00751 0.00000
|
|
33 15D-1 0.10858 0.05429 0.05429 0.00000
|
|
34 15D+2 0.09425 0.04713 0.04713 0.00000
|
|
35 15D-2 0.09788 0.04894 0.04894 0.00000
|
|
36 16D 0 0.00876 0.00438 0.00438 0.00000
|
|
37 16D+1 0.00234 0.00117 0.00117 0.00000
|
|
38 16D-1 0.01981 0.00991 0.00991 0.00000
|
|
39 16D+2 0.01745 0.00873 0.00873 0.00000
|
|
40 16D-2 0.01399 0.00700 0.00700 0.00000
|
|
41 17D 0 0.00186 0.00093 0.00093 0.00000
|
|
42 17D+1 0.00044 0.00022 0.00022 0.00000
|
|
43 17D-1 0.00394 0.00197 0.00197 0.00000
|
|
44 17D+2 0.00358 0.00179 0.00179 0.00000
|
|
45 17D-2 0.00289 0.00144 0.00144 0.00000
|
|
46 18F 0 0.00290 0.00145 0.00145 0.00000
|
|
47 18F+1 -0.00013 -0.00007 -0.00007 0.00000
|
|
48 18F-1 0.02168 0.01084 0.01084 0.00000
|
|
49 18F+2 0.00875 0.00437 0.00437 0.00000
|
|
50 18F-2 0.01624 0.00812 0.00812 0.00000
|
|
51 18F+3 0.00536 0.00268 0.00268 0.00000
|
|
52 18F-3 0.00344 0.00172 0.00172 0.00000
|
|
53 19F 0 0.00459 0.00229 0.00229 0.00000
|
|
54 19F+1 0.00003 0.00001 0.00001 0.00000
|
|
55 19F-1 0.01753 0.00876 0.00876 0.00000
|
|
56 19F+2 0.00621 0.00311 0.00311 0.00000
|
|
57 19F-2 0.01236 0.00618 0.00618 0.00000
|
|
58 19F+3 0.00519 0.00260 0.00260 0.00000
|
|
59 19F-3 0.00382 0.00191 0.00191 0.00000
|
|
60 20F 0 0.00114 0.00057 0.00057 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00375 0.00187 0.00187 0.00000
|
|
63 20F+2 0.00234 0.00117 0.00117 0.00000
|
|
64 20F-2 0.00189 0.00094 0.00094 0.00000
|
|
65 20F+3 0.00119 0.00060 0.00060 0.00000
|
|
66 20F-3 0.00149 0.00074 0.00074 0.00000
|
|
67 21G 0 0.00188 0.00094 0.00094 0.00000
|
|
68 21G+1 0.00019 0.00010 0.00010 0.00000
|
|
69 21G-1 0.00167 0.00084 0.00084 0.00000
|
|
70 21G+2 0.00372 0.00186 0.00186 0.00000
|
|
71 21G-2 0.00059 0.00029 0.00029 0.00000
|
|
72 21G+3 0.00248 0.00124 0.00124 0.00000
|
|
73 21G-3 0.00125 0.00062 0.00062 0.00000
|
|
74 21G+4 0.00172 0.00086 0.00086 0.00000
|
|
75 21G-4 0.00367 0.00184 0.00184 0.00000
|
|
76 22G 0 0.00031 0.00015 0.00015 0.00000
|
|
77 22G+1 0.00002 0.00001 0.00001 0.00000
|
|
78 22G-1 0.00059 0.00030 0.00030 0.00000
|
|
79 22G+2 0.00072 0.00036 0.00036 0.00000
|
|
80 22G-2 0.00008 0.00004 0.00004 0.00000
|
|
81 22G+3 0.00055 0.00027 0.00027 0.00000
|
|
82 22G-3 0.00061 0.00030 0.00030 0.00000
|
|
83 22G+4 0.00041 0.00021 0.00021 0.00000
|
|
84 22G-4 0.00053 0.00027 0.00027 0.00000
|
|
85 23H 0 0.00042 0.00021 0.00021 0.00000
|
|
86 23H+1 0.00002 0.00001 0.00001 0.00000
|
|
87 23H-1 0.00037 0.00018 0.00018 0.00000
|
|
88 23H+2 0.00069 0.00035 0.00035 0.00000
|
|
89 23H-2 0.00004 0.00002 0.00002 0.00000
|
|
90 23H+3 0.00013 0.00007 0.00007 0.00000
|
|
91 23H-3 0.00051 0.00025 0.00025 0.00000
|
|
92 23H+4 0.00032 0.00016 0.00016 0.00000
|
|
93 23H-4 0.00081 0.00041 0.00041 0.00000
|
|
94 23H+5 0.00016 0.00008 0.00008 0.00000
|
|
95 23H-5 0.00010 0.00005 0.00005 0.00000
|
|
96 2 O 1S 1.12344 0.56172 0.56172 0.00000
|
|
97 2S 0.78317 0.39159 0.39159 0.00000
|
|
