28537 lines
1.9 MiB
28537 lines
1.9 MiB
Entering Gaussian System, Link 0=g09
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Input=C2H4.inp
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Output=C2H4.out
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Initial command:
|
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42176/Gau-41605.inp" -scrdir="/mnt/beegfs/tmpdir/42176/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 41606.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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|
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This is part of the Gaussian(R) 09 program. It is based on
|
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
|
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
|
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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|
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
|
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University), and the Gaussian 82(TM) system (copyright 1983,
|
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Carnegie Mellon University). Gaussian is a federally registered
|
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trademark of Gaussian, Inc.
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|
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This software contains proprietary and confidential information,
|
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including trade secrets, belonging to Gaussian, Inc.
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|
|
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This software is provided under written license and may be
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|
used, copied, transmitted, or stored only in accord with that
|
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written license.
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|
|
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
|
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
|
|
business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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|
licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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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,
|
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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29-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVQZ pop=full gfprint
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-------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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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 Fri Mar 29 13:19:30 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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C
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C 1 RCC
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H 1 RCH 2 HCC
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H 1 RCH 2 HCC 3 180. 0
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H 2 RCH 1 HCC 3 0. 0
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H 2 RCH 1 HCC 3 180. 0
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Variables:
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RCC 1.32719
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RCH 1.08577
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HCC 121.95018
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NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3 4 5 6
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IAtWgt= 12 12 1 1 1 1
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AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250
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NucSpn= 0 0 1 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460
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AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Fri Mar 29 13:19:30 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.000000
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2 6 0 0.000000 0.000000 1.327189
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3 1 0 0.921289 0.000000 -0.574572
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4 1 0 -0.921289 0.000000 -0.574572
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5 1 0 0.921289 0.000000 1.901761
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6 1 0 -0.921289 0.000000 1.901761
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4 5
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1 C 0.000000
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2 C 1.327189 0.000000
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3 H 1.085775 2.113165 0.000000
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4 H 1.085775 2.113165 1.842578 0.000000
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5 H 2.113165 1.085775 2.476333 3.086635 0.000000
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6 H 2.113165 1.085775 3.086635 2.476333 1.842578
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6
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6 H 0.000000
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Stoichiometry C2H4
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Framework group D2H[C2"(C.C),SG(H4)]
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Deg. of freedom 3
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Full point group D2H NOp 8
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup D2 NOp 4
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.663594
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2 6 0 0.000000 0.000000 -0.663594
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3 1 0 0.000000 0.921289 1.238166
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4 1 0 0.000000 -0.921289 1.238166
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5 1 0 0.000000 0.921289 -1.238166
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6 1 0 0.000000 -0.921289 -1.238166
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---------------------------------------------------------------------
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Rotational constants (GHZ): 147.6999281 30.1740593 25.0554140
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Leave Link 202 at Fri Mar 29 13:19:30 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVQZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 6 primitive shells out of 114 were deleted.
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AO basis set (Overlap normalization):
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Atom C1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 1.254011736008
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0.3398000000D+05 0.1468124114D-03
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0.5089000000D+04 0.1116460016D-02
|
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0.1157000000D+04 0.5890887108D-02
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0.3266000000D+03 0.2421725547D-01
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0.1061000000D+03 0.8317163879D-01
|
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0.3811000000D+02 0.2205684777D+00
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0.1475000000D+02 0.4287314969D+00
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0.6035000000D+01 0.3643614225D+00
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Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.254011736008
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0.5089000000D+04 -0.1002265364D-04
|
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0.3266000000D+03 -0.4365894368D-03
|
|
0.1061000000D+03 -0.1932312730D-02
|
|
0.3811000000D+02 -0.2148394772D-01
|
|
0.1475000000D+02 -0.9030916566D-01
|
|
0.6035000000D+01 -0.4187915117D+00
|
|
0.2530000000D+01 -0.5318019058D+00
|
|
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.254011736008
|
|
0.7355000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.254011736008
|
|
0.2905000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.254011736008
|
|
0.1111000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 1.254011736008
|
|
0.3451000000D+02 0.3168785521D-01
|
|
0.7915000000D+01 0.2128943073D+00
|
|
0.2368000000D+01 0.8395867520D+00
|
|
Atom C1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 1.254011736008
|
|
0.8132000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.254011736008
|
|
0.2890000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.254011736008
|
|
0.1007000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.254011736008
|
|
0.1848000000D+01 0.1000000000D+01
|
|
Atom C1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.254011736008
|
|
0.6490000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 1.254011736008
|
|
0.2280000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 1.254011736008
|
|
0.1419000000D+01 0.1000000000D+01
|
|
Atom C1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 1.254011736008
|
|
0.4850000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 1.254011736008
|
|
0.1011000000D+01 0.1000000000D+01
|
|
Atom C2 Shell 16 S 8 bf 56 - 56 0.000000000000 0.000000000000 -1.254011736008
|
|
0.3398000000D+05 0.1468124114D-03
|
|
0.5089000000D+04 0.1116460016D-02
|
|
0.1157000000D+04 0.5890887108D-02
|
|
0.3266000000D+03 0.2421725547D-01
|
|
0.1061000000D+03 0.8317163879D-01
|
|
0.3811000000D+02 0.2205684777D+00
|
|
0.1475000000D+02 0.4287314969D+00
|
|
0.6035000000D+01 0.3643614225D+00
|
|
Atom C2 Shell 17 S 7 bf 57 - 57 0.000000000000 0.000000000000 -1.254011736008
|
|
0.5089000000D+04 -0.1002265364D-04
|
|
0.3266000000D+03 -0.4365894368D-03
|
|
0.1061000000D+03 -0.1932312730D-02
|
|
0.3811000000D+02 -0.2148394772D-01
|
|
0.1475000000D+02 -0.9030916566D-01
|
|
0.6035000000D+01 -0.4187915117D+00
|
|
0.2530000000D+01 -0.5318019058D+00
|
|
Atom C2 Shell 18 S 1 bf 58 - 58 0.000000000000 0.000000000000 -1.254011736008
|
|
0.7355000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 19 S 1 bf 59 - 59 0.000000000000 0.000000000000 -1.254011736008
|
|
0.2905000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 20 S 1 bf 60 - 60 0.000000000000 0.000000000000 -1.254011736008
|
|
0.1111000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 21 P 3 bf 61 - 63 0.000000000000 0.000000000000 -1.254011736008
|
|
0.3451000000D+02 0.3168785521D-01
|
|
0.7915000000D+01 0.2128943073D+00
|
|
0.2368000000D+01 0.8395867520D+00
|
|
Atom C2 Shell 22 P 1 bf 64 - 66 0.000000000000 0.000000000000 -1.254011736008
|
|
0.8132000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 23 P 1 bf 67 - 69 0.000000000000 0.000000000000 -1.254011736008
|
|
0.2890000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 24 P 1 bf 70 - 72 0.000000000000 0.000000000000 -1.254011736008
|
|
0.1007000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 25 D 1 bf 73 - 77 0.000000000000 0.000000000000 -1.254011736008
|
|
0.1848000000D+01 0.1000000000D+01
|
|
Atom C2 Shell 26 D 1 bf 78 - 82 0.000000000000 0.000000000000 -1.254011736008
|
|
0.6490000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 27 D 1 bf 83 - 87 0.000000000000 0.000000000000 -1.254011736008
|
|
0.2280000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 28 F 1 bf 88 - 94 0.000000000000 0.000000000000 -1.254011736008
|
|
0.1419000000D+01 0.1000000000D+01
|
|
Atom C2 Shell 29 F 1 bf 95 - 101 0.000000000000 0.000000000000 -1.254011736008
|
|
0.4850000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 30 G 1 bf 102 - 110 0.000000000000 0.000000000000 -1.254011736008
|
|
0.1011000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 31 S 3 bf 111 - 111 0.000000000000 1.740983911482 2.339795424280
|
|
0.8264000000D+02 0.2295075779D-01
|
|
0.1241000000D+02 0.1755401181D+00
|
|
0.2824000000D+01 0.8647035510D+00
|
|
Atom H3 Shell 32 S 1 bf 112 - 112 0.000000000000 1.740983911482 2.339795424280
|
|
0.7977000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 33 S 1 bf 113 - 113 0.000000000000 1.740983911482 2.339795424280
|
|
0.2581000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 34 S 1 bf 114 - 114 0.000000000000 1.740983911482 2.339795424280
|
|
0.8989000000D-01 0.1000000000D+01
|
|
Atom H3 Shell 35 P 1 bf 115 - 117 0.000000000000 1.740983911482 2.339795424280
|
|
0.2292000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 36 P 1 bf 118 - 120 0.000000000000 1.740983911482 2.339795424280
|
|
0.8380000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 37 P 1 bf 121 - 123 0.000000000000 1.740983911482 2.339795424280
|
|
0.2920000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 38 D 1 bf 124 - 128 0.000000000000 1.740983911482 2.339795424280
|
|
0.2062000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 39 D 1 bf 129 - 133 0.000000000000 1.740983911482 2.339795424280
|
|
0.6620000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 40 F 1 bf 134 - 140 0.000000000000 1.740983911482 2.339795424280
|
|
0.1397000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 41 S 3 bf 141 - 141 0.000000000000 -1.740983911482 2.339795424280
|
|
0.8264000000D+02 0.2295075779D-01
|
|
0.1241000000D+02 0.1755401181D+00
|
|
0.2824000000D+01 0.8647035510D+00
|
|
Atom H4 Shell 42 S 1 bf 142 - 142 0.000000000000 -1.740983911482 2.339795424280
|
|
0.7977000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 43 S 1 bf 143 - 143 0.000000000000 -1.740983911482 2.339795424280
|
|
0.2581000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 44 S 1 bf 144 - 144 0.000000000000 -1.740983911482 2.339795424280
|
|
0.8989000000D-01 0.1000000000D+01
|
|
Atom H4 Shell 45 P 1 bf 145 - 147 0.000000000000 -1.740983911482 2.339795424280
|
|
0.2292000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 46 P 1 bf 148 - 150 0.000000000000 -1.740983911482 2.339795424280
|
|
0.8380000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 47 P 1 bf 151 - 153 0.000000000000 -1.740983911482 2.339795424280
|
|
0.2920000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 48 D 1 bf 154 - 158 0.000000000000 -1.740983911482 2.339795424280
|
|
0.2062000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 49 D 1 bf 159 - 163 0.000000000000 -1.740983911482 2.339795424280
|
|
0.6620000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 50 F 1 bf 164 - 170 0.000000000000 -1.740983911482 2.339795424280
|
|
0.1397000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 51 S 3 bf 171 - 171 0.000000000000 1.740983911482 -2.339795424280
|
|
0.8264000000D+02 0.2295075779D-01
|
|
0.1241000000D+02 0.1755401181D+00
|
|
0.2824000000D+01 0.8647035510D+00
|
|
Atom H5 Shell 52 S 1 bf 172 - 172 0.000000000000 1.740983911482 -2.339795424280
|
|
0.7977000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 53 S 1 bf 173 - 173 0.000000000000 1.740983911482 -2.339795424280
|
|
0.2581000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 54 S 1 bf 174 - 174 0.000000000000 1.740983911482 -2.339795424280
|
|
0.8989000000D-01 0.1000000000D+01
|
|
Atom H5 Shell 55 P 1 bf 175 - 177 0.000000000000 1.740983911482 -2.339795424280
|
|
0.2292000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 56 P 1 bf 178 - 180 0.000000000000 1.740983911482 -2.339795424280
|
|
0.8380000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 57 P 1 bf 181 - 183 0.000000000000 1.740983911482 -2.339795424280
|
|
0.2920000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 58 D 1 bf 184 - 188 0.000000000000 1.740983911482 -2.339795424280
|
|
0.2062000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 59 D 1 bf 189 - 193 0.000000000000 1.740983911482 -2.339795424280
|
|
0.6620000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 60 F 1 bf 194 - 200 0.000000000000 1.740983911482 -2.339795424280
|
|
0.1397000000D+01 0.1000000000D+01
|
|
Atom H6 Shell 61 S 3 bf 201 - 201 0.000000000000 -1.740983911482 -2.339795424280
|
|
0.8264000000D+02 0.2295075779D-01
|
|
0.1241000000D+02 0.1755401181D+00
|
|
0.2824000000D+01 0.8647035510D+00
|
|
Atom H6 Shell 62 S 1 bf 202 - 202 0.000000000000 -1.740983911482 -2.339795424280
|
|
0.7977000000D+00 0.1000000000D+01
|
|
Atom H6 Shell 63 S 1 bf 203 - 203 0.000000000000 -1.740983911482 -2.339795424280
|
|
0.2581000000D+00 0.1000000000D+01
|
|
Atom H6 Shell 64 S 1 bf 204 - 204 0.000000000000 -1.740983911482 -2.339795424280
|
|
0.8989000000D-01 0.1000000000D+01
|
|
Atom H6 Shell 65 P 1 bf 205 - 207 0.000000000000 -1.740983911482 -2.339795424280
|
|
0.2292000000D+01 0.1000000000D+01
|
|
Atom H6 Shell 66 P 1 bf 208 - 210 0.000000000000 -1.740983911482 -2.339795424280
|
|
0.8380000000D+00 0.1000000000D+01
|
|
Atom H6 Shell 67 P 1 bf 211 - 213 0.000000000000 -1.740983911482 -2.339795424280
|
|
0.2920000000D+00 0.1000000000D+01
|
|
Atom H6 Shell 68 D 1 bf 214 - 218 0.000000000000 -1.740983911482 -2.339795424280
|
|
0.2062000000D+01 0.1000000000D+01
|
|
Atom H6 Shell 69 D 1 bf 219 - 223 0.000000000000 -1.740983911482 -2.339795424280
|
|
0.6620000000D+00 0.1000000000D+01
|
|
Atom H6 Shell 70 F 1 bf 224 - 230 0.000000000000 -1.740983911482 -2.339795424280
|
|
0.1397000000D+01 0.1000000000D+01
|
|
There are 54 symmetry adapted cartesian basis functions of AG symmetry.
|
|
There are 19 symmetry adapted cartesian basis functions of B1G symmetry.
|
|
There are 27 symmetry adapted cartesian basis functions of B2G symmetry.
|
|
There are 40 symmetry adapted cartesian basis functions of B3G symmetry.
|
|
There are 19 symmetry adapted cartesian basis functions of AU symmetry.
|
|
There are 54 symmetry adapted cartesian basis functions of B1U symmetry.
|
|
There are 40 symmetry adapted cartesian basis functions of B2U symmetry.
|
|
There are 27 symmetry adapted cartesian basis functions of B3U symmetry.
|
|
There are 42 symmetry adapted basis functions of AG symmetry.
|
|
There are 17 symmetry adapted basis functions of B1G symmetry.
|
|
There are 23 symmetry adapted basis functions of B2G symmetry.
|
|
There are 33 symmetry adapted basis functions of B3G symmetry.
|
|
There are 17 symmetry adapted basis functions of AU symmetry.
|
|
There are 42 symmetry adapted basis functions of B1U symmetry.
|
|
There are 33 symmetry adapted basis functions of B2U symmetry.
|
|
There are 23 symmetry adapted basis functions of B3U symmetry.
|
|
230 basis functions, 326 primitive gaussians, 280 cartesian basis functions
|
|
8 alpha electrons 8 beta electrons
|
|
nuclear repulsion energy 33.4056044609 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= 6 NActive= 6 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
|
Integral buffers will be 131072 words long.
|
|
Raffenetti 2 integral format.
|
|
Two-electron integral symmetry is turned on.
|
|
Leave Link 301 at Fri Mar 29 13:19:30 2019, MaxMem= 33554432 cpu: 0.0
|
|
(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= 230 RedAO= T EigKep= 1.21D-04 NBF= 42 17 23 33 17 42 33 23
|
|
NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 42 17 23 33 17 42 33 23
|
|
Leave Link 302 at Fri Mar 29 13:19:30 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
DipDrv: MaxL=1.
|
|
Leave Link 303 at Fri Mar 29 13:19:30 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 8.99D-02 ExpMax= 3.40D+04 ExpMxC= 3.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
|
|
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
|
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
Harris En= -78.2683331900915
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U)
|
|
Virtual (B2G) (AG) (B2U) (B1U) (B3G) (AG) (B3U) (B1U)
|
|
(B2U) (AG) (B2G) (B1U) (B1G) (B2U) (AG) (B1U)
|
|
(B3G) (B1U) (AU) (B3U) (B3G) (AG) (B2U) (AG) (B3G)
|
|
(B3U) (B2G) (B1U) (B1G) (B2U) (B2G) (B2U) (B1U)
|
|
(AG) (B3G) (B1U) (AG) (B1U) (AU) (AG) (B3U) (B3G)
|
|
(B2G) (B1U) (B2U) (AG) (B2U) (B3U) (B3G) (B1G)
|
|
(AG) (B2U) (B1U) (B3U) (AG) (AU) (B3G) (B1G) (B2G)
|
|
(B3G) (B2U) (B1U) (AU) (B2G) (AG) (B1U) (B3U)
|
|
(B1G) (B2U) (B1U) (B3U) (B3G) (AU) (AG) (AG) (B2G)
|
|
(B3G) (B2U) (B1G) (B1U) (AG) (B1U) (B3G) (B2G)
|
|
(B3U) (B2U) (B1U) (B2U) (B2G) (AG) (B3U) (AU)
|
|
(B3G) (B1G) (B1U) (B2U) (AG) (AG) (B3G) (AU) (B1U)
|
|
(B2G) (AG) (B3G) (B1U) (B1U) (B2U) (B3G) (AG)
|
|
(B3U) (B2U) (B2G) (B1G) (B3U) (AG) (B1G) (B2U)
|
|
(B1U) (AU) (AG) (B1G) (B2G) (B3G) (B3U) (B3U)
|
|
(AU) (AG) (B2U) (B1U) (B3G) (B2G) (AG) (B2U) (B3G)
|
|
(B2U) (AU) (B1U) (B2G) (B1G) (B3U) (B3U) (B3G)
|
|
(B1U) (AG) (AU) (B2U) (B2G) (AG) (B3G) (AG) (B1U)
|
|
(B2U) (B1G) (B1U) (B3U) (B3G) (AU) (B1U) (B2G)
|
|
(B1U) (B3U) (B2U) (B2G) (B3G) (AG) (B1G) (AG)
|
|
(AU) (B3U) (B2G) (B1G) (B1U) (B1U) (B3G) (B2U)
|
|
(AG) (B3G) (AU) (B2U) (AG) (B1U) (B1G) (B3U) (B2G)
|
|
(AG) (B3G) (B1U) (B1G) (B2U) (B2U) (B2G) (AG)
|
|
(B3U) (AU) (B3G) (B1U) (B2G) (B3G) (AU) (B1U)
|
|
(AG) (B2U) (B1U) (B3U) (B1G) (B2U) (AG) (B3G)
|
|
(AU) (B1U) (AG) (B2G) (B3G) (B2U) (B3G) (B1U)
|
|
(AG) (B1U) (B2U) (B3G) (AG) (B1U)
|
|
The electronic state of the initial guess is 1-AG.
|
|
Leave Link 401 at Fri Mar 29 13:19:31 2019, MaxMem= 33554432 cpu: 0.3
|
|
(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.
|
|
IVT= 258630 IEndB= 258630 NGot= 33554432 MDV= 33391123
|
|
LenX= 33391123 LenY= 33312282
|
|
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.
|
|
Fock matrices will be formed incrementally for 20 cycles.
|
|
Integral accuracy reduced to 1.0D-05 until final iterations.
|
|
|
|
Cycle 1 Pass 0 IDiag 1:
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 990000000 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.
|
|
E= -77.9124637994281
|
|
DIIS: error= 6.40D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -77.9124637994281 IErMin= 1 ErrMin= 6.40D-02
|
|
ErrMax= 6.40D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-01 BMatP= 2.35D-01
|
|
IDIUse=3 WtCom= 3.60D-01 WtEn= 6.40D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.420 Goal= None Shift= 0.000
|
|
GapD= 0.420 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=1.06D-03 MaxDP=3.06D-02 OVMax= 1.68D-01
|
|
|
|
Cycle 2 Pass 0 IDiag 1:
|
|
RMSU= 1.02D-03 CP: 9.46D-01
|
|
E= -78.0452806699537 Delta-E= -0.132816870526 Rises=F Damp=F
|
|
DIIS: error= 2.10D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -78.0452806699537 IErMin= 2 ErrMin= 2.10D-02
|
|
ErrMax= 2.10D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-02 BMatP= 2.35D-01
|
|
IDIUse=3 WtCom= 7.90D-01 WtEn= 2.10D-01
|
|
Coeff-Com: 0.189D+00 0.811D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.149D+00 0.851D+00
|
|
Gap= 0.533 Goal= None Shift= 0.000
|
|
RMSDP=4.00D-04 MaxDP=1.36D-02 DE=-1.33D-01 OVMax= 5.70D-02
|
|
|
|
Cycle 3 Pass 0 IDiag 1:
|
|
RMSU= 2.01D-04 CP: 9.71D-01 6.84D-01
|
|
E= -78.0678630459308 Delta-E= -0.022582375977 Rises=F Damp=F
|
|
DIIS: error= 6.68D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -78.0678630459308 IErMin= 3 ErrMin= 6.68D-03
|
|
ErrMax= 6.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-03 BMatP= 2.56D-02
|
|
IDIUse=3 WtCom= 9.33D-01 WtEn= 6.68D-02
|
|
Coeff-Com: -0.261D-01 0.131D+00 0.895D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.244D-01 0.123D+00 0.902D+00
|
|
Gap= 0.509 Goal= None Shift= 0.000
|
|
RMSDP=7.08D-05 MaxDP=2.35D-03 DE=-2.26D-02 OVMax= 1.17D-02
|
|
|
|
Cycle 4 Pass 0 IDiag 1:
|
|
RMSU= 2.80D-05 CP: 9.68D-01 7.45D-01 9.59D-01
|
|
E= -78.0690558525511 Delta-E= -0.001192806620 Rises=F Damp=F
|
|
DIIS: error= 6.43D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -78.0690558525511 IErMin= 4 ErrMin= 6.43D-04
|
|
ErrMax= 6.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-06 BMatP= 1.20D-03
|
|
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.43D-03
|
|
Coeff-Com: 0.310D-02-0.324D-01-0.146D+00 0.118D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.308D-02-0.322D-01-0.146D+00 0.117D+01
|
|
Gap= 0.509 Goal= None Shift= 0.000
|
|
RMSDP=1.26D-05 MaxDP=3.86D-04 DE=-1.19D-03 OVMax= 1.73D-03
|
|
|
|
Cycle 5 Pass 0 IDiag 1:
|
|
RMSU= 5.00D-06 CP: 9.68D-01 7.45D-01 9.81D-01 1.37D+00
|
|
E= -78.0690733949683 Delta-E= -0.000017542417 Rises=F Damp=F
|
|
DIIS: error= 1.59D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -78.0690733949683 IErMin= 5 ErrMin= 1.59D-04
|
|
ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-07 BMatP= 8.67D-06
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03
|
|
Coeff-Com: 0.552D-03-0.212D-02-0.162D-01-0.158D+00 0.118D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.551D-03-0.211D-02-0.162D-01-0.158D+00 0.118D+01
|
|
Gap= 0.509 Goal= None Shift= 0.000
|
|
RMSDP=3.55D-06 MaxDP=1.00D-04 DE=-1.75D-05 OVMax= 4.47D-04
|
|
|
|
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -78.0690739012853 Delta-E= -0.000000506317 Rises=F Damp=F
|
|
DIIS: error= 1.07D-05 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -78.0690739012853 IErMin= 1 ErrMin= 1.07D-05
|
|
ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.84D-09 BMatP= 5.84D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.509 Goal= None Shift= 0.000
|
|
RMSDP=3.55D-06 MaxDP=1.00D-04 DE=-5.06D-07 OVMax= 3.17D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
RMSU= 1.18D-06 CP: 1.00D+00
|
|
E= -78.0690739110941 Delta-E= -0.000000009809 Rises=F Damp=F
|
|
DIIS: error= 4.37D-06 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -78.0690739110941 IErMin= 2 ErrMin= 4.37D-06
|
|
ErrMax= 4.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-10 BMatP= 5.84D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.227D+00 0.123D+01
|
|
Coeff: -0.227D+00 0.123D+01
|
|
Gap= 0.509 Goal= None Shift= 0.000
|
|
RMSDP=2.49D-07 MaxDP=7.70D-06 DE=-9.81D-09 OVMax= 1.71D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
RMSU= 1.82D-07 CP: 1.00D+00 1.14D+00
|
|
E= -78.0690739125091 Delta-E= -0.000000001415 Rises=F Damp=F
|
|
DIIS: error= 1.29D-06 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -78.0690739125091 IErMin= 3 ErrMin= 1.29D-06
|
|
ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-11 BMatP= 5.10D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.293D-01-0.124D+00 0.115D+01
|
|
Coeff: -0.293D-01-0.124D+00 0.115D+01
|
|
Gap= 0.509 Goal= None Shift= 0.000
|
|
RMSDP=5.02D-08 MaxDP=1.77D-06 DE=-1.42D-09 OVMax= 6.01D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
RMSU= 2.07D-08 CP: 1.00D+00 1.15D+00 1.24D+00
|
|
E= -78.0690739126083 Delta-E= -0.000000000099 Rises=F Damp=F
|
|
DIIS: error= 3.36D-07 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -78.0690739126083 IErMin= 4 ErrMin= 3.36D-07
|
|
ErrMax= 3.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-12 BMatP= 3.57D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.105D-01-0.110D+00 0.234D+00 0.866D+00
|
|
Coeff: 0.105D-01-0.110D+00 0.234D+00 0.866D+00
|
|
Gap= 0.509 Goal= None Shift= 0.000
|
|
RMSDP=7.99D-09 MaxDP=1.95D-07 DE=-9.92D-11 OVMax= 9.79D-07
|
|
|
|
SCF Done: E(ROHF) = -78.0690739126 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.80D-08 -V/T= 2.0015
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 7.794841488117D+01 PE=-2.481003314050D+02 EE= 5.867723815033D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Fri Mar 29 13:20:20 2019, MaxMem= 33554432 cpu: 48.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 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= 8.99D-02 ExpMax= 3.40D+04 ExpMxC= 3.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 1.90D-04
|
|
Largest core mixing into a valence orbital is 3.65D-05
|
|
Largest valence mixing into a core orbital is 1.90D-04
|
|
Largest core mixing into a valence orbital is 3.65D-05
|
|
Range of M.O.s used for correlation: 3 230
|
|
NBasis= 230 NAE= 8 NBE= 8 NFC= 2 NFV= 0
|
|
NROrb= 228 NOA= 6 NOB= 6 NVA= 222 NVB= 222
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.23740591D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.23740591D+02
|
|
|
|
Singles contribution to E2= -0.1131973232D-12
|
|
Leave Link 801 at Fri Mar 29 13:20:26 2019, MaxMem= 33554432 cpu: 6.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 6 LenV= 31885275
|
|
LASXX= 4428296 LTotXX= 4428296 LenRXX= 8928206
|
|
LTotAB= 4499910 MaxLAS= 18048024 LenRXY= 0
|
|
NonZer= 13356502 LenScr= 20447232 LnRSAI= 18048024
|
|
LnScr1= 27525120 LExtra= 0 Total= 74948582
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 6.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 6 LenV= 31885275
|
|
LASXX= 4428296 LTotXX= 4428296 LenRXX= 8690059
|
|
LTotAB= 4261763 MaxLAS= 18048024 LenRXY= 0
|
|
NonZer= 13118355 LenScr= 20316160 LnRSAI= 18048024
|
|
LnScr1= 27525120 LExtra= 0 Total= 74579363
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 6.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.1277000375D-01 E2= -0.3662633416D-01
|
|
alpha-beta T2 = 0.8992760215D-01 E2= -0.2827835800D+00
|
|
beta-beta T2 = 0.1277000375D-01 E2= -0.3662633416D-01
|
|
ANorm= 0.1056157000D+01
|
|
E2 = -0.3560362484D+00 EUMP2 = -0.78425110160967D+02
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.78069073913D+02 E(PMP2)= -0.78425110161D+02
|
|
Leave Link 804 at Fri Mar 29 13:21:01 2019, MaxMem= 33554432 cpu: 34.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 2 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Would need an additional 363929407 words for in-memory AO integral storage.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15 NumPrc= 1.
|
|
FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 990000000 NMat= 102 IRICut= 165 DoRegI=T DoRafI=T 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= 200 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 102 NMatS0= 0 NMatT0= 36 NMatD0= 102 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
DD1Dir will call FoFJK 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15 NumPrc= 1.
|
|
MP4(R+Q)= 0.28412253D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 8.9259441D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3465507761
|
|
E3= -0.18667153D-01 EROMP3= -0.78443777314D+02
|
|
E4(SDQ)= -0.14827636D-02 ROMP4(SDQ)= -0.78445260078D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.34629115 E(Corr)= -78.415365061
|
|
NORM(A)= 0.10523063D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15 NumPrc= 1.
|
|
Norm of the A-vectors is 3.6688585D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3516807840
|
|
DE(Corr)= -0.36457255 E(CORR)= -78.433646466 Delta=-1.83D-02
|
|
NORM(A)= 0.10544499D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15 NumPrc= 1.
|
|
Norm of the A-vectors is 2.8978346D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3630054174
|
|
DE(Corr)= -0.36713496 E(CORR)= -78.436208876 Delta=-2.56D-03
|
|
NORM(A)= 0.10599012D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15 NumPrc= 1.
|
|
Norm of the A-vectors is 1.7330836D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3734951298
|
|
DE(Corr)= -0.37069237 E(CORR)= -78.439766281 Delta=-3.56D-03
|
|
NORM(A)= 0.10669516D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15 NumPrc= 1.
|
|
Norm of the A-vectors is 3.5697796D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3760246930
|
|
DE(Corr)= -0.37517477 E(CORR)= -78.444248686 Delta=-4.48D-03
|
|
NORM(A)= 0.10689897D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15 NumPrc= 1.
|
|
Norm of the A-vectors is 4.3983735D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3762934117
|
|
DE(Corr)= -0.37617557 E(CORR)= -78.445249485 Delta=-1.00D-03
|
|
NORM(A)= 0.10692376D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15 NumPrc= 1.
|
|
Norm of the A-vectors is 8.0531703D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3762877896
|
|
DE(Corr)= -0.37628902 E(CORR)= -78.445362932 Delta=-1.13D-04
|
|
NORM(A)= 0.10692401D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15 NumPrc= 1.
|
|
Norm of the A-vectors is 2.3698472D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3762896551
|
|
DE(Corr)= -0.37629065 E(CORR)= -78.445364559 Delta=-1.63D-06
|
|
NORM(A)= 0.10692394D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15 NumPrc= 1.
|
|
Norm of the A-vectors is 6.0335927D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3762891619
|
|
DE(Corr)= -0.37628917 E(CORR)= -78.445363082 Delta= 1.48D-06
|
|
NORM(A)= 0.10692394D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15 NumPrc= 1.
|
|
Norm of the A-vectors is 1.8047578D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3762893306
|
|
DE(Corr)= -0.37628949 E(CORR)= -78.445363404 Delta=-3.22D-07
|
|
NORM(A)= 0.10692392D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15 NumPrc= 1.
|
|
Norm of the A-vectors is 5.2063353D-06 conv= 1.00D-05.
|
|
RLE energy= -0.3762893978
|
|
DE(Corr)= -0.37628938 E(CORR)= -78.445363289 Delta= 1.15D-07
|
|
NORM(A)= 0.10692393D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15 NumPrc= 1.
|
|
Norm of the A-vectors is 1.4676312D-06 conv= 1.00D-05.
|
|
RLE energy= -0.3762894111
|
|
DE(Corr)= -0.37628941 E(CORR)= -78.445363319 Delta=-2.98D-08
|
|
NORM(A)= 0.10692393D+01
|
|
CI/CC converged in 12 iterations to DelEn=-2.98D-08 Conv= 1.00D-07 ErrA1= 1.47D-06 Conv= 1.00D-05
|
|
Dominant configurations:
|
|
***********************
|
|
Spin Case I J A B Value
|
|
ABAB 8 8 10 10 -0.105659D+00
|
|
Largest amplitude= 1.06D-01
|
|
Time for triples= 2809.83 seconds.
|
|
T4(CCSD)= -0.16710269D-01
|
|
T5(CCSD)= 0.45417833D-03
|
|
CCSD(T)= -0.78461619409D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Mar 29 17:04:15 2019, MaxMem= 33554432 cpu: 3058.4
|
|
(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 (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U)
|
|
Virtual (AG) (B2G) (B1U) (B2U) (B3G) (AG) (B1U) (B3U)
|
|
(B2U) (AG) (B2G) (B1U) (B2U) (AG) (B1G) (B1U)
|
|
(B3G) (B1U) (AU) (B3U) (B3G) (AG) (B2U) (B3G)
|
|
(AG) (B3U) (B2G) (B1G) (B2G) (B2U) (B1U) (B1U)
|
|
(B2U) (AG) (AG) (B1U) (B3G) (B1U) (AU) (AG) (B3G)
|
|
(B3U) (B1U) (B2G) (B2U) (B3G) (AG) (B2U) (B1G)
|
|
(B3U) (AG) (B2U) (B1U) (B3U) (B3G) (AU) (AG) (B2G)
|
|
(B1G) (B3G) (B2U) (AU) (B1U) (B2G) (B3U) (AG)
|
|
(B1U) (B1G) (B2U) (B3U) (B1U) (B3G) (AU) (AG)
|
|
(B2G) (AG) (B3G) (B2U) (B1G) (B1U) (AG) (B1U)
|
|
(B3G) (B2G) (B3U) (B2U) (B2U) (B1U) (B3U) (B2G)
|
|
(AG) (AU) (B3G) (B1G) (B1U) (B2U) (AG) (B3G) (AG)
|
|
(AU) (B1U) (B2G) (B1U) (B3G) (AG) (B1U) (B2U)
|
|
(B3G) (AG) (B3U) (B2U) (B1G) (B2G) (AG) (B3U)
|
|
(B1G) (B2U) (B1U) (AU) (B1G) (B3G) (B2G) (AG)
|
|
(B3U) (AU) (B3U) (B1U) (AG) (B2U) (B3G) (B2U)
|
|
(B2G) (AU) (B2U) (AG) (B3G) (B1G) (B2G) (B3U)
|
|
(B1U) (B3U) (B3G) (B1U) (AG) (B2U) (AG) (AU) (B3G)
|
|
(B2G) (B1U) (AG) (B2U) (B1G) (B1U) (B3U) (B3G)
|
|
(AU) (B1U) (B2G) (B2G) (B3U) (B2U) (AG) (B1G)
|
|
(B3G) (B1U) (AG) (AU) (B3U) (B1U) (B1G) (B2G)
|
|
(B1U) (B3G) (B2U) (AG) (B3G) (AU) (B2U) (AG) (B1U)
|
|
(B3U) (B1G) (B2G) (B3G) (B1U) (B1G) (B2U) (AG)
|
|
(B3U) (AU) (B2U) (AG) (B3G) (B2G) (B2G) (B1U)
|
|
(B3G) (AU) (B1U) (AG) (B2U) (B1U) (B3U) (B1G)
|
|
(B2U) (AG) (B3G) (AU) (B1U) (AG) (B2G) (B3G) (B2U)
|
|
(B3G) (B1U) (AG) (B1U) (B2U) (B3G) (AG) (B1U)
|
|
The electronic state is 1-AG.
|
|
Alpha occ. eigenvalues -- -11.23006 -11.22829 -1.03423 -0.79187 -0.64108
|
|
Alpha occ. eigenvalues -- -0.59032 -0.50433 -0.37855
|
|
Alpha virt. eigenvalues -- 0.13092 0.14250 0.15208 0.16273 0.20196
|
|
Alpha virt. eigenvalues -- 0.28241 0.30203 0.33162 0.36900 0.37664
|
|
Alpha virt. eigenvalues -- 0.43829 0.46907 0.47865 0.49598 0.51376
|
|
Alpha virt. eigenvalues -- 0.52338 0.55818 0.65223 0.66105 0.70357
|
|
Alpha virt. eigenvalues -- 0.72575 0.77319 0.79998 0.85196 0.85610
|
|
Alpha virt. eigenvalues -- 0.90187 0.92033 0.94886 0.97898 1.01698
|
|
Alpha virt. eigenvalues -- 1.03290 1.11216 1.11958 1.14397 1.17095
|
|
Alpha virt. eigenvalues -- 1.18557 1.21210 1.22389 1.26149 1.39955
|
|
Alpha virt. eigenvalues -- 1.47343 1.52709 1.67640 1.68633 1.71474
|
|
Alpha virt. eigenvalues -- 1.73451 1.74996 1.75421 1.85270 1.87155
|
|
Alpha virt. eigenvalues -- 1.93100 1.98162 1.99315 2.00585 2.03333
|
|
Alpha virt. eigenvalues -- 2.04475 2.04802 2.10688 2.10873 2.16090
|
|
Alpha virt. eigenvalues -- 2.22873 2.25566 2.26951 2.30320 2.36046
|
|
Alpha virt. eigenvalues -- 2.36280 2.38123 2.39308 2.55912 2.58851
|
|
Alpha virt. eigenvalues -- 2.61546 2.63797 2.63990 2.65399 2.66000
|
|
Alpha virt. eigenvalues -- 2.67806 2.68561 2.78976 2.80189 2.82733
|
|
Alpha virt. eigenvalues -- 2.90118 2.95120 2.99437 3.03131 3.07469
|
|
Alpha virt. eigenvalues -- 3.19719 3.22895 3.26186 3.33306 3.33627
|
|
Alpha virt. eigenvalues -- 3.38118 3.40937 3.63965 3.66634 3.73169
|
|
Alpha virt. eigenvalues -- 3.77538 3.79955 3.80122 3.81995 3.86353
|
|
Alpha virt. eigenvalues -- 3.93454 4.02822 4.10517 4.11324 4.11489
|
|
Alpha virt. eigenvalues -- 4.50645 4.55606 4.61392 5.16785 5.18805
|
|
Alpha virt. eigenvalues -- 5.22901 5.33919 5.34461 5.36676 5.44932
|
|
Alpha virt. eigenvalues -- 5.45902 5.70865 5.75906 5.77729 5.84387
|
|
Alpha virt. eigenvalues -- 5.85398 5.86429 5.87352 6.00911 6.01754
|
|
Alpha virt. eigenvalues -- 6.06777 6.09722 6.10348 6.12721 6.15306
|
|
Alpha virt. eigenvalues -- 6.22950 6.23649 6.27969 6.31999 6.32411
|
|
Alpha virt. eigenvalues -- 6.32579 6.33998 6.34965 6.43368 6.43435
|
|
Alpha virt. eigenvalues -- 6.52574 6.55663 6.59567 6.61362 6.70963
|
|
Alpha virt. eigenvalues -- 6.72015 6.73781 6.79019 6.80753 6.88813
|
|
Alpha virt. eigenvalues -- 6.92259 7.01386 7.06587 7.15638 7.17888
|
|
Alpha virt. eigenvalues -- 7.29342 7.30797 7.35236 7.38598 7.71507
|
|
Alpha virt. eigenvalues -- 7.71966 7.72504 7.75750 7.77739 7.79000
|
|
Alpha virt. eigenvalues -- 7.79157 7.85745 7.86011 7.89178 7.92371
|
|
Alpha virt. eigenvalues -- 7.94706 7.97105 7.99344 8.05270 8.11017
|
|
Alpha virt. eigenvalues -- 8.18860 8.37125 8.38363 8.39315 8.49739
|
|
Alpha virt. eigenvalues -- 8.53820 8.56073 8.58697 8.59768 8.67874
|
|
Alpha virt. eigenvalues -- 8.71141 8.76995 8.79811 8.83510 8.93395
|
|
Alpha virt. eigenvalues -- 8.93979 8.99368 8.99467 9.03685 9.05607
|
|
Alpha virt. eigenvalues -- 9.30673 9.32159 9.36175 9.37672 9.52181
|
|
Alpha virt. eigenvalues -- 9.53265 9.56966 9.84699 10.10200 10.17026
|
|
Alpha virt. eigenvalues -- 10.20178 10.23920 10.37239 10.39166 10.48527
|
|
Alpha virt. eigenvalues -- 10.56668 10.57633 10.78805 11.13914 11.48493
|
|
Alpha virt. eigenvalues -- 11.89970 11.95698 12.06393 12.76482 13.23694
|
|
Alpha virt. eigenvalues -- 25.46448 25.47781
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(AG)--O (B1U)--O (AG)--O (B1U)--O (B2U)--O
|
|
Eigenvalues -- -11.23006 -11.22829 -1.03423 -0.79187 -0.64108
|
|
1 1 C 1S 0.44283 0.44305 -0.09150 -0.06955 0.00000
|
|
2 2S -0.28783 -0.28802 0.14730 0.11341 0.00000
|
|
3 3S 0.01415 0.01331 0.16394 0.12840 0.00000
|
|
4 4S -0.00584 -0.00336 0.30854 0.26192 0.00000
|
|
5 5S -0.00096 -0.00276 0.07660 0.12567 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.08325
|
|
8 6PZ 0.00024 0.00043 -0.03079 0.04228 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.16102
|
|
11 7PZ -0.00057 -0.00059 -0.05682 0.08325 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.17765
|
|
14 8PZ -0.00154 -0.00041 -0.04726 0.09537 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.04628
|
|
17 9PZ -0.00010 0.00023 -0.00667 0.01342 0.00000
|
|
18 10D 0 0.00011 -0.00001 0.00448 -0.00115 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00268
|
|
21 10D+2 -0.00004 0.00000 -0.00139 -0.00340 0.00000
|
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57 2S -0.28783 0.28802 0.14730 -0.11341 0.00000
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58 3S 0.01415 -0.01331 0.16394 -0.12840 0.00000
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59 4S -0.00584 0.00336 0.30854 -0.26192 0.00000
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95 14F 0 -0.00021 -0.00046 0.00658 -0.00168 0.00000
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97 14F-1 0.00000 0.00000 0.00000 0.00000 0.00353
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98 14F+2 -0.00006 -0.00048 0.00330 -0.00219 0.00000
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99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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101 14F-3 0.00000 0.00000 0.00000 0.00000 -0.00139
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102 15G 0 0.00010 0.00003 0.00068 0.00028 0.00000
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103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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104 15G-1 0.00000 0.00000 0.00000 0.00000 0.00139
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105 15G+2 0.00004 0.00012 -0.00008 0.00035 0.00000
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106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00004
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109 15G+4 0.00003 -0.00001 0.00026 -0.00025 0.00000
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110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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111 3 H 1S 0.00007 0.00009 0.01902 0.03334 0.03535
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112 2S 0.00018 -0.00037 0.04649 0.08626 0.09422
|
|
113 3S 0.00269 0.00210 0.04070 0.08917 0.12755
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114 4S 0.00012 0.00021 0.00198 0.01430 0.03082
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115 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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116 5PY -0.00002 -0.00002 -0.00193 -0.00291 -0.00152
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117 5PZ -0.00002 0.00002 -0.00147 -0.00125 -0.00175
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118 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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119 6PY -0.00014 0.00017 -0.00350 -0.00878 -0.00841
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120 6PZ 0.00000 -0.00007 -0.00343 -0.00343 -0.00836
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121 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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122 7PY -0.00093 -0.00046 -0.00074 -0.00559 -0.00527
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123 7PZ -0.00060 -0.00060 -0.00051 0.00152 -0.00781
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124 8D 0 -0.00003 0.00000 0.00009 -0.00020 0.00009
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125 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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126 8D-1 0.00003 0.00004 0.00051 0.00062 0.00081
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127 8D+2 -0.00002 -0.00001 -0.00031 -0.00066 -0.00050
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128 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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129 9D 0 -0.00002 0.00016 0.00014 -0.00093 0.00051
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130 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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131 9D-1 0.00006 0.00006 0.00011 0.00083 0.00237
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132 9D+2 -0.00008 -0.00001 -0.00024 -0.00125 -0.00155
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133 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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134 10F 0 0.00004 0.00001 -0.00003 0.00013 0.00017
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135 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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136 10F-1 0.00002 -0.00005 0.00000 0.00006 -0.00006
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137 10F+2 0.00005 0.00004 -0.00007 0.00016 0.00034
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138 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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139 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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140 10F-3 0.00002 0.00003 0.00001 0.00013 0.00027
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141 4 H 1S 0.00007 0.00009 0.01902 0.03334 -0.03535
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142 2S 0.00018 -0.00037 0.04649 0.08626 -0.09422
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143 3S 0.00269 0.00210 0.04070 0.08917 -0.12755
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144 4S 0.00012 0.00021 0.00198 0.01430 -0.03082
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145 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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146 5PY 0.00002 0.00002 0.00193 0.00291 -0.00152
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147 5PZ -0.00002 0.00002 -0.00147 -0.00125 0.00175
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148 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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149 6PY 0.00014 -0.00017 0.00350 0.00878 -0.00841
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150 6PZ 0.00000 -0.00007 -0.00343 -0.00343 0.00836
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151 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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152 7PY 0.00093 0.00046 0.00074 0.00559 -0.00527
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153 7PZ -0.00060 -0.00060 -0.00051 0.00152 0.00781
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154 8D 0 -0.00003 0.00000 0.00009 -0.00020 -0.00009
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155 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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156 8D-1 -0.00003 -0.00004 -0.00051 -0.00062 0.00081
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157 8D+2 -0.00002 -0.00001 -0.00031 -0.00066 0.00050
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158 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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159 9D 0 -0.00002 0.00016 0.00014 -0.00093 -0.00051
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161 9D-1 -0.00006 -0.00006 -0.00011 -0.00083 0.00237
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162 9D+2 -0.00008 -0.00001 -0.00024 -0.00125 0.00155
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163 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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164 10F 0 0.00004 0.00001 -0.00003 0.00013 -0.00017
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165 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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166 10F-1 -0.00002 0.00005 0.00000 -0.00006 -0.00006
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167 10F+2 0.00005 0.00004 -0.00007 0.00016 -0.00034
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168 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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169 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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170 10F-3 -0.00002 -0.00003 -0.00001 -0.00013 0.00027
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171 5 H 1S 0.00007 -0.00009 0.01902 -0.03334 0.03535
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172 2S 0.00018 0.00037 0.04649 -0.08626 0.09422
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173 3S 0.00269 -0.00210 0.04070 -0.08917 0.12755
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174 4S 0.00012 -0.00021 0.00198 -0.01430 0.03082
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175 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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176 5PY -0.00002 0.00002 -0.00193 0.00291 -0.00152
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177 5PZ 0.00002 0.00002 0.00147 -0.00125 0.00175
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178 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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179 6PY -0.00014 -0.00017 -0.00350 0.00878 -0.00841
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180 6PZ 0.00000 -0.00007 0.00343 -0.00343 0.00836
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181 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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182 7PY -0.00093 0.00046 -0.00074 0.00559 -0.00527
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183 7PZ 0.00060 -0.00060 0.00051 0.00152 0.00781
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184 8D 0 -0.00003 0.00000 0.00009 0.00020 0.00009
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185 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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186 8D-1 -0.00003 0.00004 -0.00051 0.00062 -0.00081
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187 8D+2 -0.00002 0.00001 -0.00031 0.00066 -0.00050
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188 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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189 9D 0 -0.00002 -0.00016 0.00014 0.00093 0.00051
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190 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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191 9D-1 -0.00006 0.00006 -0.00011 0.00083 -0.00237
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192 9D+2 -0.00008 0.00001 -0.00024 0.00125 -0.00155
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193 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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194 10F 0 -0.00004 0.00001 0.00003 0.00013 -0.00017
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195 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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196 10F-1 0.00002 0.00005 0.00000 -0.00006 -0.00006
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197 10F+2 -0.00005 0.00004 0.00007 0.00016 -0.00034
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198 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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199 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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200 10F-3 0.00002 -0.00003 0.00001 -0.00013 0.00027
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201 6 H 1S 0.00007 -0.00009 0.01902 -0.03334 -0.03535
|
|
202 2S 0.00018 0.00037 0.04649 -0.08626 -0.09422
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203 3S 0.00269 -0.00210 0.04070 -0.08917 -0.12755
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|
204 4S 0.00012 -0.00021 0.00198 -0.01430 -0.03082
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205 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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206 5PY 0.00002 -0.00002 0.00193 -0.00291 -0.00152
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207 5PZ 0.00002 0.00002 0.00147 -0.00125 -0.00175
|
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208 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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209 6PY 0.00014 0.00017 0.00350 -0.00878 -0.00841
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210 6PZ 0.00000 -0.00007 0.00343 -0.00343 -0.00836
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211 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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212 7PY 0.00093 -0.00046 0.00074 -0.00559 -0.00527
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213 7PZ 0.00060 -0.00060 0.00051 0.00152 -0.00781
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214 8D 0 -0.00003 0.00000 0.00009 0.00020 -0.00009
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215 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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216 8D-1 0.00003 -0.00004 0.00051 -0.00062 -0.00081
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217 8D+2 -0.00002 0.00001 -0.00031 0.00066 0.00050
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218 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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219 9D 0 -0.00002 -0.00016 0.00014 0.00093 -0.00051
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220 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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221 9D-1 0.00006 -0.00006 0.00011 -0.00083 -0.00237
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222 9D+2 -0.00008 0.00001 -0.00024 0.00125 0.00155
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223 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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224 10F 0 -0.00004 0.00001 0.00003 0.00013 0.00017
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225 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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226 10F-1 -0.00002 -0.00005 0.00000 0.00006 -0.00006
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227 10F+2 -0.00005 0.00004 0.00007 0.00016 0.00034
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228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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230 10F-3 -0.00002 0.00003 -0.00001 0.00013 0.00027
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|
6 7 8 9 10
|
|
(AG)--O (B3G)--O (B3U)--O (AG)--V (B2G)--V
|
|
Eigenvalues -- -0.59032 -0.50433 -0.37855 0.13092 0.14250
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|
1 1 C 1S 0.00651 0.00000 0.00000 -0.02403 0.00000
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2 2S -0.01079 0.00000 0.00000 0.04113 0.00000
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3 3S -0.01321 0.00000 0.00000 -0.01443 0.00000
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4 4S -0.00623 0.00000 0.00000 0.72241 0.00000
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5 5S 0.01657 0.00000 0.00000 2.95901 0.00000
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6 6PX 0.00000 0.00000 0.09766 0.00000 0.07851
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7 6PY 0.00000 0.07849 0.00000 0.00000 0.00000
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8 6PZ 0.10840 0.00000 0.00000 0.02627 0.00000
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|
9 7PX 0.00000 0.00000 0.19223 0.00000 0.16970
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10 7PY 0.00000 0.15182 0.00000 0.00000 0.00000
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11 7PZ 0.21064 0.00000 0.00000 0.05630 0.00000
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12 8PX 0.00000 0.00000 0.25318 0.00000 0.18953
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13 8PY 0.00000 0.19507 0.00000 0.00000 0.00000
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14 8PZ 0.22571 0.00000 0.00000 0.53772 0.00000
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15 9PX 0.00000 0.00000 0.16425 0.00000 0.97597
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16 9PY 0.00000 0.07819 0.00000 0.00000 0.00000
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17 9PZ 0.06380 0.00000 0.00000 0.77889 0.00000
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18 10D 0 -0.00565 0.00000 0.00000 0.00086 0.00000
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19 10D+1 0.00000 0.00000 -0.00453 0.00000 0.00440
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20 10D-1 0.00000 0.00820 0.00000 0.00000 0.00000
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21 10D+2 -0.00332 0.00000 0.00000 0.00082 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 11D 0 -0.01657 0.00000 0.00000 -0.00229 0.00000
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24 11D+1 0.00000 0.00000 -0.02031 0.00000 0.01608
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25 11D-1 0.00000 0.02179 0.00000 0.00000 0.00000
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26 11D+2 -0.00855 0.00000 0.00000 -0.02953 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 12D 0 -0.01174 0.00000 0.00000 0.04809 0.00000
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29 12D+1 0.00000 0.00000 -0.02195 0.00000 -0.08198
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|
30 12D-1 0.00000 0.02924 0.00000 0.00000 0.00000
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31 12D+2 -0.00924 0.00000 0.00000 -0.25035 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.00151 0.00000 0.00000 0.00041 0.00000
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34 13F+1 0.00000 0.00000 0.00247 0.00000 -0.00306
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35 13F-1 0.00000 -0.00038 0.00000 0.00000 0.00000
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36 13F+2 -0.00104 0.00000 0.00000 -0.00023 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 -0.00008 0.00000 0.00066
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39 13F-3 0.00000 -0.00098 0.00000 0.00000 0.00000
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40 14F 0 0.00533 0.00000 0.00000 -0.01934 0.00000
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41 14F+1 0.00000 0.00000 0.00650 0.00000 0.01297
|
|
42 14F-1 0.00000 0.00109 0.00000 0.00000 0.00000
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43 14F+2 -0.00152 0.00000 0.00000 -0.03274 0.00000
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|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 -0.00081 0.00000 0.00638
|
|
46 14F-3 0.00000 -0.00363 0.00000 0.00000 0.00000
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|
47 15G 0 -0.00185 0.00000 0.00000 -0.00067 0.00000
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|
48 15G+1 0.00000 0.00000 -0.00155 0.00000 -0.00027
|
|
49 15G-1 0.00000 -0.00104 0.00000 0.00000 0.00000
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|
50 15G+2 -0.00057 0.00000 0.00000 -0.00249 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00017 0.00000 0.00361
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53 15G-3 0.00000 -0.00033 0.00000 0.00000 0.00000
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54 15G+4 -0.00012 0.00000 0.00000 0.00179 0.00000
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55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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56 2 C 1S 0.00651 0.00000 0.00000 -0.02403 0.00000
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57 2S -0.01079 0.00000 0.00000 0.04113 0.00000
|
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58 3S -0.01321 0.00000 0.00000 -0.01443 0.00000
|
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59 4S -0.00623 0.00000 0.00000 0.72241 0.00000
|
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60 5S 0.01657 0.00000 0.00000 2.95901 0.00000
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61 6PX 0.00000 0.00000 0.09766 0.00000 -0.07851
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62 6PY 0.00000 -0.07849 0.00000 0.00000 0.00000
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63 6PZ -0.10840 0.00000 0.00000 -0.02627 0.00000
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64 7PX 0.00000 0.00000 0.19223 0.00000 -0.16970
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65 7PY 0.00000 -0.15182 0.00000 0.00000 0.00000
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66 7PZ -0.21064 0.00000 0.00000 -0.05630 0.00000
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67 8PX 0.00000 0.00000 0.25318 0.00000 -0.18953
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68 8PY 0.00000 -0.19507 0.00000 0.00000 0.00000
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69 8PZ -0.22571 0.00000 0.00000 -0.53772 0.00000
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70 9PX 0.00000 0.00000 0.16425 0.00000 -0.97597
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71 9PY 0.00000 -0.07819 0.00000 0.00000 0.00000
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72 9PZ -0.06380 0.00000 0.00000 -0.77889 0.00000
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73 10D 0 -0.00565 0.00000 0.00000 0.00086 0.00000
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74 10D+1 0.00000 0.00000 0.00453 0.00000 0.00440
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75 10D-1 0.00000 0.00820 0.00000 0.00000 0.00000
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76 10D+2 -0.00332 0.00000 0.00000 0.00082 0.00000
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77 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 11D 0 -0.01657 0.00000 0.00000 -0.00229 0.00000
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79 11D+1 0.00000 0.00000 0.02031 0.00000 0.01608
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80 11D-1 0.00000 0.02179 0.00000 0.00000 0.00000
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81 11D+2 -0.00855 0.00000 0.00000 -0.02953 0.00000
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82 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 12D 0 -0.01174 0.00000 0.00000 0.04809 0.00000
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84 12D+1 0.00000 0.00000 0.02195 0.00000 -0.08198
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85 12D-1 0.00000 0.02924 0.00000 0.00000 0.00000
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86 12D+2 -0.00924 0.00000 0.00000 -0.25035 0.00000
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87 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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88 13F 0 -0.00151 0.00000 0.00000 -0.00041 0.00000
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89 13F+1 0.00000 0.00000 0.00247 0.00000 0.00306
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90 13F-1 0.00000 0.00038 0.00000 0.00000 0.00000
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91 13F+2 0.00104 0.00000 0.00000 0.00023 0.00000
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92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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93 13F+3 0.00000 0.00000 -0.00008 0.00000 -0.00066
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|
94 13F-3 0.00000 0.00098 0.00000 0.00000 0.00000
|
|
95 14F 0 -0.00533 0.00000 0.00000 0.01934 0.00000
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96 14F+1 0.00000 0.00000 0.00650 0.00000 -0.01297
|
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97 14F-1 0.00000 -0.00109 0.00000 0.00000 0.00000
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|
98 14F+2 0.00152 0.00000 0.00000 0.03274 0.00000
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99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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100 14F+3 0.00000 0.00000 -0.00081 0.00000 -0.00638
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101 14F-3 0.00000 0.00363 0.00000 0.00000 0.00000
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|
102 15G 0 -0.00185 0.00000 0.00000 -0.00067 0.00000
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103 15G+1 0.00000 0.00000 0.00155 0.00000 -0.00027
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|
104 15G-1 0.00000 -0.00104 0.00000 0.00000 0.00000
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105 15G+2 -0.00057 0.00000 0.00000 -0.00249 0.00000
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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107 15G+3 0.00000 0.00000 -0.00017 0.00000 0.00361
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|
108 15G-3 0.00000 -0.00033 0.00000 0.00000 0.00000
|
|
109 15G+4 -0.00012 0.00000 0.00000 0.00179 0.00000
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 3 H 1S 0.02836 0.04235 0.00000 0.00391 0.00000
|
|
112 2S 0.07611 0.11234 0.00000 -0.00672 0.00000
|
|
113 3S 0.10042 0.14772 0.00000 -0.75377 0.00000
|
|
114 4S 0.03125 0.06477 0.00000 -1.46922 0.00000
|
|
115 5PX 0.00000 0.00000 0.00182 0.00000 0.00071
|
|
116 5PY -0.00213 -0.00169 0.00000 -0.00020 0.00000
|
|
117 5PZ 0.00026 -0.00172 0.00000 -0.00013 0.00000
|
|
118 6PX 0.00000 0.00000 0.00690 0.00000 0.02004
|
|
119 6PY -0.00843 -0.00786 0.00000 -0.00430 0.00000
|
|
120 6PZ -0.00124 -0.00610 0.00000 0.00393 0.00000
|
|
121 7PX 0.00000 0.00000 0.01309 0.00000 0.02366
|
|
122 7PY -0.00714 -0.00010 0.00000 0.36291 0.00000
|
|
123 7PZ 0.00324 -0.00294 0.00000 0.19996 0.00000
|
|
124 8D 0 -0.00038 0.00004 0.00000 0.00054 0.00000
|
|
125 8D+1 0.00000 0.00000 -0.00033 0.00000 -0.00068
|
|
126 8D-1 0.00029 0.00089 0.00000 0.00158 0.00000
|
|
127 8D+2 -0.00064 -0.00054 0.00000 -0.00305 0.00000
|
|
128 8D-2 0.00000 0.00000 -0.00057 0.00000 0.00016
|
|
129 9D 0 -0.00093 -0.00022 0.00000 -0.00022 0.00000
|
|
130 9D+1 0.00000 0.00000 -0.00220 0.00000 -0.00325
|
|
131 9D-1 0.00088 0.00193 0.00000 -0.02373 0.00000
|
|
132 9D+2 -0.00128 -0.00117 0.00000 0.02975 0.00000
|
|
133 9D-2 0.00000 0.00000 -0.00227 0.00000 -0.01138
|
|
134 10F 0 0.00008 0.00019 0.00000 -0.00041 0.00000
|
|
135 10F+1 0.00000 0.00000 0.00008 0.00000 0.00035
|
|
136 10F-1 -0.00001 -0.00013 0.00000 -0.00012 0.00000
|
|
137 10F+2 0.00024 0.00039 0.00000 -0.00122 0.00000
|
|
138 10F-2 0.00000 0.00000 0.00039 0.00000 0.00136
|
|
139 10F+3 0.00000 0.00000 -0.00038 0.00000 -0.00093
|
|
140 10F-3 0.00019 0.00023 0.00000 -0.00085 0.00000
|
|
141 4 H 1S 0.02836 -0.04235 0.00000 0.00391 0.00000
|
|
142 2S 0.07611 -0.11234 0.00000 -0.00672 0.00000
|
|
143 3S 0.10042 -0.14772 0.00000 -0.75377 0.00000
|
|
144 4S 0.03125 -0.06477 0.00000 -1.46922 0.00000
|
|
145 5PX 0.00000 0.00000 0.00182 0.00000 0.00071
|
|
146 5PY 0.00213 -0.00169 0.00000 0.00020 0.00000
|
|
147 5PZ 0.00026 0.00172 0.00000 -0.00013 0.00000
|
|
148 6PX 0.00000 0.00000 0.00690 0.00000 0.02004
|
|
149 6PY 0.00843 -0.00786 0.00000 0.00430 0.00000
|
|
150 6PZ -0.00124 0.00610 0.00000 0.00393 0.00000
|
|
151 7PX 0.00000 0.00000 0.01309 0.00000 0.02366
|
|
152 7PY 0.00714 -0.00010 0.00000 -0.36291 0.00000
|
|
153 7PZ 0.00324 0.00294 0.00000 0.19996 0.00000
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|
154 8D 0 -0.00038 -0.00004 0.00000 0.00054 0.00000
|
|
155 8D+1 0.00000 0.00000 -0.00033 0.00000 -0.00068
|
|
156 8D-1 -0.00029 0.00089 0.00000 -0.00158 0.00000
|
|
157 8D+2 -0.00064 0.00054 0.00000 -0.00305 0.00000
|
|
158 8D-2 0.00000 0.00000 0.00057 0.00000 -0.00016
|
|
159 9D 0 -0.00093 0.00022 0.00000 -0.00022 0.00000
|
|
160 9D+1 0.00000 0.00000 -0.00220 0.00000 -0.00325
|
|
161 9D-1 -0.00088 0.00193 0.00000 0.02373 0.00000
|
|
162 9D+2 -0.00128 0.00117 0.00000 0.02975 0.00000
|
|
163 9D-2 0.00000 0.00000 0.00227 0.00000 0.01138
|
|
164 10F 0 0.00008 -0.00019 0.00000 -0.00041 0.00000
|
|
165 10F+1 0.00000 0.00000 0.00008 0.00000 0.00035
|
|
166 10F-1 0.00001 -0.00013 0.00000 0.00012 0.00000
|
|
167 10F+2 0.00024 -0.00039 0.00000 -0.00122 0.00000
|
|
168 10F-2 0.00000 0.00000 -0.00039 0.00000 -0.00136
|
|
169 10F+3 0.00000 0.00000 -0.00038 0.00000 -0.00093
|
|
170 10F-3 -0.00019 0.00023 0.00000 0.00085 0.00000
|
|
171 5 H 1S 0.02836 -0.04235 0.00000 0.00391 0.00000
|
|
172 2S 0.07611 -0.11234 0.00000 -0.00672 0.00000
|
|
173 3S 0.10042 -0.14772 0.00000 -0.75377 0.00000
|
|
174 4S 0.03125 -0.06477 0.00000 -1.46922 0.00000
|
|
175 5PX 0.00000 0.00000 0.00182 0.00000 -0.00071
|
|
176 5PY -0.00213 0.00169 0.00000 -0.00020 0.00000
|
|
177 5PZ -0.00026 -0.00172 0.00000 0.00013 0.00000
|
|
178 6PX 0.00000 0.00000 0.00690 0.00000 -0.02004
|
|
179 6PY -0.00843 0.00786 0.00000 -0.00430 0.00000
|
|
180 6PZ 0.00124 -0.00610 0.00000 -0.00393 0.00000
|
|
181 7PX 0.00000 0.00000 0.01309 0.00000 -0.02366
|
|
182 7PY -0.00714 0.00010 0.00000 0.36291 0.00000
|
|
183 7PZ -0.00324 -0.00294 0.00000 -0.19996 0.00000
|
|
184 8D 0 -0.00038 -0.00004 0.00000 0.00054 0.00000
|
|
185 8D+1 0.00000 0.00000 0.00033 0.00000 -0.00068
|
|
186 8D-1 -0.00029 0.00089 0.00000 -0.00158 0.00000
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|
187 8D+2 -0.00064 0.00054 0.00000 -0.00305 0.00000
|
|
188 8D-2 0.00000 0.00000 -0.00057 0.00000 -0.00016
|
|
189 9D 0 -0.00093 0.00022 0.00000 -0.00022 0.00000
|
|
190 9D+1 0.00000 0.00000 0.00220 0.00000 -0.00325
|
|
191 9D-1 -0.00088 0.00193 0.00000 0.02373 0.00000
|
|
192 9D+2 -0.00128 0.00117 0.00000 0.02975 0.00000
|
|
193 9D-2 0.00000 0.00000 -0.00227 0.00000 0.01138
|
|
194 10F 0 -0.00008 0.00019 0.00000 0.00041 0.00000
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|
195 10F+1 0.00000 0.00000 0.00008 0.00000 -0.00035
|
|
196 10F-1 -0.00001 0.00013 0.00000 -0.00012 0.00000
|
|
197 10F+2 -0.00024 0.00039 0.00000 0.00122 0.00000
|
|
198 10F-2 0.00000 0.00000 -0.00039 0.00000 0.00136
|
|
199 10F+3 0.00000 0.00000 -0.00038 0.00000 0.00093
|
|
200 10F-3 0.00019 -0.00023 0.00000 -0.00085 0.00000
|
|
201 6 H 1S 0.02836 0.04235 0.00000 0.00391 0.00000
|
|
202 2S 0.07611 0.11234 0.00000 -0.00672 0.00000
|
|
203 3S 0.10042 0.14772 0.00000 -0.75377 0.00000
|
|
204 4S 0.03125 0.06477 0.00000 -1.46922 0.00000
|
|
205 5PX 0.00000 0.00000 0.00182 0.00000 -0.00071
|
|
206 5PY 0.00213 0.00169 0.00000 0.00020 0.00000
|
|
207 5PZ -0.00026 0.00172 0.00000 0.00013 0.00000
|
|
208 6PX 0.00000 0.00000 0.00690 0.00000 -0.02004
|
|
209 6PY 0.00843 0.00786 0.00000 0.00430 0.00000
|
|
210 6PZ 0.00124 0.00610 0.00000 -0.00393 0.00000
|
|
211 7PX 0.00000 0.00000 0.01309 0.00000 -0.02366
|
|
212 7PY 0.00714 0.00010 0.00000 -0.36291 0.00000
|
|
213 7PZ -0.00324 0.00294 0.00000 -0.19996 0.00000
|
|
214 8D 0 -0.00038 0.00004 0.00000 0.00054 0.00000
|
|
215 8D+1 0.00000 0.00000 0.00033 0.00000 -0.00068
|
|
216 8D-1 0.00029 0.00089 0.00000 0.00158 0.00000
|
|
217 8D+2 -0.00064 -0.00054 0.00000 -0.00305 0.00000
|
|
218 8D-2 0.00000 0.00000 0.00057 0.00000 0.00016
|
|
219 9D 0 -0.00093 -0.00022 0.00000 -0.00022 0.00000
|
|
220 9D+1 0.00000 0.00000 0.00220 0.00000 -0.00325
|
|
221 9D-1 0.00088 0.00193 0.00000 -0.02373 0.00000
|
|
222 9D+2 -0.00128 -0.00117 0.00000 0.02975 0.00000
|
|
223 9D-2 0.00000 0.00000 0.00227 0.00000 -0.01138
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|
224 10F 0 -0.00008 -0.00019 0.00000 0.00041 0.00000
|
|
225 10F+1 0.00000 0.00000 0.00008 0.00000 -0.00035
|
|
226 10F-1 0.00001 0.00013 0.00000 0.00012 0.00000
|
|
227 10F+2 -0.00024 -0.00039 0.00000 0.00122 0.00000
|
|
228 10F-2 0.00000 0.00000 0.00039 0.00000 -0.00136
|
|
229 10F+3 0.00000 0.00000 -0.00038 0.00000 0.00093
|
|
230 10F-3 -0.00019 -0.00023 0.00000 0.00085 0.00000
|
|
11 12 13 14 15
|
|
(B1U)--V (B2U)--V (B3G)--V (AG)--V (B1U)--V
|
|
Eigenvalues -- 0.15208 0.16273 0.20196 0.28241 0.30203
|
|
1 1 C 1S -0.02928 0.00000 0.00000 -0.00430 -0.00323
|
|
2 2S 0.04649 0.00000 0.00000 0.01503 0.00178
|
|
3 3S -0.13734 0.00000 0.00000 -0.11651 -0.21755
|
|
4 4S 1.61351 0.00000 0.00000 1.97187 1.59287
|
|
5 5S 7.37346 0.00000 0.00000 1.83361 9.74449
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 -0.04307 0.02965 0.00000 0.00000
|
|
8 6PZ 0.01473 0.00000 0.00000 -0.02828 -0.01043
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 -0.08572 0.10934 0.00000 0.00000
|
|
11 7PZ 0.04936 0.00000 0.00000 -0.09900 0.01732
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 -0.24367 0.72614 0.00000 0.00000
|
|
14 8PZ -0.37159 0.00000 0.00000 0.35401 -2.93613
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 -1.16035 4.26909 0.00000 0.00000
|
|
17 9PZ -1.03570 0.00000 0.00000 2.04394 -7.42012
|
|
18 10D 0 -0.00789 0.00000 0.00000 0.00738 -0.01962
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.00107 0.00231 0.00000 0.00000
|
|
21 10D+2 -0.00122 0.00000 0.00000 0.00909 -0.00181
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.07108 0.00000 0.00000 0.02621 0.18695
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.04353 0.06232 0.00000 0.00000
|
|
26 11D+2 -0.03516 0.00000 0.00000 -0.09047 -0.00822
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.27638 0.00000 0.00000 -0.63979 1.16333
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 -0.05131 -0.35380 0.00000 0.00000
|
|
31 12D+2 -0.45145 0.00000 0.00000 -0.37058 0.35226
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.00611 0.00000 0.00000 -0.01729 -0.00802
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 -0.00042 -0.00156 0.00000 0.00000
|
|
36 13F+2 -0.00547 0.00000 0.00000 -0.00269 -0.00393
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.00335 -0.00165 0.00000 0.00000
|
|
40 14F 0 -0.05969 0.00000 0.00000 0.05142 -0.12875
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.02971 -0.02964 0.00000 0.00000
|
|
43 14F+2 0.00674 0.00000 0.00000 -0.07743 0.05789