98 3S 0.09557 0.04778 0.04778 0.00000
|
|
99 4S 0.57951 0.28975 0.28975 0.00000
|
|
100 5S 0.91903 0.45951 0.45951 0.00000
|
|
101 6S 0.25558 0.12779 0.12779 0.00000
|
|
102 7PX 0.09017 0.04508 0.04508 0.00000
|
|
103 7PY 0.09931 0.04965 0.04965 0.00000
|
|
104 7PZ 0.11676 0.05838 0.05838 0.00000
|
|
105 8PX 0.25536 0.12768 0.12768 0.00000
|
|
106 8PY 0.28406 0.14203 0.14203 0.00000
|
|
107 8PZ 0.32867 0.16433 0.16433 0.00000
|
|
108 9PX 0.48279 0.24139 0.24139 0.00000
|
|
109 9PY 0.52380 0.26190 0.26190 0.00000
|
|
110 9PZ 0.58920 0.29460 0.29460 0.00000
|
|
111 10PX 0.45052 0.22526 0.22526 0.00000
|
|
112 10PY 0.44468 0.22234 0.22234 0.00000
|
|
113 10PZ 0.51185 0.25593 0.25593 0.00000
|
|
114 11PX 0.14746 0.07373 0.07373 0.00000
|
|
115 11PY 0.08742 0.04371 0.04371 0.00000
|
|
116 11PZ 0.12310 0.06155 0.06155 0.00000
|
|
117 12D 0 0.00002 0.00001 0.00001 0.00000
|
|
118 12D+1 0.00001 0.00001 0.00001 0.00000
|
|
119 12D-1 0.00005 0.00003 0.00003 0.00000
|
|
120 12D+2 0.00004 0.00002 0.00002 0.00000
|
|
121 12D-2 0.00003 0.00002 0.00002 0.00000
|
|
122 13D 0 0.00028 0.00014 0.00014 0.00000
|
|
123 13D+1 0.00016 0.00008 0.00008 0.00000
|
|
124 13D-1 0.00071 0.00035 0.00035 0.00000
|
|
125 13D+2 0.00055 0.00028 0.00028 0.00000
|
|
126 13D-2 0.00045 0.00022 0.00022 0.00000
|
|
127 14D 0 0.00276 0.00138 0.00138 0.00000
|
|
128 14D+1 0.00153 0.00077 0.00077 0.00000
|
|
129 14D-1 0.00542 0.00271 0.00271 0.00000
|
|
130 14D+2 0.00436 0.00218 0.00218 0.00000
|
|
131 14D-2 0.00440 0.00220 0.00220 0.00000
|
|
132 15D 0 0.00464 0.00232 0.00232 0.00000
|
|
133 15D+1 0.00275 0.00137 0.00137 0.00000
|
|
134 15D-1 0.00404 0.00202 0.00202 0.00000
|
|
135 15D+2 0.00456 0.00228 0.00228 0.00000
|
|
136 15D-2 0.00738 0.00369 0.00369 0.00000
|
|
137 16F 0 0.00000 0.00000 0.00000 0.00000
|
|
138 16F+1 0.00000 0.00000 0.00000 0.00000
|
|
139 16F-1 0.00000 0.00000 0.00000 0.00000
|
|
140 16F+2 0.00000 0.00000 0.00000 0.00000
|
|
141 16F-2 0.00000 0.00000 0.00000 0.00000
|
|
142 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
143 16F-3 0.00000 0.00000 0.00000 0.00000
|
|
144 17F 0 0.00010 0.00005 0.00005 0.00000
|
|
145 17F+1 0.00000 0.00000 0.00000 0.00000
|
|
146 17F-1 0.00022 0.00011 0.00011 0.00000
|
|
147 17F+2 0.00022 0.00011 0.00011 0.00000
|
|
148 17F-2 0.00017 0.00008 0.00008 0.00000
|
|
149 17F+3 0.00015 0.00007 0.00007 0.00000
|
|
150 17F-3 0.00013 0.00006 0.00006 0.00000
|
|
151 18F 0 0.00036 0.00018 0.00018 0.00000
|
|
152 18F+1 -0.00002 -0.00001 -0.00001 0.00000
|
|
153 18F-1 0.00110 0.00055 0.00055 0.00000
|
|
154 18F+2 0.00059 0.00030 0.00030 0.00000
|
|
155 18F-2 0.00066 0.00033 0.00033 0.00000
|
|
156 18F+3 0.00066 0.00033 0.00033 0.00000
|
|
157 18F-3 0.00041 0.00020 0.00020 0.00000
|
|
158 19G 0 0.00000 0.00000 0.00000 0.00000
|
|
159 19G+1 0.00000 0.00000 0.00000 0.00000
|
|
160 19G-1 0.00000 0.00000 0.00000 0.00000
|
|
161 19G+2 0.00000 0.00000 0.00000 0.00000
|
|
162 19G-2 0.00000 0.00000 0.00000 0.00000