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.01026 -0.02852 0.00000 0.00000
|
|
47 15G 0 0.00774 0.00000 0.00000 -0.00883 0.01867
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00031 -0.00235 0.00000 0.00000
|
|
50 15G+2 -0.00030 0.00000 0.00000 -0.00097 0.00447
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 -0.00301 0.00349 0.00000 0.00000
|
|
54 15G+4 0.00159 0.00000 0.00000 0.00668 -0.00069
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 C 1S 0.02928 0.00000 0.00000 -0.00430 0.00323
|
|
57 2S -0.04649 0.00000 0.00000 0.01503 -0.00178
|
|
58 3S 0.13734 0.00000 0.00000 -0.11651 0.21755
|
|
59 4S -1.61351 0.00000 0.00000 1.97187 -1.59287
|
|
60 5S -7.37346 0.00000 0.00000 1.83361 -9.74449
|
|
61 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 6PY 0.00000 -0.04307 -0.02965 0.00000 0.00000
|
|
63 6PZ 0.01473 0.00000 0.00000 0.02828 -0.01043
|
|
64 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 7PY 0.00000 -0.08572 -0.10934 0.00000 0.00000
|
|
66 7PZ 0.04936 0.00000 0.00000 0.09900 0.01732
|
|
67 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 8PY 0.00000 -0.24367 -0.72614 0.00000 0.00000
|
|
69 8PZ -0.37159 0.00000 0.00000 -0.35401 -2.93613
|
|
70 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 9PY 0.00000 -1.16035 -4.26909 0.00000 0.00000
|
|
72 9PZ -1.03570 0.00000 0.00000 -2.04394 -7.42012
|
|
73 10D 0 0.00789 0.00000 0.00000 0.00738 0.01962
|
|
74 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 10D-1 0.00000 0.00107 0.00231 0.00000 0.00000
|
|
76 10D+2 0.00122 0.00000 0.00000 0.00909 0.00181
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 11D 0 -0.07108 0.00000 0.00000 0.02621 -0.18695
|
|
79 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 11D-1 0.00000 -0.04353 0.06232 0.00000 0.00000
|
|
81 11D+2 0.03516 0.00000 0.00000 -0.09047 0.00822
|
|
82 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 12D 0 -0.27638 0.00000 0.00000 -0.63979 -1.16333
|
|
84 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 12D-1 0.00000 0.05131 -0.35380 0.00000 0.00000
|
|
86 12D+2 0.45145 0.00000 0.00000 -0.37058 -0.35226
|
|
87 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 13F 0 -0.00611 0.00000 0.00000 0.01729 -0.00802
|
|
89 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 13F-1 0.00000 -0.00042 0.00156 0.00000 0.00000
|
|
91 13F+2 -0.00547 0.00000 0.00000 0.00269 -0.00393
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 13F-3 0.00000 -0.00335 0.00165 0.00000 0.00000
|
|
95 14F 0 -0.05969 0.00000 0.00000 -0.05142 -0.12875
|
|
96 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 14F-1 0.00000 0.02971 0.02964 0.00000 0.00000
|
|
98 14F+2 0.00674 0.00000 0.00000 0.07743 0.05789
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 14F-3 0.00000 0.01026 0.02852 0.00000 0.00000
|
|
102 15G 0 -0.00774 0.00000 0.00000 -0.00883 -0.01867
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 15G-1 0.00000 -0.00031 -0.00235 0.00000 0.00000
|
|
105 15G+2 0.00030 0.00000 0.00000 -0.00097 -0.00447
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00301 0.00349 0.00000 0.00000
|
|
109 15G+4 -0.00159 0.00000 0.00000 0.00668 0.00069
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 3 H 1S 0.00236 -0.00039 0.00644 -0.00909 0.00678
|
|
112 2S 0.02081 0.00164 0.05231 -0.01557 0.05932
|
|
113 3S -1.01126 0.07197 -0.46516 -1.45825 0.84058
|
|
114 4S -1.54824 1.93174 -3.52927 -0.42584 2.33507
|
|
115 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 5PY -0.00165 -0.00439 -0.00168 -0.00927 -0.00012
|
|
117 5PZ -0.00199 -0.00230 -0.00152 -0.00582 -0.00030
|
|
118 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 6PY -0.00193 0.04496 -0.00246 0.07473 -0.00471
|
|
120 6PZ 0.00215 0.02644 -0.00031 0.05885 -0.01300
|
|
121 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 7PY 0.37030 -0.12561 0.20326 0.24506 -0.26662
|
|
123 7PZ 0.28359 -0.15177 0.34577 0.32088 -0.14007
|
|
124 8D 0 0.00130 -0.00057 0.00211 0.00128 0.00157
|
|
125 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 8D-1 0.00273 -0.00289 0.00448 0.00135 0.00011
|
|
127 8D+2 -0.00247 0.00227 -0.00163 0.00332 0.00062
|
|
128 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 9D 0 -0.01009 0.01303 -0.02232 -0.00876 -0.02098
|
|
130 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 9D-1 -0.03820 0.01173 -0.05366 -0.05315 -0.00010
|
|
132 9D+2 0.02863 -0.00019 0.02224 0.02166 -0.01691
|
|
133 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 10F 0 -0.00079 -0.00076 -0.00176 -0.00046 0.00026
|
|
135 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 10F-1 0.00099 -0.00192 0.00308 0.00232 0.00169
|
|
137 10F+2 -0.00277 -0.00030 -0.00342 -0.00293 -0.00162
|
|
138 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F-3 -0.00177 -0.00033 -0.00278 -0.00365 0.00044
|
|
141 4 H 1S 0.00236 0.00039 -0.00644 -0.00909 0.00678
|
|
142 2S 0.02081 -0.00164 -0.05231 -0.01557 0.05932
|
|
143 3S -1.01126 -0.07197 0.46516 -1.45825 0.84058
|
|
144 4S -1.54824 -1.93174 3.52927 -0.42584 2.33507
|
|
145 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 5PY 0.00165 -0.00439 -0.00168 0.00927 0.00012
|
|
147 5PZ -0.00199 0.00230 0.00152 -0.00582 -0.00030
|
|
148 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 6PY 0.00193 0.04496 -0.00246 -0.07473 0.00471
|
|
150 6PZ 0.00215 -0.02644 0.00031 0.05885 -0.01300
|
|
151 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 7PY -0.37030 -0.12561 0.20326 -0.24506 0.26662
|
|
153 7PZ 0.28359 0.15177 -0.34577 0.32088 -0.14007
|
|
154 8D 0 0.00130 0.00057 -0.00211 0.00128 0.00157
|
|
155 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
156 8D-1 -0.00273 -0.00289 0.00448 -0.00135 -0.00011
|
|
157 8D+2 -0.00247 -0.00227 0.00163 0.00332 0.00062
|
|
158 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 9D 0 -0.01009 -0.01303 0.02232 -0.00876 -0.02098
|
|
160 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 9D-1 0.03820 0.01173 -0.05366 0.05315 0.00010
|
|
162 9D+2 0.02863 0.00019 -0.02224 0.02166 -0.01691
|
|
163 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 10F 0 -0.00079 0.00076 0.00176 -0.00046 0.00026
|
|
165 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 10F-1 -0.00099 -0.00192 0.00308 -0.00232 -0.00169
|
|
167 10F+2 -0.00277 0.00030 0.00342 -0.00293 -0.00162
|
|
168 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 10F-3 0.00177 -0.00033 -0.00278 0.00365 -0.00044
|
|
171 5 H 1S -0.00236 -0.00039 -0.00644 -0.00909 -0.00678
|
|
172 2S -0.02081 0.00164 -0.05231 -0.01557 -0.05932
|
|
173 3S 1.01126 0.07197 0.46516 -1.45825 -0.84058
|
|
174 4S 1.54824 1.93174 3.52927 -0.42584 -2.33507
|
|
175 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
176 5PY 0.00165 -0.00439 0.00168 -0.00927 0.00012
|
|
177 5PZ -0.00199 0.00230 -0.00152 0.00582 -0.00030
|
|
178 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
179 6PY 0.00193 0.04496 0.00246 0.07473 0.00471
|
|
180 6PZ 0.00215 -0.02644 -0.00031 -0.05885 -0.01300
|
|
181 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 7PY -0.37030 -0.12561 -0.20326 0.24506 0.26662
|
|
183 7PZ 0.28359 0.15177 0.34577 -0.32088 -0.14007
|
|
184 8D 0 -0.00130 -0.00057 -0.00211 0.00128 -0.00157
|
|
185 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
186 8D-1 0.00273 0.00289 0.00448 -0.00135 0.00011
|
|
187 8D+2 0.00247 0.00227 0.00163 0.00332 -0.00062
|
|
188 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
189 9D 0 0.01009 0.01303 0.02232 -0.00876 0.02098
|
|
190 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
191 9D-1 -0.03820 -0.01173 -0.05366 0.05315 -0.00010
|
|
192 9D+2 -0.02863 -0.00019 -0.02224 0.02166 0.01691
|
|
193 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
194 10F 0 -0.00079 0.00076 -0.00176 0.00046 0.00026
|
|
195 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
196 10F-1 -0.00099 -0.00192 -0.00308 0.00232 -0.00169
|
|
197 10F+2 -0.00277 0.00030 -0.00342 0.00293 -0.00162
|
|
198 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
199 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
200 10F-3 0.00177 -0.00033 0.00278 -0.00365 -0.00044
|
|
201 6 H 1S -0.00236 0.00039 0.00644 -0.00909 -0.00678
|
|
202 2S -0.02081 -0.00164 0.05231 -0.01557 -0.05932
|
|
203 3S 1.01126 -0.07197 -0.46516 -1.45825 -0.84058
|
|
204 4S 1.54824 -1.93174 -3.52927 -0.42584 -2.33507
|
|
205 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
206 5PY -0.00165 -0.00439 0.00168 0.00927 -0.00012
|
|
207 5PZ -0.00199 -0.00230 0.00152 0.00582 -0.00030
|
|
208 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
209 6PY -0.00193 0.04496 0.00246 -0.07473 -0.00471
|
|
210 6PZ 0.00215 0.02644 0.00031 -0.05885 -0.01300
|
|
211 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
212 7PY 0.37030 -0.12561 -0.20326 -0.24506 -0.26662
|
|
213 7PZ 0.28359 -0.15177 -0.34577 -0.32088 -0.14007
|
|
214 8D 0 -0.00130 0.00057 0.00211 0.00128 -0.00157
|
|
215 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 8D-1 -0.00273 0.00289 0.00448 0.00135 -0.00011
|
|
217 8D+2 0.00247 -0.00227 -0.00163 0.00332 -0.00062
|
|
218 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
219 9D 0 0.01009 -0.01303 -0.02232 -0.00876 0.02098
|
|
220 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 9D-1 0.03820 -0.01173 -0.05366 -0.05315 0.00010
|
|
222 9D+2 -0.02863 0.00019 0.02224 0.02166 0.01691
|
|
223 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 10F 0 -0.00079 -0.00076 0.00176 0.00046 0.00026
|
|
225 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 10F-1 0.00099 -0.00192 -0.00308 -0.00232 0.00169
|
|
227 10F+2 -0.00277 -0.00030 0.00342 0.00293 -0.00162
|
|
228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-3 -0.00177 -0.00033 0.00278 0.00365 0.00044
|
|
16 17 18 19 20
|
|
(B3U)--V (B2U)--V (AG)--V (B2G)--V (B1U)--V
|
|
Eigenvalues -- 0.33162 0.36900 0.37664 0.43829 0.46907
|
|
1 1 C 1S 0.00000 0.00000 0.02020 0.00000 0.02236
|
|
2 2S 0.00000 0.00000 -0.01810 0.00000 -0.04560
|
|
3 3S 0.00000 0.00000 -0.24146 0.00000 -0.68921
|
|
4 4S 0.00000 0.00000 1.69702 0.00000 3.74456
|
|
5 5S 0.00000 0.00000 4.50026 0.00000 22.00326
|
|
6 6PX -0.07759 0.00000 0.00000 -0.10429 0.00000
|
|
7 6PY 0.00000 0.00755 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.01762 0.00000 -0.03315
|
|
9 7PX -0.04786 0.00000 0.00000 -0.13891 0.00000
|
|
10 7PY 0.00000 -0.00483 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.10885 0.00000 -0.07420
|
|
12 8PX -0.57585 0.00000 0.00000 -0.38838 0.00000
|
|
13 8PY 0.00000 -1.63834 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 1.50000 0.00000 2.70419
|
|
15 9PX 0.79672 0.00000 0.00000 2.01017 0.00000
|
|
16 9PY 0.00000 -2.17096 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.37701 0.00000 -3.13616
|
|
18 10D 0 0.00000 0.00000 -0.00574 0.00000 -0.00282
|
|
19 10D+1 0.01202 0.00000 0.00000 -0.00522 0.00000
|
|
20 10D-1 0.00000 0.01919 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.02130 0.00000 0.01333
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.06116 0.00000 0.00232
|
|
24 11D+1 -0.02592 0.00000 0.00000 -0.02464 0.00000
|
|
25 11D-1 0.00000 -0.16704 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.20614 0.00000 -0.25865
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.10972 0.00000 -0.45781
|
|
29 12D+1 0.11246 0.00000 0.00000 -0.62897 0.00000
|
|
30 12D-1 0.00000 -0.90315 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 -0.49650 0.00000 -2.69903
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00091 0.00000 -0.01062
|
|
34 13F+1 -0.00660 0.00000 0.00000 -0.00775 0.00000
|
|
35 13F-1 0.00000 0.00138 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 -0.01533 0.00000 -0.02172
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00634 0.00000 0.00000 0.00463 0.00000
|
|
39 13F-3 0.00000 0.00051 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.10932 0.00000 -0.21213
|
|
41 14F+1 0.01102 0.00000 0.00000 0.09082 0.00000
|
|
42 14F-1 0.00000 -0.09881 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 -0.10526 0.00000 -0.25787
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.01043 0.00000 0.00000 0.02149 0.00000
|
|
46 14F-3 0.00000 0.07409 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00041 0.00000 -0.00944
|
|
48 15G+1 0.00638 0.00000 0.00000 -0.00484 0.00000
|
|
49 15G-1 0.00000 0.00607 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 -0.00278 0.00000 -0.01700
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00947 0.00000 0.00000 0.01290 0.00000
|
|
53 15G-3 0.00000 0.01620 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00790 0.00000 0.01882
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 C 1S 0.00000 0.00000 0.02020 0.00000 -0.02236
|
|
57 2S 0.00000 0.00000 -0.01810 0.00000 0.04560
|
|
58 3S 0.00000 0.00000 -0.24146 0.00000 0.68921
|
|
59 4S 0.00000 0.00000 1.69702 0.00000 -3.74456
|
|
60 5S 0.00000 0.00000 4.50026 0.00000 -22.00326
|
|
61 6PX -0.07759 0.00000 0.00000 0.10429 0.00000
|
|
62 6PY 0.00000 0.00755 0.00000 0.00000 0.00000
|
|
63 6PZ 0.00000 0.00000 -0.01762 0.00000 -0.03315
|
|
64 7PX -0.04786 0.00000 0.00000 0.13891 0.00000
|
|
65 7PY 0.00000 -0.00483 0.00000 0.00000 0.00000
|
|
66 7PZ 0.00000 0.00000 -0.10885 0.00000 -0.07420
|
|
67 8PX -0.57585 0.00000 0.00000 0.38838 0.00000
|
|
68 8PY 0.00000 -1.63834 0.00000 0.00000 0.00000
|
|
69 8PZ 0.00000 0.00000 -1.50000 0.00000 2.70419
|
|
70 9PX 0.79672 0.00000 0.00000 -2.01017 0.00000
|
|
71 9PY 0.00000 -2.17096 0.00000 0.00000 0.00000
|
|
72 9PZ 0.00000 0.00000 -0.37701 0.00000 -3.13616
|
|
73 10D 0 0.00000 0.00000 -0.00574 0.00000 0.00282
|
|
74 10D+1 -0.01202 0.00000 0.00000 -0.00522 0.00000
|
|
75 10D-1 0.00000 -0.01919 0.00000 0.00000 0.00000
|
|
76 10D+2 0.00000 0.00000 0.02130 0.00000 -0.01333
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 11D 0 0.00000 0.00000 -0.06116 0.00000 -0.00232
|
|
79 11D+1 0.02592 0.00000 0.00000 -0.02464 0.00000
|
|
80 11D-1 0.00000 0.16704 0.00000 0.00000 0.00000
|
|
81 11D+2 0.00000 0.00000 -0.20614 0.00000 0.25865
|
|
82 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 12D 0 0.00000 0.00000 0.10972 0.00000 0.45781
|
|
84 12D+1 -0.11246 0.00000 0.00000 -0.62897 0.00000
|
|
85 12D-1 0.00000 0.90315 0.00000 0.00000 0.00000
|
|
86 12D+2 0.00000 0.00000 -0.49650 0.00000 2.69903
|
|
87 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 13F 0 0.00000 0.00000 -0.00091 0.00000 -0.01062
|
|
89 13F+1 -0.00660 0.00000 0.00000 0.00775 0.00000
|
|
90 13F-1 0.00000 0.00138 0.00000 0.00000 0.00000
|
|
91 13F+2 0.00000 0.00000 0.01533 0.00000 -0.02172
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 13F+3 0.00634 0.00000 0.00000 -0.00463 0.00000
|
|
94 13F-3 0.00000 0.00051 0.00000 0.00000 0.00000
|
|
95 14F 0 0.00000 0.00000 0.10932 0.00000 -0.21213
|
|
96 14F+1 0.01102 0.00000 0.00000 -0.09082 0.00000
|
|
97 14F-1 0.00000 -0.09881 0.00000 0.00000 0.00000
|
|
98 14F+2 0.00000 0.00000 0.10526 0.00000 -0.25787
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 14F+3 0.01043 0.00000 0.00000 -0.02149 0.00000
|
|
101 14F-3 0.00000 0.07409 0.00000 0.00000 0.00000
|
|
102 15G 0 0.00000 0.00000 0.00041 0.00000 0.00944
|
|
103 15G+1 -0.00638 0.00000 0.00000 -0.00484 0.00000
|
|
104 15G-1 0.00000 -0.00607 0.00000 0.00000 0.00000
|
|
105 15G+2 0.00000 0.00000 -0.00278 0.00000 0.01700
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 15G+3 -0.00947 0.00000 0.00000 0.01290 0.00000
|
|
108 15G-3 0.00000 -0.01620 0.00000 0.00000 0.00000
|
|
109 15G+4 0.00000 0.00000 0.00790 0.00000 -0.01882
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 3 H 1S 0.00000 0.02004 -0.01636 0.00000 0.00379
|
|
112 2S 0.00000 0.10358 -0.00001 0.00000 -0.05935
|
|
113 3S 0.00000 2.52704 -2.85114 0.00000 -6.66274
|
|
114 4S 0.00000 1.19305 -0.91376 0.00000 -1.55760
|
|
115 5PX -0.00679 0.00000 0.00000 -0.01063 0.00000
|
|
116 5PY 0.00000 0.01127 -0.01799 0.00000 -0.02171
|
|
117 5PZ 0.00000 0.00803 -0.00736 0.00000 -0.01174
|
|
118 6PX 0.03624 0.00000 0.00000 0.04136 0.00000
|
|
119 6PY 0.00000 -0.12794 0.13852 0.00000 0.24378
|
|
120 6PZ 0.00000 -0.05989 0.07046 0.00000 0.13085
|
|
121 7PX -0.06310 0.00000 0.00000 -0.05943 0.00000
|
|
122 7PY 0.00000 -0.59766 0.83478 0.00000 1.63431
|
|
123 7PZ 0.00000 -0.18722 0.57575 0.00000 1.39870
|
|
124 8D 0 0.00000 0.00350 0.00190 0.00000 0.00228
|
|
125 8D+1 0.00054 0.00000 0.00000 -0.00145 0.00000
|
|
126 8D-1 0.00000 0.00222 -0.00092 0.00000 -0.00024
|
|
127 8D+2 0.00000 -0.00311 -0.00488 0.00000 -0.00067
|
|
128 8D-2 -0.00053 0.00000 0.00000 0.00339 0.00000
|
|
129 9D 0 0.00000 -0.04511 -0.01084 0.00000 0.00670
|
|
130 9D+1 -0.01405 0.00000 0.00000 -0.00376 0.00000
|
|
131 9D-1 0.00000 0.04782 -0.10007 0.00000 -0.15039
|
|
132 9D+2 0.00000 -0.05293 0.09586 0.00000 0.12437
|
|
133 9D-2 -0.01301 0.00000 0.00000 -0.02682 0.00000
|
|
134 10F 0 0.00000 0.00321 -0.00347 0.00000 -0.00877
|
|
135 10F+1 0.00050 0.00000 0.00000 0.00110 0.00000
|
|
136 10F-1 0.00000 0.00294 0.00593 0.00000 0.00254
|
|
137 10F+2 0.00000 0.00491 -0.00979 0.00000 -0.00844
|
|
138 10F-2 0.00465 0.00000 0.00000 0.00360 0.00000
|
|
139 10F+3 -0.00299 0.00000 0.00000 -0.00113 0.00000
|
|
140 10F-3 0.00000 0.00467 -0.00313 0.00000 -0.00542
|
|
141 4 H 1S 0.00000 -0.02004 -0.01636 0.00000 0.00379
|
|
142 2S 0.00000 -0.10358 -0.00001 0.00000 -0.05935
|
|
143 3S 0.00000 -2.52704 -2.85114 0.00000 -6.66274
|
|
144 4S 0.00000 -1.19305 -0.91376 0.00000 -1.55760
|
|
145 5PX -0.00679 0.00000 0.00000 -0.01063 0.00000
|
|
146 5PY 0.00000 0.01127 0.01799 0.00000 0.02171
|
|
147 5PZ 0.00000 -0.00803 -0.00736 0.00000 -0.01174
|
|
148 6PX 0.03624 0.00000 0.00000 0.04136 0.00000
|
|
149 6PY 0.00000 -0.12794 -0.13852 0.00000 -0.24378
|
|
150 6PZ 0.00000 0.05989 0.07046 0.00000 0.13085
|
|
151 7PX -0.06310 0.00000 0.00000 -0.05943 0.00000
|
|
152 7PY 0.00000 -0.59766 -0.83478 0.00000 -1.63431
|
|
153 7PZ 0.00000 0.18722 0.57575 0.00000 1.39870
|
|
154 8D 0 0.00000 -0.00350 0.00190 0.00000 0.00228
|
|
155 8D+1 0.00054 0.00000 0.00000 -0.00145 0.00000
|
|
156 8D-1 0.00000 0.00222 0.00092 0.00000 0.00024
|
|
157 8D+2 0.00000 0.00311 -0.00488 0.00000 -0.00067
|
|
158 8D-2 0.00053 0.00000 0.00000 -0.00339 0.00000
|
|
159 9D 0 0.00000 0.04511 -0.01084 0.00000 0.00670
|
|
160 9D+1 -0.01405 0.00000 0.00000 -0.00376 0.00000
|
|
161 9D-1 0.00000 0.04782 0.10007 0.00000 0.15039
|
|
162 9D+2 0.00000 0.05293 0.09586 0.00000 0.12437
|
|
163 9D-2 0.01301 0.00000 0.00000 0.02682 0.00000
|
|
164 10F 0 0.00000 -0.00321 -0.00347 0.00000 -0.00877
|
|
165 10F+1 0.00050 0.00000 0.00000 0.00110 0.00000
|
|
166 10F-1 0.00000 0.00294 -0.00593 0.00000 -0.00254
|
|
167 10F+2 0.00000 -0.00491 -0.00979 0.00000 -0.00844
|
|
168 10F-2 -0.00465 0.00000 0.00000 -0.00360 0.00000
|
|
169 10F+3 -0.00299 0.00000 0.00000 -0.00113 0.00000
|
|
170 10F-3 0.00000 0.00467 0.00313 0.00000 0.00542
|
|
171 5 H 1S 0.00000 0.02004 -0.01636 0.00000 -0.00379
|
|
172 2S 0.00000 0.10358 -0.00001 0.00000 0.05935
|
|
173 3S 0.00000 2.52704 -2.85114 0.00000 6.66274
|
|
174 4S 0.00000 1.19305 -0.91376 0.00000 1.55760
|
|
175 5PX -0.00679 0.00000 0.00000 0.01063 0.00000
|
|
176 5PY 0.00000 0.01127 -0.01799 0.00000 0.02171
|
|
177 5PZ 0.00000 -0.00803 0.00736 0.00000 -0.01174
|
|
178 6PX 0.03624 0.00000 0.00000 -0.04136 0.00000
|
|
179 6PY 0.00000 -0.12794 0.13852 0.00000 -0.24378
|
|
180 6PZ 0.00000 0.05989 -0.07046 0.00000 0.13085
|
|
181 7PX -0.06310 0.00000 0.00000 0.05943 0.00000
|
|
182 7PY 0.00000 -0.59766 0.83478 0.00000 -1.63431
|
|
183 7PZ 0.00000 0.18722 -0.57575 0.00000 1.39870
|
|
184 8D 0 0.00000 0.00350 0.00190 0.00000 -0.00228
|
|
185 8D+1 -0.00054 0.00000 0.00000 -0.00145 0.00000
|
|
186 8D-1 0.00000 -0.00222 0.00092 0.00000 -0.00024
|
|
187 8D+2 0.00000 -0.00311 -0.00488 0.00000 0.00067
|
|
188 8D-2 -0.00053 0.00000 0.00000 -0.00339 0.00000
|
|
189 9D 0 0.00000 -0.04511 -0.01084 0.00000 -0.00670
|
|
190 9D+1 0.01405 0.00000 0.00000 -0.00376 0.00000
|
|
191 9D-1 0.00000 -0.04782 0.10007 0.00000 -0.15039
|
|
192 9D+2 0.00000 -0.05293 0.09586 0.00000 -0.12437
|
|
193 9D-2 -0.01301 0.00000 0.00000 0.02682 0.00000
|
|
194 10F 0 0.00000 -0.00321 0.00347 0.00000 -0.00877
|
|
195 10F+1 0.00050 0.00000 0.00000 -0.00110 0.00000
|
|
196 10F-1 0.00000 0.00294 0.00593 0.00000 -0.00254
|
|
197 10F+2 0.00000 -0.00491 0.00979 0.00000 -0.00844
|
|
198 10F-2 -0.00465 0.00000 0.00000 0.00360 0.00000
|
|
199 10F+3 -0.00299 0.00000 0.00000 0.00113 0.00000
|
|
200 10F-3 0.00000 0.00467 -0.00313 0.00000 0.00542
|
|
201 6 H 1S 0.00000 -0.02004 -0.01636 0.00000 -0.00379
|
|
202 2S 0.00000 -0.10358 -0.00001 0.00000 0.05935
|
|
203 3S 0.00000 -2.52704 -2.85114 0.00000 6.66274
|
|
204 4S 0.00000 -1.19305 -0.91376 0.00000 1.55760
|
|
205 5PX -0.00679 0.00000 0.00000 0.01063 0.00000
|
|
206 5PY 0.00000 0.01127 0.01799 0.00000 -0.02171
|
|
207 5PZ 0.00000 0.00803 0.00736 0.00000 -0.01174
|
|
208 6PX 0.03624 0.00000 0.00000 -0.04136 0.00000
|
|
209 6PY 0.00000 -0.12794 -0.13852 0.00000 0.24378
|
|
210 6PZ 0.00000 -0.05989 -0.07046 0.00000 0.13085
|
|
211 7PX -0.06310 0.00000 0.00000 0.05943 0.00000
|
|
212 7PY 0.00000 -0.59766 -0.83478 0.00000 1.63431
|
|
213 7PZ 0.00000 -0.18722 -0.57575 0.00000 1.39870
|
|
214 8D 0 0.00000 -0.00350 0.00190 0.00000 -0.00228
|
|
215 8D+1 -0.00054 0.00000 0.00000 -0.00145 0.00000
|
|
216 8D-1 0.00000 -0.00222 -0.00092 0.00000 0.00024
|
|
217 8D+2 0.00000 0.00311 -0.00488 0.00000 0.00067
|
|
218 8D-2 0.00053 0.00000 0.00000 0.00339 0.00000
|
|
219 9D 0 0.00000 0.04511 -0.01084 0.00000 -0.00670
|
|
220 9D+1 0.01405 0.00000 0.00000 -0.00376 0.00000
|
|
221 9D-1 0.00000 -0.04782 -0.10007 0.00000 0.15039
|
|
222 9D+2 0.00000 0.05293 0.09586 0.00000 -0.12437
|
|
223 9D-2 0.01301 0.00000 0.00000 -0.02682 0.00000
|
|
224 10F 0 0.00000 0.00321 0.00347 0.00000 -0.00877
|
|
225 10F+1 0.00050 0.00000 0.00000 -0.00110 0.00000
|
|
226 10F-1 0.00000 0.00294 -0.00593 0.00000 0.00254
|
|
227 10F+2 0.00000 0.00491 0.00979 0.00000 -0.00844
|
|
228 10F-2 0.00465 0.00000 0.00000 -0.00360 0.00000
|
|
229 10F+3 -0.00299 0.00000 0.00000 0.00113 0.00000
|
|
230 10F-3 0.00000 0.00467 0.00313 0.00000 -0.00542
|
|
21 22 23 24 25
|
|
(B2U)--V (AG)--V (B1G)--V (B1U)--V (B3G)--V
|
|
Eigenvalues -- 0.47865 0.49598 0.51376 0.52338 0.55818
|
|
1 1 C 1S 0.00000 0.04304 0.00000 -0.05531 0.00000
|
|
2 2S 0.00000 -0.07433 0.00000 0.10353 0.00000
|
|
3 3S 0.00000 -0.36810 0.00000 0.24703 0.00000
|
|
4 4S 0.00000 2.41478 0.00000 -1.12242 0.00000
|
|
5 5S 0.00000 5.73877 0.00000 -0.33820 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY -0.07618 0.00000 0.00000 0.00000 -0.08901
|
|
8 6PZ 0.00000 -0.05197 0.00000 0.00556 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY -0.13953 0.00000 0.00000 0.00000 -0.06064
|
|
11 7PZ 0.00000 -0.09525 0.00000 -0.02445 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 1.55079 0.00000 0.00000 0.00000 1.99916
|
|
14 8PZ 0.00000 1.52511 0.00000 1.05412 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 2.69847 0.00000 0.00000 0.00000 9.57644
|
|
17 9PZ 0.00000 1.56353 0.00000 -1.33957 0.00000
|
|
18 10D 0 0.00000 -0.00071 0.00000 0.00477 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00956 0.00000 0.00000 0.00000 -0.00733
|
|
21 10D+2 0.00000 -0.00080 0.00000 0.01250 0.00000
|
|
22 10D-2 0.00000 0.00000 0.02725 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.02618 0.00000 -0.11855 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.10606 0.00000 0.00000 0.00000 0.18555
|
|
26 11D+2 0.00000 -0.17083 0.00000 -0.00840 0.00000
|
|
27 11D-2 0.00000 0.00000 -0.03959 0.00000 0.00000
|
|
28 12D 0 0.00000 -0.04575 0.00000 -0.48124 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 1.00788 0.00000 0.00000 0.00000 -0.20384
|
|
31 12D+2 0.00000 -0.98306 0.00000 0.11259 0.00000
|
|
32 12D-2 0.00000 0.00000 0.42692 0.00000 0.00000
|
|
33 13F 0 0.00000 -0.00546 0.00000 0.00836 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 -0.00141 0.00000 0.00000 0.00000 -0.00250
|
|
36 13F+2 0.00000 -0.00463 0.00000 0.00364 0.00000
|
|
37 13F-2 0.00000 0.00000 -0.00220 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00516 0.00000 0.00000 0.00000 -0.00086
|
|
40 14F 0 0.00000 -0.05014 0.00000 0.00714 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 -0.03927 0.00000 0.00000 0.00000 0.04698
|
|
43 14F+2 0.00000 -0.13228 0.00000 -0.09293 0.00000
|
|
44 14F-2 0.00000 0.00000 0.02231 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.09848 0.00000 0.00000 0.00000 -0.12153
|
|
47 15G 0 0.00000 -0.00516 0.00000 -0.01395 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 -0.00661 0.00000 0.00000 0.00000 -0.00733
|
|
50 15G+2 0.00000 -0.00987 0.00000 -0.00339 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00702 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 -0.00834 0.00000 0.00000 0.00000 -0.00148
|
|
54 15G+4 0.00000 0.00855 0.00000 0.00464 0.00000
|
|
55 15G-4 0.00000 0.00000 -0.00668 0.00000 0.00000
|
|
56 2 C 1S 0.00000 0.04304 0.00000 0.05531 0.00000
|
|
57 2S 0.00000 -0.07433 0.00000 -0.10353 0.00000
|
|
58 3S 0.00000 -0.36810 0.00000 -0.24703 0.00000
|
|
59 4S 0.00000 2.41478 0.00000 1.12242 0.00000
|
|
60 5S 0.00000 5.73877 0.00000 0.33820 0.00000
|
|
61 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 6PY -0.07618 0.00000 0.00000 0.00000 0.08901
|
|
63 6PZ 0.00000 0.05197 0.00000 0.00556 0.00000
|
|
64 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 7PY -0.13953 0.00000 0.00000 0.00000 0.06064
|
|
66 7PZ 0.00000 0.09525 0.00000 -0.02445 0.00000
|
|
67 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 8PY 1.55079 0.00000 0.00000 0.00000 -1.99916
|
|
69 8PZ 0.00000 -1.52511 0.00000 1.05412 0.00000
|
|
70 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 9PY 2.69847 0.00000 0.00000 0.00000 -9.57644
|
|
72 9PZ 0.00000 -1.56353 0.00000 -1.33957 0.00000
|
|
73 10D 0 0.00000 -0.00071 0.00000 -0.00477 0.00000
|
|
74 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 10D-1 -0.00956 0.00000 0.00000 0.00000 -0.00733
|
|
76 10D+2 0.00000 -0.00080 0.00000 -0.01250 0.00000
|
|
77 10D-2 0.00000 0.00000 0.02725 0.00000 0.00000
|
|
78 11D 0 0.00000 -0.02618 0.00000 0.11855 0.00000
|
|
79 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 11D-1 -0.10606 0.00000 0.00000 0.00000 0.18555
|
|
81 11D+2 0.00000 -0.17083 0.00000 0.00840 0.00000
|
|
82 11D-2 0.00000 0.00000 -0.03959 0.00000 0.00000
|
|
83 12D 0 0.00000 -0.04575 0.00000 0.48124 0.00000
|
|
84 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 12D-1 -1.00788 0.00000 0.00000 0.00000 -0.20384
|
|
86 12D+2 0.00000 -0.98306 0.00000 -0.11259 0.00000
|
|
87 12D-2 0.00000 0.00000 0.42692 0.00000 0.00000
|
|
88 13F 0 0.00000 0.00546 0.00000 0.00836 0.00000
|
|
89 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 13F-1 -0.00141 0.00000 0.00000 0.00000 0.00250
|
|
91 13F+2 0.00000 0.00463 0.00000 0.00364 0.00000
|
|
92 13F-2 0.00000 0.00000 0.00220 0.00000 0.00000
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 13F-3 0.00516 0.00000 0.00000 0.00000 0.00086
|
|
95 14F 0 0.00000 0.05014 0.00000 0.00714 0.00000
|
|
96 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 14F-1 -0.03927 0.00000 0.00000 0.00000 -0.04698
|
|
98 14F+2 0.00000 0.13228 0.00000 -0.09293 0.00000
|
|
99 14F-2 0.00000 0.00000 -0.02231 0.00000 0.00000
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 14F-3 -0.09848 0.00000 0.00000 0.00000 0.12153
|
|
102 15G 0 0.00000 -0.00516 0.00000 0.01395 0.00000
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 15G-1 0.00661 0.00000 0.00000 0.00000 -0.00733
|
|
105 15G+2 0.00000 -0.00987 0.00000 0.00339 0.00000
|
|
106 15G-2 0.00000 0.00000 0.00702 0.00000 0.00000
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00834 0.00000 0.00000 0.00000 -0.00148
|
|
109 15G+4 0.00000 0.00855 0.00000 -0.00464 0.00000
|
|
110 15G-4 0.00000 0.00000 -0.00668 0.00000 0.00000
|
|
111 3 H 1S 0.02738 0.02598 0.00000 -0.02998 -0.00290
|
|
112 2S 0.02888 0.02464 0.00000 -0.12026 0.06984
|
|
113 3S -1.87381 -2.72122 0.00000 -0.44842 -2.76675
|
|
114 4S -2.51674 -1.82188 0.00000 1.42463 -4.71538
|
|
115 5PX 0.00000 0.00000 0.02151 0.00000 0.00000
|
|
116 5PY 0.00472 0.00314 0.00000 -0.01387 -0.00844
|
|
117 5PZ 0.00537 -0.00442 0.00000 -0.00647 -0.00320
|
|
118 6PX 0.00000 0.00000 -0.07148 0.00000 0.00000
|
|
119 6PY 0.01134 0.06869 0.00000 0.08390 0.10476
|
|
120 6PZ 0.01772 0.05093 0.00000 0.03665 0.05556
|
|
121 7PX 0.00000 0.00000 0.22373 0.00000 0.00000
|
|
122 7PY 0.80097 1.31484 0.00000 -0.41755 0.73502
|
|
123 7PZ 0.66742 0.67832 0.00000 -0.20355 0.88481
|
|
124 8D 0 -0.00099 0.00204 0.00000 -0.00155 0.00366
|
|
125 8D+1 0.00000 0.00000 -0.00125 0.00000 0.00000
|
|
126 8D-1 0.00403 0.00288 0.00000 -0.00591 0.00535
|
|
127 8D+2 -0.00233 -0.00626 0.00000 0.00491 -0.00011
|
|
128 8D-2 0.00000 0.00000 -0.00256 0.00000 0.00000
|
|
129 9D 0 -0.01799 0.00643 0.00000 0.01219 -0.03329
|
|
130 9D+1 0.00000 0.00000 0.00214 0.00000 0.00000
|
|
131 9D-1 -0.07287 -0.09095 0.00000 0.02827 -0.12137
|
|
132 9D+2 0.03279 0.10544 0.00000 -0.02415 0.07014
|
|
133 9D-2 0.00000 0.00000 0.01456 0.00000 0.00000
|
|
134 10F 0 0.00021 -0.00212 0.00000 -0.00127 -0.00284
|
|
135 10F+1 0.00000 0.00000 0.00160 0.00000 0.00000
|
|
136 10F-1 0.00499 0.00018 0.00000 0.00007 0.00457
|
|
137 10F+2 -0.00294 -0.00519 0.00000 0.00249 -0.00903
|
|
138 10F-2 0.00000 0.00000 0.00378 0.00000 0.00000
|
|
139 10F+3 0.00000 0.00000 -0.00255 0.00000 0.00000
|
|
140 10F-3 -0.00183 -0.00475 0.00000 0.00229 -0.00823
|
|
141 4 H 1S -0.02738 0.02598 0.00000 -0.02998 0.00290
|
|
142 2S -0.02888 0.02464 0.00000 -0.12026 -0.06984
|
|
143 3S 1.87381 -2.72122 0.00000 -0.44842 2.76675
|
|
144 4S 2.51674 -1.82188 0.00000 1.42463 4.71538
|
|
145 5PX 0.00000 0.00000 -0.02151 0.00000 0.00000
|
|
146 5PY 0.00472 -0.00314 0.00000 0.01387 -0.00844
|
|
147 5PZ -0.00537 -0.00442 0.00000 -0.00647 0.00320
|
|
148 6PX 0.00000 0.00000 0.07148 0.00000 0.00000
|
|
149 6PY 0.01134 -0.06869 0.00000 -0.08390 0.10476
|
|
150 6PZ -0.01772 0.05093 0.00000 0.03665 -0.05556
|
|
151 7PX 0.00000 0.00000 -0.22373 0.00000 0.00000
|
|
152 7PY 0.80097 -1.31484 0.00000 0.41755 0.73502
|
|
153 7PZ -0.66742 0.67832 0.00000 -0.20355 -0.88481
|
|
154 8D 0 0.00099 0.00204 0.00000 -0.00155 -0.00366
|
|
155 8D+1 0.00000 0.00000 0.00125 0.00000 0.00000
|
|
156 8D-1 0.00403 -0.00288 0.00000 0.00591 0.00535
|
|
157 8D+2 0.00233 -0.00626 0.00000 0.00491 0.00011
|
|
158 8D-2 0.00000 0.00000 -0.00256 0.00000 0.00000
|
|
159 9D 0 0.01799 0.00643 0.00000 0.01219 0.03329
|
|
160 9D+1 0.00000 0.00000 -0.00214 0.00000 0.00000
|
|
161 9D-1 -0.07287 0.09095 0.00000 -0.02827 -0.12137
|
|
162 9D+2 -0.03279 0.10544 0.00000 -0.02415 -0.07014
|
|
163 9D-2 0.00000 0.00000 0.01456 0.00000 0.00000
|
|
164 10F 0 -0.00021 -0.00212 0.00000 -0.00127 0.00284
|
|
165 10F+1 0.00000 0.00000 -0.00160 0.00000 0.00000
|
|
166 10F-1 0.00499 -0.00018 0.00000 -0.00007 0.00457
|
|
167 10F+2 0.00294 -0.00519 0.00000 0.00249 0.00903
|
|
168 10F-2 0.00000 0.00000 0.00378 0.00000 0.00000
|
|
169 10F+3 0.00000 0.00000 0.00255 0.00000 0.00000
|
|
170 10F-3 -0.00183 0.00475 0.00000 -0.00229 -0.00823
|
|
171 5 H 1S 0.02738 0.02598 0.00000 0.02998 0.00290
|
|
172 2S 0.02888 0.02464 0.00000 0.12026 -0.06984
|
|
173 3S -1.87381 -2.72122 0.00000 0.44842 2.76675
|
|
174 4S -2.51674 -1.82188 0.00000 -1.42463 4.71538
|
|
175 5PX 0.00000 0.00000 0.02151 0.00000 0.00000
|
|
176 5PY 0.00472 0.00314 0.00000 0.01387 0.00844
|
|
177 5PZ -0.00537 0.00442 0.00000 -0.00647 -0.00320
|
|
178 6PX 0.00000 0.00000 -0.07148 0.00000 0.00000
|
|
179 6PY 0.01134 0.06869 0.00000 -0.08390 -0.10476
|
|
180 6PZ -0.01772 -0.05093 0.00000 0.03665 0.05556
|
|
181 7PX 0.00000 0.00000 0.22373 0.00000 0.00000
|
|
182 7PY 0.80097 1.31484 0.00000 0.41755 -0.73502
|
|
183 7PZ -0.66742 -0.67832 0.00000 -0.20355 0.88481
|
|
184 8D 0 -0.00099 0.00204 0.00000 0.00155 -0.00366
|
|
185 8D+1 0.00000 0.00000 0.00125 0.00000 0.00000
|
|
186 8D-1 -0.00403 -0.00288 0.00000 -0.00591 0.00535
|
|
187 8D+2 -0.00233 -0.00626 0.00000 -0.00491 0.00011
|
|
188 8D-2 0.00000 0.00000 -0.00256 0.00000 0.00000
|
|
189 9D 0 -0.01799 0.00643 0.00000 -0.01219 0.03329
|
|
190 9D+1 0.00000 0.00000 -0.00214 0.00000 0.00000
|
|
191 9D-1 0.07287 0.09095 0.00000 0.02827 -0.12137
|
|
192 9D+2 0.03279 0.10544 0.00000 0.02415 -0.07014
|
|
193 9D-2 0.00000 0.00000 0.01456 0.00000 0.00000
|
|
194 10F 0 -0.00021 0.00212 0.00000 -0.00127 -0.00284
|
|
195 10F+1 0.00000 0.00000 0.00160 0.00000 0.00000
|
|
196 10F-1 0.00499 0.00018 0.00000 -0.00007 -0.00457
|
|
197 10F+2 0.00294 0.00519 0.00000 0.00249 -0.00903
|
|
198 10F-2 0.00000 0.00000 -0.00378 0.00000 0.00000
|
|
199 10F+3 0.00000 0.00000 -0.00255 0.00000 0.00000
|
|
200 10F-3 -0.00183 -0.00475 0.00000 -0.00229 0.00823
|
|
201 6 H 1S -0.02738 0.02598 0.00000 0.02998 -0.00290
|
|
202 2S -0.02888 0.02464 0.00000 0.12026 0.06984
|
|
203 3S 1.87381 -2.72122 0.00000 0.44842 -2.76675
|
|
204 4S 2.51674 -1.82188 0.00000 -1.42463 -4.71538
|
|
205 5PX 0.00000 0.00000 -0.02151 0.00000 0.00000
|
|
206 5PY 0.00472 -0.00314 0.00000 -0.01387 0.00844
|
|
207 5PZ 0.00537 0.00442 0.00000 -0.00647 0.00320
|
|
208 6PX 0.00000 0.00000 0.07148 0.00000 0.00000
|
|
209 6PY 0.01134 -0.06869 0.00000 0.08390 -0.10476
|
|
210 6PZ 0.01772 -0.05093 0.00000 0.03665 -0.05556
|
|
211 7PX 0.00000 0.00000 -0.22373 0.00000 0.00000
|
|
212 7PY 0.80097 -1.31484 0.00000 -0.41755 -0.73502
|
|
213 7PZ 0.66742 -0.67832 0.00000 -0.20355 -0.88481
|
|
214 8D 0 0.00099 0.00204 0.00000 0.00155 0.00366
|
|
215 8D+1 0.00000 0.00000 -0.00125 0.00000 0.00000
|
|
216 8D-1 -0.00403 0.00288 0.00000 0.00591 0.00535
|
|
217 8D+2 0.00233 -0.00626 0.00000 -0.00491 -0.00011
|
|
218 8D-2 0.00000 0.00000 -0.00256 0.00000 0.00000
|
|
219 9D 0 0.01799 0.00643 0.00000 -0.01219 -0.03329
|
|
220 9D+1 0.00000 0.00000 0.00214 0.00000 0.00000
|
|
221 9D-1 0.07287 -0.09095 0.00000 -0.02827 -0.12137
|
|
222 9D+2 -0.03279 0.10544 0.00000 0.02415 0.07014
|
|
223 9D-2 0.00000 0.00000 0.01456 0.00000 0.00000
|
|
224 10F 0 0.00021 0.00212 0.00000 -0.00127 0.00284
|
|
225 10F+1 0.00000 0.00000 -0.00160 0.00000 0.00000
|
|
226 10F-1 0.00499 -0.00018 0.00000 0.00007 -0.00457
|
|
227 10F+2 -0.00294 0.00519 0.00000 0.00249 0.00903
|
|
228 10F-2 0.00000 0.00000 -0.00378 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 0.00255 0.00000 0.00000
|
|
230 10F-3 -0.00183 0.00475 0.00000 0.00229 0.00823
|
|
26 27 28 29 30
|
|
(B1U)--V (AU)--V (B3U)--V (B3G)--V (AG)--V
|
|
Eigenvalues -- 0.65223 0.66105 0.70357 0.72575 0.77319
|
|
1 1 C 1S 0.02639 0.00000 0.00000 0.00000 -0.01098
|
|
2 2S -0.05650 0.00000 0.00000 0.00000 0.00561
|
|
3 3S -0.57457 0.00000 0.00000 0.00000 -0.26884
|
|
4 4S 3.31365 0.00000 0.00000 0.00000 0.99882
|
|
5 5S 14.22252 0.00000 0.00000 0.00000 1.77127
|
|
6 6PX 0.00000 0.00000 0.00953 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.05812 0.00000
|
|
8 6PZ 0.07633 0.00000 0.00000 0.00000 0.04164
|
|
9 7PX 0.00000 0.00000 -0.01133 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.12967 0.00000
|
|
11 7PZ 0.21738 0.00000 0.00000 0.00000 0.01179
|
|
12 8PX 0.00000 0.00000 0.08181 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 1.34075 0.00000
|
|
14 8PZ -4.45401 0.00000 0.00000 0.00000 0.70248
|
|
15 9PX 0.00000 0.00000 -0.33626 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 4.10822 0.00000
|
|
17 9PZ -7.31243 0.00000 0.00000 0.00000 1.53168
|
|
18 10D 0 -0.01476 0.00000 0.00000 0.00000 -0.00607
|
|
19 10D+1 0.00000 0.00000 0.03293 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.00470 0.00000
|
|
21 10D+2 0.00698 0.00000 0.00000 0.00000 -0.00217
|
|
22 10D-2 0.00000 0.02763 0.00000 0.00000 0.00000
|
|
23 11D 0 0.39276 0.00000 0.00000 0.00000 0.02285
|
|
24 11D+1 0.00000 0.00000 -0.06911 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.03678 0.00000
|
|
26 11D+2 -0.03038 0.00000 0.00000 0.00000 -0.07477
|
|
27 11D-2 0.00000 -0.10596 0.00000 0.00000 0.00000
|
|
28 12D 0 2.06458 0.00000 0.00000 0.00000 -0.23469
|
|
29 12D+1 0.00000 0.00000 0.43026 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 1.60497 0.00000
|
|
31 12D+2 0.21048 0.00000 0.00000 0.00000 -0.71796
|
|
32 12D-2 0.00000 -0.02346 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.01539 0.00000 0.00000 0.00000 -0.00649
|
|
34 13F+1 0.00000 0.00000 0.00089 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 -0.00607 0.00000
|
|
36 13F+2 -0.00881 0.00000 0.00000 0.00000 0.00762
|
|
37 13F-2 0.00000 0.00757 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 -0.00292 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00347 0.00000
|
|
40 14F 0 -0.26323 0.00000 0.00000 0.00000 -0.02767
|
|
41 14F+1 0.00000 0.00000 -0.01109 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.34337 0.00000
|
|
43 14F+2 0.06100 0.00000 0.00000 0.00000 -0.18876
|
|
44 14F-2 0.00000 -0.17314 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.02762 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 -0.03434 0.00000
|
|
47 15G 0 0.02964 0.00000 0.00000 0.00000 -0.02312
|
|
48 15G+1 0.00000 0.00000 0.00960 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00210 0.00000
|
|
50 15G+2 0.00547 0.00000 0.00000 0.00000 -0.02492
|
|
51 15G-2 0.00000 -0.00170 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00051 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 -0.01402 0.00000
|
|
54 15G+4 0.00261 0.00000 0.00000 0.00000 0.01546
|
|
55 15G-4 0.00000 0.01465 0.00000 0.00000 0.00000
|
|
56 2 C 1S -0.02639 0.00000 0.00000 0.00000 -0.01098
|
|
57 2S 0.05650 0.00000 0.00000 0.00000 0.00561
|
|
58 3S 0.57457 0.00000 0.00000 0.00000 -0.26884
|
|
59 4S -3.31365 0.00000 0.00000 0.00000 0.99882
|
|
60 5S -14.22252 0.00000 0.00000 0.00000 1.77127
|
|
61 6PX 0.00000 0.00000 0.00953 0.00000 0.00000
|
|
62 6PY 0.00000 0.00000 0.00000 -0.05812 0.00000
|
|
63 6PZ 0.07633 0.00000 0.00000 0.00000 -0.04164
|
|
64 7PX 0.00000 0.00000 -0.01133 0.00000 0.00000
|
|
65 7PY 0.00000 0.00000 0.00000 -0.12967 0.00000
|
|
66 7PZ 0.21738 0.00000 0.00000 0.00000 -0.01179
|
|
67 8PX 0.00000 0.00000 0.08181 0.00000 0.00000
|
|
68 8PY 0.00000 0.00000 0.00000 -1.34075 0.00000
|
|
69 8PZ -4.45401 0.00000 0.00000 0.00000 -0.70248
|
|
70 9PX 0.00000 0.00000 -0.33626 0.00000 0.00000
|
|
71 9PY 0.00000 0.00000 0.00000 -4.10822 0.00000
|
|
72 9PZ -7.31243 0.00000 0.00000 0.00000 -1.53168
|
|
73 10D 0 0.01476 0.00000 0.00000 0.00000 -0.00607
|
|
74 10D+1 0.00000 0.00000 -0.03293 0.00000 0.00000
|
|
75 10D-1 0.00000 0.00000 0.00000 -0.00470 0.00000
|
|
76 10D+2 -0.00698 0.00000 0.00000 0.00000 -0.00217
|
|
77 10D-2 0.00000 -0.02763 0.00000 0.00000 0.00000
|
|
78 11D 0 -0.39276 0.00000 0.00000 0.00000 0.02285
|
|
79 11D+1 0.00000 0.00000 0.06911 0.00000 0.00000
|
|
80 11D-1 0.00000 0.00000 0.00000 0.03678 0.00000
|
|
81 11D+2 0.03038 0.00000 0.00000 0.00000 -0.07477
|
|
82 11D-2 0.00000 0.10596 0.00000 0.00000 0.00000
|
|
83 12D 0 -2.06458 0.00000 0.00000 0.00000 -0.23469
|
|
84 12D+1 0.00000 0.00000 -0.43026 0.00000 0.00000
|
|
85 12D-1 0.00000 0.00000 0.00000 1.60497 0.00000
|
|
86 12D+2 -0.21048 0.00000 0.00000 0.00000 -0.71796
|
|
87 12D-2 0.00000 0.02346 0.00000 0.00000 0.00000
|
|
88 13F 0 -0.01539 0.00000 0.00000 0.00000 0.00649
|
|
89 13F+1 0.00000 0.00000 0.00089 0.00000 0.00000
|
|
90 13F-1 0.00000 0.00000 0.00000 0.00607 0.00000
|
|
91 13F+2 -0.00881 0.00000 0.00000 0.00000 -0.00762
|
|
92 13F-2 0.00000 0.00757 0.00000 0.00000 0.00000
|
|
93 13F+3 0.00000 0.00000 -0.00292 0.00000 0.00000
|
|
94 13F-3 0.00000 0.00000 0.00000 -0.00347 0.00000
|
|
95 14F 0 -0.26323 0.00000 0.00000 0.00000 0.02767
|
|
96 14F+1 0.00000 0.00000 -0.01109 0.00000 0.00000
|
|
97 14F-1 0.00000 0.00000 0.00000 -0.34337 0.00000
|
|
98 14F+2 0.06100 0.00000 0.00000 0.00000 0.18876
|
|
99 14F-2 0.00000 -0.17314 0.00000 0.00000 0.00000
|
|
100 14F+3 0.00000 0.00000 0.02762 0.00000 0.00000
|
|
101 14F-3 0.00000 0.00000 0.00000 0.03434 0.00000
|
|
102 15G 0 -0.02964 0.00000 0.00000 0.00000 -0.02312
|
|
103 15G+1 0.00000 0.00000 -0.00960 0.00000 0.00000
|
|
104 15G-1 0.00000 0.00000 0.00000 0.00210 0.00000
|
|
105 15G+2 -0.00547 0.00000 0.00000 0.00000 -0.02492
|
|
106 15G-2 0.00000 0.00170 0.00000 0.00000 0.00000
|
|
107 15G+3 0.00000 0.00000 -0.00051 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00000 0.00000 -0.01402 0.00000
|
|
109 15G+4 -0.00261 0.00000 0.00000 0.00000 0.01546
|
|
110 15G-4 0.00000 -0.01465 0.00000 0.00000 0.00000
|
|
111 3 H 1S -0.01368 0.00000 0.00000 -0.02233 -0.00112
|
|
112 2S 0.00983 0.00000 0.00000 -0.04510 -0.16070
|
|
113 3S 0.14202 0.00000 0.00000 -3.26137 -1.42285
|
|
114 4S 1.50746 0.00000 0.00000 -0.93500 -0.22180
|
|
115 5PX 0.00000 0.02182 0.02306 0.00000 0.00000
|
|
116 5PY -0.01088 0.00000 0.00000 -0.01936 -0.00773
|
|
117 5PZ 0.00376 0.00000 0.00000 -0.01369 -0.02646
|
|
118 6PX 0.00000 -0.05119 -0.07715 0.00000 0.00000
|
|
119 6PY 0.02452 0.00000 0.00000 0.15224 0.11875
|
|
120 6PZ 0.01763 0.00000 0.00000 0.03867 0.15023
|
|
121 7PX 0.00000 0.71600 0.44845 0.00000 0.00000
|
|
122 7PY -0.37710 0.00000 0.00000 0.50257 0.03621
|
|
123 7PZ 0.08609 0.00000 0.00000 -0.37674 -0.49854
|
|
124 8D 0 0.00267 0.00000 0.00000 -0.00450 -0.00030
|
|
125 8D+1 0.00000 -0.00052 -0.00117 0.00000 0.00000
|
|
126 8D-1 -0.00031 0.00000 0.00000 -0.00543 -0.00894
|
|
127 8D+2 0.00194 0.00000 0.00000 0.00354 0.00757
|
|
128 8D-2 0.00000 0.00307 0.00006 0.00000 0.00000
|
|
129 9D 0 -0.04122 0.00000 0.00000 0.09200 0.03251
|
|
130 9D+1 0.00000 -0.03468 -0.00241 0.00000 0.00000
|
|
131 9D-1 -0.03501 0.00000 0.00000 0.03533 0.02808
|
|
132 9D+2 -0.02016 0.00000 0.00000 0.05422 0.00036
|
|
133 9D-2 0.00000 -0.08322 -0.02074 0.00000 0.00000
|
|
134 10F 0 -0.00094 0.00000 0.00000 0.00071 -0.00087
|
|
135 10F+1 0.00000 -0.00171 0.00140 0.00000 0.00000
|
|
136 10F-1 0.00462 0.00000 0.00000 -0.01135 -0.00905
|
|
137 10F+2 -0.00453 0.00000 0.00000 -0.00134 0.00647
|
|
138 10F-2 0.00000 0.01321 0.00524 0.00000 0.00000
|
|
139 10F+3 0.00000 -0.01250 -0.00588 0.00000 0.00000
|
|
140 10F-3 0.00076 0.00000 0.00000 -0.00434 -0.00194
|
|
141 4 H 1S -0.01368 0.00000 0.00000 0.02233 -0.00112
|
|
142 2S 0.00983 0.00000 0.00000 0.04510 -0.16070
|
|
143 3S 0.14202 0.00000 0.00000 3.26137 -1.42285
|
|
144 4S 1.50746 0.00000 0.00000 0.93500 -0.22180
|
|
145 5PX 0.00000 -0.02182 0.02306 0.00000 0.00000
|
|
146 5PY 0.01088 0.00000 0.00000 -0.01936 0.00773
|
|
147 5PZ 0.00376 0.00000 0.00000 0.01369 -0.02646
|
|
148 6PX 0.00000 0.05119 -0.07715 0.00000 0.00000
|
|
149 6PY -0.02452 0.00000 0.00000 0.15224 -0.11875
|
|
150 6PZ 0.01763 0.00000 0.00000 -0.03867 0.15023
|
|
151 7PX 0.00000 -0.71600 0.44845 0.00000 0.00000
|
|
152 7PY 0.37710 0.00000 0.00000 0.50257 -0.03621
|
|
153 7PZ 0.08609 0.00000 0.00000 0.37674 -0.49854
|
|
154 8D 0 0.00267 0.00000 0.00000 0.00450 -0.00030
|
|
155 8D+1 0.00000 0.00052 -0.00117 0.00000 0.00000
|
|
156 8D-1 0.00031 0.00000 0.00000 -0.00543 0.00894
|
|
157 8D+2 0.00194 0.00000 0.00000 -0.00354 0.00757
|
|
158 8D-2 0.00000 0.00307 -0.00006 0.00000 0.00000
|
|
159 9D 0 -0.04122 0.00000 0.00000 -0.09200 0.03251
|
|
160 9D+1 0.00000 0.03468 -0.00241 0.00000 0.00000
|
|
161 9D-1 0.03501 0.00000 0.00000 0.03533 -0.02808
|
|
162 9D+2 -0.02016 0.00000 0.00000 -0.05422 0.00036
|
|
163 9D-2 0.00000 -0.08322 0.02074 0.00000 0.00000
|
|
164 10F 0 -0.00094 0.00000 0.00000 -0.00071 -0.00087
|
|
165 10F+1 0.00000 0.00171 0.00140 0.00000 0.00000
|
|
166 10F-1 -0.00462 0.00000 0.00000 -0.01135 0.00905
|
|
167 10F+2 -0.00453 0.00000 0.00000 0.00134 0.00647
|
|
168 10F-2 0.00000 0.01321 -0.00524 0.00000 0.00000
|
|
169 10F+3 0.00000 0.01250 -0.00588 0.00000 0.00000
|
|
170 10F-3 -0.00076 0.00000 0.00000 -0.00434 0.00194
|
|
171 5 H 1S 0.01368 0.00000 0.00000 0.02233 -0.00112
|
|
172 2S -0.00983 0.00000 0.00000 0.04510 -0.16070
|
|
173 3S -0.14202 0.00000 0.00000 3.26137 -1.42285
|
|
174 4S -1.50746 0.00000 0.00000 0.93500 -0.22180
|
|
175 5PX 0.00000 -0.02182 0.02306 0.00000 0.00000
|
|
176 5PY 0.01088 0.00000 0.00000 0.01936 -0.00773
|
|
177 5PZ 0.00376 0.00000 0.00000 -0.01369 0.02646
|
|
178 6PX 0.00000 0.05119 -0.07715 0.00000 0.00000
|
|
179 6PY -0.02452 0.00000 0.00000 -0.15224 0.11875
|
|
180 6PZ 0.01763 0.00000 0.00000 0.03867 -0.15023
|
|
181 7PX 0.00000 -0.71600 0.44845 0.00000 0.00000
|
|
182 7PY 0.37710 0.00000 0.00000 -0.50257 0.03621
|
|
183 7PZ 0.08609 0.00000 0.00000 -0.37674 0.49854
|
|
184 8D 0 -0.00267 0.00000 0.00000 0.00450 -0.00030
|
|
185 8D+1 0.00000 -0.00052 0.00117 0.00000 0.00000
|
|
186 8D-1 -0.00031 0.00000 0.00000 -0.00543 0.00894
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|
187 8D+2 -0.00194 0.00000 0.00000 -0.00354 0.00757
|
|
188 8D-2 0.00000 -0.00307 0.00006 0.00000 0.00000
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|
189 9D 0 0.04122 0.00000 0.00000 -0.09200 0.03251
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|
190 9D+1 0.00000 -0.03468 0.00241 0.00000 0.00000
|
|
191 9D-1 -0.03501 0.00000 0.00000 0.03533 -0.02808
|
|
192 9D+2 0.02016 0.00000 0.00000 -0.05422 0.00036
|
|
193 9D-2 0.00000 0.08322 -0.02074 0.00000 0.00000
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|
194 10F 0 -0.00094 0.00000 0.00000 0.00071 0.00087
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|
195 10F+1 0.00000 0.00171 0.00140 0.00000 0.00000
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|
196 10F-1 -0.00462 0.00000 0.00000 0.01135 -0.00905
|
|
197 10F+2 -0.00453 0.00000 0.00000 -0.00134 -0.00647
|
|
198 10F-2 0.00000 0.01321 -0.00524 0.00000 0.00000
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|
199 10F+3 0.00000 0.01250 -0.00588 0.00000 0.00000
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|
200 10F-3 -0.00076 0.00000 0.00000 0.00434 -0.00194
|
|
201 6 H 1S 0.01368 0.00000 0.00000 -0.02233 -0.00112
|
|
202 2S -0.00983 0.00000 0.00000 -0.04510 -0.16070
|
|
203 3S -0.14202 0.00000 0.00000 -3.26137 -1.42285
|
|
204 4S -1.50746 0.00000 0.00000 -0.93500 -0.22180
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|
205 5PX 0.00000 0.02182 0.02306 0.00000 0.00000
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|
206 5PY -0.01088 0.00000 0.00000 0.01936 0.00773
|
|
207 5PZ 0.00376 0.00000 0.00000 0.01369 0.02646
|
|
208 6PX 0.00000 -0.05119 -0.07715 0.00000 0.00000
|
|
209 6PY 0.02452 0.00000 0.00000 -0.15224 -0.11875
|
|
210 6PZ 0.01763 0.00000 0.00000 -0.03867 -0.15023
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211 7PX 0.00000 0.71600 0.44845 0.00000 0.00000
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212 7PY -0.37710 0.00000 0.00000 -0.50257 -0.03621
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213 7PZ 0.08609 0.00000 0.00000 0.37674 0.49854
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214 8D 0 -0.00267 0.00000 0.00000 -0.00450 -0.00030
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215 8D+1 0.00000 0.00052 0.00117 0.00000 0.00000
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|
216 8D-1 0.00031 0.00000 0.00000 -0.00543 -0.00894
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|
217 8D+2 -0.00194 0.00000 0.00000 0.00354 0.00757
|
|
218 8D-2 0.00000 -0.00307 -0.00006 0.00000 0.00000
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|
219 9D 0 0.04122 0.00000 0.00000 0.09200 0.03251
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|
220 9D+1 0.00000 0.03468 0.00241 0.00000 0.00000
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|
221 9D-1 0.03501 0.00000 0.00000 0.03533 0.02808
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222 9D+2 0.02016 0.00000 0.00000 0.05422 0.00036
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|
223 9D-2 0.00000 0.08322 0.02074 0.00000 0.00000
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|
224 10F 0 -0.00094 0.00000 0.00000 -0.00071 0.00087
|
|
225 10F+1 0.00000 -0.00171 0.00140 0.00000 0.00000
|
|
226 10F-1 0.00462 0.00000 0.00000 0.01135 0.00905
|
|
227 10F+2 -0.00453 0.00000 0.00000 0.00134 -0.00647
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|
228 10F-2 0.00000 0.01321 0.00524 0.00000 0.00000
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|
229 10F+3 0.00000 -0.01250 -0.00588 0.00000 0.00000
|
|
230 10F-3 0.00076 0.00000 0.00000 0.00434 0.00194
|
|
31 32 33 34 35
|
|
(B2U)--V (B3G)--V (AG)--V (B3U)--V (B2G)--V
|
|
Eigenvalues -- 0.79998 0.85196 0.85610 0.90187 0.92033
|
|
1 1 C 1S 0.00000 0.00000 0.00565 0.00000 0.00000
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|
2 2S 0.00000 0.00000 0.02005 0.00000 0.00000
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3 3S 0.00000 0.00000 0.17032 0.00000 0.00000
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|
4 4S 0.00000 0.00000 2.77618 0.00000 0.00000
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5 5S 0.00000 0.00000 -1.85370 0.00000 0.00000
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|
6 6PX 0.00000 0.00000 0.00000 0.03648 0.06379
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7 6PY -0.04444 0.03188 0.00000 0.00000 0.00000
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|
8 6PZ 0.00000 0.00000 0.05962 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.01428 0.04607
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|
10 7PY -0.00190 0.04247 0.00000 0.00000 0.00000
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|
11 7PZ 0.00000 0.00000 -0.20635 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 1.27628 1.80891
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|
13 8PY -3.60529 -0.81919 0.00000 0.00000 0.00000
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|
14 8PZ 0.00000 0.00000 0.05497 0.00000 0.00000
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15 9PX 0.00000 0.00000 0.00000 0.35776 1.54951
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|
16 9PY -2.08465 3.75374 0.00000 0.00000 0.00000
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|
17 9PZ 0.00000 0.00000 1.53519 0.00000 0.00000
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18 10D 0 0.00000 0.00000 -0.01342 0.00000 0.00000
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19 10D+1 0.00000 0.00000 0.00000 0.01565 -0.00325
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|
20 10D-1 -0.00235 -0.02131 0.00000 0.00000 0.00000
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|
21 10D+2 0.00000 0.00000 0.00154 0.00000 0.00000
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|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
23 11D 0 0.00000 0.00000 0.12442 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.00304 -0.00268
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|
25 11D-1 -0.04822 0.20663 0.00000 0.00000 0.00000
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|
26 11D+2 0.00000 0.00000 0.01905 0.00000 0.00000
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|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 12D 0 0.00000 0.00000 -2.06510 0.00000 0.00000
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|
29 12D+1 0.00000 0.00000 0.00000 1.07174 -0.70730
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|
30 12D-1 -1.57768 -0.88196 0.00000 0.00000 0.00000
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|
31 12D+2 0.00000 0.00000 0.26853 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.00000 0.00000 -0.03403 0.00000 0.00000
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|
34 13F+1 0.00000 0.00000 0.00000 0.00465 -0.00782
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|
35 13F-1 -0.01360 0.01091 0.00000 0.00000 0.00000
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|
36 13F+2 0.00000 0.00000 -0.00546 0.00000 0.00000
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|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
38 13F+3 0.00000 0.00000 0.00000 -0.00093 0.00637
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|
39 13F-3 0.00150 0.00355 0.00000 0.00000 0.00000
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|
40 14F 0 0.00000 0.00000 0.34911 0.00000 0.00000
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|
41 14F+1 0.00000 0.00000 0.00000 0.00283 0.25079
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|
42 14F-1 0.29616 -0.70832 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.05773 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 -0.18461 -0.23241
|
|
46 14F-3 0.26803 -0.23951 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 -0.03488 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00179 -0.04155
|
|
49 15G-1 0.04053 -0.01605 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00498 0.00000 0.00000
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|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 -0.04541 -0.03415
|
|
53 15G-3 0.04112 -0.01253 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 -0.00715 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 C 1S 0.00000 0.00000 0.00565 0.00000 0.00000
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|
57 2S 0.00000 0.00000 0.02005 0.00000 0.00000
|
|
58 3S 0.00000 0.00000 0.17032 0.00000 0.00000
|
|
59 4S 0.00000 0.00000 2.77618 0.00000 0.00000
|
|
60 5S 0.00000 0.00000 -1.85370 0.00000 0.00000
|
|
61 6PX 0.00000 0.00000 0.00000 0.03648 -0.06379
|
|
62 6PY -0.04444 -0.03188 0.00000 0.00000 0.00000
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|
63 6PZ 0.00000 0.00000 -0.05962 0.00000 0.00000
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|
64 7PX 0.00000 0.00000 0.00000 0.01428 -0.04607
|
|
65 7PY -0.00190 -0.04247 0.00000 0.00000 0.00000
|
|
66 7PZ 0.00000 0.00000 0.20635 0.00000 0.00000
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|
67 8PX 0.00000 0.00000 0.00000 1.27628 -1.80891
|
|
68 8PY -3.60529 0.81919 0.00000 0.00000 0.00000
|
|
69 8PZ 0.00000 0.00000 -0.05497 0.00000 0.00000
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70 9PX 0.00000 0.00000 0.00000 0.35776 -1.54951
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|
71 9PY -2.08465 -3.75374 0.00000 0.00000 0.00000
|
|
72 9PZ 0.00000 0.00000 -1.53519 0.00000 0.00000
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|
73 10D 0 0.00000 0.00000 -0.01342 0.00000 0.00000
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74 10D+1 0.00000 0.00000 0.00000 -0.01565 -0.00325
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|
75 10D-1 0.00235 -0.02131 0.00000 0.00000 0.00000
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76 10D+2 0.00000 0.00000 0.00154 0.00000 0.00000
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77 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
78 11D 0 0.00000 0.00000 0.12442 0.00000 0.00000
|
|
79 11D+1 0.00000 0.00000 0.00000 -0.00304 -0.00268
|
|
80 11D-1 0.04822 0.20663 0.00000 0.00000 0.00000
|
|
81 11D+2 0.00000 0.00000 0.01905 0.00000 0.00000
|
|
82 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
83 12D 0 0.00000 0.00000 -2.06510 0.00000 0.00000
|
|
84 12D+1 0.00000 0.00000 0.00000 -1.07174 -0.70730
|
|
85 12D-1 1.57768 -0.88196 0.00000 0.00000 0.00000
|
|
86 12D+2 0.00000 0.00000 0.26853 0.00000 0.00000
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|
87 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
88 13F 0 0.00000 0.00000 0.03403 0.00000 0.00000
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|
89 13F+1 0.00000 0.00000 0.00000 0.00465 0.00782
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|
90 13F-1 -0.01360 -0.01091 0.00000 0.00000 0.00000
|
|
91 13F+2 0.00000 0.00000 0.00546 0.00000 0.00000
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|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
93 13F+3 0.00000 0.00000 0.00000 -0.00093 -0.00637
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|
94 13F-3 0.00150 -0.00355 0.00000 0.00000 0.00000
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|
95 14F 0 0.00000 0.00000 -0.34911 0.00000 0.00000
|
|
96 14F+1 0.00000 0.00000 0.00000 0.00283 -0.25079
|
|
97 14F-1 0.29616 0.70832 0.00000 0.00000 0.00000
|
|
98 14F+2 0.00000 0.00000 -0.05773 0.00000 0.00000
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 14F+3 0.00000 0.00000 0.00000 -0.18461 0.23241
|
|
101 14F-3 0.26803 0.23951 0.00000 0.00000 0.00000
|
|
102 15G 0 0.00000 0.00000 -0.03488 0.00000 0.00000
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|
103 15G+1 0.00000 0.00000 0.00000 -0.00179 -0.04155
|
|
104 15G-1 -0.04053 -0.01605 0.00000 0.00000 0.00000
|
|
105 15G+2 0.00000 0.00000 0.00498 0.00000 0.00000
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|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
107 15G+3 0.00000 0.00000 0.00000 0.04541 -0.03415
|
|
108 15G-3 -0.04112 -0.01253 0.00000 0.00000 0.00000
|
|
109 15G+4 0.00000 0.00000 -0.00715 0.00000 0.00000
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
111 3 H 1S -0.00464 -0.00568 0.00447 0.00000 0.00000
|
|
112 2S 0.07442 -0.03372 0.11318 0.00000 0.00000
|
|
113 3S 3.86058 0.55659 0.18694 0.00000 0.00000
|
|
114 4S 0.85825 -1.20691 0.10681 0.00000 0.00000
|
|
115 5PX 0.00000 0.00000 0.00000 -0.01989 -0.02093
|
|
116 5PY 0.02325 -0.01339 0.00602 0.00000 0.00000
|
|
117 5PZ 0.00803 -0.00889 -0.00591 0.00000 0.00000
|
|
118 6PX 0.00000 0.00000 0.00000 0.07101 0.05555
|
|
119 6PY -0.15390 0.04696 -0.04192 0.00000 0.00000
|
|
120 6PZ -0.14701 0.14909 -0.01764 0.00000 0.00000
|
|
121 7PX 0.00000 0.00000 0.00000 -1.17723 -1.08663
|
|
122 7PY -0.26804 -1.39829 0.08821 0.00000 0.00000
|
|
123 7PZ -1.08079 0.48315 0.07531 0.00000 0.00000
|
|
124 8D 0 -0.00581 0.00973 0.00138 0.00000 0.00000
|
|
125 8D+1 0.00000 0.00000 0.00000 -0.00839 -0.00480
|
|
126 8D-1 0.00471 -0.00880 0.00600 0.00000 0.00000
|
|
127 8D+2 -0.00634 0.01085 0.00199 0.00000 0.00000
|
|
128 8D-2 0.00000 0.00000 0.00000 -0.00971 -0.00561
|
|
129 9D 0 0.15038 -0.20752 0.01077 0.00000 0.00000
|
|
130 9D+1 0.00000 0.00000 0.00000 0.10884 0.08783
|
|
131 9D-1 0.10851 -0.06072 0.00071 0.00000 0.00000
|
|
132 9D+2 0.03984 -0.11860 0.01994 0.00000 0.00000
|
|
133 9D-2 0.00000 0.00000 0.00000 0.13782 0.13006
|
|
134 10F 0 -0.00727 0.00483 0.00059 0.00000 0.00000
|
|
135 10F+1 0.00000 0.00000 0.00000 -0.00403 -0.00616
|
|
136 10F-1 -0.02398 0.02341 -0.00847 0.00000 0.00000
|
|
137 10F+2 0.00018 0.00099 0.00288 0.00000 0.00000
|
|
138 10F-2 0.00000 0.00000 0.00000 -0.01591 -0.01623
|
|
139 10F+3 0.00000 0.00000 0.00000 0.01601 0.01904
|
|
140 10F-3 -0.00849 0.00620 -0.00940 0.00000 0.00000
|
|
141 4 H 1S 0.00464 0.00568 0.00447 0.00000 0.00000
|
|
142 2S -0.07442 0.03372 0.11318 0.00000 0.00000
|
|
143 3S -3.86058 -0.55659 0.18694 0.00000 0.00000
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|
144 4S -0.85825 1.20691 0.10681 0.00000 0.00000
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|
145 5PX 0.00000 0.00000 0.00000 -0.01989 -0.02093
|
|
146 5PY 0.02325 -0.01339 -0.00602 0.00000 0.00000
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|
147 5PZ -0.00803 0.00889 -0.00591 0.00000 0.00000
|
|
148 6PX 0.00000 0.00000 0.00000 0.07101 0.05555
|
|
149 6PY -0.15390 0.04696 0.04192 0.00000 0.00000
|
|
150 6PZ 0.14701 -0.14909 -0.01764 0.00000 0.00000
|
|
151 7PX 0.00000 0.00000 0.00000 -1.17723 -1.08663
|
|
152 7PY -0.26804 -1.39829 -0.08821 0.00000 0.00000
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|
153 7PZ 1.08079 -0.48315 0.07531 0.00000 0.00000
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|
154 8D 0 0.00581 -0.00973 0.00138 0.00000 0.00000
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|
155 8D+1 0.00000 0.00000 0.00000 -0.00839 -0.00480
|
|
156 8D-1 0.00471 -0.00880 -0.00600 0.00000 0.00000
|
|
157 8D+2 0.00634 -0.01085 0.00199 0.00000 0.00000
|
|
158 8D-2 0.00000 0.00000 0.00000 0.00971 0.00561
|
|
159 9D 0 -0.15038 0.20752 0.01077 0.00000 0.00000
|
|
160 9D+1 0.00000 0.00000 0.00000 0.10884 0.08783
|
|
161 9D-1 0.10851 -0.06072 -0.00071 0.00000 0.00000
|
|
162 9D+2 -0.03984 0.11860 0.01994 0.00000 0.00000
|
|
163 9D-2 0.00000 0.00000 0.00000 -0.13782 -0.13006
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|
164 10F 0 0.00727 -0.00483 0.00059 0.00000 0.00000
|
|
165 10F+1 0.00000 0.00000 0.00000 -0.00403 -0.00616
|
|
166 10F-1 -0.02398 0.02341 0.00847 0.00000 0.00000
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|
167 10F+2 -0.00018 -0.00099 0.00288 0.00000 0.00000
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|
168 10F-2 0.00000 0.00000 0.00000 0.01591 0.01623
|
|
169 10F+3 0.00000 0.00000 0.00000 0.01601 0.01904
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|
170 10F-3 -0.00849 0.00620 0.00940 0.00000 0.00000
|
|
171 5 H 1S -0.00464 0.00568 0.00447 0.00000 0.00000
|
|
172 2S 0.07442 0.03372 0.11318 0.00000 0.00000
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|
173 3S 3.86058 -0.55659 0.18694 0.00000 0.00000
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|
174 4S 0.85825 1.20691 0.10681 0.00000 0.00000
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|
175 5PX 0.00000 0.00000 0.00000 -0.01989 0.02093
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|
176 5PY 0.02325 0.01339 0.00602 0.00000 0.00000
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177 5PZ -0.00803 -0.00889 0.00591 0.00000 0.00000
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178 6PX 0.00000 0.00000 0.00000 0.07101 -0.05555
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179 6PY -0.15390 -0.04696 -0.04192 0.00000 0.00000
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180 6PZ 0.14701 0.14909 0.01764 0.00000 0.00000
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181 7PX 0.00000 0.00000 0.00000 -1.17723 1.08663
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182 7PY -0.26804 1.39829 0.08821 0.00000 0.00000
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183 7PZ 1.08079 0.48315 -0.07531 0.00000 0.00000
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184 8D 0 -0.00581 -0.00973 0.00138 0.00000 0.00000
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185 8D+1 0.00000 0.00000 0.00000 0.00839 -0.00480
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186 8D-1 -0.00471 -0.00880 -0.00600 0.00000 0.00000
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187 8D+2 -0.00634 -0.01085 0.00199 0.00000 0.00000
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188 8D-2 0.00000 0.00000 0.00000 -0.00971 0.00561
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189 9D 0 0.15038 0.20752 0.01077 0.00000 0.00000
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190 9D+1 0.00000 0.00000 0.00000 -0.10884 0.08783
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|
191 9D-1 -0.10851 -0.06072 -0.00071 0.00000 0.00000
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|
192 9D+2 0.03984 0.11860 0.01994 0.00000 0.00000
|
|
193 9D-2 0.00000 0.00000 0.00000 0.13782 -0.13006
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|
194 10F 0 0.00727 0.00483 -0.00059 0.00000 0.00000
|
|
195 10F+1 0.00000 0.00000 0.00000 -0.00403 0.00616
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|
196 10F-1 -0.02398 -0.02341 -0.00847 0.00000 0.00000
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|
197 10F+2 -0.00018 0.00099 -0.00288 0.00000 0.00000
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|
198 10F-2 0.00000 0.00000 0.00000 0.01591 -0.01623
|
|
199 10F+3 0.00000 0.00000 0.00000 0.01601 -0.01904
|
|
200 10F-3 -0.00849 -0.00620 -0.00940 0.00000 0.00000
|
|
201 6 H 1S 0.00464 -0.00568 0.00447 0.00000 0.00000
|
|
202 2S -0.07442 -0.03372 0.11318 0.00000 0.00000
|
|
203 3S -3.86058 0.55659 0.18694 0.00000 0.00000
|
|
204 4S -0.85825 -1.20691 0.10681 0.00000 0.00000
|
|
205 5PX 0.00000 0.00000 0.00000 -0.01989 0.02093
|
|
206 5PY 0.02325 0.01339 -0.00602 0.00000 0.00000
|
|
207 5PZ 0.00803 0.00889 0.00591 0.00000 0.00000
|
|
208 6PX 0.00000 0.00000 0.00000 0.07101 -0.05555
|
|
209 6PY -0.15390 -0.04696 0.04192 0.00000 0.00000
|
|
210 6PZ -0.14701 -0.14909 0.01764 0.00000 0.00000
|
|
211 7PX 0.00000 0.00000 0.00000 -1.17723 1.08663
|
|
212 7PY -0.26804 1.39829 -0.08821 0.00000 0.00000
|
|
213 7PZ -1.08079 -0.48315 -0.07531 0.00000 0.00000
|
|
214 8D 0 0.00581 0.00973 0.00138 0.00000 0.00000
|
|
215 8D+1 0.00000 0.00000 0.00000 0.00839 -0.00480
|
|
216 8D-1 -0.00471 -0.00880 0.00600 0.00000 0.00000
|
|
217 8D+2 0.00634 0.01085 0.00199 0.00000 0.00000
|
|
218 8D-2 0.00000 0.00000 0.00000 0.00971 -0.00561
|
|
219 9D 0 -0.15038 -0.20752 0.01077 0.00000 0.00000
|
|
220 9D+1 0.00000 0.00000 0.00000 -0.10884 0.08783
|
|
221 9D-1 -0.10851 -0.06072 0.00071 0.00000 0.00000
|
|
222 9D+2 -0.03984 -0.11860 0.01994 0.00000 0.00000
|
|
223 9D-2 0.00000 0.00000 0.00000 -0.13782 0.13006
|
|
224 10F 0 -0.00727 -0.00483 -0.00059 0.00000 0.00000
|
|
225 10F+1 0.00000 0.00000 0.00000 -0.00403 0.00616
|
|
226 10F-1 -0.02398 -0.02341 0.00847 0.00000 0.00000
|
|
227 10F+2 0.00018 -0.00099 -0.00288 0.00000 0.00000
|
|
228 10F-2 0.00000 0.00000 0.00000 -0.01591 0.01623
|
|
229 10F+3 0.00000 0.00000 0.00000 0.01601 -0.01904
|
|
230 10F-3 -0.00849 -0.00620 0.00940 0.00000 0.00000
|
|
36 37 38 39 40
|
|
(B1G)--V (B2G)--V (B2U)--V (B1U)--V (B1U)--V
|
|
Eigenvalues -- 0.94886 0.97898 1.01698 1.03290 1.11216
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.01889 0.01010
|
|
2 2S 0.00000 0.00000 0.00000 -0.04419 0.01087
|
|
3 3S 0.00000 0.00000 0.00000 -0.37082 0.63814
|
|
4 4S 0.00000 0.00000 0.00000 0.99527 -4.02111
|
|
5 5S 0.00000 0.00000 0.00000 5.09546 -3.21486
|
|
6 6PX 0.00000 -0.05281 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 -0.02896 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.10688 0.06178
|
|
9 7PX 0.00000 0.01341 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00804 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.05709 0.14380
|
|
12 8PX 0.00000 -1.59541 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 -2.90354 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 7.32445 9.69107
|
|
15 9PX 0.00000 -1.06862 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 -0.18371 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 1.72114 3.31211
|
|
18 10D 0 0.00000 0.00000 0.00000 0.03343 0.05653
|
|
19 10D+1 0.00000 -0.01617 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.01720 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00531 0.00886
|
|
22 10D-2 0.00573 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 -0.20557 -0.64083
|
|
24 11D+1 0.00000 0.21619 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.54523 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 -0.24365 -0.16051
|
|
27 11D-2 -0.15175 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 -1.06959 -4.77577
|
|
29 12D+1 0.00000 3.19824 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 -2.21490 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 -2.53637 -2.42519
|
|
32 12D-2 -1.22541 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00849 0.00584
|
|
34 13F+1 0.00000 0.01922 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.01120 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 -0.00566 -0.02524
|
|
37 13F-2 0.01143 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.01141 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.01195 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 -0.09248 0.41425
|
|
41 14F+1 0.00000 -0.45893 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 -0.47619 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 -0.55586 0.11081
|
|
44 14F-2 -0.25422 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 -0.20595 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.04771 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 -0.05362 -0.03832
|
|
48 15G+1 0.00000 0.05786 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 -0.00054 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 -0.03671 -0.00359
|
|
51 15G-2 -0.02594 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 -0.02422 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.03640 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.02249 0.00153
|
|
55 15G-4 0.03364 0.00000 0.00000 0.00000 0.00000
|
|
56 2 C 1S 0.00000 0.00000 0.00000 -0.01889 -0.01010
|
|
57 2S 0.00000 0.00000 0.00000 0.04419 -0.01087
|
|
58 3S 0.00000 0.00000 0.00000 0.37082 -0.63814
|
|
59 4S 0.00000 0.00000 0.00000 -0.99527 4.02111
|
|
60 5S 0.00000 0.00000 0.00000 -5.09546 3.21486
|
|
61 6PX 0.00000 0.05281 0.00000 0.00000 0.00000
|
|
62 6PY 0.00000 0.00000 -0.02896 0.00000 0.00000
|
|
63 6PZ 0.00000 0.00000 0.00000 0.10688 0.06178
|
|
64 7PX 0.00000 -0.01341 0.00000 0.00000 0.00000
|
|
65 7PY 0.00000 0.00000 0.00804 0.00000 0.00000
|
|
66 7PZ 0.00000 0.00000 0.00000 0.05709 0.14380
|
|
67 8PX 0.00000 1.59541 0.00000 0.00000 0.00000
|
|
68 8PY 0.00000 0.00000 -2.90354 0.00000 0.00000
|
|
69 8PZ 0.00000 0.00000 0.00000 7.32445 9.69107
|
|
70 9PX 0.00000 1.06862 0.00000 0.00000 0.00000
|
|
71 9PY 0.00000 0.00000 -0.18371 0.00000 0.00000
|
|
72 9PZ 0.00000 0.00000 0.00000 1.72114 3.31211
|
|
73 10D 0 0.00000 0.00000 0.00000 -0.03343 -0.05653
|
|
74 10D+1 0.00000 -0.01617 0.00000 0.00000 0.00000
|
|
75 10D-1 0.00000 0.00000 -0.01720 0.00000 0.00000
|
|
76 10D+2 0.00000 0.00000 0.00000 -0.00531 -0.00886
|
|
77 10D-2 0.00573 0.00000 0.00000 0.00000 0.00000
|
|
78 11D 0 0.00000 0.00000 0.00000 0.20557 0.64083
|
|
79 11D+1 0.00000 0.21619 0.00000 0.00000 0.00000
|
|
80 11D-1 0.00000 0.00000 0.54523 0.00000 0.00000
|
|
81 11D+2 0.00000 0.00000 0.00000 0.24365 0.16051
|
|
82 11D-2 -0.15175 0.00000 0.00000 0.00000 0.00000
|
|
83 12D 0 0.00000 0.00000 0.00000 1.06959 4.77577
|
|
84 12D+1 0.00000 3.19824 0.00000 0.00000 0.00000
|
|
85 12D-1 0.00000 0.00000 2.21490 0.00000 0.00000
|
|
86 12D+2 0.00000 0.00000 0.00000 2.53637 2.42519
|
|
87 12D-2 -1.22541 0.00000 0.00000 0.00000 0.00000
|
|
88 13F 0 0.00000 0.00000 0.00000 0.00849 0.00584
|
|
89 13F+1 0.00000 -0.01922 0.00000 0.00000 0.00000
|
|
90 13F-1 0.00000 0.00000 0.01120 0.00000 0.00000
|
|
91 13F+2 0.00000 0.00000 0.00000 -0.00566 -0.02524
|
|
92 13F-2 -0.01143 0.00000 0.00000 0.00000 0.00000
|
|
93 13F+3 0.00000 -0.01141 0.00000 0.00000 0.00000
|
|
94 13F-3 0.00000 0.00000 0.01195 0.00000 0.00000
|
|
95 14F 0 0.00000 0.00000 0.00000 -0.09248 0.41425
|
|
96 14F+1 0.00000 0.45893 0.00000 0.00000 0.00000
|
|
97 14F-1 0.00000 0.00000 -0.47619 0.00000 0.00000
|
|
98 14F+2 0.00000 0.00000 0.00000 -0.55586 0.11081
|
|
99 14F-2 0.25422 0.00000 0.00000 0.00000 0.00000
|
|
100 14F+3 0.00000 0.20595 0.00000 0.00000 0.00000
|
|
101 14F-3 0.00000 0.00000 0.04771 0.00000 0.00000
|
|
102 15G 0 0.00000 0.00000 0.00000 0.05362 0.03832
|
|
103 15G+1 0.00000 0.05786 0.00000 0.00000 0.00000
|
|
104 15G-1 0.00000 0.00000 0.00054 0.00000 0.00000
|
|
105 15G+2 0.00000 0.00000 0.00000 0.03671 0.00359
|
|
106 15G-2 -0.02594 0.00000 0.00000 0.00000 0.00000
|
|
107 15G+3 0.00000 -0.02422 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00000 -0.03640 0.00000 0.00000
|
|
109 15G+4 0.00000 0.00000 0.00000 -0.02249 -0.00153
|
|
110 15G-4 0.03364 0.00000 0.00000 0.00000 0.00000
|
|
111 3 H 1S 0.00000 0.00000 -0.03954 0.02801 0.00296
|
|
112 2S 0.00000 0.00000 0.05469 -0.21299 0.21046
|
|
113 3S 0.00000 0.00000 3.45431 -5.96551 -5.04292
|
|
114 4S 0.00000 0.00000 -0.37944 -0.88771 -1.09106
|
|
115 5PX 0.01821 -0.00642 0.00000 0.00000 0.00000
|
|
116 5PY 0.00000 0.00000 0.02533 -0.02353 -0.01580
|
|
117 5PZ 0.00000 0.00000 0.02315 -0.02497 0.01557
|
|
118 6PX -0.05334 0.02058 0.00000 0.00000 0.00000
|
|
119 6PY 0.00000 0.00000 -0.27595 0.30775 0.06889
|
|
120 6PZ 0.00000 0.00000 -0.15909 0.22812 -0.09381
|
|
121 7PX 1.28804 -0.87310 0.00000 0.00000 0.00000
|
|
122 7PY 0.00000 0.00000 -1.17519 1.60027 1.05659
|
|
123 7PZ 0.00000 0.00000 0.60707 0.35942 2.48730
|
|
124 8D 0 0.00000 0.00000 0.01182 -0.00534 0.00399
|
|
125 8D+1 0.00402 -0.00343 0.00000 0.00000 0.00000
|
|
126 8D-1 0.00000 0.00000 0.00973 -0.01144 0.01039
|
|
127 8D+2 0.00000 0.00000 -0.00599 0.00088 -0.00208
|
|
128 8D-2 0.00913 -0.00773 0.00000 0.00000 0.00000
|
|
129 9D 0 0.00000 0.00000 -0.19876 0.10494 -0.05420
|
|
130 9D+1 -0.07783 0.08267 0.00000 0.00000 0.00000
|
|
131 9D-1 0.00000 0.00000 0.00318 -0.04733 -0.14103
|
|
132 9D+2 0.00000 0.00000 -0.13754 0.12227 0.07246
|
|
133 9D-2 -0.16360 0.08599 0.00000 0.00000 0.00000
|
|
134 10F 0 0.00000 0.00000 0.00999 -0.01040 -0.00120
|
|
135 10F+1 -0.00080 -0.00584 0.00000 0.00000 0.00000
|
|
136 10F-1 0.00000 0.00000 0.02375 -0.01097 0.01505
|
|
137 10F+2 0.00000 0.00000 0.00430 0.00241 -0.01030
|
|
138 10F-2 0.01863 -0.01494 0.00000 0.00000 0.00000
|
|
139 10F+3 -0.01937 0.00325 0.00000 0.00000 0.00000
|
|
140 10F-3 0.00000 0.00000 0.01072 -0.00307 -0.00472
|
|
141 4 H 1S 0.00000 0.00000 0.03954 0.02801 0.00296
|
|
142 2S 0.00000 0.00000 -0.05469 -0.21299 0.21046
|
|
143 3S 0.00000 0.00000 -3.45431 -5.96551 -5.04292
|
|
144 4S 0.00000 0.00000 0.37944 -0.88771 -1.09106
|
|
145 5PX -0.01821 -0.00642 0.00000 0.00000 0.00000
|
|
146 5PY 0.00000 0.00000 0.02533 0.02353 0.01580
|
|
147 5PZ 0.00000 0.00000 -0.02315 -0.02497 0.01557
|
|
148 6PX 0.05334 0.02058 0.00000 0.00000 0.00000
|
|
149 6PY 0.00000 0.00000 -0.27595 -0.30775 -0.06889
|
|
150 6PZ 0.00000 0.00000 0.15909 0.22812 -0.09381
|
|
151 7PX -1.28804 -0.87310 0.00000 0.00000 0.00000
|
|
152 7PY 0.00000 0.00000 -1.17519 -1.60027 -1.05659
|
|
153 7PZ 0.00000 0.00000 -0.60707 0.35942 2.48730
|
|
154 8D 0 0.00000 0.00000 -0.01182 -0.00534 0.00399
|
|
155 8D+1 -0.00402 -0.00343 0.00000 0.00000 0.00000
|
|
156 8D-1 0.00000 0.00000 0.00973 0.01144 -0.01039
|
|
157 8D+2 0.00000 0.00000 0.00599 0.00088 -0.00208
|
|
158 8D-2 0.00913 0.00773 0.00000 0.00000 0.00000
|
|
159 9D 0 0.00000 0.00000 0.19876 0.10494 -0.05420
|
|
160 9D+1 0.07783 0.08267 0.00000 0.00000 0.00000
|
|
161 9D-1 0.00000 0.00000 0.00318 0.04733 0.14103
|
|
162 9D+2 0.00000 0.00000 0.13754 0.12227 0.07246
|
|
163 9D-2 -0.16360 -0.08599 0.00000 0.00000 0.00000
|
|
164 10F 0 0.00000 0.00000 -0.00999 -0.01040 -0.00120
|
|
165 10F+1 0.00080 -0.00584 0.00000 0.00000 0.00000
|
|
166 10F-1 0.00000 0.00000 0.02375 0.01097 -0.01505
|
|
167 10F+2 0.00000 0.00000 -0.00430 0.00241 -0.01030
|
|
168 10F-2 0.01863 0.01494 0.00000 0.00000 0.00000
|
|
169 10F+3 0.01937 0.00325 0.00000 0.00000 0.00000
|
|
170 10F-3 0.00000 0.00000 0.01072 0.00307 0.00472
|
|
171 5 H 1S 0.00000 0.00000 -0.03954 -0.02801 -0.00296
|
|
172 2S 0.00000 0.00000 0.05469 0.21299 -0.21046
|
|
173 3S 0.00000 0.00000 3.45431 5.96551 5.04292
|
|
174 4S 0.00000 0.00000 -0.37944 0.88771 1.09106
|
|
175 5PX 0.01821 0.00642 0.00000 0.00000 0.00000
|
|
176 5PY 0.00000 0.00000 0.02533 0.02353 0.01580
|
|
177 5PZ 0.00000 0.00000 -0.02315 -0.02497 0.01557
|
|
178 6PX -0.05334 -0.02058 0.00000 0.00000 0.00000
|
|
179 6PY 0.00000 0.00000 -0.27595 -0.30775 -0.06889
|
|
180 6PZ 0.00000 0.00000 0.15909 0.22812 -0.09381
|
|
181 7PX 1.28804 0.87310 0.00000 0.00000 0.00000
|
|
182 7PY 0.00000 0.00000 -1.17519 -1.60027 -1.05659
|
|
183 7PZ 0.00000 0.00000 -0.60707 0.35942 2.48730
|
|
184 8D 0 0.00000 0.00000 0.01182 0.00534 -0.00399
|
|
185 8D+1 -0.00402 -0.00343 0.00000 0.00000 0.00000
|
|
186 8D-1 0.00000 0.00000 -0.00973 -0.01144 0.01039
|
|
187 8D+2 0.00000 0.00000 -0.00599 -0.00088 0.00208
|
|
188 8D-2 0.00913 0.00773 0.00000 0.00000 0.00000
|
|
189 9D 0 0.00000 0.00000 -0.19876 -0.10494 0.05420
|
|