|
|
163 19G+3 0.00000 0.00000 0.00000 0.00000
|
|
164 19G-3 0.00000 0.00000 0.00000 0.00000
|
|
165 19G+4 0.00000 0.00000 0.00000 0.00000
|
|
166 19G-4 0.00000 0.00000 0.00000 0.00000
|
|
167 20G 0 0.00003 0.00001 0.00001 0.00000
|
|
168 20G+1 0.00000 0.00000 0.00000 0.00000
|
|
169 20G-1 0.00008 0.00004 0.00004 0.00000
|
|
170 20G+2 0.00006 0.00003 0.00003 0.00000
|
|
171 20G-2 0.00001 0.00000 0.00000 0.00000
|
|
172 20G+3 0.00007 0.00003 0.00003 0.00000
|
|
173 20G-3 0.00009 0.00004 0.00004 0.00000
|
|
174 20G+4 0.00003 0.00002 0.00002 0.00000
|
|
175 20G-4 0.00004 0.00002 0.00002 0.00000
|
|
176 21H 0 0.00000 0.00000 0.00000 0.00000
|
|
177 21H+1 0.00000 0.00000 0.00000 0.00000
|
|
178 21H-1 0.00000 0.00000 0.00000 0.00000
|
|
179 21H+2 0.00000 0.00000 0.00000 0.00000
|
|
180 21H-2 0.00000 0.00000 0.00000 0.00000
|
|
181 21H+3 0.00000 0.00000 0.00000 0.00000
|
|
182 21H-3 0.00000 0.00000 0.00000 0.00000
|
|
183 21H+4 0.00000 0.00000 0.00000 0.00000
|
|
184 21H-4 0.00000 0.00000 0.00000 0.00000
|
|
185 21H+5 0.00000 0.00000 0.00000 0.00000
|
|
186 21H-5 0.00000 0.00000 0.00000 0.00000
|
|
187 3 O 1S 1.12344 0.56172 0.56172 0.00000
|
|
188 2S 0.78317 0.39159 0.39159 0.00000
|
|
189 3S 0.09557 0.04778 0.04778 0.00000
|
|
190 4S 0.57951 0.28975 0.28975 0.00000
|
|
191 5S 0.91903 0.45951 0.45951 0.00000
|
|
192 6S 0.25558 0.12779 0.12779 0.00000
|
|
193 7PX 0.09017 0.04508 0.04508 0.00000
|
|
194 7PY 0.09931 0.04965 0.04965 0.00000
|
|
195 7PZ 0.11676 0.05838 0.05838 0.00000
|
|
196 8PX 0.25536 0.12768 0.12768 0.00000
|
|
197 8PY 0.28406 0.14203 0.14203 0.00000
|
|
198 8PZ 0.32867 0.16433 0.16433 0.00000
|
|
199 9PX 0.48279 0.24139 0.24139 0.00000
|
|
200 9PY 0.52380 0.26190 0.26190 0.00000
|
|
201 9PZ 0.58920 0.29460 0.29460 0.00000
|
|
202 10PX 0.45052 0.22526 0.22526 0.00000
|
|
203 10PY 0.44468 0.22234 0.22234 0.00000
|
|
204 10PZ 0.51185 0.25593 0.25593 0.00000
|
|
205 11PX 0.14746 0.07373 0.07373 0.00000
|
|
206 11PY 0.08742 0.04371 0.04371 0.00000
|
|
207 11PZ 0.12310 0.06155 0.06155 0.00000
|
|
208 12D 0 0.00002 0.00001 0.00001 0.00000
|
|
209 12D+1 0.00001 0.00001 0.00001 0.00000
|
|
210 12D-1 0.00005 0.00003 0.00003 0.00000
|
|
211 12D+2 0.00004 0.00002 0.00002 0.00000
|
|
212 12D-2 0.00003 0.00002 0.00002 0.00000
|
|
213 13D 0 0.00028 0.00014 0.00014 0.00000
|
|
214 13D+1 0.00016 0.00008 0.00008 0.00000
|
|
215 13D-1 0.00071 0.00035 0.00035 0.00000
|
|
216 13D+2 0.00055 0.00028 0.00028 0.00000
|
|
217 13D-2 0.00045 0.00022 0.00022 0.00000
|
|
218 14D 0 0.00276 0.00138 0.00138 0.00000
|
|
219 14D+1 0.00153 0.00077 0.00077 0.00000
|
|
220 14D-1 0.00542 0.00271 0.00271 0.00000
|
|
221 14D+2 0.00436 0.00218 0.00218 0.00000
|
|
222 14D-2 0.00440 0.00220 0.00220 0.00000
|
|
223 15D 0 0.00464 0.00232 0.00232 0.00000
|
|
224 15D+1 0.00275 0.00137 0.00137 0.00000
|
|
225 15D-1 0.00404 0.00202 0.00202 0.00000
|
|
226 15D+2 0.00456 0.00228 0.00228 0.00000
|
|