190 9D+1 0.07783 0.08267 0.00000 0.00000 0.00000
|
|
191 9D-1 0.00000 0.00000 -0.00318 -0.04733 -0.14103
|
|
192 9D+2 0.00000 0.00000 -0.13754 -0.12227 -0.07246
|
|
193 9D-2 -0.16360 -0.08599 0.00000 0.00000 0.00000
|
|
194 10F 0 0.00000 0.00000 -0.00999 -0.01040 -0.00120
|
|
195 10F+1 -0.00080 0.00584 0.00000 0.00000 0.00000
|
|
196 10F-1 0.00000 0.00000 0.02375 0.01097 -0.01505
|
|
197 10F+2 0.00000 0.00000 -0.00430 0.00241 -0.01030
|
|
198 10F-2 -0.01863 -0.01494 0.00000 0.00000 0.00000
|
|
199 10F+3 -0.01937 -0.00325 0.00000 0.00000 0.00000
|
|
200 10F-3 0.00000 0.00000 0.01072 0.00307 0.00472
|
|
201 6 H 1S 0.00000 0.00000 0.03954 -0.02801 -0.00296
|
|
202 2S 0.00000 0.00000 -0.05469 0.21299 -0.21046
|
|
203 3S 0.00000 0.00000 -3.45431 5.96551 5.04292
|
|
204 4S 0.00000 0.00000 0.37944 0.88771 1.09106
|
|
205 5PX -0.01821 0.00642 0.00000 0.00000 0.00000
|
|
206 5PY 0.00000 0.00000 0.02533 -0.02353 -0.01580
|
|
207 5PZ 0.00000 0.00000 0.02315 -0.02497 0.01557
|
|
208 6PX 0.05334 -0.02058 0.00000 0.00000 0.00000
|
|
209 6PY 0.00000 0.00000 -0.27595 0.30775 0.06889
|
|
210 6PZ 0.00000 0.00000 -0.15909 0.22812 -0.09381
|
|
211 7PX -1.28804 0.87310 0.00000 0.00000 0.00000
|
|
212 7PY 0.00000 0.00000 -1.17519 1.60027 1.05659
|
|
213 7PZ 0.00000 0.00000 0.60707 0.35942 2.48730
|
|
214 8D 0 0.00000 0.00000 -0.01182 0.00534 -0.00399
|
|
215 8D+1 0.00402 -0.00343 0.00000 0.00000 0.00000
|
|
216 8D-1 0.00000 0.00000 -0.00973 0.01144 -0.01039
|
|
217 8D+2 0.00000 0.00000 0.00599 -0.00088 0.00208
|
|
218 8D-2 0.00913 -0.00773 0.00000 0.00000 0.00000
|
|
219 9D 0 0.00000 0.00000 0.19876 -0.10494 0.05420
|
|
220 9D+1 -0.07783 0.08267 0.00000 0.00000 0.00000
|
|
221 9D-1 0.00000 0.00000 -0.00318 0.04733 0.14103
|
|
222 9D+2 0.00000 0.00000 0.13754 -0.12227 -0.07246
|
|
223 9D-2 -0.16360 0.08599 0.00000 0.00000 0.00000
|
|
224 10F 0 0.00000 0.00000 0.00999 -0.01040 -0.00120
|
|
225 10F+1 0.00080 0.00584 0.00000 0.00000 0.00000
|
|
226 10F-1 0.00000 0.00000 0.02375 -0.01097 0.01505
|
|
227 10F+2 0.00000 0.00000 0.00430 0.00241 -0.01030
|
|
228 10F-2 -0.01863 0.01494 0.00000 0.00000 0.00000
|
|
229 10F+3 0.01937 -0.00325 0.00000 0.00000 0.00000
|
|
230 10F-3 0.00000 0.00000 0.01072 -0.00307 -0.00472
|
|
41 42 43 44 45
|
|
(B2U)--V (AG)--V (AG)--V (B1U)--V (B3G)--V
|
|
Eigenvalues -- 1.11958 1.14397 1.17095 1.18557 1.21210
|
|
1 1 C 1S 0.00000 -0.05440 0.00590 -0.07917 0.00000
|
|
2 2S 0.00000 0.11176 -0.00829 0.10704 0.00000
|
|
3 3S 0.00000 -0.95180 -0.37267 -1.47638 0.00000
|
|
4 4S 0.00000 11.80961 4.11761 12.10004 0.00000
|
|
5 5S 0.00000 8.45225 0.34311 23.74059 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY -0.05452 0.00000 0.00000 0.00000 0.10266
|
|
8 6PZ 0.00000 0.03252 0.02020 -0.03169 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY -0.23689 0.00000 0.00000 0.00000 0.32204
|
|
11 7PZ 0.00000 0.18375 0.02484 -0.03170 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY -6.84275 0.00000 0.00000 0.00000 7.59632
|
|
14 8PZ 0.00000 5.64811 0.08961 0.36090 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY -2.26804 0.00000 0.00000 0.00000 5.60723
|
|
17 9PZ 0.00000 1.40109 -0.30304 -4.21991 0.00000
|
|
18 10D 0 0.00000 0.01866 0.00616 -0.03397 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.03714 0.00000 0.00000 0.00000 -0.00954
|
|
21 10D+2 0.00000 0.02642 0.00913 0.00793 0.00000
|
|
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100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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101 14F-3 0.18096 0.00000 0.00000 0.00000 0.16231
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102 15G 0 0.00000 -0.01104 -0.00168 -0.00929 0.00000
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103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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104 15G-1 -0.03484 0.00000 0.00000 0.00000 -0.03642
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105 15G+2 0.00000 -0.01541 0.01684 0.02750 0.00000
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106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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108 15G-3 -0.02058 0.00000 0.00000 0.00000 -0.00499
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109 15G+4 0.00000 0.02025 0.02885 -0.02547 0.00000
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110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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111 3 H 1S 0.00014 0.00134 0.01975 0.00732 -0.01519
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112 2S 0.09323 0.08892 -0.02354 -0.13755 -0.02464
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113 3S 6.95609 -9.55147 -2.54405 -8.90678 -4.71562
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114 4S 1.81443 -1.68994 0.22830 -1.01016 -2.91817
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115 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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116 5PY -0.00211 -0.03960 -0.03496 -0.03540 -0.01356
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117 5PZ 0.00987 -0.01938 0.01408 -0.01090 0.00021
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118 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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119 6PY -0.10009 0.32935 0.26816 0.33117 0.14951
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120 6PZ -0.12649 0.17810 -0.03596 0.14475 0.01391
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121 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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122 7PY -3.07556 3.71820 -0.70725 2.19721 2.07809
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123 7PZ -1.83849 2.30446 2.23063 2.31439 2.42669
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124 8D 0 0.00121 -0.00018 0.01536 0.00594 0.00993
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125 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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126 8D-1 -0.00929 0.00705 0.00955 0.00677 0.01661
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127 8D+2 0.00712 -0.01627 0.01588 0.00165 -0.00854
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128 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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129 9D 0 -0.00676 0.01883 -0.15687 -0.00511 -0.05699
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130 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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131 9D-1 0.27569 -0.35452 -0.19533 -0.27513 -0.27996
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132 9D+2 -0.18710 0.34344 -0.07609 0.16273 0.19728
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133 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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134 10F 0 0.01366 -0.01024 0.00265 -0.01267 -0.00670
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135 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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136 10F-1 -0.00722 0.01365 0.02609 0.00428 0.00917
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137 10F+2 0.02108 -0.02918 -0.01074 -0.01799 -0.01801
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138 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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139 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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140 10F-3 0.01154 -0.01969 0.00929 -0.00869 -0.01303
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141 4 H 1S -0.00014 0.00134 0.01975 0.00732 0.01519
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142 2S -0.09323 0.08892 -0.02354 -0.13755 0.02464
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143 3S -6.95609 -9.55147 -2.54405 -8.90678 4.71562
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144 4S -1.81443 -1.68994 0.22830 -1.01016 2.91817
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145 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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146 5PY -0.00211 0.03960 0.03496 0.03540 -0.01356
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147 5PZ -0.00987 -0.01938 0.01408 -0.01090 -0.00021
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148 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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149 6PY -0.10009 -0.32935 -0.26816 -0.33117 0.14951
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150 6PZ 0.12649 0.17810 -0.03596 0.14475 -0.01391
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151 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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152 7PY -3.07556 -3.71820 0.70725 -2.19721 2.07809
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153 7PZ 1.83849 2.30446 2.23063 2.31439 -2.42669
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154 8D 0 -0.00121 -0.00018 0.01536 0.00594 -0.00993
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155 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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157 8D+2 -0.00712 -0.01627 0.01588 0.00165 0.00854
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158 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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159 9D 0 0.00676 0.01883 -0.15687 -0.00511 0.05699
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160 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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162 9D+2 0.18710 0.34344 -0.07609 0.16273 -0.19728
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163 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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164 10F 0 -0.01366 -0.01024 0.00265 -0.01267 0.00670
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165 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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166 10F-1 -0.00722 -0.01365 -0.02609 -0.00428 0.00917
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167 10F+2 -0.02108 -0.02918 -0.01074 -0.01799 0.01801
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168 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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169 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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170 10F-3 0.01154 0.01969 -0.00929 0.00869 -0.01303
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171 5 H 1S 0.00014 0.00134 0.01975 -0.00732 0.01519
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172 2S 0.09323 0.08892 -0.02354 0.13755 0.02464
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173 3S 6.95609 -9.55147 -2.54405 8.90678 4.71562
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174 4S 1.81443 -1.68994 0.22830 1.01016 2.91817
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175 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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176 5PY -0.00211 -0.03960 -0.03496 0.03540 0.01356
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177 5PZ -0.00987 0.01938 -0.01408 -0.01090 0.00021
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178 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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179 6PY -0.10009 0.32935 0.26816 -0.33117 -0.14951
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180 6PZ 0.12649 -0.17810 0.03596 0.14475 0.01391
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181 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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182 7PY -3.07556 3.71820 -0.70725 -2.19721 -2.07809
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183 7PZ 1.83849 -2.30446 -2.23063 2.31439 2.42669
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184 8D 0 0.00121 -0.00018 0.01536 -0.00594 -0.00993
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185 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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186 8D-1 0.00929 -0.00705 -0.00955 0.00677 0.01661
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187 8D+2 0.00712 -0.01627 0.01588 -0.00165 0.00854
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188 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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190 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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199 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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200 10F-3 0.01154 -0.01969 0.00929 0.00869 0.01303
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201 6 H 1S -0.00014 0.00134 0.01975 -0.00732 -0.01519
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202 2S -0.09323 0.08892 -0.02354 0.13755 -0.02464
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203 3S -6.95609 -9.55147 -2.54405 8.90678 -4.71562
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204 4S -1.81443 -1.68994 0.22830 1.01016 -2.91817
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205 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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206 5PY -0.00211 0.03960 0.03496 -0.03540 0.01356
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207 5PZ 0.00987 0.01938 -0.01408 -0.01090 -0.00021
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208 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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209 6PY -0.10009 -0.32935 -0.26816 0.33117 -0.14951
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210 6PZ -0.12649 -0.17810 0.03596 0.14475 -0.01391
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211 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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212 7PY -3.07556 -3.71820 0.70725 2.19721 -2.07809
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213 7PZ -1.83849 -2.30446 -2.23063 2.31439 -2.42669
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214 8D 0 -0.00121 -0.00018 0.01536 -0.00594 0.00993
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215 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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216 8D-1 0.00929 0.00705 0.00955 -0.00677 0.01661
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217 8D+2 -0.00712 -0.01627 0.01588 -0.00165 -0.00854
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218 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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219 9D 0 0.00676 0.01883 -0.15687 0.00511 -0.05699
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220 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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221 9D-1 -0.27569 -0.35452 -0.19533 0.27513 -0.27996
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222 9D+2 0.18710 0.34344 -0.07609 -0.16273 0.19728
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223 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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224 10F 0 0.01366 0.01024 -0.00265 -0.01267 0.00670
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225 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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227 10F+2 0.02108 0.02918 0.01074 -0.01799 0.01801
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228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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230 10F-3 0.01154 0.01969 -0.00929 -0.00869 0.01303
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46 47 48 49 50
|
|
(B1U)--V (AU)--V (AG)--V (B3G)--V (B3U)--V
|
|
Eigenvalues -- 1.22389 1.26149 1.39955 1.47343 1.52709
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1 1 C 1S 0.02042 0.00000 -0.00589 0.00000 0.00000
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2 2S -0.03477 0.00000 -0.03500 0.00000 0.00000
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3 3S 0.33259 0.00000 0.31422 0.00000 0.00000
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4 4S -5.68611 0.00000 -3.07071 0.00000 0.00000
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5 5S 7.77112 0.00000 -2.04037 0.00000 0.00000
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6 6PX 0.00000 0.00000 0.00000 0.00000 -0.12322
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7 6PY 0.00000 0.00000 0.00000 0.02222 0.00000
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8 6PZ -0.03552 0.00000 0.08690 0.00000 0.00000
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9 7PX 0.00000 0.00000 0.00000 0.00000 -0.83607
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10 7PY 0.00000 0.00000 0.00000 0.14258 0.00000
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11 7PZ -0.18828 0.00000 0.05215 0.00000 0.00000
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12 8PX 0.00000 0.00000 0.00000 0.00000 1.67487
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13 8PY 0.00000 0.00000 0.00000 -11.22991 0.00000
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14 8PZ -0.39968 0.00000 -2.02466 0.00000 0.00000
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15 9PX 0.00000 0.00000 0.00000 0.00000 -0.38622
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16 9PY 0.00000 0.00000 0.00000 -0.84833 0.00000
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17 9PZ -3.84901 0.00000 -0.29876 0.00000 0.00000
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18 10D 0 0.01818 0.00000 -0.00071 0.00000 0.00000
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19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.02071
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20 10D-1 0.00000 0.00000 0.00000 0.00136 0.00000
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21 10D+2 -0.01547 0.00000 -0.02926 0.00000 0.00000
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22 10D-2 0.00000 0.02020 0.00000 0.00000 0.00000
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23 11D 0 -0.20956 0.00000 0.01298 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.00000 0.23770
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25 11D-1 0.00000 0.00000 0.00000 -0.43687 0.00000
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26 11D+2 0.07540 0.00000 0.59895 0.00000 0.00000
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27 11D-2 0.00000 0.06996 0.00000 0.00000 0.00000
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28 12D 0 -2.28710 0.00000 -0.57350 0.00000 0.00000
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29 12D+1 0.00000 0.00000 0.00000 0.00000 0.19223
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30 12D-1 0.00000 0.00000 0.00000 -14.94906 0.00000
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31 12D+2 -2.45534 0.00000 0.20248 0.00000 0.00000
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32 12D-2 0.00000 3.01046 0.00000 0.00000 0.00000
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33 13F 0 0.01387 0.00000 0.01774 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.00000 0.01831
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35 13F-1 0.00000 0.00000 0.00000 -0.01067 0.00000
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36 13F+2 0.00347 0.00000 0.04917 0.00000 0.00000
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37 13F-2 0.00000 -0.00456 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.02499
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39 13F-3 0.00000 0.00000 0.00000 0.00102 0.00000
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40 14F 0 -0.07264 0.00000 0.23234 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.12963
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42 14F-1 0.00000 0.00000 0.00000 -0.81371 0.00000
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43 14F+2 0.02438 0.00000 0.21202 0.00000 0.00000
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44 14F-2 0.00000 0.36944 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 -0.12790
|
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46 14F-3 0.00000 0.00000 0.00000 0.36653 0.00000
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47 15G 0 0.01187 0.00000 0.00741 0.00000 0.00000
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48 15G+1 0.00000 0.00000 0.00000 0.00000 -0.01640
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49 15G-1 0.00000 0.00000 0.00000 0.03259 0.00000
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50 15G+2 0.03251 0.00000 0.01295 0.00000 0.00000
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51 15G-2 0.00000 0.01228 0.00000 0.00000 0.00000
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52 15G+3 0.00000 0.00000 0.00000 0.00000 -0.06159
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53 15G-3 0.00000 0.00000 0.00000 0.06683 0.00000
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54 15G+4 0.02811 0.00000 -0.01487 0.00000 0.00000
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55 15G-4 0.00000 -0.04550 0.00000 0.00000 0.00000
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56 2 C 1S -0.02042 0.00000 -0.00589 0.00000 0.00000
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|
57 2S 0.03477 0.00000 -0.03500 0.00000 0.00000
|
|
58 3S -0.33259 0.00000 0.31422 0.00000 0.00000
|
|
59 4S 5.68611 0.00000 -3.07071 0.00000 0.00000
|
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60 5S -7.77112 0.00000 -2.04037 0.00000 0.00000
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61 6PX 0.00000 0.00000 0.00000 0.00000 -0.12322
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62 6PY 0.00000 0.00000 0.00000 -0.02222 0.00000
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63 6PZ -0.03552 0.00000 -0.08690 0.00000 0.00000
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64 7PX 0.00000 0.00000 0.00000 0.00000 -0.83607
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65 7PY 0.00000 0.00000 0.00000 -0.14258 0.00000
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66 7PZ -0.18828 0.00000 -0.05215 0.00000 0.00000
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67 8PX 0.00000 0.00000 0.00000 0.00000 1.67487
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68 8PY 0.00000 0.00000 0.00000 11.22991 0.00000
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69 8PZ -0.39968 0.00000 2.02466 0.00000 0.00000
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70 9PX 0.00000 0.00000 0.00000 0.00000 -0.38622
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71 9PY 0.00000 0.00000 0.00000 0.84833 0.00000
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72 9PZ -3.84901 0.00000 0.29876 0.00000 0.00000
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73 10D 0 -0.01818 0.00000 -0.00071 0.00000 0.00000
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74 10D+1 0.00000 0.00000 0.00000 0.00000 0.02071
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75 10D-1 0.00000 0.00000 0.00000 0.00136 0.00000
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76 10D+2 0.01547 0.00000 -0.02926 0.00000 0.00000
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77 10D-2 0.00000 -0.02020 0.00000 0.00000 0.00000
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78 11D 0 0.20956 0.00000 0.01298 0.00000 0.00000
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79 11D+1 0.00000 0.00000 0.00000 0.00000 -0.23770
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80 11D-1 0.00000 0.00000 0.00000 -0.43687 0.00000
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81 11D+2 -0.07540 0.00000 0.59895 0.00000 0.00000
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82 11D-2 0.00000 -0.06996 0.00000 0.00000 0.00000
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83 12D 0 2.28710 0.00000 -0.57350 0.00000 0.00000
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84 12D+1 0.00000 0.00000 0.00000 0.00000 -0.19223
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85 12D-1 0.00000 0.00000 0.00000 -14.94906 0.00000
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86 12D+2 2.45534 0.00000 0.20248 0.00000 0.00000
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87 12D-2 0.00000 -3.01046 0.00000 0.00000 0.00000
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88 13F 0 0.01387 0.00000 -0.01774 0.00000 0.00000
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89 13F+1 0.00000 0.00000 0.00000 0.00000 0.01831
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|
90 13F-1 0.00000 0.00000 0.00000 0.01067 0.00000
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|
91 13F+2 0.00347 0.00000 -0.04917 0.00000 0.00000
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|
92 13F-2 0.00000 -0.00456 0.00000 0.00000 0.00000
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|
93 13F+3 0.00000 0.00000 0.00000 0.00000 -0.02499
|
|
94 13F-3 0.00000 0.00000 0.00000 -0.00102 0.00000
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|
95 14F 0 -0.07264 0.00000 -0.23234 0.00000 0.00000
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|
96 14F+1 0.00000 0.00000 0.00000 0.00000 -0.12963
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|
97 14F-1 0.00000 0.00000 0.00000 0.81371 0.00000
|
|
98 14F+2 0.02438 0.00000 -0.21202 0.00000 0.00000
|
|
99 14F-2 0.00000 0.36944 0.00000 0.00000 0.00000
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|
100 14F+3 0.00000 0.00000 0.00000 0.00000 -0.12790
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|
101 14F-3 0.00000 0.00000 0.00000 -0.36653 0.00000
|
|
102 15G 0 -0.01187 0.00000 0.00741 0.00000 0.00000
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.01640
|
|
104 15G-1 0.00000 0.00000 0.00000 0.03259 0.00000
|
|
105 15G+2 -0.03251 0.00000 0.01295 0.00000 0.00000
|
|
106 15G-2 0.00000 -0.01228 0.00000 0.00000 0.00000
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.06159
|
|
108 15G-3 0.00000 0.00000 0.00000 0.06683 0.00000
|
|
109 15G+4 -0.02811 0.00000 -0.01487 0.00000 0.00000
|
|
110 15G-4 0.00000 0.04550 0.00000 0.00000 0.00000
|
|
111 3 H 1S 0.02142 0.00000 -0.04402 -0.04048 0.00000
|
|
112 2S 0.10521 0.00000 -0.45147 0.05484 0.00000
|
|
113 3S -0.49769 0.00000 3.29334 19.90245 0.00000
|
|
114 4S 1.29569 0.00000 0.03303 0.09349 0.00000
|
|
115 5PX 0.00000 -0.01376 0.00000 0.00000 0.01503
|
|
116 5PY -0.01860 0.00000 0.05259 0.03672 0.00000
|
|
117 5PZ -0.00102 0.00000 0.03568 0.01906 0.00000
|
|
118 6PX 0.00000 0.06429 0.00000 0.00000 -0.09016
|
|
119 6PY 0.10219 0.00000 -0.38736 -0.41357 0.00000
|
|
120 6PZ -0.00568 0.00000 -0.25836 -0.24001 0.00000
|
|
121 7PX 0.00000 -1.82359 0.00000 0.00000 -0.33437
|
|
122 7PY -2.12915 0.00000 -0.95641 -6.44451 0.00000
|
|
123 7PZ 0.91403 0.00000 -0.09565 -1.64966 0.00000
|
|
124 8D 0 0.01134 0.00000 0.00089 0.01885 0.00000
|
|
125 8D+1 0.00000 -0.00810 0.00000 0.00000 -0.00598
|
|
126 8D-1 -0.00298 0.00000 0.01105 0.00258 0.00000
|
|
127 8D+2 0.01724 0.00000 0.00311 0.00470 0.00000
|
|
128 8D-2 0.00000 -0.01379 0.00000 0.00000 -0.00241
|
|
129 9D 0 -0.16818 0.00000 -0.01943 -0.23716 0.00000
|
|
130 9D+1 0.00000 0.11260 0.00000 0.00000 0.13016
|
|
131 9D-1 0.03701 0.00000 0.14186 0.17480 0.00000
|
|
132 9D+2 -0.21413 0.00000 -0.17373 -0.29905 0.00000
|
|
133 9D-2 0.00000 0.20458 0.00000 0.00000 0.14498
|
|
134 10F 0 0.00980 0.00000 0.00952 0.00284 0.00000
|
|
135 10F+1 0.00000 0.00002 0.00000 0.00000 -0.00516
|
|
136 10F-1 0.01697 0.00000 -0.00776 0.01077 0.00000
|
|
137 10F+2 0.00875 0.00000 0.01806 0.01160 0.00000
|
|
138 10F-2 0.00000 -0.01839 0.00000 0.00000 -0.02872
|
|
139 10F+3 0.00000 0.01715 0.00000 0.00000 0.02218
|
|
140 10F-3 0.01869 0.00000 0.00962 0.00956 0.00000
|
|
141 4 H 1S 0.02142 0.00000 -0.04402 0.04048 0.00000
|
|
142 2S 0.10521 0.00000 -0.45147 -0.05484 0.00000
|
|
143 3S -0.49769 0.00000 3.29334 -19.90245 0.00000
|
|
144 4S 1.29569 0.00000 0.03303 -0.09349 0.00000
|
|
145 5PX 0.00000 0.01376 0.00000 0.00000 0.01503
|
|
146 5PY 0.01860 0.00000 -0.05259 0.03672 0.00000
|
|
147 5PZ -0.00102 0.00000 0.03568 -0.01906 0.00000
|
|
148 6PX 0.00000 -0.06429 0.00000 0.00000 -0.09016
|
|
149 6PY -0.10219 0.00000 0.38736 -0.41357 0.00000
|
|
150 6PZ -0.00568 0.00000 -0.25836 0.24001 0.00000
|
|
151 7PX 0.00000 1.82359 0.00000 0.00000 -0.33437
|
|
152 7PY 2.12915 0.00000 0.95641 -6.44451 0.00000
|
|
153 7PZ 0.91403 0.00000 -0.09565 1.64966 0.00000
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|
154 8D 0 0.01134 0.00000 0.00089 -0.01885 0.00000
|
|
155 8D+1 0.00000 0.00810 0.00000 0.00000 -0.00598
|
|
156 8D-1 0.00298 0.00000 -0.01105 0.00258 0.00000
|
|
157 8D+2 0.01724 0.00000 0.00311 -0.00470 0.00000
|
|
158 8D-2 0.00000 -0.01379 0.00000 0.00000 0.00241
|
|
159 9D 0 -0.16818 0.00000 -0.01943 0.23716 0.00000
|
|
160 9D+1 0.00000 -0.11260 0.00000 0.00000 0.13016
|
|
161 9D-1 -0.03701 0.00000 -0.14186 0.17480 0.00000
|
|
162 9D+2 -0.21413 0.00000 -0.17373 0.29905 0.00000
|
|
163 9D-2 0.00000 0.20458 0.00000 0.00000 -0.14498
|
|
164 10F 0 0.00980 0.00000 0.00952 -0.00284 0.00000
|
|
165 10F+1 0.00000 -0.00002 0.00000 0.00000 -0.00516
|
|
166 10F-1 -0.01697 0.00000 0.00776 0.01077 0.00000
|
|
167 10F+2 0.00875 0.00000 0.01806 -0.01160 0.00000
|
|
168 10F-2 0.00000 -0.01839 0.00000 0.00000 0.02872
|
|
169 10F+3 0.00000 -0.01715 0.00000 0.00000 0.02218
|
|
170 10F-3 -0.01869 0.00000 -0.00962 0.00956 0.00000
|
|
171 5 H 1S -0.02142 0.00000 -0.04402 0.04048 0.00000
|
|
172 2S -0.10521 0.00000 -0.45147 -0.05484 0.00000
|
|
173 3S 0.49769 0.00000 3.29334 -19.90245 0.00000
|
|
174 4S -1.29569 0.00000 0.03303 -0.09349 0.00000
|
|
175 5PX 0.00000 0.01376 0.00000 0.00000 0.01503
|
|
176 5PY 0.01860 0.00000 0.05259 -0.03672 0.00000
|
|
177 5PZ -0.00102 0.00000 -0.03568 0.01906 0.00000
|
|
178 6PX 0.00000 -0.06429 0.00000 0.00000 -0.09016
|
|
179 6PY -0.10219 0.00000 -0.38736 0.41357 0.00000
|
|
180 6PZ -0.00568 0.00000 0.25836 -0.24001 0.00000
|
|
181 7PX 0.00000 1.82359 0.00000 0.00000 -0.33437
|
|
182 7PY 2.12915 0.00000 -0.95641 6.44451 0.00000
|
|
183 7PZ 0.91403 0.00000 0.09565 -1.64966 0.00000
|
|
184 8D 0 -0.01134 0.00000 0.00089 -0.01885 0.00000
|
|
185 8D+1 0.00000 -0.00810 0.00000 0.00000 0.00598
|
|
186 8D-1 -0.00298 0.00000 -0.01105 0.00258 0.00000
|
|
187 8D+2 -0.01724 0.00000 0.00311 -0.00470 0.00000
|
|
188 8D-2 0.00000 0.01379 0.00000 0.00000 -0.00241
|
|
189 9D 0 0.16818 0.00000 -0.01943 0.23716 0.00000
|
|
190 9D+1 0.00000 0.11260 0.00000 0.00000 -0.13016
|
|
191 9D-1 0.03701 0.00000 -0.14186 0.17480 0.00000
|
|
192 9D+2 0.21413 0.00000 -0.17373 0.29905 0.00000
|
|
193 9D-2 0.00000 -0.20458 0.00000 0.00000 0.14498
|
|
194 10F 0 0.00980 0.00000 -0.00952 0.00284 0.00000
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|
195 10F+1 0.00000 -0.00002 0.00000 0.00000 -0.00516
|
|
196 10F-1 -0.01697 0.00000 -0.00776 -0.01077 0.00000
|
|
197 10F+2 0.00875 0.00000 -0.01806 0.01160 0.00000
|
|
198 10F-2 0.00000 -0.01839 0.00000 0.00000 0.02872
|
|
199 10F+3 0.00000 -0.01715 0.00000 0.00000 0.02218
|
|
200 10F-3 -0.01869 0.00000 0.00962 -0.00956 0.00000
|
|
201 6 H 1S -0.02142 0.00000 -0.04402 -0.04048 0.00000
|
|
202 2S -0.10521 0.00000 -0.45147 0.05484 0.00000
|
|
203 3S 0.49769 0.00000 3.29334 19.90245 0.00000
|
|
204 4S -1.29569 0.00000 0.03303 0.09349 0.00000
|
|
205 5PX 0.00000 -0.01376 0.00000 0.00000 0.01503
|
|
206 5PY -0.01860 0.00000 -0.05259 -0.03672 0.00000
|
|
207 5PZ -0.00102 0.00000 -0.03568 -0.01906 0.00000
|
|
208 6PX 0.00000 0.06429 0.00000 0.00000 -0.09016
|
|
209 6PY 0.10219 0.00000 0.38736 0.41357 0.00000
|
|
210 6PZ -0.00568 0.00000 0.25836 0.24001 0.00000
|
|
211 7PX 0.00000 -1.82359 0.00000 0.00000 -0.33437
|
|
212 7PY -2.12915 0.00000 0.95641 6.44451 0.00000
|
|
213 7PZ 0.91403 0.00000 0.09565 1.64966 0.00000
|
|
214 8D 0 -0.01134 0.00000 0.00089 0.01885 0.00000
|
|
215 8D+1 0.00000 0.00810 0.00000 0.00000 0.00598
|
|
216 8D-1 0.00298 0.00000 0.01105 0.00258 0.00000
|
|
217 8D+2 -0.01724 0.00000 0.00311 0.00470 0.00000
|
|
218 8D-2 0.00000 0.01379 0.00000 0.00000 0.00241
|
|
219 9D 0 0.16818 0.00000 -0.01943 -0.23716 0.00000
|
|
220 9D+1 0.00000 -0.11260 0.00000 0.00000 -0.13016
|
|
221 9D-1 -0.03701 0.00000 0.14186 0.17480 0.00000
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|
222 9D+2 0.21413 0.00000 -0.17373 -0.29905 0.00000
|
|
223 9D-2 0.00000 -0.20458 0.00000 0.00000 -0.14498
|
|
224 10F 0 0.00980 0.00000 -0.00952 -0.00284 0.00000
|
|
225 10F+1 0.00000 0.00002 0.00000 0.00000 -0.00516
|
|
226 10F-1 0.01697 0.00000 0.00776 -0.01077 0.00000
|
|
227 10F+2 0.00875 0.00000 -0.01806 -0.01160 0.00000
|
|
228 10F-2 0.00000 -0.01839 0.00000 0.00000 -0.02872
|
|
229 10F+3 0.00000 0.01715 0.00000 0.00000 0.02218
|
|
230 10F-3 0.01869 0.00000 -0.00962 -0.00956 0.00000
|
|
51 52 53 54 55
|
|
(B1U)--V (B2G)--V (B2U)--V (B3G)--V (AG)--V
|
|
Eigenvalues -- 1.67640 1.68633 1.71474 1.73451 1.74996
|
|
1 1 C 1S 0.00782 0.00000 0.00000 0.00000 -0.02382
|
|
2 2S -0.00820 0.00000 0.00000 0.00000 0.06706
|
|
3 3S -1.16567 0.00000 0.00000 0.00000 0.19932
|
|
4 4S 9.09854 0.00000 0.00000 0.00000 1.87674
|
|
5 5S 3.23290 0.00000 0.00000 0.00000 0.03943
|
|
6 6PX 0.00000 -0.12926 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.01528 0.07297 0.00000
|
|
8 6PZ -0.11839 0.00000 0.00000 0.00000 -0.02164
|
|
9 7PX 0.00000 -0.94303 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 -0.66729 -0.05073 0.00000
|
|
11 7PZ -0.17757 0.00000 0.00000 0.00000 -0.69815
|
|
12 8PX 0.00000 3.46062 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 1.09845 -3.44954 0.00000
|
|
14 8PZ 3.46484 0.00000 0.00000 0.00000 1.17890
|
|
15 9PX 0.00000 -0.07469 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 -0.76067 -7.69135 0.00000
|
|
17 9PZ -0.35589 0.00000 0.00000 0.00000 0.15462
|
|
18 10D 0 -0.01911 0.00000 0.00000 0.00000 -0.00128
|
|
19 10D+1 0.00000 0.02063 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.01137 0.00006 0.00000
|
|
21 10D+2 0.04956 0.00000 0.00000 0.00000 0.00942
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.10166 0.00000 0.00000 0.00000 0.30421
|
|
24 11D+1 0.00000 -0.12978 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.61808 -0.39273 0.00000
|
|
26 11D+2 -0.77492 0.00000 0.00000 0.00000 0.03301
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 1.74203 0.00000 0.00000 0.00000 -1.82881
|
|
29 12D+1 0.00000 -0.94774 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 1.27059 10.79992 0.00000
|
|
31 12D+2 0.88113 0.00000 0.00000 0.00000 -0.80085
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.02309 0.00000 0.00000 0.00000 0.02047
|
|
34 13F+1 0.00000 0.01410 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.00186 0.02504 0.00000
|
|
36 13F+2 -0.04755 0.00000 0.00000 0.00000 -0.00693
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 -0.01993 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.00629 0.01773 0.00000
|
|
40 14F 0 -0.31410 0.00000 0.00000 0.00000 -0.13183
|
|
41 14F+1 0.00000 0.40656 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 -0.40580 -1.10905 0.00000
|
|
43 14F+2 -0.73082 0.00000 0.00000 0.00000 0.09837
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 -0.26721 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.08547 0.15091 0.00000
|
|
47 15G 0 -0.07141 0.00000 0.00000 0.00000 -0.05634
|
|
48 15G+1 0.00000 -0.09745 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 -0.01611 0.03026 0.00000
|
|
50 15G+2 -0.07958 0.00000 0.00000 0.00000 -0.01281
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 -0.08796 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 -0.02929 0.01382 0.00000
|
|
54 15G+4 0.00330 0.00000 0.00000 0.00000 0.00729
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 C 1S -0.00782 0.00000 0.00000 0.00000 -0.02382
|
|
57 2S 0.00820 0.00000 0.00000 0.00000 0.06706
|
|
58 3S 1.16567 0.00000 0.00000 0.00000 0.19932
|
|
59 4S -9.09854 0.00000 0.00000 0.00000 1.87674
|
|
60 5S -3.23290 0.00000 0.00000 0.00000 0.03943
|
|
61 6PX 0.00000 0.12926 0.00000 0.00000 0.00000
|
|
62 6PY 0.00000 0.00000 0.01528 -0.07297 0.00000
|
|
63 6PZ -0.11839 0.00000 0.00000 0.00000 0.02164
|
|
64 7PX 0.00000 0.94303 0.00000 0.00000 0.00000
|
|
65 7PY 0.00000 0.00000 -0.66729 0.05073 0.00000
|
|
66 7PZ -0.17757 0.00000 0.00000 0.00000 0.69815
|
|
67 8PX 0.00000 -3.46062 0.00000 0.00000 0.00000
|
|
68 8PY 0.00000 0.00000 1.09845 3.44954 0.00000
|
|
69 8PZ 3.46484 0.00000 0.00000 0.00000 -1.17890
|
|
70 9PX 0.00000 0.07469 0.00000 0.00000 0.00000
|
|
71 9PY 0.00000 0.00000 -0.76067 7.69135 0.00000
|
|
72 9PZ -0.35589 0.00000 0.00000 0.00000 -0.15462
|
|
73 10D 0 0.01911 0.00000 0.00000 0.00000 -0.00128
|
|
74 10D+1 0.00000 0.02063 0.00000 0.00000 0.00000
|
|
75 10D-1 0.00000 0.00000 -0.01137 0.00006 0.00000
|
|
76 10D+2 -0.04956 0.00000 0.00000 0.00000 0.00942
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 11D 0 -0.10166 0.00000 0.00000 0.00000 0.30421
|
|
79 11D+1 0.00000 -0.12978 0.00000 0.00000 0.00000
|
|
80 11D-1 0.00000 0.00000 0.61808 -0.39273 0.00000
|
|
81 11D+2 0.77492 0.00000 0.00000 0.00000 0.03301
|
|
82 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 12D 0 -1.74203 0.00000 0.00000 0.00000 -1.82881
|
|
84 12D+1 0.00000 -0.94774 0.00000 0.00000 0.00000
|
|
85 12D-1 0.00000 0.00000 -1.27059 10.79992 0.00000
|
|
86 12D+2 -0.88113 0.00000 0.00000 0.00000 -0.80085