227 15D-2 0.00738 0.00369 0.00369 0.00000
|
|
228 16F 0 0.00000 0.00000 0.00000 0.00000
|
|
229 16F+1 0.00000 0.00000 0.00000 0.00000
|
|
230 16F-1 0.00000 0.00000 0.00000 0.00000
|
|
231 16F+2 0.00000 0.00000 0.00000 0.00000
|
|
232 16F-2 0.00000 0.00000 0.00000 0.00000
|
|
233 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
234 16F-3 0.00000 0.00000 0.00000 0.00000
|
|
235 17F 0 0.00010 0.00005 0.00005 0.00000
|
|
236 17F+1 0.00000 0.00000 0.00000 0.00000
|
|
237 17F-1 0.00022 0.00011 0.00011 0.00000
|
|
238 17F+2 0.00022 0.00011 0.00011 0.00000
|
|
239 17F-2 0.00017 0.00008 0.00008 0.00000
|
|
240 17F+3 0.00015 0.00007 0.00007 0.00000
|
|
241 17F-3 0.00013 0.00006 0.00006 0.00000
|
|
242 18F 0 0.00036 0.00018 0.00018 0.00000
|
|
243 18F+1 -0.00002 -0.00001 -0.00001 0.00000
|
|
244 18F-1 0.00110 0.00055 0.00055 0.00000
|
|
245 18F+2 0.00059 0.00030 0.00030 0.00000
|
|
246 18F-2 0.00066 0.00033 0.00033 0.00000
|
|
247 18F+3 0.00066 0.00033 0.00033 0.00000
|
|
248 18F-3 0.00041 0.00020 0.00020 0.00000
|
|
249 19G 0 0.00000 0.00000 0.00000 0.00000
|
|
250 19G+1 0.00000 0.00000 0.00000 0.00000
|
|
251 19G-1 0.00000 0.00000 0.00000 0.00000
|
|
252 19G+2 0.00000 0.00000 0.00000 0.00000
|
|
253 19G-2 0.00000 0.00000 0.00000 0.00000
|
|
254 19G+3 0.00000 0.00000 0.00000 0.00000
|
|
255 19G-3 0.00000 0.00000 0.00000 0.00000
|
|
256 19G+4 0.00000 0.00000 0.00000 0.00000
|
|
257 19G-4 0.00000 0.00000 0.00000 0.00000
|
|
258 20G 0 0.00003 0.00001 0.00001 0.00000
|
|
259 20G+1 0.00000 0.00000 0.00000 0.00000
|
|
260 20G-1 0.00008 0.00004 0.00004 0.00000
|
|
261 20G+2 0.00006 0.00003 0.00003 0.00000
|
|
262 20G-2 0.00001 0.00000 0.00000 0.00000
|
|
263 20G+3 0.00007 0.00003 0.00003 0.00000
|
|
264 20G-3 0.00009 0.00004 0.00004 0.00000
|
|
265 20G+4 0.00003 0.00002 0.00002 0.00000
|
|
266 20G-4 0.00004 0.00002 0.00002 0.00000
|
|
267 21H 0 0.00000 0.00000 0.00000 0.00000
|
|
268 21H+1 0.00000 0.00000 0.00000 0.00000
|
|
269 21H-1 0.00000 0.00000 0.00000 0.00000
|
|
270 21H+2 0.00000 0.00000 0.00000 0.00000
|
|
271 21H-2 0.00000 0.00000 0.00000 0.00000
|
|
272 21H+3 0.00000 0.00000 0.00000 0.00000
|
|
273 21H-3 0.00000 0.00000 0.00000 0.00000
|
|
274 21H+4 0.00000 0.00000 0.00000 0.00000
|
|
275 21H-4 0.00000 0.00000 0.00000 0.00000
|
|
276 21H+5 0.00000 0.00000 0.00000 0.00000
|
|
277 21H-5 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3
|
|
1 S 14.277056 0.520734 0.520734
|
|
2 O 0.520734 7.834078 -0.014073
|
|
3 O 0.520734 -0.014073 7.834078
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3
|
|
1 S 0.000000 0.000000 0.000000
|
|
2 O 0.000000 0.000000 0.000000
|
|
3 O 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 S 0.681477 0.000000
|
|
2 O -0.340738 0.000000
|
|
3 O -0.340738 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 S 0.681477 0.000000
|
|
2 O -0.340738 0.000000
|
|
3 O -0.340738 0.000000
|
|
Electronic spatial extent (au): <R**2>= 156.6974
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 2.0810 Tot= 2.0810
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -20.6802 YY= -27.8211 ZZ= -22.7988
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 3.0865 YY= -4.0544 ZZ= 0.9679
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -0.5916 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.2623 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 1.9731 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -18.8283 YYYY= -132.5716 ZZZZ= -41.6196 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -23.9398 XXZZ= -9.6824 YYZZ= -27.5675
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 1.075175357906D+02 E-N=-1.515633353106D+03 KE= 5.468834397127D+02
|
|
Symmetry A1 KE= 3.939720974674D+02
|
|
Symmetry A2 KE= 4.263615246474D+00
|
|
Symmetry B1 KE= 3.901408902180D+01
|
|
Symmetry B2 KE= 1.096336379770D+02
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1)--O -92.174905 121.183785
|
|
2 (B2)--O -20.625582 29.206277
|
|
3 (A1)--O -20.625554 29.206543
|
|
4 (A1)--O -9.153992 18.724682
|
|
5 (B1)--O -6.836154 17.585359
|
|
6 (B2)--O -6.834815 17.601331
|
|
7 (A1)--O -6.833720 17.631836
|
|
8 (A1)--O -1.497118 2.764194
|
|
9 (B2)--O -1.396462 2.960737
|
|
10 (A1)--O -0.871086 2.968930
|
|
11 (B2)--O -0.698789 2.680241
|
|
12 (A1)--O -0.691089 2.107468
|
|
13 (B1)--O -0.661010 1.921686
|
|
14 (B2)--O -0.544193 2.368232
|
|
15 (A2)--O -0.521624 2.131808
|
|
16 (A1)--O -0.498042 2.398611
|
|
17 (B1)--V 0.006465 2.018660
|
|
18 (A1)--V 0.143343 0.807955
|
|
19 (B2)--V 0.152916 0.663455
|
|
20 (A1)--V 0.184689 0.680894
|
|
21 (B1)--V 0.211721 0.728349
|
|
22 (A1)--V 0.289147 1.300325
|
|
23 (B2)--V 0.301220 0.991937
|
|
24 (A1)--V 0.342539 0.739370
|
|
25 (B2)--V 0.364206 1.150639
|
|
26 (A2)--V 0.387708 0.691870
|
|
27 (B1)--V 0.405853 1.164476
|
|
28 (A1)--V 0.417991 1.354900
|
|
29 (B1)--V 0.465755 0.810548
|
|
30 (B2)--V 0.484471 0.959836
|
|
31 (A1)--V 0.506612 1.570852
|
|
32 (A2)--V 0.522893 1.301530
|
|
33 (A1)--V 0.698635 1.513533
|
|
34 (B2)--V 0.701301 1.286553
|
|
35 (A1)--V 0.764730 1.946536
|
|
36 (B2)--V 0.802248 1.688208
|
|
37 (B1)--V 0.826724 1.033282
|
|
38 (A1)--V 0.853005 1.147600
|
|
39 (B1)--V 0.952624 1.942439
|
|
40 (A2)--V 0.975813 1.667837
|
|
41 (A1)--V 0.980365 2.292690
|
|
42 (B2)--V 1.000537 2.408415
|
|
43 (B1)--V 1.056057 1.920724
|
|
44 (B2)--V 1.060568 1.540882
|
|
45 (A1)--V 1.068505 1.977001
|
|
46 (A2)--V 1.118206 1.748759
|
|
47 (A1)--V 1.138367 1.839025
|
|
48 (B1)--V 1.158431 2.333963
|
|
49 (B2)--V 1.165099 1.612314
|
|
50 (A1)--V 1.167574 2.395111
|
|
51 (A2)--V 1.171099 1.391260
|
|
52 (A1)--V 1.302681 2.139711
|
|
53 (B2)--V 1.340008 2.125995
|
|
54 (B2)--V 1.392007 2.112591
|
|
55 (B1)--V 1.410025 1.953331
|
|
56 (A2)--V 1.421116 2.349859
|
|
57 (B1)--V 1.424512 1.833710
|
|
58 (A1)--V 1.435539 2.152487
|
|
59 (A1)--V 1.503827 2.956320
|
|
60 (B2)--V 1.524911 3.357839
|
|
61 (B2)--V 1.648293 2.660870
|
|