|
|
87 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 13F 0 -0.02309 0.00000 0.00000 0.00000 -0.02047
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|
89 13F+1 0.00000 -0.01410 0.00000 0.00000 0.00000
|
|
90 13F-1 0.00000 0.00000 -0.00186 -0.02504 0.00000
|
|
91 13F+2 -0.04755 0.00000 0.00000 0.00000 0.00693
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 13F+3 0.00000 0.01993 0.00000 0.00000 0.00000
|
|
94 13F-3 0.00000 0.00000 -0.00629 -0.01773 0.00000
|
|
95 14F 0 -0.31410 0.00000 0.00000 0.00000 0.13183
|
|
96 14F+1 0.00000 -0.40656 0.00000 0.00000 0.00000
|
|
97 14F-1 0.00000 0.00000 -0.40580 1.10905 0.00000
|
|
98 14F+2 -0.73082 0.00000 0.00000 0.00000 -0.09837
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 14F+3 0.00000 0.26721 0.00000 0.00000 0.00000
|
|
101 14F-3 0.00000 0.00000 0.08547 -0.15091 0.00000
|
|
102 15G 0 0.07141 0.00000 0.00000 0.00000 -0.05634
|
|
103 15G+1 0.00000 -0.09745 0.00000 0.00000 0.00000
|
|
104 15G-1 0.00000 0.00000 0.01611 0.03026 0.00000
|
|
105 15G+2 0.07958 0.00000 0.00000 0.00000 -0.01281
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 15G+3 0.00000 -0.08796 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00000 0.02929 0.01382 0.00000
|
|
109 15G+4 -0.00330 0.00000 0.00000 0.00000 0.00729
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 3 H 1S 0.05592 0.00000 -0.00718 -0.03434 -0.00362
|
|
112 2S 0.16381 0.00000 -0.57794 -0.51143 -0.38194
|
|
113 3S -4.66460 0.00000 0.51726 -4.01710 -0.56897
|
|
114 4S 0.03897 0.00000 0.45013 2.71502 -0.10064
|
|
115 5PX 0.00000 0.02023 0.00000 0.00000 0.00000
|
|
116 5PY -0.06383 0.00000 0.03387 0.06061 0.00982
|
|
117 5PZ -0.02096 0.00000 -0.00515 0.01137 0.01154
|
|
118 6PX 0.00000 -0.12873 0.00000 0.00000 0.00000
|
|
119 6PY 0.62778 0.00000 -0.16456 -0.48815 0.00181
|
|
120 6PZ 0.31552 0.00000 0.05519 -0.04675 -0.02657
|
|
121 7PX 0.00000 -0.43266 0.00000 0.00000 0.00000
|
|
122 7PY 2.35537 0.00000 -0.25535 1.72176 -0.24433
|
|
123 7PZ 0.06685 0.00000 -0.59502 -0.85498 0.66502
|
|
124 8D 0 -0.01638 0.00000 0.01795 -0.01367 0.01482
|
|
125 8D+1 0.00000 0.00646 0.00000 0.00000 0.00000
|
|
126 8D-1 -0.01665 0.00000 -0.01213 0.00173 -0.00743
|
|
127 8D+2 0.00364 0.00000 -0.00620 -0.00814 -0.00742
|
|
128 8D-2 0.00000 -0.01464 0.00000 0.00000 0.00000
|
|
129 9D 0 0.28794 0.00000 -0.26257 -0.03189 -0.04804
|
|
130 9D+1 0.00000 0.07438 0.00000 0.00000 0.00000
|
|
131 9D-1 -0.17924 0.00000 0.15926 0.08196 0.08567
|
|
132 9D+2 0.30809 0.00000 -0.13903 -0.17557 0.05709
|
|
133 9D-2 0.00000 0.28976 0.00000 0.00000 0.00000
|
|
134 10F 0 -0.03161 0.00000 0.01866 -0.00001 -0.00251
|
|
135 10F+1 0.00000 -0.00875 0.00000 0.00000 0.00000
|
|
136 10F-1 -0.01324 0.00000 0.01390 0.01416 -0.02045
|
|
137 10F+2 -0.02085 0.00000 0.03355 0.01578 0.01485
|
|
138 10F-2 0.00000 -0.02971 0.00000 0.00000 0.00000
|
|
139 10F+3 0.00000 0.03247 0.00000 0.00000 0.00000
|
|
140 10F-3 -0.02328 0.00000 0.03347 0.02242 0.00760
|
|
141 4 H 1S 0.05592 0.00000 0.00718 0.03434 -0.00362
|
|
142 2S 0.16381 0.00000 0.57794 0.51143 -0.38194
|
|
143 3S -4.66460 0.00000 -0.51726 4.01710 -0.56897
|
|
144 4S 0.03897 0.00000 -0.45013 -2.71502 -0.10064
|
|
145 5PX 0.00000 0.02023 0.00000 0.00000 0.00000
|
|
146 5PY 0.06383 0.00000 0.03387 0.06061 -0.00982
|
|
147 5PZ -0.02096 0.00000 0.00515 -0.01137 0.01154
|
|
148 6PX 0.00000 -0.12873 0.00000 0.00000 0.00000
|
|
149 6PY -0.62778 0.00000 -0.16456 -0.48815 -0.00181
|
|
150 6PZ 0.31552 0.00000 -0.05519 0.04675 -0.02657
|
|
151 7PX 0.00000 -0.43266 0.00000 0.00000 0.00000
|
|
152 7PY -2.35537 0.00000 -0.25535 1.72176 0.24433
|
|
153 7PZ 0.06685 0.00000 0.59502 0.85498 0.66502
|
|
154 8D 0 -0.01638 0.00000 -0.01795 0.01367 0.01482
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|
155 8D+1 0.00000 0.00646 0.00000 0.00000 0.00000
|
|
156 8D-1 0.01665 0.00000 -0.01213 0.00173 0.00743
|
|
157 8D+2 0.00364 0.00000 0.00620 0.00814 -0.00742
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|
158 8D-2 0.00000 0.01464 0.00000 0.00000 0.00000
|
|
159 9D 0 0.28794 0.00000 0.26257 0.03189 -0.04804
|
|
160 9D+1 0.00000 0.07438 0.00000 0.00000 0.00000
|
|
161 9D-1 0.17924 0.00000 0.15926 0.08196 -0.08567
|
|
162 9D+2 0.30809 0.00000 0.13903 0.17557 0.05709
|
|
163 9D-2 0.00000 -0.28976 0.00000 0.00000 0.00000
|
|
164 10F 0 -0.03161 0.00000 -0.01866 0.00001 -0.00251
|
|
165 10F+1 0.00000 -0.00875 0.00000 0.00000 0.00000
|
|
166 10F-1 0.01324 0.00000 0.01390 0.01416 0.02045
|
|
167 10F+2 -0.02085 0.00000 -0.03355 -0.01578 0.01485
|
|
168 10F-2 0.00000 0.02971 0.00000 0.00000 0.00000
|
|
169 10F+3 0.00000 0.03247 0.00000 0.00000 0.00000
|
|
170 10F-3 0.02328 0.00000 0.03347 0.02242 -0.00760
|
|
171 5 H 1S -0.05592 0.00000 -0.00718 0.03434 -0.00362
|
|
172 2S -0.16381 0.00000 -0.57794 0.51143 -0.38194
|
|
173 3S 4.66460 0.00000 0.51726 4.01710 -0.56897
|
|
174 4S -0.03897 0.00000 0.45013 -2.71502 -0.10064
|
|
175 5PX 0.00000 -0.02023 0.00000 0.00000 0.00000
|
|
176 5PY 0.06383 0.00000 0.03387 -0.06061 0.00982
|
|
177 5PZ -0.02096 0.00000 0.00515 0.01137 -0.01154
|
|
178 6PX 0.00000 0.12873 0.00000 0.00000 0.00000
|
|
179 6PY -0.62778 0.00000 -0.16456 0.48815 0.00181
|
|
180 6PZ 0.31552 0.00000 -0.05519 -0.04675 0.02657
|
|
181 7PX 0.00000 0.43266 0.00000 0.00000 0.00000
|
|
182 7PY -2.35537 0.00000 -0.25535 -1.72176 -0.24433
|
|
183 7PZ 0.06685 0.00000 0.59502 -0.85498 -0.66502
|
|
184 8D 0 0.01638 0.00000 0.01795 0.01367 0.01482
|
|
185 8D+1 0.00000 0.00646 0.00000 0.00000 0.00000
|
|
186 8D-1 -0.01665 0.00000 0.01213 0.00173 0.00743
|
|
187 8D+2 -0.00364 0.00000 -0.00620 0.00814 -0.00742
|
|
188 8D-2 0.00000 0.01464 0.00000 0.00000 0.00000
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|
189 9D 0 -0.28794 0.00000 -0.26257 0.03189 -0.04804
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|
190 9D+1 0.00000 0.07438 0.00000 0.00000 0.00000
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|
191 9D-1 -0.17924 0.00000 -0.15926 0.08196 -0.08567
|
|
192 9D+2 -0.30809 0.00000 -0.13903 0.17557 0.05709
|
|
193 9D-2 0.00000 -0.28976 0.00000 0.00000 0.00000
|
|
194 10F 0 -0.03161 0.00000 -0.01866 -0.00001 0.00251
|
|
195 10F+1 0.00000 0.00875 0.00000 0.00000 0.00000
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|
196 10F-1 0.01324 0.00000 0.01390 -0.01416 -0.02045
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|
197 10F+2 -0.02085 0.00000 -0.03355 0.01578 -0.01485
|
|
198 10F-2 0.00000 -0.02971 0.00000 0.00000 0.00000
|
|
199 10F+3 0.00000 -0.03247 0.00000 0.00000 0.00000
|
|
200 10F-3 0.02328 0.00000 0.03347 -0.02242 0.00760
|
|
201 6 H 1S -0.05592 0.00000 0.00718 -0.03434 -0.00362
|
|
202 2S -0.16381 0.00000 0.57794 -0.51143 -0.38194
|
|
203 3S 4.66460 0.00000 -0.51726 -4.01710 -0.56897
|
|
204 4S -0.03897 0.00000 -0.45013 2.71502 -0.10064
|
|
205 5PX 0.00000 -0.02023 0.00000 0.00000 0.00000
|
|
206 5PY -0.06383 0.00000 0.03387 -0.06061 -0.00982
|
|
207 5PZ -0.02096 0.00000 -0.00515 -0.01137 -0.01154
|
|
208 6PX 0.00000 0.12873 0.00000 0.00000 0.00000
|
|
209 6PY 0.62778 0.00000 -0.16456 0.48815 -0.00181
|
|
210 6PZ 0.31552 0.00000 0.05519 0.04675 0.02657
|
|
211 7PX 0.00000 0.43266 0.00000 0.00000 0.00000
|
|
212 7PY 2.35537 0.00000 -0.25535 -1.72176 0.24433
|
|
213 7PZ 0.06685 0.00000 -0.59502 0.85498 -0.66502
|
|
214 8D 0 0.01638 0.00000 -0.01795 -0.01367 0.01482
|
|
215 8D+1 0.00000 0.00646 0.00000 0.00000 0.00000
|
|
216 8D-1 0.01665 0.00000 0.01213 0.00173 -0.00743
|
|
217 8D+2 -0.00364 0.00000 0.00620 -0.00814 -0.00742
|
|
218 8D-2 0.00000 -0.01464 0.00000 0.00000 0.00000
|
|
219 9D 0 -0.28794 0.00000 0.26257 -0.03189 -0.04804
|
|
220 9D+1 0.00000 0.07438 0.00000 0.00000 0.00000
|
|
221 9D-1 0.17924 0.00000 -0.15926 0.08196 0.08567
|
|
222 9D+2 -0.30809 0.00000 0.13903 -0.17557 0.05709
|
|
223 9D-2 0.00000 0.28976 0.00000 0.00000 0.00000
|
|
224 10F 0 -0.03161 0.00000 0.01866 0.00001 0.00251
|
|
225 10F+1 0.00000 0.00875 0.00000 0.00000 0.00000
|
|
226 10F-1 -0.01324 0.00000 0.01390 -0.01416 0.02045
|
|
227 10F+2 -0.02085 0.00000 0.03355 -0.01578 -0.01485
|
|
228 10F-2 0.00000 0.02971 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 -0.03247 0.00000 0.00000 0.00000
|
|
230 10F-3 -0.02328 0.00000 0.03347 -0.02242 -0.00760
|
|
56 57 58 59 60
|
|
(B2U)--V (B1G)--V (B3U)--V (AG)--V (B2U)--V
|
|
Eigenvalues -- 1.75421 1.85270 1.87155 1.93100 1.98162
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.01068 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.03937 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.98047 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 3.83881 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 1.75782 0.00000
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|
6 6PX 0.00000 0.00000 0.04031 0.00000 0.00000
|
|
7 6PY -0.16214 0.00000 0.00000 0.00000 -0.02682
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.00617 0.00000
|
|
9 7PX 0.00000 0.00000 0.15290 0.00000 0.00000
|
|
10 7PY -0.25201 0.00000 0.00000 0.00000 -0.66589
|
|
11 7PZ 0.00000 0.00000 0.00000 -0.34049 0.00000
|
|
12 8PX 0.00000 0.00000 -0.29354 0.00000 0.00000
|
|
13 8PY 6.64414 0.00000 0.00000 0.00000 3.31664
|
|
14 8PZ 0.00000 0.00000 0.00000 1.69104 0.00000
|
|
15 9PX 0.00000 0.00000 0.10931 0.00000 0.00000
|
|
16 9PY 0.83032 0.00000 0.00000 0.00000 0.86144
|
|
17 9PZ 0.00000 0.00000 0.00000 0.93851 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.01818 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.02219 0.00000 0.00000
|
|
20 10D-1 -0.03736 0.00000 0.00000 0.00000 -0.05319
|
|
21 10D+2 0.00000 0.00000 0.00000 0.05333 0.00000
|
|
22 10D-2 0.00000 0.00454 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.04832 0.00000
|
|
24 11D+1 0.00000 0.00000 0.68962 0.00000 0.00000
|
|
25 11D-1 0.70858 0.00000 0.00000 0.00000 -0.26661
|
|
26 11D+2 0.00000 0.00000 0.00000 0.08288 0.00000
|
|
27 11D-2 0.00000 -0.43010 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 -1.35129 0.00000
|
|
29 12D+1 0.00000 0.00000 -0.48082 0.00000 0.00000
|
|
30 12D-1 1.00368 0.00000 0.00000 0.00000 2.31964
|
|
31 12D+2 0.00000 0.00000 0.00000 -1.67765 0.00000
|
|
32 12D-2 0.00000 0.82398 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 -0.00755 0.00000
|
|
34 13F+1 0.00000 0.00000 -0.00685 0.00000 0.00000
|
|
35 13F-1 0.03284 0.00000 0.00000 0.00000 -0.01460
|
|
36 13F+2 0.00000 0.00000 0.00000 0.04054 0.00000
|
|
37 13F-2 0.00000 -0.01522 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.01172 0.00000 0.00000
|
|
39 13F-3 -0.06477 0.00000 0.00000 0.00000 0.04955
|
|
40 14F 0 0.00000 0.00000 0.00000 -0.26625 0.00000
|
|
41 14F+1 0.00000 0.00000 -0.00919 0.00000 0.00000
|
|
42 14F-1 -0.46536 0.00000 0.00000 0.00000 0.08145
|
|
43 14F+2 0.00000 0.00000 0.00000 -0.88903 0.00000
|
|
44 14F-2 0.00000 0.44357 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 -0.08837 0.00000 0.00000
|
|
46 14F-3 -0.22419 0.00000 0.00000 0.00000 -0.78518
|
|
47 15G 0 0.00000 0.00000 0.00000 -0.05640 0.00000
|
|
48 15G+1 0.00000 0.00000 -0.03455 0.00000 0.00000
|
|
49 15G-1 -0.08542 0.00000 0.00000 0.00000 -0.03557
|
|
50 15G+2 0.00000 0.00000 0.00000 -0.06299 0.00000
|
|
51 15G-2 0.00000 0.04215 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.01783 0.00000 0.00000
|
|
53 15G-3 -0.05625 0.00000 0.00000 0.00000 -0.09429
|
|
54 15G+4 0.00000 0.00000 0.00000 0.06176 0.00000
|
|
55 15G-4 0.00000 -0.05469 0.00000 0.00000 0.00000
|
|
56 2 C 1S 0.00000 0.00000 0.00000 -0.01068 0.00000
|
|
57 2S 0.00000 0.00000 0.00000 -0.03937 0.00000
|
|
58 3S 0.00000 0.00000 0.00000 -0.98047 0.00000
|
|
59 4S 0.00000 0.00000 0.00000 3.83881 0.00000
|
|
60 5S 0.00000 0.00000 0.00000 1.75782 0.00000
|
|
61 6PX 0.00000 0.00000 0.04031 0.00000 0.00000
|
|
62 6PY -0.16214 0.00000 0.00000 0.00000 -0.02682
|
|
63 6PZ 0.00000 0.00000 0.00000 0.00617 0.00000
|
|
64 7PX 0.00000 0.00000 0.15290 0.00000 0.00000
|
|
65 7PY -0.25201 0.00000 0.00000 0.00000 -0.66589
|
|
66 7PZ 0.00000 0.00000 0.00000 0.34049 0.00000
|
|
67 8PX 0.00000 0.00000 -0.29354 0.00000 0.00000
|
|
68 8PY 6.64414 0.00000 0.00000 0.00000 3.31664
|
|
69 8PZ 0.00000 0.00000 0.00000 -1.69104 0.00000
|
|
70 9PX 0.00000 0.00000 0.10931 0.00000 0.00000
|
|
71 9PY 0.83032 0.00000 0.00000 0.00000 0.86144
|
|
72 9PZ 0.00000 0.00000 0.00000 -0.93851 0.00000
|
|
73 10D 0 0.00000 0.00000 0.00000 0.01818 0.00000
|
|
74 10D+1 0.00000 0.00000 0.02219 0.00000 0.00000
|
|
75 10D-1 0.03736 0.00000 0.00000 0.00000 0.05319
|
|
76 10D+2 0.00000 0.00000 0.00000 0.05333 0.00000
|
|
77 10D-2 0.00000 0.00454 0.00000 0.00000 0.00000
|
|
78 11D 0 0.00000 0.00000 0.00000 0.04832 0.00000
|
|
79 11D+1 0.00000 0.00000 -0.68962 0.00000 0.00000
|
|
80 11D-1 -0.70858 0.00000 0.00000 0.00000 0.26661
|
|
81 11D+2 0.00000 0.00000 0.00000 0.08288 0.00000
|
|
82 11D-2 0.00000 -0.43010 0.00000 0.00000 0.00000
|
|
83 12D 0 0.00000 0.00000 0.00000 -1.35129 0.00000
|
|
84 12D+1 0.00000 0.00000 0.48082 0.00000 0.00000
|
|
85 12D-1 -1.00368 0.00000 0.00000 0.00000 -2.31964
|
|
86 12D+2 0.00000 0.00000 0.00000 -1.67765 0.00000
|
|
87 12D-2 0.00000 0.82398 0.00000 0.00000 0.00000
|
|
88 13F 0 0.00000 0.00000 0.00000 0.00755 0.00000
|
|
89 13F+1 0.00000 0.00000 -0.00685 0.00000 0.00000
|
|
90 13F-1 0.03284 0.00000 0.00000 0.00000 -0.01460
|
|
91 13F+2 0.00000 0.00000 0.00000 -0.04054 0.00000
|
|
92 13F-2 0.00000 0.01522 0.00000 0.00000 0.00000
|
|
93 13F+3 0.00000 0.00000 0.01172 0.00000 0.00000
|
|
94 13F-3 -0.06477 0.00000 0.00000 0.00000 0.04955
|
|
95 14F 0 0.00000 0.00000 0.00000 0.26625 0.00000
|
|
96 14F+1 0.00000 0.00000 -0.00919 0.00000 0.00000
|
|
97 14F-1 -0.46536 0.00000 0.00000 0.00000 0.08145
|
|
98 14F+2 0.00000 0.00000 0.00000 0.88903 0.00000
|
|
99 14F-2 0.00000 -0.44357 0.00000 0.00000 0.00000
|
|
100 14F+3 0.00000 0.00000 -0.08837 0.00000 0.00000
|
|
101 14F-3 -0.22419 0.00000 0.00000 0.00000 -0.78518
|
|
102 15G 0 0.00000 0.00000 0.00000 -0.05640 0.00000
|
|
103 15G+1 0.00000 0.00000 0.03455 0.00000 0.00000
|
|
104 15G-1 0.08542 0.00000 0.00000 0.00000 0.03557
|
|
105 15G+2 0.00000 0.00000 0.00000 -0.06299 0.00000
|
|
106 15G-2 0.00000 0.04215 0.00000 0.00000 0.00000
|
|
107 15G+3 0.00000 0.00000 -0.01783 0.00000 0.00000
|
|
108 15G-3 0.05625 0.00000 0.00000 0.00000 0.09429
|
|
109 15G+4 0.00000 0.00000 0.00000 0.06176 0.00000
|
|
110 15G-4 0.00000 -0.05469 0.00000 0.00000 0.00000
|
|
111 3 H 1S 0.03872 0.00000 0.00000 0.04056 0.03177
|
|
112 2S 0.35055 0.00000 0.00000 -0.74177 -0.66384
|
|
113 3S -6.25292 0.00000 0.00000 -2.26111 -2.36311
|
|
114 4S -0.13177 0.00000 0.00000 -0.28255 -0.21645
|
|
115 5PX 0.00000 0.05357 -0.02753 0.00000 0.00000
|
|
116 5PY -0.04476 0.00000 0.00000 -0.00321 -0.01012
|
|
117 5PZ -0.04735 0.00000 0.00000 -0.02630 -0.00080
|
|
118 6PX 0.00000 -0.37089 0.19176 0.00000 0.00000
|
|
119 6PY 0.43280 0.00000 0.00000 0.36704 0.37462
|
|
120 6PZ 0.40842 0.00000 0.00000 0.37423 0.20882
|
|
121 7PX 0.00000 -0.31718 -0.12182 0.00000 0.00000
|
|
122 7PY 1.75502 0.00000 0.00000 -0.09059 -0.00380
|
|
123 7PZ 1.71899 0.00000 0.00000 0.45880 -0.13690
|
|
124 8D 0 0.01221 0.00000 0.00000 0.01750 -0.00663
|
|
125 8D+1 0.00000 -0.00815 0.01622 0.00000 0.00000
|
|
126 8D-1 -0.00819 0.00000 0.00000 -0.01796 -0.02345
|
|
127 8D+2 0.00839 0.00000 0.00000 0.02186 0.01934
|
|
128 8D-2 0.00000 -0.01481 0.00552 0.00000 0.00000
|
|
129 9D 0 -0.19082 0.00000 0.00000 -0.09396 -0.03430
|
|
130 9D+1 0.00000 0.12911 -0.09967 0.00000 0.00000
|
|
131 9D-1 -0.37701 0.00000 0.00000 0.03369 0.11845
|
|
132 9D+2 0.11057 0.00000 0.00000 -0.06516 -0.13380
|
|
133 9D-2 0.00000 0.23811 -0.04130 0.00000 0.00000
|
|
134 10F 0 -0.01574 0.00000 0.00000 0.00809 0.02615
|
|
135 10F+1 0.00000 0.00370 -0.00454 0.00000 0.00000
|
|
136 10F-1 0.03288 0.00000 0.00000 -0.01422 0.00954
|
|
137 10F+2 -0.03041 0.00000 0.00000 0.01917 0.02956
|
|
138 10F-2 0.00000 -0.00324 -0.01094 0.00000 0.00000
|
|
139 10F+3 0.00000 0.00967 0.00652 0.00000 0.00000
|
|
140 10F-3 -0.00106 0.00000 0.00000 0.01107 0.01400
|
|
141 4 H 1S -0.03872 0.00000 0.00000 0.04056 -0.03177
|
|
142 2S -0.35055 0.00000 0.00000 -0.74177 0.66384
|
|
143 3S 6.25292 0.00000 0.00000 -2.26111 2.36311
|
|
144 4S 0.13177 0.00000 0.00000 -0.28255 0.21645
|
|
145 5PX 0.00000 -0.05357 -0.02753 0.00000 0.00000
|
|
146 5PY -0.04476 0.00000 0.00000 0.00321 -0.01012
|
|
147 5PZ 0.04735 0.00000 0.00000 -0.02630 0.00080
|
|
148 6PX 0.00000 0.37089 0.19176 0.00000 0.00000
|
|
149 6PY 0.43280 0.00000 0.00000 -0.36704 0.37462
|
|
150 6PZ -0.40842 0.00000 0.00000 0.37423 -0.20882
|
|
151 7PX 0.00000 0.31718 -0.12182 0.00000 0.00000
|
|
152 7PY 1.75502 0.00000 0.00000 0.09059 -0.00380
|
|
153 7PZ -1.71899 0.00000 0.00000 0.45880 0.13690
|
|
154 8D 0 -0.01221 0.00000 0.00000 0.01750 0.00663
|
|
155 8D+1 0.00000 0.00815 0.01622 0.00000 0.00000
|
|
156 8D-1 -0.00819 0.00000 0.00000 0.01796 -0.02345
|
|
157 8D+2 -0.00839 0.00000 0.00000 0.02186 -0.01934
|
|
158 8D-2 0.00000 -0.01481 -0.00552 0.00000 0.00000
|
|
159 9D 0 0.19082 0.00000 0.00000 -0.09396 0.03430
|
|
160 9D+1 0.00000 -0.12911 -0.09967 0.00000 0.00000
|
|
161 9D-1 -0.37701 0.00000 0.00000 -0.03369 0.11845
|
|
162 9D+2 -0.11057 0.00000 0.00000 -0.06516 0.13380
|
|
163 9D-2 0.00000 0.23811 0.04130 0.00000 0.00000
|
|
164 10F 0 0.01574 0.00000 0.00000 0.00809 -0.02615
|
|
165 10F+1 0.00000 -0.00370 -0.00454 0.00000 0.00000
|
|
166 10F-1 0.03288 0.00000 0.00000 0.01422 0.00954
|
|
167 10F+2 0.03041 0.00000 0.00000 0.01917 -0.02956
|
|
168 10F-2 0.00000 -0.00324 0.01094 0.00000 0.00000
|
|
169 10F+3 0.00000 -0.00967 0.00652 0.00000 0.00000
|
|
170 10F-3 -0.00106 0.00000 0.00000 -0.01107 0.01400
|
|
171 5 H 1S 0.03872 0.00000 0.00000 0.04056 0.03177
|
|
172 2S 0.35055 0.00000 0.00000 -0.74177 -0.66384
|
|
173 3S -6.25292 0.00000 0.00000 -2.26111 -2.36311
|
|
174 4S -0.13177 0.00000 0.00000 -0.28255 -0.21645
|
|
175 5PX 0.00000 0.05357 -0.02753 0.00000 0.00000
|
|
176 5PY -0.04476 0.00000 0.00000 -0.00321 -0.01012
|
|
177 5PZ 0.04735 0.00000 0.00000 0.02630 0.00080
|
|
178 6PX 0.00000 -0.37089 0.19176 0.00000 0.00000
|
|
179 6PY 0.43280 0.00000 0.00000 0.36704 0.37462
|
|
180 6PZ -0.40842 0.00000 0.00000 -0.37423 -0.20882
|
|
181 7PX 0.00000 -0.31718 -0.12182 0.00000 0.00000
|
|
182 7PY 1.75502 0.00000 0.00000 -0.09059 -0.00380
|
|
183 7PZ -1.71899 0.00000 0.00000 -0.45880 0.13690
|
|
184 8D 0 0.01221 0.00000 0.00000 0.01750 -0.00663
|
|
185 8D+1 0.00000 0.00815 -0.01622 0.00000 0.00000
|
|
186 8D-1 0.00819 0.00000 0.00000 0.01796 0.02345
|
|
187 8D+2 0.00839 0.00000 0.00000 0.02186 0.01934
|
|
188 8D-2 0.00000 -0.01481 0.00552 0.00000 0.00000
|
|
189 9D 0 -0.19082 0.00000 0.00000 -0.09396 -0.03430
|
|
190 9D+1 0.00000 -0.12911 0.09967 0.00000 0.00000
|
|
191 9D-1 0.37701 0.00000 0.00000 -0.03369 -0.11845
|
|
192 9D+2 0.11057 0.00000 0.00000 -0.06516 -0.13380
|
|
193 9D-2 0.00000 0.23811 -0.04130 0.00000 0.00000
|
|
194 10F 0 0.01574 0.00000 0.00000 -0.00809 -0.02615
|
|
195 10F+1 0.00000 0.00370 -0.00454 0.00000 0.00000
|
|
196 10F-1 0.03288 0.00000 0.00000 -0.01422 0.00954
|
|
197 10F+2 0.03041 0.00000 0.00000 -0.01917 -0.02956
|
|
198 10F-2 0.00000 0.00324 0.01094 0.00000 0.00000
|
|
199 10F+3 0.00000 0.00967 0.00652 0.00000 0.00000
|
|
200 10F-3 -0.00106 0.00000 0.00000 0.01107 0.01400
|
|
201 6 H 1S -0.03872 0.00000 0.00000 0.04056 -0.03177
|
|
202 2S -0.35055 0.00000 0.00000 -0.74177 0.66384
|
|
203 3S 6.25292 0.00000 0.00000 -2.26111 2.36311
|
|
204 4S 0.13177 0.00000 0.00000 -0.28255 0.21645
|
|
205 5PX 0.00000 -0.05357 -0.02753 0.00000 0.00000
|
|
206 5PY -0.04476 0.00000 0.00000 0.00321 -0.01012
|
|
207 5PZ -0.04735 0.00000 0.00000 0.02630 -0.00080
|
|
208 6PX 0.00000 0.37089 0.19176 0.00000 0.00000
|
|
209 6PY 0.43280 0.00000 0.00000 -0.36704 0.37462
|
|
210 6PZ 0.40842 0.00000 0.00000 -0.37423 0.20882
|
|
211 7PX 0.00000 0.31718 -0.12182 0.00000 0.00000
|
|
212 7PY 1.75502 0.00000 0.00000 0.09059 -0.00380
|
|
213 7PZ 1.71899 0.00000 0.00000 -0.45880 -0.13690
|
|
214 8D 0 -0.01221 0.00000 0.00000 0.01750 0.00663
|
|
215 8D+1 0.00000 -0.00815 -0.01622 0.00000 0.00000
|
|
216 8D-1 0.00819 0.00000 0.00000 -0.01796 0.02345
|
|
217 8D+2 -0.00839 0.00000 0.00000 0.02186 -0.01934
|
|
218 8D-2 0.00000 -0.01481 -0.00552 0.00000 0.00000
|
|
219 9D 0 0.19082 0.00000 0.00000 -0.09396 0.03430
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|
220 9D+1 0.00000 0.12911 0.09967 0.00000 0.00000
|
|
221 9D-1 0.37701 0.00000 0.00000 0.03369 -0.11845
|
|
222 9D+2 -0.11057 0.00000 0.00000 -0.06516 0.13380
|
|
223 9D-2 0.00000 0.23811 0.04130 0.00000 0.00000
|
|
224 10F 0 -0.01574 0.00000 0.00000 -0.00809 0.02615
|
|
225 10F+1 0.00000 -0.00370 -0.00454 0.00000 0.00000
|
|
226 10F-1 0.03288 0.00000 0.00000 0.01422 0.00954
|
|
227 10F+2 -0.03041 0.00000 0.00000 -0.01917 0.02956
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|
228 10F-2 0.00000 0.00324 -0.01094 0.00000 0.00000
|
|
229 10F+3 0.00000 -0.00967 0.00652 0.00000 0.00000
|
|
230 10F-3 -0.00106 0.00000 0.00000 -0.01107 0.01400
|
|
61 62 63 64 65
|
|
(B1U)--V (B3U)--V (B3G)--V (AU)--V (AG)--V
|
|
Eigenvalues -- 1.99315 2.00585 2.03333 2.04475 2.04802
|
|
1 1 C 1S -0.02050 0.00000 0.00000 0.00000 0.04389
|
|
2 2S 0.05162 0.00000 0.00000 0.00000 -0.02306
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|
3 3S 1.62149 0.00000 0.00000 0.00000 0.21532
|
|
4 4S -12.25252 0.00000 0.00000 0.00000 3.73843
|
|
5 5S -8.67677 0.00000 0.00000 0.00000 -0.73403
|
|
6 6PX 0.00000 -0.03223 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 -0.09969 0.00000 0.00000
|
|
8 6PZ -0.16454 0.00000 0.00000 0.00000 0.02439
|
|
9 7PX 0.00000 -0.17070 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 -0.64095 0.00000 0.00000
|
|
11 7PZ -0.80065 0.00000 0.00000 0.00000 -0.80586
|
|
12 8PX 0.00000 1.43360 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 8.22736 0.00000 0.00000
|
|
14 8PZ 16.18303 0.00000 0.00000 0.00000 1.85273
|
|
15 9PX 0.00000 0.17935 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 2.52012 0.00000 0.00000
|
|
17 9PZ 4.93157 0.00000 0.00000 0.00000 1.26752
|
|
18 10D 0 0.11627 0.00000 0.00000 0.00000 0.04011
|
|
19 10D+1 0.00000 -0.01574 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.08336 0.00000 0.00000
|
|
21 10D+2 -0.00061 0.00000 0.00000 0.00000 -0.00554
|
|
22 10D-2 0.00000 0.00000 0.00000 0.04346 0.00000
|
|
23 11D 0 -1.25677 0.00000 0.00000 0.00000 0.65418
|
|
24 11D+1 0.00000 -0.00924 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.75842 0.00000 0.00000
|
|
26 11D+2 0.23051 0.00000 0.00000 0.00000 -0.08390
|
|
27 11D-2 0.00000 0.00000 0.00000 -0.72771 0.00000
|
|
28 12D 0 -4.79529 0.00000 0.00000 0.00000 -1.83614
|
|
29 12D+1 0.00000 0.87054 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 2.90702 0.00000 0.00000
|
|
31 12D+2 -2.42150 0.00000 0.00000 0.00000 0.01742
|
|
32 12D-2 0.00000 0.00000 0.00000 1.03718 0.00000
|
|
33 13F 0 0.06581 0.00000 0.00000 0.00000 -0.08108
|
|
34 13F+1 0.00000 -0.00209 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.02159 0.00000 0.00000
|
|
36 13F+2 0.02943 0.00000 0.00000 0.00000 -0.01830
|
|
37 13F-2 0.00000 0.00000 0.00000 0.01721 0.00000
|
|
38 13F+3 0.00000 0.04518 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.02668 0.00000 0.00000
|
|
40 14F 0 0.91402 0.00000 0.00000 0.00000 0.94080
|
|
41 14F+1 0.00000 0.07910 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 -1.17303 0.00000 0.00000
|
|
43 14F+2 -0.32672 0.00000 0.00000 0.00000 0.07986
|
|
44 14F-2 0.00000 0.00000 0.00000 -0.55476 0.00000
|
|
45 14F+3 0.00000 -1.00776 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 -0.77952 0.00000 0.00000
|
|
47 15G 0 -0.11553 0.00000 0.00000 0.00000 -0.08926
|
|
48 15G+1 0.00000 -0.01129 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 -0.10371 0.00000 0.00000
|
|
50 15G+2 -0.03601 0.00000 0.00000 0.00000 -0.01515
|
|
51 15G-2 0.00000 0.00000 0.00000 0.02247 0.00000
|
|
52 15G+3 0.00000 -0.10643 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 -0.09401 0.00000 0.00000
|
|
54 15G+4 0.00563 0.00000 0.00000 0.00000 -0.01711
|
|
55 15G-4 0.00000 0.00000 0.00000 0.02163 0.00000
|
|
56 2 C 1S 0.02050 0.00000 0.00000 0.00000 0.04389
|
|
57 2S -0.05162 0.00000 0.00000 0.00000 -0.02306
|
|
58 3S -1.62149 0.00000 0.00000 0.00000 0.21532
|
|
59 4S 12.25252 0.00000 0.00000 0.00000 3.73843
|
|
60 5S 8.67677 0.00000 0.00000 0.00000 -0.73403
|
|
61 6PX 0.00000 -0.03223 0.00000 0.00000 0.00000
|
|
62 6PY 0.00000 0.00000 0.09969 0.00000 0.00000
|
|
63 6PZ -0.16454 0.00000 0.00000 0.00000 -0.02439
|
|
64 7PX 0.00000 -0.17070 0.00000 0.00000 0.00000
|
|
65 7PY 0.00000 0.00000 0.64095 0.00000 0.00000
|
|
66 7PZ -0.80065 0.00000 0.00000 0.00000 0.80586
|
|
67 8PX 0.00000 1.43360 0.00000 0.00000 0.00000
|
|
68 8PY 0.00000 0.00000 -8.22736 0.00000 0.00000
|
|
69 8PZ 16.18303 0.00000 0.00000 0.00000 -1.85273
|
|
70 9PX 0.00000 0.17935 0.00000 0.00000 0.00000
|
|
71 9PY 0.00000 0.00000 -2.52012 0.00000 0.00000
|
|
72 9PZ 4.93157 0.00000 0.00000 0.00000 -1.26752
|
|
73 10D 0 -0.11627 0.00000 0.00000 0.00000 0.04011
|
|
74 10D+1 0.00000 0.01574 0.00000 0.00000 0.00000
|
|
75 10D-1 0.00000 0.00000 -0.08336 0.00000 0.00000
|
|
76 10D+2 0.00061 0.00000 0.00000 0.00000 -0.00554
|
|
77 10D-2 0.00000 0.00000 0.00000 -0.04346 0.00000
|
|
78 11D 0 1.25677 0.00000 0.00000 0.00000 0.65418
|
|
79 11D+1 0.00000 0.00924 0.00000 0.00000 0.00000
|
|
80 11D-1 0.00000 0.00000 0.75842 0.00000 0.00000
|
|
81 11D+2 -0.23051 0.00000 0.00000 0.00000 -0.08390
|
|
82 11D-2 0.00000 0.00000 0.00000 0.72771 0.00000
|
|
83 12D 0 4.79529 0.00000 0.00000 0.00000 -1.83614
|
|
84 12D+1 0.00000 -0.87054 0.00000 0.00000 0.00000
|
|
85 12D-1 0.00000 0.00000 2.90702 0.00000 0.00000
|
|
86 12D+2 2.42150 0.00000 0.00000 0.00000 0.01742
|
|
87 12D-2 0.00000 0.00000 0.00000 -1.03718 0.00000
|
|
88 13F 0 0.06581 0.00000 0.00000 0.00000 0.08108
|
|
89 13F+1 0.00000 -0.00209 0.00000 0.00000 0.00000
|
|
90 13F-1 0.00000 0.00000 -0.02159 0.00000 0.00000
|
|
91 13F+2 0.02943 0.00000 0.00000 0.00000 0.01830
|
|
92 13F-2 0.00000 0.00000 0.00000 0.01721 0.00000
|
|
93 13F+3 0.00000 0.04518 0.00000 0.00000 0.00000
|
|
94 13F-3 0.00000 0.00000 0.02668 0.00000 0.00000
|
|
95 14F 0 0.91402 0.00000 0.00000 0.00000 -0.94080
|
|
96 14F+1 0.00000 0.07910 0.00000 0.00000 0.00000
|
|
97 14F-1 0.00000 0.00000 1.17303 0.00000 0.00000
|
|
98 14F+2 -0.32672 0.00000 0.00000 0.00000 -0.07986
|
|
99 14F-2 0.00000 0.00000 0.00000 -0.55476 0.00000
|
|
100 14F+3 0.00000 -1.00776 0.00000 0.00000 0.00000
|
|
101 14F-3 0.00000 0.00000 0.77952 0.00000 0.00000
|
|
102 15G 0 0.11553 0.00000 0.00000 0.00000 -0.08926
|
|
103 15G+1 0.00000 0.01129 0.00000 0.00000 0.00000
|
|
104 15G-1 0.00000 0.00000 -0.10371 0.00000 0.00000
|
|
105 15G+2 0.03601 0.00000 0.00000 0.00000 -0.01515
|
|
106 15G-2 0.00000 0.00000 0.00000 -0.02247 0.00000
|
|
107 15G+3 0.00000 0.10643 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00000 -0.09401 0.00000 0.00000
|
|
109 15G+4 -0.00563 0.00000 0.00000 0.00000 -0.01711
|
|
110 15G-4 0.00000 0.00000 0.00000 -0.02163 0.00000
|
|
111 3 H 1S -0.00252 0.00000 0.04231 0.00000 -0.00146
|
|
112 2S -0.43379 0.00000 -0.22061 0.00000 0.23622
|
|
113 3S -3.62039 0.00000 -8.08338 0.00000 -1.11372
|
|
114 4S -0.86060 0.00000 -0.84782 0.00000 -0.00750
|
|
115 5PX 0.00000 0.02359 0.00000 0.03361 0.00000
|
|
116 5PY 0.01086 0.00000 -0.03174 0.00000 0.00152
|
|
117 5PZ 0.00474 0.00000 -0.03749 0.00000 -0.01857
|
|
118 6PX 0.00000 -0.16967 0.00000 -0.25700 0.00000
|
|
119 6PY 0.03577 0.00000 0.51835 0.00000 -0.05873
|
|
120 6PZ 0.06466 0.00000 0.45392 0.00000 0.12812
|
|
121 7PX 0.00000 -0.92555 0.00000 0.07497 0.00000
|
|
122 7PY 0.77220 0.00000 1.83047 0.00000 0.55281
|
|
123 7PZ 0.65793 0.00000 2.20542 0.00000 0.02423
|
|
124 8D 0 -0.00588 0.00000 0.01963 0.00000 -0.00648
|
|
125 8D+1 0.00000 0.01479 0.00000 0.00108 0.00000
|
|
126 8D-1 -0.01045 0.00000 -0.02332 0.00000 0.00673
|
|
127 8D+2 -0.00056 0.00000 0.01471 0.00000 0.00748
|
|
128 8D-2 0.00000 -0.00882 0.00000 -0.00695 0.00000
|
|
129 9D 0 0.11391 0.00000 -0.42406 0.00000 0.13719
|
|
130 9D+1 0.00000 0.08424 0.00000 -0.08223 0.00000
|
|
131 9D-1 0.13653 0.00000 -0.34073 0.00000 -0.02939
|
|
132 9D+2 0.03428 0.00000 -0.00882 0.00000 0.05987
|
|
133 9D-2 0.00000 0.33327 0.00000 -0.07436 0.00000
|
|
134 10F 0 0.00349 0.00000 0.00845 0.00000 -0.00177
|
|
135 10F+1 0.00000 -0.01097 0.00000 -0.00387 0.00000
|
|
136 10F-1 -0.01606 0.00000 0.05280 0.00000 -0.02906
|
|
137 10F+2 0.01803 0.00000 -0.00928 0.00000 0.00444
|
|
138 10F-2 0.00000 -0.04326 0.00000 0.03037 0.00000
|
|
139 10F+3 0.00000 0.02946 0.00000 -0.03040 0.00000
|
|
140 10F-3 0.00370 0.00000 0.01487 0.00000 -0.02509
|
|
141 4 H 1S -0.00252 0.00000 -0.04231 0.00000 -0.00146
|
|
142 2S -0.43379 0.00000 0.22061 0.00000 0.23622
|
|
143 3S -3.62039 0.00000 8.08338 0.00000 -1.11372
|
|
144 4S -0.86060 0.00000 0.84782 0.00000 -0.00750
|
|
145 5PX 0.00000 0.02359 0.00000 -0.03361 0.00000
|
|
146 5PY -0.01086 0.00000 -0.03174 0.00000 -0.00152
|
|
147 5PZ 0.00474 0.00000 0.03749 0.00000 -0.01857
|
|
148 6PX 0.00000 -0.16967 0.00000 0.25700 0.00000
|
|
149 6PY -0.03577 0.00000 0.51835 0.00000 0.05873
|
|
150 6PZ 0.06466 0.00000 -0.45392 0.00000 0.12812
|
|
151 7PX 0.00000 -0.92555 0.00000 -0.07497 0.00000
|
|
152 7PY -0.77220 0.00000 1.83047 0.00000 -0.55281
|
|
153 7PZ 0.65793 0.00000 -2.20542 0.00000 0.02423
|
|
154 8D 0 -0.00588 0.00000 -0.01963 0.00000 -0.00648
|
|
155 8D+1 0.00000 0.01479 0.00000 -0.00108 0.00000
|
|
156 8D-1 0.01045 0.00000 -0.02332 0.00000 -0.00673
|
|
157 8D+2 -0.00056 0.00000 -0.01471 0.00000 0.00748
|
|
158 8D-2 0.00000 0.00882 0.00000 -0.00695 0.00000
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|
159 9D 0 0.11391 0.00000 0.42406 0.00000 0.13719
|
|
160 9D+1 0.00000 0.08424 0.00000 0.08223 0.00000
|
|
161 9D-1 -0.13653 0.00000 -0.34073 0.00000 0.02939
|
|
162 9D+2 0.03428 0.00000 0.00882 0.00000 0.05987
|
|
163 9D-2 0.00000 -0.33327 0.00000 -0.07436 0.00000
|
|
164 10F 0 0.00349 0.00000 -0.00845 0.00000 -0.00177
|
|
165 10F+1 0.00000 -0.01097 0.00000 0.00387 0.00000
|
|
166 10F-1 0.01606 0.00000 0.05280 0.00000 0.02906
|
|
167 10F+2 0.01803 0.00000 0.00928 0.00000 0.00444
|
|
168 10F-2 0.00000 0.04326 0.00000 0.03037 0.00000
|
|
169 10F+3 0.00000 0.02946 0.00000 0.03040 0.00000
|
|
170 10F-3 -0.00370 0.00000 0.01487 0.00000 0.02509
|
|
171 5 H 1S 0.00252 0.00000 -0.04231 0.00000 -0.00146
|
|
172 2S 0.43379 0.00000 0.22061 0.00000 0.23622
|
|
173 3S 3.62039 0.00000 8.08338 0.00000 -1.11372
|
|
174 4S 0.86060 0.00000 0.84782 0.00000 -0.00750
|
|
175 5PX 0.00000 0.02359 0.00000 -0.03361 0.00000
|
|
176 5PY -0.01086 0.00000 0.03174 0.00000 0.00152
|
|
177 5PZ 0.00474 0.00000 -0.03749 0.00000 0.01857
|
|
178 6PX 0.00000 -0.16967 0.00000 0.25700 0.00000
|
|
179 6PY -0.03577 0.00000 -0.51835 0.00000 -0.05873
|
|
180 6PZ 0.06466 0.00000 0.45392 0.00000 -0.12812
|
|
181 7PX 0.00000 -0.92555 0.00000 -0.07497 0.00000
|
|
182 7PY -0.77220 0.00000 -1.83047 0.00000 0.55281
|
|
183 7PZ 0.65793 0.00000 2.20542 0.00000 -0.02423
|
|
184 8D 0 0.00588 0.00000 -0.01963 0.00000 -0.00648
|
|
185 8D+1 0.00000 -0.01479 0.00000 0.00108 0.00000
|
|
186 8D-1 -0.01045 0.00000 -0.02332 0.00000 -0.00673
|
|
187 8D+2 0.00056 0.00000 -0.01471 0.00000 0.00748
|
|
188 8D-2 0.00000 -0.00882 0.00000 0.00695 0.00000
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|
189 9D 0 -0.11391 0.00000 0.42406 0.00000 0.13719
|
|
190 9D+1 0.00000 -0.08424 0.00000 -0.08223 0.00000
|
|
191 9D-1 0.13653 0.00000 -0.34073 0.00000 0.02939
|
|
192 9D+2 -0.03428 0.00000 0.00882 0.00000 0.05987
|
|
193 9D-2 0.00000 0.33327 0.00000 0.07436 0.00000
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|
194 10F 0 0.00349 0.00000 0.00845 0.00000 0.00177
|
|
195 10F+1 0.00000 -0.01097 0.00000 0.00387 0.00000
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|
196 10F-1 0.01606 0.00000 -0.05280 0.00000 -0.02906
|
|
197 10F+2 0.01803 0.00000 -0.00928 0.00000 -0.00444
|
|
198 10F-2 0.00000 0.04326 0.00000 0.03037 0.00000
|
|
199 10F+3 0.00000 0.02946 0.00000 0.03040 0.00000
|
|
200 10F-3 -0.00370 0.00000 -0.01487 0.00000 -0.02509
|
|
201 6 H 1S 0.00252 0.00000 0.04231 0.00000 -0.00146
|
|
202 2S 0.43379 0.00000 -0.22061 0.00000 0.23622
|
|
203 3S 3.62039 0.00000 -8.08338 0.00000 -1.11372
|
|
204 4S 0.86060 0.00000 -0.84782 0.00000 -0.00750
|
|
205 5PX 0.00000 0.02359 0.00000 0.03361 0.00000
|
|
206 5PY 0.01086 0.00000 0.03174 0.00000 -0.00152
|
|
207 5PZ 0.00474 0.00000 0.03749 0.00000 0.01857
|
|
208 6PX 0.00000 -0.16967 0.00000 -0.25700 0.00000
|
|
209 6PY 0.03577 0.00000 -0.51835 0.00000 0.05873
|
|
210 6PZ 0.06466 0.00000 -0.45392 0.00000 -0.12812
|
|
211 7PX 0.00000 -0.92555 0.00000 0.07497 0.00000
|
|
212 7PY 0.77220 0.00000 -1.83047 0.00000 -0.55281
|
|
213 7PZ 0.65793 0.00000 -2.20542 0.00000 -0.02423
|
|
214 8D 0 0.00588 0.00000 0.01963 0.00000 -0.00648
|
|
215 8D+1 0.00000 -0.01479 0.00000 -0.00108 0.00000
|
|
216 8D-1 0.01045 0.00000 -0.02332 0.00000 0.00673
|
|
217 8D+2 0.00056 0.00000 0.01471 0.00000 0.00748
|
|
218 8D-2 0.00000 0.00882 0.00000 0.00695 0.00000
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|
219 9D 0 -0.11391 0.00000 -0.42406 0.00000 0.13719
|
|
220 9D+1 0.00000 -0.08424 0.00000 0.08223 0.00000
|
|
221 9D-1 -0.13653 0.00000 -0.34073 0.00000 -0.02939
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|
222 9D+2 -0.03428 0.00000 -0.00882 0.00000 0.05987
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|
223 9D-2 0.00000 -0.33327 0.00000 0.07436 0.00000
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|
224 10F 0 0.00349 0.00000 -0.00845 0.00000 0.00177
|
|
225 10F+1 0.00000 -0.01097 0.00000 -0.00387 0.00000
|
|
226 10F-1 -0.01606 0.00000 -0.05280 0.00000 0.02906
|
|
227 10F+2 0.01803 0.00000 0.00928 0.00000 -0.00444
|
|
228 10F-2 0.00000 -0.04326 0.00000 0.03037 0.00000
|
|
229 10F+3 0.00000 0.02946 0.00000 -0.03040 0.00000
|
|
230 10F-3 0.00370 0.00000 -0.01487 0.00000 0.02509
|
|
66 67 68 69 70
|
|
(B2G)--V (B1G)--V (B3G)--V (B2U)--V (AU)--V
|
|
Eigenvalues -- 2.10688 2.10873 2.16090 2.22873 2.25566
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|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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6 6PX -0.03207 0.00000 0.00000 0.00000 0.00000
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|
7 6PY 0.00000 0.00000 0.07350 -0.04452 0.00000
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|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX -0.18338 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.64894 -0.31644 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
12 8PX 3.27463 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 -6.97463 0.39387 0.00000
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|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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15 9PX 1.32142 0.00000 0.00000 0.00000 0.00000
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|
16 9PY 0.00000 0.00000 -1.03969 -0.74943 0.00000
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|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
19 10D+1 0.06761 0.00000 0.00000 0.00000 0.00000
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|
20 10D-1 0.00000 0.00000 -0.02048 -0.07694 0.00000
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|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
22 10D-2 0.00000 0.04700 0.00000 0.00000 0.00840
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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24 11D+1 -0.19701 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.00000 0.00000 0.05153 0.67243 0.00000
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|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 -0.44752 0.00000 0.00000 -0.24459
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28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
29 12D+1 -2.59761 0.00000 0.00000 0.00000 0.00000
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|
30 12D-1 0.00000 0.00000 7.80131 0.80553 0.00000
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|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
32 12D-2 0.00000 -0.87311 0.00000 0.00000 1.20260
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|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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34 13F+1 -0.03851 0.00000 0.00000 0.00000 0.00000
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|
35 13F-1 0.00000 0.00000 0.02112 -0.01652 0.00000
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|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
37 13F-2 0.00000 0.03184 0.00000 0.00000 -0.02621
|
|
38 13F+3 0.00459 0.00000 0.00000 0.00000 0.00000
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|
39 13F-3 0.00000 0.00000 0.05097 -0.02629 0.00000
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|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
41 14F+1 1.40524 0.00000 0.00000 0.00000 0.00000
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|
42 14F-1 0.00000 0.00000 -2.14746 1.33961 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 -0.85608 0.00000 0.00000 0.44045
|
|
45 14F+3 -0.17562 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 -0.67824 0.52040 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 -0.14091 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.03922 0.06226 0.00000
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|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
51 15G-2 0.00000 -0.04195 0.00000 0.00000 -0.05631