62 (B1)--V 1.877138 3.001091
|
|
63 (A2)--V 1.877687 2.904652
|
|
64 (A1)--V 1.901648 3.114680
|
|
65 (B2)--V 1.965944 2.995043
|
|
66 (A1)--V 2.005143 2.690089
|
|
67 (A1)--V 2.066773 3.280704
|
|
68 (B1)--V 2.081938 2.412268
|
|
69 (B2)--V 2.111938 3.169489
|
|
70 (A1)--V 2.154603 2.766236
|
|
71 (A2)--V 2.198104 2.887993
|
|
72 (B1)--V 2.200816 2.787709
|
|
73 (B2)--V 2.256132 3.318774
|
|
74 (B1)--V 2.269984 2.973473
|
|
75 (A1)--V 2.292592 2.992041
|
|
76 (B2)--V 2.314856 3.071086
|
|
77 (A2)--V 2.374495 2.766468
|
|
78 (A1)--V 2.388837 3.203837
|
|
79 (A2)--V 2.462711 2.971854
|
|
80 (B2)--V 2.499061 2.905604
|
|
81 (A1)--V 2.506524 3.590995
|
|
82 (B2)--V 2.513289 3.003492
|
|
83 (B1)--V 2.549430 3.191420
|
|
84 (A1)--V 2.595276 3.858752
|
|
85 (A2)--V 2.599005 3.013658
|
|
86 (B2)--V 2.707213 3.791199
|
|
87 (B1)--V 2.707718 3.160976
|
|
88 (A1)--V 2.732249 3.230650
|
|
89 (B1)--V 2.986467 4.149454
|
|
90 (A1)--V 3.035894 4.691532
|
|
91 (A2)--V 3.069677 4.385563
|
|
92 (B2)--V 3.085746 3.722198
|
|
93 (A2)--V 3.098419 3.754249
|
|
94 (B1)--V 3.148073 4.722674
|
|
95 (A1)--V 3.148118 4.327206
|
|
96 (A1)--V 3.163617 4.096253
|
|
97 (B2)--V 3.167255 3.638787
|
|
98 (A1)--V 3.240842 4.093146
|
|
99 (B2)--V 3.257244 4.283406
|
|
100 (B1)--V 3.317507 4.112553
|
|
101 (B2)--V 3.328324 4.951475
|
|
102 (A2)--V 3.379407 4.078597
|
|
103 (A1)--V 3.396114 5.010737
|
|
104 (B1)--V 3.498367 4.566443
|
|
105 (A2)--V 3.503643 4.076611
|
|
106 (A1)--V 3.508294 6.408541
|
|
107 (B2)--V 3.561058 4.805746
|
|
108 (B1)--V 3.590746 6.864640
|
|
109 (B2)--V 3.622563 5.612158
|
|
110 (A1)--V 3.794948 4.800575
|
|
111 (A1)--V 4.020355 7.164940
|
|
112 (B2)--V 4.258908 6.532738
|
|
113 (A2)--V 4.559321 6.140263
|
|
114 (B2)--V 4.563287 6.302599
|
|
115 (B1)--V 4.613541 7.398484
|
|
116 (A1)--V 4.666852 6.695313
|
|
117 (A2)--V 4.876954 7.964729
|
|
118 (A1)--V 4.882649 8.367419
|
|
119 (B1)--V 4.898722 8.026179
|
|
120 (B2)--V 4.903639 7.328082
|
|
121 (A2)--V 4.961342 6.441331
|
|
122 (B1)--V 4.974823 6.269402
|
|
123 (B2)--V 4.983075 7.263186
|
|
124 (A1)--V 4.985379 6.148061
|
|
125 (B2)--V 4.988263 7.228072
|
|
126 (B1)--V 5.003292 5.920638
|
|
127 (A1)--V 5.040689 6.752680
|
|
128 (B1)--V 5.048564 6.598853
|
|
129 (A1)--V 5.091521 7.945466
|
|
130 (B2)--V 5.108278 7.062752
|
|
131 (A2)--V 5.201084 6.084598
|
|
132 (A1)--V 5.251850 7.097706
|
|
133 (B2)--V 5.494276 6.563802
|
|
134 (B1)--V 5.526821 6.416717
|
|
135 (A1)--V 5.589752 7.649981
|
|
136 (B1)--V 5.708311 6.798886
|
|
137 (A1)--V 5.716047 7.261853
|
|
138 (A2)--V 5.736506 6.618648
|
|
139 (B2)--V 5.793125 7.480823
|
|
140 (B2)--V 5.828290 7.596925
|
|
141 (A1)--V 5.851752 8.075012
|
|
142 (A1)--V 5.857320 9.602315
|
|
143 (A2)--V 5.859041 6.881764
|
|
144 (B1)--V 5.887004 6.915008
|
|
145 (A1)--V 5.942420 7.702398
|
|
146 (B2)--V 5.956366 6.880637
|
|
147 (A2)--V 5.985016 6.560461
|
|
148 (B1)--V 6.037866 6.932050
|
|
149 (A1)--V 6.045336 7.338989
|
|
150 (B2)--V 6.071951 7.372080
|
|
151 (A1)--V 6.169661 7.311518
|
|
152 (A2)--V 6.178993 7.560054
|
|
153 (B1)--V 6.206987 7.514070
|
|
154 (B2)--V 6.362143 7.787656
|
|
155 (B1)--V 6.569833 7.185770
|
|
156 (A2)--V 6.571469 7.170854
|
|
157 (A1)--V 6.592745 7.647582
|
|
158 (B2)--V 6.754871 7.582784
|
|
159 (A1)--V 7.040464 11.195578
|
|
160 (B2)--V 7.054195 9.321761
|
|
161 (A2)--V 7.123675 8.016983
|
|
162 (B2)--V 7.137490 8.285237
|
|
163 (B1)--V 7.162822 8.047559
|
|
164 (A1)--V 7.181261 8.059843
|
|
165 (A1)--V 7.234529 9.048552
|
|
166 (A2)--V 7.366896 8.564023
|
|
167 (B2)--V 7.371007 8.450492
|
|
168 (B1)--V 7.548052 8.676095
|
|
169 (A2)--V 7.556121 8.673577
|
|
170 (B1)--V 7.565306 8.819804
|
|
171 (B2)--V 7.582543 8.360607
|
|
172 (A1)--V 7.594907 9.069028
|
|
173 (B2)--V 7.623989 9.006636
|
|
174 (A1)--V 7.644707 8.748409
|
|
175 (A2)--V 7.653588 8.598030
|
|
176 (B1)--V 7.755326 8.670634
|
|
177 (B2)--V 7.793826 9.079446
|
|
178 (A1)--V 7.898992 9.128595
|
|
179 (B2)--V 8.114916 9.166633
|
|
180 (B1)--V 8.135606 9.305519
|
|
181 (A2)--V 8.180606 9.434754
|
|
182 (A1)--V 8.359428 10.993421
|
|
183 (A1)--V 8.461065 10.927937
|
|
184 (A2)--V 8.510553 10.466635
|
|
185 (B1)--V 8.529631 10.604721
|
|
186 (A1)--V 8.621697 10.573091
|
|
187 (B2)--V 8.623919 12.015603
|
|
188 (B2)--V 8.821106 10.660955
|
|
189 (B1)--V 9.254260 14.375235
|
|
190 (A1)--V 9.267149 14.923797
|
|
191 (A2)--V 9.393488 13.375200
|
|
192 (B2)--V 9.545956 13.758777
|
|
193 (A1)--V 9.633536 13.997436
|
|
194 (B1)--V 9.842014 12.789185
|
|
195 (B2)--V 9.994195 12.933304
|
|
196 (A1)--V 10.200265 14.128647
|
|
197 (A2)--V 10.217952 13.931901
|
|
198 (B2)--V 10.902059 15.719043
|
|
199 (A1)--V 10.930411 16.658408
|
|
200 (B2)--V 12.012642 20.744606
|
|
201 (A1)--V 12.014921 20.163341
|
|
202 (B2)--V 14.206916 15.092635
|
|
203 (A2)--V 14.207655 15.087337
|
|
204 (B1)--V 14.222426 15.074732
|
|
205 (A1)--V 14.222493 15.074814
|
|
206 (B2)--V 14.223274 15.077558
|
|
207 (A2)--V 14.223355 15.076899
|
|
208 (A1)--V 14.228127 15.114813
|
|
209 (B1)--V 14.230740 15.110635
|
|
210 (B1)--V 14.308109 15.241843
|
|
211 (A2)--V 14.313923 15.237918
|
|
212 (A1)--V 14.314229 15.272820
|
|
213 (B2)--V 14.397574 15.362734
|
|
214 (A1)--V 14.536513 15.594539
|
|
215 (A2)--V 14.628046 15.686656
|
|
216 (B1)--V 14.663863 15.747260
|
|
217 (B2)--V 14.667695 16.027776
|
|
218 (A2)--V 14.761200 16.137772
|
|
219 (B1)--V 14.783681 16.193809
|
|
220 (B2)--V 14.791730 15.996408
|
|
221 (A1)--V 14.834752 16.583765
|
|
222 (A1)--V 14.948290 16.702668
|
|
223 (B2)--V 14.990017 16.514569
|
|
224 (B1)--V 15.988641 27.435789
|
|
225 (A2)--V 16.010760 27.442482
|
|
226 (B2)--V 16.111681 27.732959
|
|
227 (A1)--V 16.147053 27.171232
|
|
228 (A1)--V 17.280703 27.608556
|
|
229 (B2)--V 17.438937 27.592488
|
|
230 (A2)--V 18.463500 20.474709
|
|
231 (B2)--V 18.464328 20.478715
|
|
232 (B1)--V 18.476525 20.484226
|
|
233 (A1)--V 18.476532 20.491065