|
|
52 15G+3 -0.01224 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.02620 -0.01919 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.05848 0.00000 0.00000 -0.04921
|
|
56 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
58 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
60 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 6PX 0.03207 0.00000 0.00000 0.00000 0.00000
|
|
62 6PY 0.00000 0.00000 -0.07350 -0.04452 0.00000
|
|
63 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 7PX 0.18338 0.00000 0.00000 0.00000 0.00000
|
|
65 7PY 0.00000 0.00000 -0.64894 -0.31644 0.00000
|
|
66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 8PX -3.27463 0.00000 0.00000 0.00000 0.00000
|
|
68 8PY 0.00000 0.00000 6.97463 0.39387 0.00000
|
|
69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
70 9PX -1.32142 0.00000 0.00000 0.00000 0.00000
|
|
71 9PY 0.00000 0.00000 1.03969 -0.74943 0.00000
|
|
72 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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73 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
74 10D+1 0.06761 0.00000 0.00000 0.00000 0.00000
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|
75 10D-1 0.00000 0.00000 -0.02048 0.07694 0.00000
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|
76 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
77 10D-2 0.00000 0.04700 0.00000 0.00000 -0.00840
|
|
78 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
79 11D+1 -0.19701 0.00000 0.00000 0.00000 0.00000
|
|
80 11D-1 0.00000 0.00000 0.05153 -0.67243 0.00000
|
|
81 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 11D-2 0.00000 -0.44752 0.00000 0.00000 0.24459
|
|
83 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 12D+1 -2.59761 0.00000 0.00000 0.00000 0.00000
|
|
85 12D-1 0.00000 0.00000 7.80131 -0.80553 0.00000
|
|
86 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 12D-2 0.00000 -0.87311 0.00000 0.00000 -1.20260
|
|
88 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 13F+1 0.03851 0.00000 0.00000 0.00000 0.00000
|
|
90 13F-1 0.00000 0.00000 -0.02112 -0.01652 0.00000
|
|
91 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 13F-2 0.00000 -0.03184 0.00000 0.00000 -0.02621
|
|
93 13F+3 -0.00459 0.00000 0.00000 0.00000 0.00000
|
|
94 13F-3 0.00000 0.00000 -0.05097 -0.02629 0.00000
|
|
95 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 14F+1 -1.40524 0.00000 0.00000 0.00000 0.00000
|
|
97 14F-1 0.00000 0.00000 2.14746 1.33961 0.00000
|
|
98 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 14F-2 0.00000 0.85608 0.00000 0.00000 0.44045
|
|
100 14F+3 0.17562 0.00000 0.00000 0.00000 0.00000
|
|
101 14F-3 0.00000 0.00000 0.67824 0.52040 0.00000
|
|
102 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 15G+1 -0.14091 0.00000 0.00000 0.00000 0.00000
|
|
104 15G-1 0.00000 0.00000 0.03922 -0.06226 0.00000
|
|
105 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 15G-2 0.00000 -0.04195 0.00000 0.00000 0.05631
|
|
107 15G+3 -0.01224 0.00000 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00000 0.02620 0.01919 0.00000
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 15G-4 0.00000 0.05848 0.00000 0.00000 0.04921
|
|
111 3 H 1S 0.00000 0.00000 -0.00748 0.01621 0.00000
|
|
112 2S 0.00000 0.00000 0.33691 -0.23140 0.00000
|
|
113 3S 0.00000 0.00000 -2.19384 -0.56099 0.00000
|
|
114 4S 0.00000 0.00000 0.44914 0.58055 0.00000
|
|
115 5PX -0.02040 0.01173 0.00000 0.00000 0.02106
|
|
116 5PY 0.00000 0.00000 0.03561 -0.02222 0.00000
|
|
117 5PZ 0.00000 0.00000 -0.02919 -0.01204 0.00000
|
|
118 6PX 0.15600 -0.10787 0.00000 0.00000 -0.15895
|
|
119 6PY 0.00000 0.00000 -0.36345 0.28379 0.00000
|
|
120 6PZ 0.00000 0.00000 0.21979 0.19387 0.00000
|
|
121 7PX -0.23786 1.00849 0.00000 0.00000 -0.57531
|
|
122 7PY 0.00000 0.00000 -0.02173 0.73555 0.00000
|
|
123 7PZ 0.00000 0.00000 -0.74237 -1.10489 0.00000
|
|
124 8D 0 0.00000 0.00000 -0.00096 -0.02320 0.00000
|
|
125 8D+1 -0.00840 0.02268 0.00000 0.00000 -0.05197
|
|
126 8D-1 0.00000 0.00000 0.00834 -0.01659 0.00000
|
|
127 8D+2 0.00000 0.00000 0.02031 0.00076 0.00000
|
|
128 8D-2 0.00609 -0.01107 0.00000 0.00000 0.03277
|
|
129 9D 0 0.00000 0.00000 -0.33062 0.56209 0.00000
|
|
130 9D+1 0.08266 -0.29771 0.00000 0.00000 0.47624
|
|
131 9D-1 0.00000 0.00000 -0.14265 0.18868 0.00000
|
|
132 9D+2 0.00000 0.00000 -0.43833 0.30984 0.00000
|
|
133 9D-2 0.02541 -0.15602 0.00000 0.00000 -0.19014
|
|
134 10F 0 0.00000 0.00000 0.00136 -0.02542 0.00000
|
|
135 10F+1 0.00340 0.00349 0.00000 0.00000 -0.00827
|
|
136 10F-1 0.00000 0.00000 0.04250 -0.06924 0.00000
|
|
137 10F+2 0.00000 0.00000 0.00018 0.00061 0.00000
|
|
138 10F-2 -0.00416 0.03539 0.00000 0.00000 -0.00534
|
|
139 10F+3 0.01899 -0.04713 0.00000 0.00000 0.00239
|
|
140 10F-3 0.00000 0.00000 0.00475 -0.02211 0.00000
|
|
141 4 H 1S 0.00000 0.00000 0.00748 -0.01621 0.00000
|
|
142 2S 0.00000 0.00000 -0.33691 0.23140 0.00000
|
|
143 3S 0.00000 0.00000 2.19384 0.56099 0.00000
|
|
144 4S 0.00000 0.00000 -0.44914 -0.58055 0.00000
|
|
145 5PX -0.02040 -0.01173 0.00000 0.00000 -0.02106
|
|
146 5PY 0.00000 0.00000 0.03561 -0.02222 0.00000
|
|
147 5PZ 0.00000 0.00000 0.02919 0.01204 0.00000
|
|
148 6PX 0.15600 0.10787 0.00000 0.00000 0.15895
|
|
149 6PY 0.00000 0.00000 -0.36345 0.28379 0.00000
|
|
150 6PZ 0.00000 0.00000 -0.21979 -0.19387 0.00000
|
|
151 7PX -0.23786 -1.00849 0.00000 0.00000 0.57531
|
|
152 7PY 0.00000 0.00000 -0.02173 0.73555 0.00000
|
|
153 7PZ 0.00000 0.00000 0.74237 1.10489 0.00000
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|
154 8D 0 0.00000 0.00000 0.00096 0.02320 0.00000
|
|
155 8D+1 -0.00840 -0.02268 0.00000 0.00000 0.05197
|
|
156 8D-1 0.00000 0.00000 0.00834 -0.01659 0.00000
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|
157 8D+2 0.00000 0.00000 -0.02031 -0.00076 0.00000
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|
158 8D-2 -0.00609 -0.01107 0.00000 0.00000 0.03277
|
|
159 9D 0 0.00000 0.00000 0.33062 -0.56209 0.00000
|
|
160 9D+1 0.08266 0.29771 0.00000 0.00000 -0.47624
|
|
161 9D-1 0.00000 0.00000 -0.14265 0.18868 0.00000
|
|
162 9D+2 0.00000 0.00000 0.43833 -0.30984 0.00000
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|
163 9D-2 -0.02541 -0.15602 0.00000 0.00000 -0.19014
|
|
164 10F 0 0.00000 0.00000 -0.00136 0.02542 0.00000
|
|
165 10F+1 0.00340 -0.00349 0.00000 0.00000 0.00827
|
|
166 10F-1 0.00000 0.00000 0.04250 -0.06924 0.00000
|
|
167 10F+2 0.00000 0.00000 -0.00018 -0.00061 0.00000
|
|
168 10F-2 0.00416 0.03539 0.00000 0.00000 -0.00534
|
|
169 10F+3 0.01899 0.04713 0.00000 0.00000 -0.00239
|
|
170 10F-3 0.00000 0.00000 0.00475 -0.02211 0.00000
|
|
171 5 H 1S 0.00000 0.00000 0.00748 0.01621 0.00000
|
|
172 2S 0.00000 0.00000 -0.33691 -0.23140 0.00000
|
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173 3S 0.00000 0.00000 2.19384 -0.56099 0.00000
|
|
174 4S 0.00000 0.00000 -0.44914 0.58055 0.00000
|
|
175 5PX 0.02040 0.01173 0.00000 0.00000 -0.02106
|
|
176 5PY 0.00000 0.00000 -0.03561 -0.02222 0.00000
|
|
177 5PZ 0.00000 0.00000 -0.02919 0.01204 0.00000
|
|
178 6PX -0.15600 -0.10787 0.00000 0.00000 0.15895
|
|
179 6PY 0.00000 0.00000 0.36345 0.28379 0.00000
|
|
180 6PZ 0.00000 0.00000 0.21979 -0.19387 0.00000
|
|
181 7PX 0.23786 1.00849 0.00000 0.00000 0.57531
|
|
182 7PY 0.00000 0.00000 0.02173 0.73555 0.00000
|
|
183 7PZ 0.00000 0.00000 -0.74237 1.10489 0.00000
|
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184 8D 0 0.00000 0.00000 0.00096 -0.02320 0.00000
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185 8D+1 -0.00840 -0.02268 0.00000 0.00000 -0.05197
|
|
186 8D-1 0.00000 0.00000 0.00834 0.01659 0.00000
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|
187 8D+2 0.00000 0.00000 -0.02031 0.00076 0.00000
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188 8D-2 -0.00609 -0.01107 0.00000 0.00000 -0.03277
|
|
189 9D 0 0.00000 0.00000 0.33062 0.56209 0.00000
|
|
190 9D+1 0.08266 0.29771 0.00000 0.00000 0.47624
|
|
191 9D-1 0.00000 0.00000 -0.14265 -0.18868 0.00000
|
|
192 9D+2 0.00000 0.00000 0.43833 0.30984 0.00000
|
|
193 9D-2 -0.02541 -0.15602 0.00000 0.00000 0.19014
|
|
194 10F 0 0.00000 0.00000 0.00136 0.02542 0.00000
|
|
195 10F+1 -0.00340 0.00349 0.00000 0.00000 0.00827
|
|
196 10F-1 0.00000 0.00000 -0.04250 -0.06924 0.00000
|
|
197 10F+2 0.00000 0.00000 0.00018 -0.00061 0.00000
|
|
198 10F-2 -0.00416 -0.03539 0.00000 0.00000 -0.00534
|
|
199 10F+3 -0.01899 -0.04713 0.00000 0.00000 -0.00239
|
|
200 10F-3 0.00000 0.00000 -0.00475 -0.02211 0.00000
|
|
201 6 H 1S 0.00000 0.00000 -0.00748 -0.01621 0.00000
|
|
202 2S 0.00000 0.00000 0.33691 0.23140 0.00000
|
|
203 3S 0.00000 0.00000 -2.19384 0.56099 0.00000
|
|
204 4S 0.00000 0.00000 0.44914 -0.58055 0.00000
|
|
205 5PX 0.02040 -0.01173 0.00000 0.00000 0.02106
|
|
206 5PY 0.00000 0.00000 -0.03561 -0.02222 0.00000
|
|
207 5PZ 0.00000 0.00000 0.02919 -0.01204 0.00000
|
|
208 6PX -0.15600 0.10787 0.00000 0.00000 -0.15895
|
|
209 6PY 0.00000 0.00000 0.36345 0.28379 0.00000
|
|
210 6PZ 0.00000 0.00000 -0.21979 0.19387 0.00000
|
|
211 7PX 0.23786 -1.00849 0.00000 0.00000 -0.57531
|
|
212 7PY 0.00000 0.00000 0.02173 0.73555 0.00000
|
|
213 7PZ 0.00000 0.00000 0.74237 -1.10489 0.00000
|
|
214 8D 0 0.00000 0.00000 -0.00096 0.02320 0.00000
|
|
215 8D+1 -0.00840 0.02268 0.00000 0.00000 0.05197
|
|
216 8D-1 0.00000 0.00000 0.00834 0.01659 0.00000
|
|
217 8D+2 0.00000 0.00000 0.02031 -0.00076 0.00000
|
|
218 8D-2 0.00609 -0.01107 0.00000 0.00000 -0.03277
|
|
219 9D 0 0.00000 0.00000 -0.33062 -0.56209 0.00000
|
|
220 9D+1 0.08266 -0.29771 0.00000 0.00000 -0.47624
|
|
221 9D-1 0.00000 0.00000 -0.14265 -0.18868 0.00000
|
|
222 9D+2 0.00000 0.00000 -0.43833 -0.30984 0.00000
|
|
223 9D-2 0.02541 -0.15602 0.00000 0.00000 0.19014
|
|
224 10F 0 0.00000 0.00000 -0.00136 -0.02542 0.00000
|
|
225 10F+1 -0.00340 -0.00349 0.00000 0.00000 -0.00827
|
|
226 10F-1 0.00000 0.00000 -0.04250 -0.06924 0.00000
|
|
227 10F+2 0.00000 0.00000 -0.00018 0.00061 0.00000
|
|
228 10F-2 0.00416 -0.03539 0.00000 0.00000 -0.00534
|
|
229 10F+3 -0.01899 0.04713 0.00000 0.00000 0.00239
|
|
230 10F-3 0.00000 0.00000 -0.00475 -0.02211 0.00000
|
|
71 72 73 74 75
|
|
(B1U)--V (B2G)--V (B3U)--V (AG)--V (B1U)--V
|
|
Eigenvalues -- 2.26951 2.30320 2.36046 2.36280 2.38123
|
|
1 1 C 1S -0.01856 0.00000 0.00000 0.05030 -0.00738
|
|
2 2S 0.01875 0.00000 0.00000 -0.20680 -0.08222
|
|
3 3S -0.34547 0.00000 0.00000 -2.41479 -1.64003
|
|
4 4S 2.23464 0.00000 0.00000 11.13408 4.90336
|
|
5 5S 6.48719 0.00000 0.00000 3.41289 5.49643
|
|
6 6PX 0.00000 0.00476 -0.03070 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.00260 0.00000 0.00000 -0.07687 0.06381
|
|
9 7PX 0.00000 0.20253 -0.14498 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ -0.38495 0.00000 0.00000 -0.27425 -0.12941
|
|
12 8PX 0.00000 -0.35284 0.04001 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ -1.19994 0.00000 0.00000 4.94254 -3.57080
|
|
15 9PX 0.00000 0.08847 0.12735 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ -1.50802 0.00000 0.00000 0.61622 -1.79065
|
|
18 10D 0 -0.00274 0.00000 0.00000 0.00219 -0.03053
|
|
19 10D+1 0.00000 -0.04013 -0.03695 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.01697 0.00000 0.00000 0.01282 0.04398
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.10605 0.00000 0.00000 -0.27194 0.50725
|
|
24 11D+1 0.00000 0.26219 0.40151 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.30673 0.00000 0.00000 -0.24643 0.34867
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 1.09755 0.00000 0.00000 -0.13056 0.71055
|
|
29 12D+1 0.00000 1.73201 -0.49097 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 -1.41767 0.00000 0.00000 -1.55206 -0.93453
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.03312 0.00000 0.00000 -0.04360 -0.01448
|
|
34 13F+1 0.00000 0.00753 -0.05778 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00270 0.00000 0.00000 -0.09602 0.06179
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.03958 -0.00264 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.61847 0.00000 0.00000 -0.11673 -0.73209
|
|
41 14F+1 0.00000 -0.29404 0.53899 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 -0.12205 0.00000 0.00000 -0.08811 -1.22618
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 -1.04746 -0.29609 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.03107 0.00000 0.00000 -0.06077 -0.00308
|
|
48 15G+1 0.00000 0.02905 -0.00900 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00116 0.00000 0.00000 -0.05448 -0.00877
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 -0.08621 -0.04383 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.04784 0.00000 0.00000 0.02161 0.05446
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 C 1S 0.01856 0.00000 0.00000 0.05030 0.00738
|
|
57 2S -0.01875 0.00000 0.00000 -0.20680 0.08222
|
|
58 3S 0.34547 0.00000 0.00000 -2.41479 1.64003
|
|
59 4S -2.23464 0.00000 0.00000 11.13408 -4.90336
|
|
60 5S -6.48719 0.00000 0.00000 3.41289 -5.49643
|
|
61 6PX 0.00000 -0.00476 -0.03070 0.00000 0.00000
|
|
62 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 6PZ -0.00260 0.00000 0.00000 0.07687 0.06381
|
|
64 7PX 0.00000 -0.20253 -0.14498 0.00000 0.00000
|
|
65 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 7PZ -0.38495 0.00000 0.00000 0.27425 -0.12941
|
|
67 8PX 0.00000 0.35284 0.04001 0.00000 0.00000
|
|
68 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 8PZ -1.19994 0.00000 0.00000 -4.94254 -3.57080
|
|
70 9PX 0.00000 -0.08847 0.12735 0.00000 0.00000
|
|
71 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 9PZ -1.50802 0.00000 0.00000 -0.61622 -1.79065
|
|
73 10D 0 0.00274 0.00000 0.00000 0.00219 0.03053
|
|
74 10D+1 0.00000 -0.04013 0.03695 0.00000 0.00000
|
|
75 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 10D+2 -0.01697 0.00000 0.00000 0.01282 -0.04398
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 11D 0 -0.10605 0.00000 0.00000 -0.27194 -0.50725
|
|
79 11D+1 0.00000 0.26219 -0.40151 0.00000 0.00000
|
|
80 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 11D+2 -0.30673 0.00000 0.00000 -0.24643 -0.34867
|
|
82 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 12D 0 -1.09755 0.00000 0.00000 -0.13056 -0.71055
|
|
84 12D+1 0.00000 1.73201 0.49097 0.00000 0.00000
|
|
85 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 12D+2 1.41767 0.00000 0.00000 -1.55206 0.93453
|
|
87 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 13F 0 0.03312 0.00000 0.00000 0.04360 -0.01448
|
|
89 13F+1 0.00000 -0.00753 -0.05778 0.00000 0.00000
|
|
90 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 13F+2 0.00270 0.00000 0.00000 0.09602 0.06179
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 13F+3 0.00000 -0.03958 -0.00264 0.00000 0.00000
|
|
94 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 14F 0 -0.61847 0.00000 0.00000 0.11673 -0.73209
|
|
96 14F+1 0.00000 0.29404 0.53899 0.00000 0.00000
|
|
97 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 14F+2 -0.12205 0.00000 0.00000 0.08811 -1.22618
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 14F+3 0.00000 1.04746 -0.29609 0.00000 0.00000
|
|
101 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 15G 0 -0.03107 0.00000 0.00000 -0.06077 0.00308
|
|
103 15G+1 0.00000 0.02905 0.00900 0.00000 0.00000
|
|
104 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 15G+2 -0.00116 0.00000 0.00000 -0.05448 0.00877
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 15G+3 0.00000 -0.08621 0.04383 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 15G+4 -0.04784 0.00000 0.00000 0.02161 -0.05446
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 3 H 1S 0.01202 0.00000 0.00000 0.02914 0.03199
|
|
112 2S -0.18806 0.00000 0.00000 0.00828 -0.85225
|
|
113 3S -1.16681 0.00000 0.00000 -6.80118 -0.35436
|
|
114 4S 0.06123 0.00000 0.00000 -0.43575 0.40687
|
|
115 5PX 0.00000 -0.01536 -0.01318 0.00000 0.00000
|
|
116 5PY 0.00520 0.00000 0.00000 -0.05888 -0.00875
|
|
117 5PZ -0.02721 0.00000 0.00000 -0.03543 -0.03071
|
|
118 6PX 0.00000 0.13869 0.10089 0.00000 0.00000
|
|
119 6PY 0.07343 0.00000 0.00000 0.55176 0.44822
|
|
120 6PZ 0.27867 0.00000 0.00000 0.35497 0.48749
|
|
121 7PX 0.00000 -1.10568 -0.22505 0.00000 0.00000
|
|
122 7PY -0.10487 0.00000 0.00000 2.31616 -0.71000
|
|
123 7PZ -0.28701 0.00000 0.00000 1.29898 -0.31043
|
|
124 8D 0 0.02747 0.00000 0.00000 -0.02703 -0.01023
|
|
125 8D+1 0.00000 0.01128 -0.03957 0.00000 0.00000
|
|
126 8D-1 -0.03447 0.00000 0.00000 -0.01059 -0.00811
|
|
127 8D+2 -0.02618 0.00000 0.00000 0.01320 0.04827
|
|
128 8D-2 0.00000 -0.01828 0.02265 0.00000 0.00000
|
|
129 9D 0 -0.27582 0.00000 0.00000 0.30610 0.08786
|
|
130 9D+1 0.00000 0.07228 0.39398 0.00000 0.00000
|
|
131 9D-1 0.27788 0.00000 0.00000 -0.23458 0.01025
|
|
132 9D+2 0.15356 0.00000 0.00000 0.22724 -0.37953
|
|
133 9D-2 0.00000 0.37526 -0.05460 0.00000 0.00000
|
|
134 10F 0 0.00642 0.00000 0.00000 -0.01675 0.00534
|
|
135 10F+1 0.00000 -0.01740 0.01384 0.00000 0.00000
|
|
136 10F-1 -0.00535 0.00000 0.00000 -0.00489 -0.01516
|
|
137 10F+2 0.02034 0.00000 0.00000 -0.01777 0.01848
|
|
138 10F-2 0.00000 -0.04473 -0.02080 0.00000 0.00000
|
|
139 10F+3 0.00000 0.02791 0.02302 0.00000 0.00000
|
|
140 10F-3 0.01224 0.00000 0.00000 -0.02646 0.02278
|
|
141 4 H 1S 0.01202 0.00000 0.00000 0.02914 0.03199
|
|
142 2S -0.18806 0.00000 0.00000 0.00828 -0.85225
|
|
143 3S -1.16681 0.00000 0.00000 -6.80118 -0.35436
|
|
144 4S 0.06123 0.00000 0.00000 -0.43575 0.40687
|
|
145 5PX 0.00000 -0.01536 -0.01318 0.00000 0.00000
|
|
146 5PY -0.00520 0.00000 0.00000 0.05888 0.00875
|
|
147 5PZ -0.02721 0.00000 0.00000 -0.03543 -0.03071
|
|
148 6PX 0.00000 0.13869 0.10089 0.00000 0.00000
|
|
149 6PY -0.07343 0.00000 0.00000 -0.55176 -0.44822
|
|
150 6PZ 0.27867 0.00000 0.00000 0.35497 0.48749
|
|
151 7PX 0.00000 -1.10568 -0.22505 0.00000 0.00000
|
|
152 7PY 0.10487 0.00000 0.00000 -2.31616 0.71000
|
|
153 7PZ -0.28701 0.00000 0.00000 1.29898 -0.31043
|
|
154 8D 0 0.02747 0.00000 0.00000 -0.02703 -0.01023
|
|
155 8D+1 0.00000 0.01128 -0.03957 0.00000 0.00000
|
|
156 8D-1 0.03447 0.00000 0.00000 0.01059 0.00811
|
|
157 8D+2 -0.02618 0.00000 0.00000 0.01320 0.04827
|
|
158 8D-2 0.00000 0.01828 -0.02265 0.00000 0.00000
|
|
159 9D 0 -0.27582 0.00000 0.00000 0.30610 0.08786
|
|
160 9D+1 0.00000 0.07228 0.39398 0.00000 0.00000
|
|
161 9D-1 -0.27788 0.00000 0.00000 0.23458 -0.01025
|
|
162 9D+2 0.15356 0.00000 0.00000 0.22724 -0.37953
|
|
163 9D-2 0.00000 -0.37526 0.05460 0.00000 0.00000
|
|
164 10F 0 0.00642 0.00000 0.00000 -0.01675 0.00534
|
|
165 10F+1 0.00000 -0.01740 0.01384 0.00000 0.00000
|
|
166 10F-1 0.00535 0.00000 0.00000 0.00489 0.01516
|
|
167 10F+2 0.02034 0.00000 0.00000 -0.01777 0.01848
|
|
168 10F-2 0.00000 0.04473 0.02080 0.00000 0.00000
|
|
169 10F+3 0.00000 0.02791 0.02302 0.00000 0.00000
|
|
170 10F-3 -0.01224 0.00000 0.00000 0.02646 -0.02278
|
|
171 5 H 1S -0.01202 0.00000 0.00000 0.02914 -0.03199
|
|
172 2S 0.18806 0.00000 0.00000 0.00828 0.85225
|
|
173 3S 1.16681 0.00000 0.00000 -6.80118 0.35436
|
|
174 4S -0.06123 0.00000 0.00000 -0.43575 -0.40687
|
|
175 5PX 0.00000 0.01536 -0.01318 0.00000 0.00000
|
|
176 5PY -0.00520 0.00000 0.00000 -0.05888 0.00875
|
|
177 5PZ -0.02721 0.00000 0.00000 0.03543 -0.03071
|
|
178 6PX 0.00000 -0.13869 0.10089 0.00000 0.00000
|
|
179 6PY -0.07343 0.00000 0.00000 0.55176 -0.44822
|
|
180 6PZ 0.27867 0.00000 0.00000 -0.35497 0.48749
|
|
181 7PX 0.00000 1.10568 -0.22505 0.00000 0.00000
|
|
182 7PY 0.10487 0.00000 0.00000 2.31616 0.71000
|
|
183 7PZ -0.28701 0.00000 0.00000 -1.29898 -0.31043
|
|
184 8D 0 -0.02747 0.00000 0.00000 -0.02703 0.01023
|
|
185 8D+1 0.00000 0.01128 0.03957 0.00000 0.00000
|
|
186 8D-1 -0.03447 0.00000 0.00000 0.01059 -0.00811
|
|
187 8D+2 0.02618 0.00000 0.00000 0.01320 -0.04827
|
|
188 8D-2 0.00000 0.01828 0.02265 0.00000 0.00000
|
|
189 9D 0 0.27582 0.00000 0.00000 0.30610 -0.08786
|
|
190 9D+1 0.00000 0.07228 -0.39398 0.00000 0.00000
|
|
191 9D-1 0.27788 0.00000 0.00000 0.23458 0.01025
|
|
192 9D+2 -0.15356 0.00000 0.00000 0.22724 0.37953
|
|
193 9D-2 0.00000 -0.37526 -0.05460 0.00000 0.00000
|
|
194 10F 0 0.00642 0.00000 0.00000 0.01675 0.00534
|
|
195 10F+1 0.00000 0.01740 0.01384 0.00000 0.00000
|
|
196 10F-1 0.00535 0.00000 0.00000 -0.00489 0.01516
|
|
197 10F+2 0.02034 0.00000 0.00000 0.01777 0.01848
|
|
198 10F-2 0.00000 -0.04473 0.02080 0.00000 0.00000
|
|
199 10F+3 0.00000 -0.02791 0.02302 0.00000 0.00000
|
|
200 10F-3 -0.01224 0.00000 0.00000 -0.02646 -0.02278
|
|
201 6 H 1S -0.01202 0.00000 0.00000 0.02914 -0.03199
|
|
202 2S 0.18806 0.00000 0.00000 0.00828 0.85225
|
|
203 3S 1.16681 0.00000 0.00000 -6.80118 0.35436
|
|
204 4S -0.06123 0.00000 0.00000 -0.43575 -0.40687
|
|
205 5PX 0.00000 0.01536 -0.01318 0.00000 0.00000
|
|
206 5PY 0.00520 0.00000 0.00000 0.05888 -0.00875
|
|
207 5PZ -0.02721 0.00000 0.00000 0.03543 -0.03071
|
|
208 6PX 0.00000 -0.13869 0.10089 0.00000 0.00000
|
|
209 6PY 0.07343 0.00000 0.00000 -0.55176 0.44822
|
|
210 6PZ 0.27867 0.00000 0.00000 -0.35497 0.48749
|
|
211 7PX 0.00000 1.10568 -0.22505 0.00000 0.00000
|
|
212 7PY -0.10487 0.00000 0.00000 -2.31616 -0.71000
|
|
213 7PZ -0.28701 0.00000 0.00000 -1.29898 -0.31043
|
|
214 8D 0 -0.02747 0.00000 0.00000 -0.02703 0.01023
|
|
215 8D+1 0.00000 0.01128 0.03957 0.00000 0.00000
|
|
216 8D-1 0.03447 0.00000 0.00000 -0.01059 0.00811
|
|
217 8D+2 0.02618 0.00000 0.00000 0.01320 -0.04827
|
|
218 8D-2 0.00000 -0.01828 -0.02265 0.00000 0.00000
|
|
219 9D 0 0.27582 0.00000 0.00000 0.30610 -0.08786
|
|
220 9D+1 0.00000 0.07228 -0.39398 0.00000 0.00000
|
|
221 9D-1 -0.27788 0.00000 0.00000 -0.23458 -0.01025
|
|
222 9D+2 -0.15356 0.00000 0.00000 0.22724 0.37953
|
|
223 9D-2 0.00000 0.37526 0.05460 0.00000 0.00000
|
|
224 10F 0 0.00642 0.00000 0.00000 0.01675 0.00534
|
|
225 10F+1 0.00000 0.01740 0.01384 0.00000 0.00000
|
|
226 10F-1 -0.00535 0.00000 0.00000 0.00489 -0.01516
|
|
227 10F+2 0.02034 0.00000 0.00000 0.01777 0.01848
|
|
228 10F-2 0.00000 0.04473 -0.02080 0.00000 0.00000
|
|
229 10F+3 0.00000 -0.02791 0.02302 0.00000 0.00000
|
|
230 10F-3 0.01224 0.00000 0.00000 0.02646 0.02278
|
|
76 77 78 79 80
|
|
(B1G)--V (B2U)--V (B3U)--V (B1U)--V (B3G)--V
|
|
Eigenvalues -- 2.39308 2.55912 2.58851 2.61546 2.63797
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.07329 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.26047 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -3.48762 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 16.12864 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 14.96166 0.00000
|
|
6 6PX 0.00000 0.00000 0.00690 0.00000 0.00000
|
|
7 6PY 0.00000 -0.10074 0.00000 0.00000 0.10910
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.02340 0.00000
|
|
9 7PX 0.00000 0.00000 -0.22023 0.00000 0.00000
|
|
10 7PY 0.00000 -0.31507 0.00000 0.00000 -0.12059
|
|
11 7PZ 0.00000 0.00000 0.00000 -0.26012 0.00000
|
|
12 8PX 0.00000 0.00000 -0.76368 0.00000 0.00000
|
|
13 8PY 0.00000 8.10261 0.00000 0.00000 -4.65043
|
|
14 8PZ 0.00000 0.00000 0.00000 5.39940 0.00000
|
|
15 9PX 0.00000 0.00000 -0.20870 0.00000 0.00000
|
|
16 9PY 0.00000 1.40278 0.00000 0.00000 -1.34203
|
|
17 9PZ 0.00000 0.00000 0.00000 -1.38662 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 -0.04918 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00808 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.03189 0.00000 0.00000 -0.04295
|
|
21 10D+2 0.00000 0.00000 0.00000 0.02418 0.00000
|
|
22 10D-2 -0.02415 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.39611 0.00000
|
|
24 11D+1 0.00000 0.00000 0.03457 0.00000 0.00000
|
|
25 11D-1 0.00000 1.12071 0.00000 0.00000 -0.60230
|
|
26 11D+2 0.00000 0.00000 0.00000 -0.48466 0.00000
|
|
27 11D-2 0.22632 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 -0.46608 0.00000
|
|
29 12D+1 0.00000 0.00000 -0.47318 0.00000 0.00000
|
|
30 12D-1 0.00000 2.56827 0.00000 0.00000 -4.76839
|
|
31 12D+2 0.00000 0.00000 0.00000 -4.39744 0.00000
|
|
32 12D-2 0.12424 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 -0.04649 0.00000
|
|
34 13F+1 0.00000 0.00000 -0.03640 0.00000 0.00000
|
|
35 13F-1 0.00000 -0.00958 0.00000 0.00000 -0.01158
|
|
36 13F+2 0.00000 0.00000 0.00000 -0.09764 0.00000
|
|
37 13F-2 0.01394 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.04868 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00458 0.00000 0.00000 0.01313
|
|
40 14F 0 0.00000 0.00000 0.00000 -0.92372 0.00000
|
|
41 14F+1 0.00000 0.00000 0.23245 0.00000 0.00000
|
|
42 14F-1 0.00000 0.21074 0.00000 0.00000 1.10877
|
|
43 14F+2 0.00000 0.00000 0.00000 -0.35513 0.00000
|
|
44 14F-2 0.38213 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.04676 0.00000 0.00000
|
|
46 14F-3 0.00000 -0.58623 0.00000 0.00000 0.42124
|
|
47 15G 0 0.00000 0.00000 0.00000 -0.04070 0.00000
|
|
48 15G+1 0.00000 0.00000 0.01062 0.00000 0.00000
|
|
49 15G-1 0.00000 -0.04990 0.00000 0.00000 0.06361
|
|
50 15G+2 0.00000 0.00000 0.00000 -0.12416 0.00000
|
|
51 15G-2 0.05638 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.06273 0.00000 0.00000
|
|
53 15G-3 0.00000 -0.03533 0.00000 0.00000 -0.03709
|
|
54 15G+4 0.00000 0.00000 0.00000 0.02067 0.00000
|
|
55 15G-4 -0.02530 0.00000 0.00000 0.00000 0.00000
|
|
56 2 C 1S 0.00000 0.00000 0.00000 -0.07329 0.00000
|
|
57 2S 0.00000 0.00000 0.00000 0.26047 0.00000
|
|
58 3S 0.00000 0.00000 0.00000 3.48762 0.00000
|
|
59 4S 0.00000 0.00000 0.00000 -16.12864 0.00000
|
|
60 5S 0.00000 0.00000 0.00000 -14.96166 0.00000
|
|
61 6PX 0.00000 0.00000 0.00690 0.00000 0.00000
|
|
62 6PY 0.00000 -0.10074 0.00000 0.00000 -0.10910
|
|
63 6PZ 0.00000 0.00000 0.00000 -0.02340 0.00000
|
|
64 7PX 0.00000 0.00000 -0.22023 0.00000 0.00000
|
|
65 7PY 0.00000 -0.31507 0.00000 0.00000 0.12059
|
|
66 7PZ 0.00000 0.00000 0.00000 -0.26012 0.00000
|
|
67 8PX 0.00000 0.00000 -0.76368 0.00000 0.00000
|
|
68 8PY 0.00000 8.10261 0.00000 0.00000 4.65043
|
|
69 8PZ 0.00000 0.00000 0.00000 5.39940 0.00000
|
|
70 9PX 0.00000 0.00000 -0.20870 0.00000 0.00000
|
|
71 9PY 0.00000 1.40278 0.00000 0.00000 1.34203
|
|
72 9PZ 0.00000 0.00000 0.00000 -1.38662 0.00000
|
|
73 10D 0 0.00000 0.00000 0.00000 0.04918 0.00000
|
|
74 10D+1 0.00000 0.00000 -0.00808 0.00000 0.00000
|
|
75 10D-1 0.00000 0.03189 0.00000 0.00000 -0.04295
|
|
76 10D+2 0.00000 0.00000 0.00000 -0.02418 0.00000
|
|
77 10D-2 -0.02415 0.00000 0.00000 0.00000 0.00000
|
|
78 11D 0 0.00000 0.00000 0.00000 -0.39611 0.00000
|
|
79 11D+1 0.00000 0.00000 -0.03457 0.00000 0.00000
|
|
80 11D-1 0.00000 -1.12071 0.00000 0.00000 -0.60230
|
|
81 11D+2 0.00000 0.00000 0.00000 0.48466 0.00000
|
|
82 11D-2 0.22632 0.00000 0.00000 0.00000 0.00000
|
|
83 12D 0 0.00000 0.00000 0.00000 0.46608 0.00000
|
|
84 12D+1 0.00000 0.00000 0.47318 0.00000 0.00000
|
|
85 12D-1 0.00000 -2.56827 0.00000 0.00000 -4.76839
|
|
86 12D+2 0.00000 0.00000 0.00000 4.39744 0.00000
|
|
87 12D-2 0.12424 0.00000 0.00000 0.00000 0.00000
|
|
88 13F 0 0.00000 0.00000 0.00000 -0.04649 0.00000
|
|
89 13F+1 0.00000 0.00000 -0.03640 0.00000 0.00000
|
|
90 13F-1 0.00000 -0.00958 0.00000 0.00000 0.01158
|
|
91 13F+2 0.00000 0.00000 0.00000 -0.09764 0.00000
|
|
92 13F-2 -0.01394 0.00000 0.00000 0.00000 0.00000
|
|
93 13F+3 0.00000 0.00000 0.04868 0.00000 0.00000
|
|
94 13F-3 0.00000 0.00458 0.00000 0.00000 -0.01313
|
|
95 14F 0 0.00000 0.00000 0.00000 -0.92372 0.00000
|
|
96 14F+1 0.00000 0.00000 0.23245 0.00000 0.00000
|
|
97 14F-1 0.00000 0.21074 0.00000 0.00000 -1.10877
|
|
98 14F+2 0.00000 0.00000 0.00000 -0.35513 0.00000
|
|
99 14F-2 -0.38213 0.00000 0.00000 0.00000 0.00000
|
|
100 14F+3 0.00000 0.00000 0.04676 0.00000 0.00000
|
|
101 14F-3 0.00000 -0.58623 0.00000 0.00000 -0.42124
|
|
102 15G 0 0.00000 0.00000 0.00000 0.04070 0.00000
|
|
103 15G+1 0.00000 0.00000 -0.01062 0.00000 0.00000
|
|
104 15G-1 0.00000 0.04990 0.00000 0.00000 0.06361
|
|
105 15G+2 0.00000 0.00000 0.00000 0.12416 0.00000
|
|
106 15G-2 0.05638 0.00000 0.00000 0.00000 0.00000
|
|
107 15G+3 0.00000 0.00000 -0.06273 0.00000 0.00000
|
|
108 15G-3 0.00000 0.03533 0.00000 0.00000 -0.03709
|
|
109 15G+4 0.00000 0.00000 0.00000 -0.02067 0.00000
|
|
110 15G-4 -0.02530 0.00000 0.00000 0.00000 0.00000
|
|
111 3 H 1S 0.00000 0.02934 0.00000 0.04361 -0.01157
|
|
112 2S 0.00000 -0.85504 0.00000 -0.60036 0.00192
|
|
113 3S 0.00000 -6.88822 0.00000 -10.78617 7.57539
|
|
114 4S 0.00000 -1.03195 0.00000 -0.96796 1.01797
|
|
115 5PX -0.02155 0.00000 0.07817 0.00000 0.00000
|
|
116 5PY 0.00000 0.01551 0.00000 -0.06529 -0.03197
|
|
117 5PZ 0.00000 -0.01459 0.00000 -0.01257 0.01076
|
|
118 6PX 0.18318 0.00000 -0.63338 0.00000 0.00000
|
|
119 6PY 0.00000 0.02195 0.00000 0.72916 0.39238
|
|
120 6PZ 0.00000 0.22313 0.00000 0.25241 -0.01623
|
|
121 7PX -0.43013 0.00000 0.90557 0.00000 0.00000
|
|
122 7PY 0.00000 2.88966 0.00000 3.08772 -2.78389
|
|
123 7PZ 0.00000 1.45944 0.00000 2.50754 -1.95711
|
|
124 8D 0 0.00000 -0.01215 0.00000 -0.01173 -0.00712
|
|
125 8D+1 0.04409 0.00000 0.02580 0.00000 0.00000
|
|
126 8D-1 0.00000 0.01415 0.00000 0.01406 -0.05644
|
|
127 8D+2 0.00000 -0.01308 0.00000 0.00759 0.00652
|
|
128 8D-2 -0.05009 0.00000 0.04303 0.00000 0.00000
|
|
129 9D 0 0.00000 0.12043 0.00000 0.29926 0.32660
|
|
130 9D+1 -0.29689 0.00000 -0.25464 0.00000 0.00000
|
|
131 9D-1 0.00000 -0.50010 0.00000 -0.57427 0.83784
|
|
132 9D+2 0.00000 0.38087 0.00000 0.41267 -0.01609
|
|
133 9D-2 0.54588 0.00000 -0.44525 0.00000 0.00000
|
|
134 10F 0 0.00000 -0.01698 0.00000 -0.03239 0.01655
|
|
135 10F+1 -0.00015 0.00000 0.00921 0.00000 0.00000
|
|
136 10F-1 0.00000 0.00368 0.00000 -0.01587 -0.04829
|
|
137 10F+2 0.00000 -0.02158 0.00000 -0.02826 0.02795
|
|
138 10F-2 -0.02155 0.00000 0.01478 0.00000 0.00000
|
|
139 10F+3 0.02309 0.00000 -0.02449 0.00000 0.00000
|
|
140 10F-3 0.00000 -0.02051 0.00000 -0.02718 0.00856
|
|
141 4 H 1S 0.00000 -0.02934 0.00000 0.04361 0.01157
|
|
142 2S 0.00000 0.85504 0.00000 -0.60036 -0.00192
|
|
143 3S 0.00000 6.88822 0.00000 -10.78617 -7.57539
|
|
144 4S 0.00000 1.03195 0.00000 -0.96796 -1.01797
|
|
145 5PX 0.02155 0.00000 0.07817 0.00000 0.00000
|
|
146 5PY 0.00000 0.01551 0.00000 0.06529 -0.03197
|
|
147 5PZ 0.00000 0.01459 0.00000 -0.01257 -0.01076
|
|
148 6PX -0.18318 0.00000 -0.63338 0.00000 0.00000
|
|
149 6PY 0.00000 0.02195 0.00000 -0.72916 0.39238
|
|
150 6PZ 0.00000 -0.22313 0.00000 0.25241 0.01623
|
|
151 7PX 0.43013 0.00000 0.90557 0.00000 0.00000
|
|
152 7PY 0.00000 2.88966 0.00000 -3.08772 -2.78389
|
|
153 7PZ 0.00000 -1.45944 0.00000 2.50754 1.95711
|
|
154 8D 0 0.00000 0.01215 0.00000 -0.01173 0.00712
|
|
155 8D+1 -0.04409 0.00000 0.02580 0.00000 0.00000
|
|
156 8D-1 0.00000 0.01415 0.00000 -0.01406 -0.05644
|
|
157 8D+2 0.00000 0.01308 0.00000 0.00759 -0.00652
|
|
158 8D-2 -0.05009 0.00000 -0.04303 0.00000 0.00000
|
|
159 9D 0 0.00000 -0.12043 0.00000 0.29926 -0.32660
|
|
160 9D+1 0.29689 0.00000 -0.25464 0.00000 0.00000
|
|
161 9D-1 0.00000 -0.50010 0.00000 0.57427 0.83784
|
|
162 9D+2 0.00000 -0.38087 0.00000 0.41267 0.01609
|
|
163 9D-2 0.54588 0.00000 0.44525 0.00000 0.00000
|
|
164 10F 0 0.00000 0.01698 0.00000 -0.03239 -0.01655
|
|
165 10F+1 0.00015 0.00000 0.00921 0.00000 0.00000
|
|
166 10F-1 0.00000 0.00368 0.00000 0.01587 -0.04829
|
|
167 10F+2 0.00000 0.02158 0.00000 -0.02826 -0.02795
|
|
168 10F-2 -0.02155 0.00000 -0.01478 0.00000 0.00000
|
|
169 10F+3 -0.02309 0.00000 -0.02449 0.00000 0.00000
|
|
170 10F-3 0.00000 -0.02051 0.00000 0.02718 0.00856
|
|
171 5 H 1S 0.00000 0.02934 0.00000 -0.04361 0.01157
|
|
172 2S 0.00000 -0.85504 0.00000 0.60036 -0.00192
|
|
173 3S 0.00000 -6.88822 0.00000 10.78617 -7.57539
|
|
174 4S 0.00000 -1.03195 0.00000 0.96796 -1.01797
|
|
175 5PX -0.02155 0.00000 0.07817 0.00000 0.00000
|
|
176 5PY 0.00000 0.01551 0.00000 0.06529 0.03197
|
|
177 5PZ 0.00000 0.01459 0.00000 -0.01257 0.01076
|
|
178 6PX 0.18318 0.00000 -0.63338 0.00000 0.00000
|
|
179 6PY 0.00000 0.02195 0.00000 -0.72916 -0.39238
|
|
180 6PZ 0.00000 -0.22313 0.00000 0.25241 -0.01623
|
|
181 7PX -0.43013 0.00000 0.90557 0.00000 0.00000
|
|
182 7PY 0.00000 2.88966 0.00000 -3.08772 2.78389
|
|
183 7PZ 0.00000 -1.45944 0.00000 2.50754 -1.95711
|
|
184 8D 0 0.00000 -0.01215 0.00000 0.01173 0.00712
|
|
185 8D+1 -0.04409 0.00000 -0.02580 0.00000 0.00000
|
|
186 8D-1 0.00000 -0.01415 0.00000 0.01406 -0.05644
|
|
187 8D+2 0.00000 -0.01308 0.00000 -0.00759 -0.00652
|
|
188 8D-2 -0.05009 0.00000 0.04303 0.00000 0.00000
|
|
189 9D 0 0.00000 0.12043 0.00000 -0.29926 -0.32660
|
|
190 9D+1 0.29689 0.00000 0.25464 0.00000 0.00000
|
|
191 9D-1 0.00000 0.50010 0.00000 -0.57427 0.83784
|
|
192 9D+2 0.00000 0.38087 0.00000 -0.41267 0.01609
|
|
193 9D-2 0.54588 0.00000 -0.44525 0.00000 0.00000
|
|
194 10F 0 0.00000 0.01698 0.00000 -0.03239 0.01655
|
|
195 10F+1 -0.00015 0.00000 0.00921 0.00000 0.00000
|
|
196 10F-1 0.00000 0.00368 0.00000 0.01587 0.04829
|
|
197 10F+2 0.00000 0.02158 0.00000 -0.02826 0.02795
|
|
198 10F-2 0.02155 0.00000 -0.01478 0.00000 0.00000
|
|
199 10F+3 0.02309 0.00000 -0.02449 0.00000 0.00000
|
|
200 10F-3 0.00000 -0.02051 0.00000 0.02718 -0.00856
|
|
201 6 H 1S 0.00000 -0.02934 0.00000 -0.04361 -0.01157
|
|
202 2S 0.00000 0.85504 0.00000 0.60036 0.00192
|
|
203 3S 0.00000 6.88822 0.00000 10.78617 7.57539
|
|
204 4S 0.00000 1.03195 0.00000 0.96796 1.01797
|
|
205 5PX 0.02155 0.00000 0.07817 0.00000 0.00000
|
|
206 5PY 0.00000 0.01551 0.00000 -0.06529 0.03197
|
|
207 5PZ 0.00000 -0.01459 0.00000 -0.01257 -0.01076
|
|
208 6PX -0.18318 0.00000 -0.63338 0.00000 0.00000
|
|
209 6PY 0.00000 0.02195 0.00000 0.72916 -0.39238
|
|
210 6PZ 0.00000 0.22313 0.00000 0.25241 0.01623
|
|
211 7PX 0.43013 0.00000 0.90557 0.00000 0.00000
|
|
212 7PY 0.00000 2.88966 0.00000 3.08772 2.78389
|
|
213 7PZ 0.00000 1.45944 0.00000 2.50754 1.95711
|
|
214 8D 0 0.00000 0.01215 0.00000 0.01173 -0.00712
|
|
215 8D+1 0.04409 0.00000 -0.02580 0.00000 0.00000
|
|
216 8D-1 0.00000 -0.01415 0.00000 -0.01406 -0.05644
|
|
217 8D+2 0.00000 0.01308 0.00000 -0.00759 0.00652
|
|
218 8D-2 -0.05009 0.00000 -0.04303 0.00000 0.00000
|
|
219 9D 0 0.00000 -0.12043 0.00000 -0.29926 0.32660
|
|
220 9D+1 -0.29689 0.00000 0.25464 0.00000 0.00000
|
|
221 9D-1 0.00000 0.50010 0.00000 0.57427 0.83784
|
|
222 9D+2 0.00000 -0.38087 0.00000 -0.41267 -0.01609
|
|
223 9D-2 0.54588 0.00000 0.44525 0.00000 0.00000
|
|
224 10F 0 0.00000 -0.01698 0.00000 -0.03239 -0.01655
|
|
225 10F+1 0.00015 0.00000 0.00921 0.00000 0.00000
|
|
226 10F-1 0.00000 0.00368 0.00000 -0.01587 0.04829
|
|
227 10F+2 0.00000 -0.02158 0.00000 -0.02826 -0.02795
|
|
228 10F-2 0.02155 0.00000 0.01478 0.00000 0.00000
|
|
229 10F+3 -0.02309 0.00000 -0.02449 0.00000 0.00000
|
|
230 10F-3 0.00000 -0.02051 0.00000 -0.02718 -0.00856
|
|
81 82 83 84 85
|
|
(AU)--V (AG)--V (B2G)--V (AG)--V (B3G)--V
|
|
Eigenvalues -- 2.63990 2.65399 2.66000 2.67806 2.68561
|
|
1 1 C 1S 0.00000 0.04535 0.00000 0.02442 0.00000
|
|
2 2S 0.00000 -0.08559 0.00000 -0.04819 0.00000
|
|
3 3S 0.00000 -0.89302 0.00000 -0.92329 0.00000
|
|
4 4S 0.00000 6.74190 0.00000 8.17209 0.00000
|
|
5 5S 0.00000 4.24121 0.00000 1.64864 0.00000
|
|
6 6PX 0.00000 0.00000 -0.00507 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.01780
|
|
8 6PZ 0.00000 -0.03465 0.00000 -0.07465 0.00000
|
|
9 7PX 0.00000 0.00000 0.01196 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.47172
|
|
11 7PZ 0.00000 -0.03421 0.00000 -0.31002 0.00000
|
|
12 8PX 0.00000 0.00000 0.97690 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 -7.75457
|
|
14 8PZ 0.00000 3.79466 0.00000 2.34419 0.00000
|
|
15 9PX 0.00000 0.00000 0.42554 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.24952
|
|
17 9PZ 0.00000 0.68801 0.00000 0.11020 0.00000
|
|
18 10D 0 0.00000 -0.00446 0.00000 0.04003 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.05592 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.01618
|
|
21 10D+2 0.00000 -0.01268 0.00000 0.02402 0.00000
|
|
22 10D-2 -0.05732 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.07408 0.00000 -0.39373 0.00000
|
|
24 11D+1 0.00000 0.00000 0.38559 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.22601
|
|
26 11D+2 0.00000 -0.42708 0.00000 -0.59428 0.00000
|
|
27 11D-2 0.08357 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 1.30196 0.00000 -1.86801 0.00000
|
|
29 12D+1 0.00000 0.00000 -0.05021 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 -10.35173
|
|
31 12D+2 0.00000 -0.73954 0.00000 -1.63708 0.00000
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32 12D-2 1.78099 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.00000 -0.04319 0.00000 -0.04723 0.00000
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34 13F+1 0.00000 0.00000 0.01480 0.00000 0.00000
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35 13F-1 0.00000 0.00000 0.00000 0.00000 -0.00557
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36 13F+2 0.00000 -0.03348 0.00000 -0.02066 0.00000
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37 13F-2 -0.00307 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 -0.02930 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00145
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40 14F 0 0.00000 0.40777 0.00000 -0.13383 0.00000
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41 14F+1 0.00000 0.00000 -0.45142 0.00000 0.00000
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42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.81923
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43 14F+2 0.00000 -0.23411 0.00000 -0.33292 0.00000