|
|
234 (A2)--V 18.574464 20.674592
|
|
235 (A1)--V 18.613538 20.805921
|
|
236 (B2)--V 18.616720 20.714469
|
|
237 (B1)--V 18.624008 20.829302
|
|
238 (A1)--V 18.888214 21.515535
|
|
239 (A2)--V 18.936925 21.604174
|
|
240 (B2)--V 18.979854 22.253260
|
|
241 (A2)--V 18.984420 22.323076
|
|
242 (B1)--V 19.006087 22.245350
|
|
243 (A1)--V 19.019763 22.252294
|
|
244 (B1)--V 19.033009 21.553803
|
|
245 (B2)--V 19.053111 21.929873
|
|
246 (B2)--V 19.206393 22.029519
|
|
247 (A1)--V 19.207545 21.982521
|
|
248 (B1)--V 19.264879 21.926216
|
|
249 (B2)--V 19.270045 21.600216
|
|
250 (A2)--V 19.272317 21.882237
|
|
251 (B2)--V 19.280572 22.347604
|
|
252 (B1)--V 19.332458 22.206766
|
|
253 (A2)--V 19.339517 22.098959
|
|
254 (A1)--V 19.362327 21.725711
|
|
255 (A1)--V 19.483522 22.327792
|
|
256 (B1)--V 19.610247 22.767546
|
|
257 (A2)--V 19.618609 22.762084
|
|
258 (B2)--V 19.640085 22.524185
|
|
259 (A1)--V 19.885653 23.534567
|
|
260 (A1)--V 20.075729 24.440092
|
|
261 (B2)--V 20.325504 25.070335
|
|
262 (A1)--V 22.014141 28.469577
|
|
263 (A2)--V 22.016259 28.442332
|
|
264 (B1)--V 22.045053 28.467435
|
|
265 (B2)--V 22.117693 28.513343
|
|
266 (B1)--V 22.599144 31.202501
|
|
267 (A1)--V 22.747718 29.494259
|
|
268 (A2)--V 22.802627 29.103223
|
|
269 (B2)--V 22.993962 29.317811
|
|
270 (A1)--V 23.251375 29.903815
|
|
271 (B2)--V 23.358301 30.018360
|
|
272 (B1)--V 25.206265 67.498202
|
|
273 (A1)--V 26.668984 70.525022
|
|
274 (B2)--V 28.611530 73.445208
|
|
275 (A1)--V 62.275672 130.130355
|
|
276 (B2)--V 62.363416 130.250781
|
|
277 (A1)--V 68.918641 115.738002
|
|
Total kinetic energy from orbitals= 5.468834397127D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 S(33) 0.00000 0.00000 0.00000 0.00000
|
|
2 O(17) 0.00000 0.00000 0.00000 0.00000
|
|
3 O(17) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
3 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Thu Apr 4 17:48:35 2019, MaxMem= 13421772800 cpu: 26.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-5\SP\ROCCSD(T)-FC\CC-pV5Z\O2S1\LOOS\04-Apr-2019\0\\
|
|
#p ROCCSD(T) cc-pV5Z pop=full gfprint\\G2\\0,1\S\O,1,1.44255426\O,1,1.
|
|
44255426,2,119.22404594\\Version=ES64L-G09RevD.01\State=1-A1\HF=-547.3
|
|
215557\MP2=-548.0566837\MP3=-548.0297552\PUHF=-547.3215557\PMP2-0=-548
|
|
.0566837\MP4SDQ=-548.0424709\CCSD=-548.0373637\CCSD(T)=-548.0770041\RM
|
|
SD=3.581e-09\PG=C02V [C2(S1),SGV(O2)]\\@
|
|
|
|
|
|
AND HERE I AM, FOR ALL MY LORE,
|
|
THE WRETCHED FOOL I WAS BEFORE.
|
|
CALLED MASTER OF ARTS, AND DOCTOR TO BOOT,
|
|
FOR TEN YEARS ALMOST I CONFUTE
|
|
AND UP AND DOWN, WHEREVER IT GOES
|
|
I DRAG MY STUDENTS BY THE NOSE --
|
|
AND SEE THAT FOR ALL OUR SCIENCE AND ART
|
|
WE CAN KNOW NOTHING. IT BURNS MY HEART.
|
|
|
|
-- FAUST
|
|
Job cpu time: 1 days 20 hours 21 minutes 13.5 seconds.
|
|
File lengths (MBytes): RWF= 3423 Int= 0 D2E= 0 Chk= 7 Scr= 1
|
|
Normal termination of Gaussian 09 at Thu Apr 4 17:48:35 2019.
|