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44 14F-2 1.19668 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 -0.39296 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.21055
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47 15G 0 0.00000 -0.01042 0.00000 0.02408 0.00000
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48 15G+1 0.00000 0.00000 0.01345 0.00000 0.00000
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49 15G-1 0.00000 0.00000 0.00000 0.00000 0.10068
|
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50 15G+2 0.00000 -0.02252 0.00000 0.04711 0.00000
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51 15G-2 0.06555 0.00000 0.00000 0.00000 0.00000
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52 15G+3 0.00000 0.00000 -0.09220 0.00000 0.00000
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53 15G-3 0.00000 0.00000 0.00000 0.00000 0.05806
|
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54 15G+4 0.00000 -0.00599 0.00000 0.03285 0.00000
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55 15G-4 -0.12323 0.00000 0.00000 0.00000 0.00000
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56 2 C 1S 0.00000 0.04535 0.00000 0.02442 0.00000
|
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57 2S 0.00000 -0.08559 0.00000 -0.04819 0.00000
|
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58 3S 0.00000 -0.89302 0.00000 -0.92329 0.00000
|
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59 4S 0.00000 6.74190 0.00000 8.17209 0.00000
|
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60 5S 0.00000 4.24121 0.00000 1.64864 0.00000
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61 6PX 0.00000 0.00000 0.00507 0.00000 0.00000
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62 6PY 0.00000 0.00000 0.00000 0.00000 -0.01780
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63 6PZ 0.00000 0.03465 0.00000 0.07465 0.00000
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64 7PX 0.00000 0.00000 -0.01196 0.00000 0.00000
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65 7PY 0.00000 0.00000 0.00000 0.00000 -0.47172
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66 7PZ 0.00000 0.03421 0.00000 0.31002 0.00000
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67 8PX 0.00000 0.00000 -0.97690 0.00000 0.00000
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68 8PY 0.00000 0.00000 0.00000 0.00000 7.75457
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69 8PZ 0.00000 -3.79466 0.00000 -2.34419 0.00000
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70 9PX 0.00000 0.00000 -0.42554 0.00000 0.00000
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71 9PY 0.00000 0.00000 0.00000 0.00000 -0.24952
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72 9PZ 0.00000 -0.68801 0.00000 -0.11020 0.00000
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73 10D 0 0.00000 -0.00446 0.00000 0.04003 0.00000
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74 10D+1 0.00000 0.00000 -0.05592 0.00000 0.00000
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75 10D-1 0.00000 0.00000 0.00000 0.00000 0.01618
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76 10D+2 0.00000 -0.01268 0.00000 0.02402 0.00000
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77 10D-2 0.05732 0.00000 0.00000 0.00000 0.00000
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78 11D 0 0.00000 -0.07408 0.00000 -0.39373 0.00000
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79 11D+1 0.00000 0.00000 0.38559 0.00000 0.00000
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80 11D-1 0.00000 0.00000 0.00000 0.00000 0.22601
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81 11D+2 0.00000 -0.42708 0.00000 -0.59428 0.00000
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82 11D-2 -0.08357 0.00000 0.00000 0.00000 0.00000
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83 12D 0 0.00000 1.30196 0.00000 -1.86801 0.00000
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84 12D+1 0.00000 0.00000 -0.05021 0.00000 0.00000
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85 12D-1 0.00000 0.00000 0.00000 0.00000 -10.35173
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86 12D+2 0.00000 -0.73954 0.00000 -1.63708 0.00000
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87 12D-2 -1.78099 0.00000 0.00000 0.00000 0.00000
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88 13F 0 0.00000 0.04319 0.00000 0.04723 0.00000
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89 13F+1 0.00000 0.00000 -0.01480 0.00000 0.00000
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90 13F-1 0.00000 0.00000 0.00000 0.00000 0.00557
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91 13F+2 0.00000 0.03348 0.00000 0.02066 0.00000
|
|
92 13F-2 -0.00307 0.00000 0.00000 0.00000 0.00000
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|
93 13F+3 0.00000 0.00000 0.02930 0.00000 0.00000
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|
94 13F-3 0.00000 0.00000 0.00000 0.00000 -0.00145
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|
95 14F 0 0.00000 -0.40777 0.00000 0.13383 0.00000
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96 14F+1 0.00000 0.00000 0.45142 0.00000 0.00000
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|
97 14F-1 0.00000 0.00000 0.00000 0.00000 0.81923
|
|
98 14F+2 0.00000 0.23411 0.00000 0.33292 0.00000
|
|
99 14F-2 1.19668 0.00000 0.00000 0.00000 0.00000
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|
100 14F+3 0.00000 0.00000 0.39296 0.00000 0.00000
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|
101 14F-3 0.00000 0.00000 0.00000 0.00000 -0.21055
|
|
102 15G 0 0.00000 -0.01042 0.00000 0.02408 0.00000
|
|
103 15G+1 0.00000 0.00000 0.01345 0.00000 0.00000
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|
104 15G-1 0.00000 0.00000 0.00000 0.00000 0.10068
|
|
105 15G+2 0.00000 -0.02252 0.00000 0.04711 0.00000
|
|
106 15G-2 -0.06555 0.00000 0.00000 0.00000 0.00000
|
|
107 15G+3 0.00000 0.00000 -0.09220 0.00000 0.00000
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|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.05806
|
|
109 15G+4 0.00000 -0.00599 0.00000 0.03285 0.00000
|
|
110 15G-4 0.12323 0.00000 0.00000 0.00000 0.00000
|
|
111 3 H 1S 0.00000 0.01802 0.00000 0.02146 -0.00488
|
|
112 2S 0.00000 0.09250 0.00000 -0.39268 0.53232
|
|
113 3S 0.00000 -5.05356 0.00000 -4.28068 12.41991
|
|
114 4S 0.00000 -0.88246 0.00000 -0.29741 -0.34471
|
|
115 5PX -0.00900 0.00000 -0.02801 0.00000 0.00000
|
|
116 5PY 0.00000 0.00140 0.00000 -0.03346 0.01703
|
|
117 5PZ 0.00000 -0.02082 0.00000 0.03353 0.00735
|
|
118 6PX 0.09370 0.00000 0.26668 0.00000 0.00000
|
|
119 6PY 0.00000 -0.11263 0.00000 0.34959 -0.34023
|
|
120 6PZ 0.00000 0.14655 0.00000 -0.31995 -0.20614
|
|
121 7PX -1.58552 0.00000 -0.80197 0.00000 0.00000
|
|
122 7PY 0.00000 2.67645 0.00000 0.94018 -3.81071
|
|
123 7PZ 0.00000 0.57326 0.00000 2.38333 -0.62810
|
|
124 8D 0 0.00000 0.01486 0.00000 0.02236 0.05752
|
|
125 8D+1 -0.00782 0.00000 -0.07012 0.00000 0.00000
|
|
126 8D-1 0.00000 -0.01062 0.00000 0.04890 -0.00867
|
|
127 8D+2 0.00000 -0.06591 0.00000 0.01321 -0.03903
|
|
128 8D-2 -0.05352 0.00000 -0.01187 0.00000 0.00000
|
|
129 9D 0 0.00000 -0.05345 0.00000 -0.29274 -0.61368
|
|
130 9D+1 0.31287 0.00000 0.75050 0.00000 0.00000
|
|
131 9D-1 0.00000 -0.07961 0.00000 -0.74300 0.21300
|
|
132 9D+2 0.00000 0.81420 0.00000 0.00525 0.21778
|
|
133 9D-2 0.85836 0.00000 0.29096 0.00000 0.00000
|
|
134 10F 0 0.00000 -0.00854 0.00000 0.00686 -0.00102
|
|
135 10F+1 -0.00251 0.00000 -0.00893 0.00000 0.00000
|
|
136 10F-1 0.00000 -0.00881 0.00000 0.04570 0.00093
|
|
137 10F+2 0.00000 -0.01908 0.00000 -0.03181 -0.00636
|
|
138 10F-2 -0.04949 0.00000 -0.03080 0.00000 0.00000
|
|
139 10F+3 0.05213 0.00000 0.03380 0.00000 0.00000
|
|
140 10F-3 0.00000 -0.03099 0.00000 0.00891 -0.00317
|
|
141 4 H 1S 0.00000 0.01802 0.00000 0.02146 0.00488
|
|
142 2S 0.00000 0.09250 0.00000 -0.39268 -0.53232
|
|
143 3S 0.00000 -5.05356 0.00000 -4.28068 -12.41991
|
|
144 4S 0.00000 -0.88246 0.00000 -0.29741 0.34471
|
|
145 5PX 0.00900 0.00000 -0.02801 0.00000 0.00000
|
|
146 5PY 0.00000 -0.00140 0.00000 0.03346 0.01703
|
|
147 5PZ 0.00000 -0.02082 0.00000 0.03353 -0.00735
|
|
148 6PX -0.09370 0.00000 0.26668 0.00000 0.00000
|
|
149 6PY 0.00000 0.11263 0.00000 -0.34959 -0.34023
|
|
150 6PZ 0.00000 0.14655 0.00000 -0.31995 0.20614
|
|
151 7PX 1.58552 0.00000 -0.80197 0.00000 0.00000
|
|
152 7PY 0.00000 -2.67645 0.00000 -0.94018 -3.81071
|
|
153 7PZ 0.00000 0.57326 0.00000 2.38333 0.62810
|
|
154 8D 0 0.00000 0.01486 0.00000 0.02236 -0.05752
|
|
155 8D+1 0.00782 0.00000 -0.07012 0.00000 0.00000
|
|
156 8D-1 0.00000 0.01062 0.00000 -0.04890 -0.00867
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|
157 8D+2 0.00000 -0.06591 0.00000 0.01321 0.03903
|
|
158 8D-2 -0.05352 0.00000 0.01187 0.00000 0.00000
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|
159 9D 0 0.00000 -0.05345 0.00000 -0.29274 0.61368
|
|
160 9D+1 -0.31287 0.00000 0.75050 0.00000 0.00000
|
|
161 9D-1 0.00000 0.07961 0.00000 0.74300 0.21300
|
|
162 9D+2 0.00000 0.81420 0.00000 0.00525 -0.21778
|
|
163 9D-2 0.85836 0.00000 -0.29096 0.00000 0.00000
|
|
164 10F 0 0.00000 -0.00854 0.00000 0.00686 0.00102
|
|
165 10F+1 0.00251 0.00000 -0.00893 0.00000 0.00000
|
|
166 10F-1 0.00000 0.00881 0.00000 -0.04570 0.00093
|
|
167 10F+2 0.00000 -0.01908 0.00000 -0.03181 0.00636
|
|
168 10F-2 -0.04949 0.00000 0.03080 0.00000 0.00000
|
|
169 10F+3 -0.05213 0.00000 0.03380 0.00000 0.00000
|
|
170 10F-3 0.00000 0.03099 0.00000 -0.00891 -0.00317
|
|
171 5 H 1S 0.00000 0.01802 0.00000 0.02146 0.00488
|
|
172 2S 0.00000 0.09250 0.00000 -0.39268 -0.53232
|
|
173 3S 0.00000 -5.05356 0.00000 -4.28068 -12.41991
|
|
174 4S 0.00000 -0.88246 0.00000 -0.29741 0.34471
|
|
175 5PX 0.00900 0.00000 0.02801 0.00000 0.00000
|
|
176 5PY 0.00000 0.00140 0.00000 -0.03346 -0.01703
|
|
177 5PZ 0.00000 0.02082 0.00000 -0.03353 0.00735
|
|
178 6PX -0.09370 0.00000 -0.26668 0.00000 0.00000
|
|
179 6PY 0.00000 -0.11263 0.00000 0.34959 0.34023
|
|
180 6PZ 0.00000 -0.14655 0.00000 0.31995 -0.20614
|
|
181 7PX 1.58552 0.00000 0.80197 0.00000 0.00000
|
|
182 7PY 0.00000 2.67645 0.00000 0.94018 3.81071
|
|
183 7PZ 0.00000 -0.57326 0.00000 -2.38333 -0.62810
|
|
184 8D 0 0.00000 0.01486 0.00000 0.02236 -0.05752
|
|
185 8D+1 -0.00782 0.00000 -0.07012 0.00000 0.00000
|
|
186 8D-1 0.00000 0.01062 0.00000 -0.04890 -0.00867
|
|
187 8D+2 0.00000 -0.06591 0.00000 0.01321 0.03903
|
|
188 8D-2 0.05352 0.00000 0.01187 0.00000 0.00000
|
|
189 9D 0 0.00000 -0.05345 0.00000 -0.29274 0.61368
|
|
190 9D+1 0.31287 0.00000 0.75050 0.00000 0.00000
|
|
191 9D-1 0.00000 0.07961 0.00000 0.74300 0.21300
|
|
192 9D+2 0.00000 0.81420 0.00000 0.00525 -0.21778
|
|
193 9D-2 -0.85836 0.00000 -0.29096 0.00000 0.00000
|
|
194 10F 0 0.00000 0.00854 0.00000 -0.00686 -0.00102
|
|
195 10F+1 0.00251 0.00000 0.00893 0.00000 0.00000
|
|
196 10F-1 0.00000 -0.00881 0.00000 0.04570 -0.00093
|
|
197 10F+2 0.00000 0.01908 0.00000 0.03181 -0.00636
|
|
198 10F-2 -0.04949 0.00000 -0.03080 0.00000 0.00000
|
|
199 10F+3 -0.05213 0.00000 -0.03380 0.00000 0.00000
|
|
200 10F-3 0.00000 -0.03099 0.00000 0.00891 0.00317
|
|
201 6 H 1S 0.00000 0.01802 0.00000 0.02146 -0.00488
|
|
202 2S 0.00000 0.09250 0.00000 -0.39268 0.53232
|
|
203 3S 0.00000 -5.05356 0.00000 -4.28068 12.41991
|
|
204 4S 0.00000 -0.88246 0.00000 -0.29741 -0.34471
|
|
205 5PX -0.00900 0.00000 0.02801 0.00000 0.00000
|
|
206 5PY 0.00000 -0.00140 0.00000 0.03346 -0.01703
|
|
207 5PZ 0.00000 0.02082 0.00000 -0.03353 -0.00735
|
|
208 6PX 0.09370 0.00000 -0.26668 0.00000 0.00000
|
|
209 6PY 0.00000 0.11263 0.00000 -0.34959 0.34023
|
|
210 6PZ 0.00000 -0.14655 0.00000 0.31995 0.20614
|
|
211 7PX -1.58552 0.00000 0.80197 0.00000 0.00000
|
|
212 7PY 0.00000 -2.67645 0.00000 -0.94018 3.81071
|
|
213 7PZ 0.00000 -0.57326 0.00000 -2.38333 0.62810
|
|
214 8D 0 0.00000 0.01486 0.00000 0.02236 0.05752
|
|
215 8D+1 0.00782 0.00000 -0.07012 0.00000 0.00000
|
|
216 8D-1 0.00000 -0.01062 0.00000 0.04890 -0.00867
|
|
217 8D+2 0.00000 -0.06591 0.00000 0.01321 -0.03903
|
|
218 8D-2 0.05352 0.00000 -0.01187 0.00000 0.00000
|
|
219 9D 0 0.00000 -0.05345 0.00000 -0.29274 -0.61368
|
|
220 9D+1 -0.31287 0.00000 0.75050 0.00000 0.00000
|
|
221 9D-1 0.00000 -0.07961 0.00000 -0.74300 0.21300
|
|
222 9D+2 0.00000 0.81420 0.00000 0.00525 0.21778
|
|
223 9D-2 -0.85836 0.00000 0.29096 0.00000 0.00000
|
|
224 10F 0 0.00000 0.00854 0.00000 -0.00686 0.00102
|
|
225 10F+1 -0.00251 0.00000 0.00893 0.00000 0.00000
|
|
226 10F-1 0.00000 0.00881 0.00000 -0.04570 -0.00093
|
|
227 10F+2 0.00000 0.01908 0.00000 0.03181 0.00636
|
|
228 10F-2 -0.04949 0.00000 0.03080 0.00000 0.00000
|
|
229 10F+3 0.05213 0.00000 -0.03380 0.00000 0.00000
|
|
230 10F-3 0.00000 0.03099 0.00000 -0.00891 0.00317
|
|
86 87 88 89 90
|
|
(B2U)--V (B1G)--V (B1U)--V (AG)--V (B1U)--V
|
|
Eigenvalues -- 2.78976 2.80189 2.82733 2.90118 2.95120
|
|
1 1 C 1S 0.00000 0.00000 0.01620 0.02597 0.02805
|
|
2 2S 0.00000 0.00000 -0.04869 -0.11023 -0.08679
|
|
3 3S 0.00000 0.00000 -0.90841 -1.24183 -1.29510
|
|
4 4S 0.00000 0.00000 6.40012 3.20605 7.75414
|
|
5 5S 0.00000 0.00000 -4.58939 1.34088 4.78560
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY -0.00615 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.02785 0.04706 -0.06886
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY -0.06154 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.29710 0.04371 0.39266
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 1.42205 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 -1.77331 0.56945 -3.61582
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.29210 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 2.07805 -0.42152 -0.97876
|
|
18 10D 0 0.00000 0.00000 -0.06978 0.05740 0.01871
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.03839 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.02269 0.05667 0.01671
|
|
22 10D-2 0.00000 0.05876 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.72992 -0.31633 -0.12012
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 -0.57718 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.07080 -0.46568 -0.48383
|
|
27 11D-2 0.00000 -0.47140 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 2.66610 -0.15801 0.36895
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.91852 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 2.21163 -1.14600 -0.27288
|
|
32 12D-2 0.00000 -0.62816 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.02731 -0.02874 -0.09516
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 -0.01953 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.03796 -0.02477 -0.02066
|
|
37 13F-2 0.00000 -0.05143 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 -0.02606 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.03565 0.01492 0.34760
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 -0.46152 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 -0.89389 0.03956 -0.19165
|
|
44 14F-2 0.00000 -0.01655 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.22435 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 -0.01547 0.00882 0.10387
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 -0.05217 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 -0.06786 0.05670 0.10874
|
|
51 15G-2 0.00000 -0.01534 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00737 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 -0.03703 0.05865 0.05115
|
|
55 15G-4 0.00000 0.08767 0.00000 0.00000 0.00000
|
|
56 2 C 1S 0.00000 0.00000 -0.01620 0.02597 -0.02805
|
|
57 2S 0.00000 0.00000 0.04869 -0.11023 0.08679
|
|
58 3S 0.00000 0.00000 0.90841 -1.24183 1.29510
|
|
59 4S 0.00000 0.00000 -6.40012 3.20605 -7.75414
|
|
60 5S 0.00000 0.00000 4.58939 1.34088 -4.78560
|
|
61 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 6PY -0.00615 0.00000 0.00000 0.00000 0.00000
|
|
63 6PZ 0.00000 0.00000 0.02785 -0.04706 -0.06886
|
|
64 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 7PY -0.06154 0.00000 0.00000 0.00000 0.00000
|
|
66 7PZ 0.00000 0.00000 0.29710 -0.04371 0.39266
|
|
67 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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68 8PY 1.42205 0.00000 0.00000 0.00000 0.00000
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69 8PZ 0.00000 0.00000 -1.77331 -0.56945 -3.61582
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70 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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71 9PY 0.29210 0.00000 0.00000 0.00000 0.00000
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72 9PZ 0.00000 0.00000 2.07805 0.42152 -0.97876
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73 10D 0 0.00000 0.00000 0.06978 0.05740 -0.01871
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74 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 10D-1 -0.03839 0.00000 0.00000 0.00000 0.00000
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76 10D+2 0.00000 0.00000 0.02269 0.05667 -0.01671
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77 10D-2 0.00000 0.05876 0.00000 0.00000 0.00000
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78 11D 0 0.00000 0.00000 -0.72992 -0.31633 0.12012
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79 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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80 11D-1 0.57718 0.00000 0.00000 0.00000 0.00000
|
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81 11D+2 0.00000 0.00000 0.07080 -0.46568 0.48383
|
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82 11D-2 0.00000 -0.47140 0.00000 0.00000 0.00000
|
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83 12D 0 0.00000 0.00000 -2.66610 -0.15801 -0.36895
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84 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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85 12D-1 -0.91852 0.00000 0.00000 0.00000 0.00000
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86 12D+2 0.00000 0.00000 -2.21163 -1.14600 0.27288
|
|
87 12D-2 0.00000 -0.62816 0.00000 0.00000 0.00000
|
|
88 13F 0 0.00000 0.00000 -0.02731 0.02874 -0.09516
|
|
89 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
90 13F-1 -0.01953 0.00000 0.00000 0.00000 0.00000
|
|
91 13F+2 0.00000 0.00000 0.03796 0.02477 -0.02066
|
|
92 13F-2 0.00000 0.05143 0.00000 0.00000 0.00000
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
94 13F-3 -0.02606 0.00000 0.00000 0.00000 0.00000
|
|
95 14F 0 0.00000 0.00000 -0.03565 -0.01492 0.34760
|
|
96 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 14F-1 -0.46152 0.00000 0.00000 0.00000 0.00000
|
|
98 14F+2 0.00000 0.00000 -0.89389 -0.03956 -0.19165
|
|
99 14F-2 0.00000 0.01655 0.00000 0.00000 0.00000
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 14F-3 0.22435 0.00000 0.00000 0.00000 0.00000
|
|
102 15G 0 0.00000 0.00000 0.01547 0.00882 -0.10387
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 15G-1 0.05217 0.00000 0.00000 0.00000 0.00000
|
|
105 15G+2 0.00000 0.00000 0.06786 0.05670 -0.10874
|
|
106 15G-2 0.00000 -0.01534 0.00000 0.00000 0.00000
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 15G-3 -0.00737 0.00000 0.00000 0.00000 0.00000
|
|
109 15G+4 0.00000 0.00000 0.03703 0.05865 -0.05115
|
|
110 15G-4 0.00000 0.08767 0.00000 0.00000 0.00000
|
|
111 3 H 1S -0.01373 0.00000 0.02133 -0.00272 0.02375
|
|
112 2S 0.07633 0.00000 -0.46303 0.02566 0.30178
|
|
113 3S -1.00958 0.00000 1.03021 -2.50118 -2.08367
|
|
114 4S -0.11728 0.00000 -0.56999 0.03707 -0.36430
|
|
115 5PX 0.00000 0.03808 0.00000 0.00000 0.00000
|
|
116 5PY 0.00467 0.00000 0.03668 -0.05881 -0.00794
|
|
117 5PZ -0.01301 0.00000 -0.02734 -0.00007 -0.00270
|
|
118 6PX 0.00000 -0.33741 0.00000 0.00000 0.00000
|
|
119 6PY -0.10876 0.00000 -0.30084 0.60953 -0.03660
|
|
120 6PZ 0.03727 0.00000 0.35835 0.05477 -0.12497
|
|
121 7PX 0.00000 0.94553 0.00000 0.00000 0.00000
|
|
122 7PY 0.04426 0.00000 1.48868 -0.04016 0.73295
|
|
123 7PZ 0.29142 0.00000 -1.50290 1.13771 1.48648
|
|
124 8D 0 -0.00705 0.00000 -0.02453 0.05472 0.04952
|
|
125 8D+1 0.00000 0.05288 0.00000 0.00000 0.00000
|
|
126 8D-1 0.05202 0.00000 -0.00658 -0.03496 0.03371
|
|
127 8D+2 0.04769 0.00000 -0.04192 0.00638 -0.01460
|
|
128 8D-2 0.00000 0.03783 0.00000 0.00000 0.00000
|
|
129 9D 0 -0.09188 0.00000 0.44398 -0.66946 -0.72524
|
|
130 9D+1 0.00000 -0.61368 0.00000 0.00000 0.00000
|
|
131 9D-1 -0.50984 0.00000 0.08912 0.05134 -0.58859
|
|
132 9D+2 -0.60617 0.00000 0.57021 -0.02554 0.16829
|
|
133 9D-2 0.00000 -0.51623 0.00000 0.00000 0.00000
|
|
134 10F 0 0.01289 0.00000 -0.01392 -0.00056 0.01420
|
|
135 10F+1 0.00000 0.00354 0.00000 0.00000 0.00000
|
|
136 10F-1 0.02056 0.00000 -0.05097 0.04690 0.05409
|
|
137 10F+2 0.00637 0.00000 0.00312 -0.01873 -0.04050
|
|
138 10F-2 0.00000 0.03858 0.00000 0.00000 0.00000
|
|
139 10F+3 0.00000 -0.02416 0.00000 0.00000 0.00000
|
|
140 10F-3 0.00992 0.00000 -0.02397 0.01202 0.00032
|
|
141 4 H 1S 0.01373 0.00000 0.02133 -0.00272 0.02375
|
|
142 2S -0.07633 0.00000 -0.46303 0.02566 0.30178
|
|
143 3S 1.00958 0.00000 1.03021 -2.50118 -2.08367
|
|
144 4S 0.11728 0.00000 -0.56999 0.03707 -0.36430
|
|
145 5PX 0.00000 -0.03808 0.00000 0.00000 0.00000
|
|
146 5PY 0.00467 0.00000 -0.03668 0.05881 0.00794
|
|
147 5PZ 0.01301 0.00000 -0.02734 -0.00007 -0.00270
|
|
148 6PX 0.00000 0.33741 0.00000 0.00000 0.00000
|
|
149 6PY -0.10876 0.00000 0.30084 -0.60953 0.03660
|
|
150 6PZ -0.03727 0.00000 0.35835 0.05477 -0.12497
|
|
151 7PX 0.00000 -0.94553 0.00000 0.00000 0.00000
|
|
152 7PY 0.04426 0.00000 -1.48868 0.04016 -0.73295
|
|
153 7PZ -0.29142 0.00000 -1.50290 1.13771 1.48648
|
|
154 8D 0 0.00705 0.00000 -0.02453 0.05472 0.04952
|
|
155 8D+1 0.00000 -0.05288 0.00000 0.00000 0.00000
|
|
156 8D-1 0.05202 0.00000 0.00658 0.03496 -0.03371
|
|
157 8D+2 -0.04769 0.00000 -0.04192 0.00638 -0.01460
|
|
158 8D-2 0.00000 0.03783 0.00000 0.00000 0.00000
|
|
159 9D 0 0.09188 0.00000 0.44398 -0.66946 -0.72524
|
|
160 9D+1 0.00000 0.61368 0.00000 0.00000 0.00000
|
|
161 9D-1 -0.50984 0.00000 -0.08912 -0.05134 0.58859
|
|
162 9D+2 0.60617 0.00000 0.57021 -0.02554 0.16829
|
|
163 9D-2 0.00000 -0.51623 0.00000 0.00000 0.00000
|
|
164 10F 0 -0.01289 0.00000 -0.01392 -0.00056 0.01420
|
|
165 10F+1 0.00000 -0.00354 0.00000 0.00000 0.00000
|
|
166 10F-1 0.02056 0.00000 0.05097 -0.04690 -0.05409
|
|
167 10F+2 -0.00637 0.00000 0.00312 -0.01873 -0.04050
|
|
168 10F-2 0.00000 0.03858 0.00000 0.00000 0.00000
|
|
169 10F+3 0.00000 0.02416 0.00000 0.00000 0.00000
|
|
170 10F-3 0.00992 0.00000 0.02397 -0.01202 -0.00032
|
|
171 5 H 1S -0.01373 0.00000 -0.02133 -0.00272 -0.02375
|
|
172 2S 0.07633 0.00000 0.46303 0.02566 -0.30178
|
|
173 3S -1.00958 0.00000 -1.03021 -2.50118 2.08367
|
|
174 4S -0.11728 0.00000 0.56999 0.03707 0.36430
|
|
175 5PX 0.00000 0.03808 0.00000 0.00000 0.00000
|
|
176 5PY 0.00467 0.00000 -0.03668 -0.05881 0.00794
|
|
177 5PZ 0.01301 0.00000 -0.02734 0.00007 -0.00270
|
|
178 6PX 0.00000 -0.33741 0.00000 0.00000 0.00000
|
|
179 6PY -0.10876 0.00000 0.30084 0.60953 0.03660
|
|
180 6PZ -0.03727 0.00000 0.35835 -0.05477 -0.12497
|
|
181 7PX 0.00000 0.94553 0.00000 0.00000 0.00000
|
|
182 7PY 0.04426 0.00000 -1.48868 -0.04016 -0.73295
|
|
183 7PZ -0.29142 0.00000 -1.50290 -1.13771 1.48648
|
|
184 8D 0 -0.00705 0.00000 0.02453 0.05472 -0.04952
|
|
185 8D+1 0.00000 -0.05288 0.00000 0.00000 0.00000
|
|
186 8D-1 -0.05202 0.00000 -0.00658 0.03496 0.03371
|
|
187 8D+2 0.04769 0.00000 0.04192 0.00638 0.01460
|
|
188 8D-2 0.00000 0.03783 0.00000 0.00000 0.00000
|
|
189 9D 0 -0.09188 0.00000 -0.44398 -0.66946 0.72524
|
|
190 9D+1 0.00000 0.61368 0.00000 0.00000 0.00000
|
|
191 9D-1 0.50984 0.00000 0.08912 -0.05134 -0.58859
|
|
192 9D+2 -0.60617 0.00000 -0.57021 -0.02554 -0.16829
|
|
193 9D-2 0.00000 -0.51623 0.00000 0.00000 0.00000
|
|
194 10F 0 -0.01289 0.00000 -0.01392 0.00056 0.01420
|
|
195 10F+1 0.00000 0.00354 0.00000 0.00000 0.00000
|
|
196 10F-1 0.02056 0.00000 0.05097 0.04690 -0.05409
|
|
197 10F+2 -0.00637 0.00000 0.00312 0.01873 -0.04050
|
|
198 10F-2 0.00000 -0.03858 0.00000 0.00000 0.00000
|
|
199 10F+3 0.00000 -0.02416 0.00000 0.00000 0.00000
|
|
200 10F-3 0.00992 0.00000 0.02397 0.01202 -0.00032
|
|
201 6 H 1S 0.01373 0.00000 -0.02133 -0.00272 -0.02375
|
|
202 2S -0.07633 0.00000 0.46303 0.02566 -0.30178
|
|
203 3S 1.00958 0.00000 -1.03021 -2.50118 2.08367
|
|
204 4S 0.11728 0.00000 0.56999 0.03707 0.36430
|
|
205 5PX 0.00000 -0.03808 0.00000 0.00000 0.00000
|
|
206 5PY 0.00467 0.00000 0.03668 0.05881 -0.00794
|
|
207 5PZ -0.01301 0.00000 -0.02734 0.00007 -0.00270
|
|
208 6PX 0.00000 0.33741 0.00000 0.00000 0.00000
|
|
209 6PY -0.10876 0.00000 -0.30084 -0.60953 -0.03660
|
|
210 6PZ 0.03727 0.00000 0.35835 -0.05477 -0.12497
|
|
211 7PX 0.00000 -0.94553 0.00000 0.00000 0.00000
|
|
212 7PY 0.04426 0.00000 1.48868 0.04016 0.73295
|
|
213 7PZ 0.29142 0.00000 -1.50290 -1.13771 1.48648
|
|
214 8D 0 0.00705 0.00000 0.02453 0.05472 -0.04952
|
|
215 8D+1 0.00000 0.05288 0.00000 0.00000 0.00000
|
|
216 8D-1 -0.05202 0.00000 0.00658 -0.03496 -0.03371
|
|
217 8D+2 -0.04769 0.00000 0.04192 0.00638 0.01460
|
|
218 8D-2 0.00000 0.03783 0.00000 0.00000 0.00000
|
|
219 9D 0 0.09188 0.00000 -0.44398 -0.66946 0.72524
|
|
220 9D+1 0.00000 -0.61368 0.00000 0.00000 0.00000
|
|
221 9D-1 0.50984 0.00000 -0.08912 0.05134 0.58859
|
|
222 9D+2 0.60617 0.00000 -0.57021 -0.02554 -0.16829
|
|
223 9D-2 0.00000 -0.51623 0.00000 0.00000 0.00000
|
|
224 10F 0 0.01289 0.00000 -0.01392 0.00056 0.01420
|
|
225 10F+1 0.00000 -0.00354 0.00000 0.00000 0.00000
|
|
226 10F-1 0.02056 0.00000 -0.05097 -0.04690 0.05409
|
|
227 10F+2 0.00637 0.00000 0.00312 0.01873 -0.04050
|
|
228 10F-2 0.00000 -0.03858 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 0.02416 0.00000 0.00000 0.00000
|
|
230 10F-3 0.00992 0.00000 -0.02397 -0.01202 0.00032
|
|
91 92 93 94 95
|
|
(B3G)--V (B2G)--V (B3U)--V (B2U)--V (B2U)--V
|
|
Eigenvalues -- 2.99437 3.03131 3.07469 3.19719 3.22895
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.06266 -0.06817 0.00000 0.00000
|
|
7 6PY 0.03463 0.00000 0.00000 0.07795 0.07992
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.29686 -0.30106 0.00000 0.00000
|
|
10 7PY -0.13548 0.00000 0.00000 -0.77030 -0.76968
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 1.14577 -0.29606 0.00000 0.00000
|
|
13 8PY -5.08951 0.00000 0.00000 2.66094 2.06442
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 -0.01855 0.06167 0.00000 0.00000
|
|
16 9PY 0.40640 0.00000 0.00000 -0.17335 -0.11232
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 -0.00147 -0.03423 0.00000 0.00000
|
|
20 10D-1 0.02324 0.00000 0.00000 -0.05549 -0.00708
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.13593 0.25251 0.00000 0.00000
|
|
25 11D-1 -0.15297 0.00000 0.00000 0.68877 -0.05960
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.42990 -0.10628 0.00000 0.00000
|
|
30 12D-1 -4.48601 0.00000 0.00000 2.31135 0.14061
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 -0.01319 -0.06747 0.00000 0.00000
|
|
35 13F-1 0.00540 0.00000 0.00000 -0.01954 -0.01764
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 -0.05230 -0.02138 0.00000 0.00000
|
|
39 13F-3 -0.03777 0.00000 0.00000 0.01243 0.03010
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.70484 0.92526 0.00000 0.00000
|
|
42 14F-1 -1.35191 0.00000 0.00000 0.26146 -0.70352
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.25740 0.58397 0.00000 0.00000
|
|
46 14F-3 0.65024 0.00000 0.00000 0.01903 -0.88861
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 -0.05128 0.03020 0.00000 0.00000
|
|
49 15G-1 -0.10742 0.00000 0.00000 -0.03193 -0.12362
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 -0.07251 0.02090 0.00000 0.00000
|
|
53 15G-3 0.03466 0.00000 0.00000 -0.04820 -0.06697
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 6PX 0.00000 -0.06266 -0.06817 0.00000 0.00000
|
|
62 6PY -0.03463 0.00000 0.00000 0.07795 0.07992
|
|
63 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 7PX 0.00000 -0.29686 -0.30106 0.00000 0.00000
|
|
65 7PY 0.13548 0.00000 0.00000 -0.77030 -0.76968
|
|
66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 8PX 0.00000 -1.14577 -0.29606 0.00000 0.00000
|
|
68 8PY 5.08951 0.00000 0.00000 2.66094 2.06442
|
|
69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 9PX 0.00000 0.01855 0.06167 0.00000 0.00000
|
|
71 9PY -0.40640 0.00000 0.00000 -0.17335 -0.11232
|
|
72 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 10D+1 0.00000 -0.00147 0.03423 0.00000 0.00000
|
|
75 10D-1 0.02324 0.00000 0.00000 0.05549 0.00708
|
|
76 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 11D+1 0.00000 0.13593 -0.25251 0.00000 0.00000
|
|
80 11D-1 -0.15297 0.00000 0.00000 -0.68877 0.05960
|
|
81 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 12D+1 0.00000 0.42990 0.10628 0.00000 0.00000
|
|
85 12D-1 -4.48601 0.00000 0.00000 -2.31135 -0.14061
|
|
86 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 13F+1 0.00000 0.01319 -0.06747 0.00000 0.00000
|
|
90 13F-1 -0.00540 0.00000 0.00000 -0.01954 -0.01764
|
|
91 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 13F+3 0.00000 0.05230 -0.02138 0.00000 0.00000
|
|
94 13F-3 0.03777 0.00000 0.00000 0.01243 0.03010
|
|
95 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 14F+1 0.00000 -0.70484 0.92526 0.00000 0.00000
|
|
97 14F-1 1.35191 0.00000 0.00000 0.26146 -0.70352
|
|
98 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 14F+3 0.00000 -0.25740 0.58397 0.00000 0.00000
|
|
101 14F-3 -0.65024 0.00000 0.00000 0.01903 -0.88861
|
|
102 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 15G+1 0.00000 -0.05128 -0.03020 0.00000 0.00000
|
|
104 15G-1 -0.10742 0.00000 0.00000 0.03193 0.12362
|
|
105 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 15G+3 0.00000 -0.07251 -0.02090 0.00000 0.00000
|
|
108 15G-3 0.03466 0.00000 0.00000 0.04820 0.06697
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 3 H 1S -0.01601 0.00000 0.00000 -0.00521 0.00268
|
|
112 2S 0.59103 0.00000 0.00000 -1.00970 -0.78061
|
|
113 3S 6.58596 0.00000 0.00000 -1.41773 0.05200
|
|
114 4S -0.10447 0.00000 0.00000 0.38070 0.27412
|
|
115 5PX 0.00000 -0.00679 -0.03277 0.00000 0.00000
|
|
116 5PY 0.02155 0.00000 0.00000 -0.02337 0.03495
|
|
117 5PZ -0.01370 0.00000 0.00000 -0.01997 -0.04338
|
|
118 6PX 0.00000 0.07560 0.28177 0.00000 0.00000
|
|
119 6PY -0.27454 0.00000 0.00000 0.46451 -0.09291
|
|
120 6PZ 0.09978 0.00000 0.00000 0.31102 0.64627
|
|
121 7PX 0.00000 -0.65136 0.04363 0.00000 0.00000
|
|
122 7PY -2.74832 0.00000 0.00000 0.19607 -0.93255
|
|
123 7PZ -0.35952 0.00000 0.00000 -1.04328 0.22872
|
|
124 8D 0 0.01747 0.00000 0.00000 -0.05607 0.04513
|
|
125 8D+1 0.00000 0.02118 0.05911 0.00000 0.00000
|
|
126 8D-1 0.00492 0.00000 0.00000 -0.05076 -0.04545
|
|
127 8D+2 0.05471 0.00000 0.00000 0.04175 0.04809
|
|
128 8D-2 0.00000 -0.07506 -0.02859 0.00000 0.00000
|
|
129 9D 0 -0.49288 0.00000 0.00000 0.69232 -0.84903
|
|
130 9D+1 0.00000 -0.14014 -0.63515 0.00000 0.00000
|
|
131 9D-1 -0.08320 0.00000 0.00000 0.43680 0.23549
|
|
132 9D+2 -0.84313 0.00000 0.00000 -0.25802 -0.69871
|
|
133 9D-2 0.00000 0.83482 0.21909 0.00000 0.00000
|
|
134 10F 0 0.00506 0.00000 0.00000 0.01432 0.01155
|
|
135 10F+1 0.00000 -0.00305 0.00836 0.00000 0.00000
|
|
136 10F-1 0.03315 0.00000 0.00000 -0.01562 0.04452
|
|
137 10F+2 -0.00013 0.00000 0.00000 0.01728 0.02885
|
|
138 10F-2 0.00000 -0.01519 0.00031 0.00000 0.00000
|
|
139 10F+3 0.00000 0.01371 -0.00535 0.00000 0.00000
|
|
140 10F-3 0.02494 0.00000 0.00000 0.00270 0.02534
|
|
141 4 H 1S 0.01601 0.00000 0.00000 0.00521 -0.00268
|
|
142 2S -0.59103 0.00000 0.00000 1.00970 0.78061
|
|
143 3S -6.58596 0.00000 0.00000 1.41773 -0.05200
|
|
144 4S 0.10447 0.00000 0.00000 -0.38070 -0.27412
|
|
145 5PX 0.00000 -0.00679 -0.03277 0.00000 0.00000
|
|
146 5PY 0.02155 0.00000 0.00000 -0.02337 0.03495
|
|
147 5PZ 0.01370 0.00000 0.00000 0.01997 0.04338
|
|
148 6PX 0.00000 0.07560 0.28177 0.00000 0.00000
|
|
149 6PY -0.27454 0.00000 0.00000 0.46451 -0.09291
|
|
150 6PZ -0.09978 0.00000 0.00000 -0.31102 -0.64627
|
|
151 7PX 0.00000 -0.65136 0.04363 0.00000 0.00000
|
|
152 7PY -2.74832 0.00000 0.00000 0.19607 -0.93255
|
|
153 7PZ 0.35952 0.00000 0.00000 1.04328 -0.22872
|
|
154 8D 0 -0.01747 0.00000 0.00000 0.05607 -0.04513
|
|
155 8D+1 0.00000 0.02118 0.05911 0.00000 0.00000
|
|
156 8D-1 0.00492 0.00000 0.00000 -0.05076 -0.04545
|
|
157 8D+2 -0.05471 0.00000 0.00000 -0.04175 -0.04809
|
|
158 8D-2 0.00000 0.07506 0.02859 0.00000 0.00000
|
|
159 9D 0 0.49288 0.00000 0.00000 -0.69232 0.84903
|
|
160 9D+1 0.00000 -0.14014 -0.63515 0.00000 0.00000
|
|
161 9D-1 -0.08320 0.00000 0.00000 0.43680 0.23549
|
|
162 9D+2 0.84313 0.00000 0.00000 0.25802 0.69871
|
|
163 9D-2 0.00000 -0.83482 -0.21909 0.00000 0.00000
|
|
164 10F 0 -0.00506 0.00000 0.00000 -0.01432 -0.01155
|
|
165 10F+1 0.00000 -0.00305 0.00836 0.00000 0.00000
|
|
166 10F-1 0.03315 0.00000 0.00000 -0.01562 0.04452
|
|
167 10F+2 0.00013 0.00000 0.00000 -0.01728 -0.02885
|
|
168 10F-2 0.00000 0.01519 -0.00031 0.00000 0.00000
|
|
169 10F+3 0.00000 0.01371 -0.00535 0.00000 0.00000
|
|
170 10F-3 0.02494 0.00000 0.00000 0.00270 0.02534
|
|
171 5 H 1S 0.01601 0.00000 0.00000 -0.00521 0.00268
|
|
172 2S -0.59103 0.00000 0.00000 -1.00970 -0.78061
|
|
173 3S -6.58596 0.00000 0.00000 -1.41773 0.05200
|
|
174 4S 0.10447 0.00000 0.00000 0.38070 0.27412
|
|
175 5PX 0.00000 0.00679 -0.03277 0.00000 0.00000
|
|
176 5PY -0.02155 0.00000 0.00000 -0.02337 0.03495
|
|
177 5PZ -0.01370 0.00000 0.00000 0.01997 0.04338
|
|
178 6PX 0.00000 -0.07560 0.28177 0.00000 0.00000
|
|
179 6PY 0.27454 0.00000 0.00000 0.46451 -0.09291
|
|
180 6PZ 0.09978 0.00000 0.00000 -0.31102 -0.64627
|
|
181 7PX 0.00000 0.65136 0.04363 0.00000 0.00000
|
|
182 7PY 2.74832 0.00000 0.00000 0.19607 -0.93255
|
|
183 7PZ -0.35952 0.00000 0.00000 1.04328 -0.22872
|
|
184 8D 0 -0.01747 0.00000 0.00000 -0.05607 0.04513
|
|
185 8D+1 0.00000 0.02118 -0.05911 0.00000 0.00000
|
|
186 8D-1 0.00492 0.00000 0.00000 0.05076 0.04545
|
|
187 8D+2 -0.05471 0.00000 0.00000 0.04175 0.04809
|
|
188 8D-2 0.00000 0.07506 -0.02859 0.00000 0.00000
|
|
189 9D 0 0.49288 0.00000 0.00000 0.69232 -0.84903
|
|
190 9D+1 0.00000 -0.14014 0.63515 0.00000 0.00000
|
|
191 9D-1 -0.08320 0.00000 0.00000 -0.43680 -0.23549
|
|
192 9D+2 0.84313 0.00000 0.00000 -0.25802 -0.69871
|
|
193 9D-2 0.00000 -0.83482 0.21909 0.00000 0.00000
|
|
194 10F 0 0.00506 0.00000 0.00000 -0.01432 -0.01155
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|
195 10F+1 0.00000 0.00305 0.00836 0.00000 0.00000
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|
196 10F-1 -0.03315 0.00000 0.00000 -0.01562 0.04452
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|
197 10F+2 -0.00013 0.00000 0.00000 -0.01728 -0.02885
|
|
198 10F-2 0.00000 -0.01519 -0.00031 0.00000 0.00000
|
|
199 10F+3 0.00000 -0.01371 -0.00535 0.00000 0.00000
|
|
200 10F-3 -0.02494 0.00000 0.00000 0.00270 0.02534
|
|
201 6 H 1S -0.01601 0.00000 0.00000 0.00521 -0.00268
|
|
202 2S 0.59103 0.00000 0.00000 1.00970 0.78061
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|
203 3S 6.58596 0.00000 0.00000 1.41773 -0.05200
|
|
204 4S -0.10447 0.00000 0.00000 -0.38070 -0.27412
|
|
205 5PX 0.00000 0.00679 -0.03277 0.00000 0.00000
|
|
206 5PY -0.02155 0.00000 0.00000 -0.02337 0.03495
|
|
207 5PZ 0.01370 0.00000 0.00000 -0.01997 -0.04338
|
|
208 6PX 0.00000 -0.07560 0.28177 0.00000 0.00000
|
|
209 6PY 0.27454 0.00000 0.00000 0.46451 -0.09291
|
|
210 6PZ -0.09978 0.00000 0.00000 0.31102 0.64627
|
|
211 7PX 0.00000 0.65136 0.04363 0.00000 0.00000
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|
212 7PY 2.74832 0.00000 0.00000 0.19607 -0.93255
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|
213 7PZ 0.35952 0.00000 0.00000 -1.04328 0.22872
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|
214 8D 0 0.01747 0.00000 0.00000 0.05607 -0.04513
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|
215 8D+1 0.00000 0.02118 -0.05911 0.00000 0.00000
|
|
216 8D-1 0.00492 0.00000 0.00000 0.05076 0.04545
|
|
217 8D+2 0.05471 0.00000 0.00000 -0.04175 -0.04809
|
|
218 8D-2 0.00000 -0.07506 0.02859 0.00000 0.00000
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|
219 9D 0 -0.49288 0.00000 0.00000 -0.69232 0.84903
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|
220 9D+1 0.00000 -0.14014 0.63515 0.00000 0.00000
|
|
221 9D-1 -0.08320 0.00000 0.00000 -0.43680 -0.23549
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222 9D+2 -0.84313 0.00000 0.00000 0.25802 0.69871
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|
223 9D-2 0.00000 0.83482 -0.21909 0.00000 0.00000
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|
224 10F 0 -0.00506 0.00000 0.00000 0.01432 0.01155
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|
225 10F+1 0.00000 0.00305 0.00836 0.00000 0.00000
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|
226 10F-1 -0.03315 0.00000 0.00000 -0.01562 0.04452
|
|
227 10F+2 0.00013 0.00000 0.00000 0.01728 0.02885
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|
228 10F-2 0.00000 0.01519 0.00031 0.00000 0.00000
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|
229 10F+3 0.00000 -0.01371 -0.00535 0.00000 0.00000
|
|
230 10F-3 -0.02494 0.00000 0.00000 0.00270 0.02534
|
|
96 97 98 99 100
|
|
(B1U)--V (B3U)--V (B2G)--V (AG)--V (AU)--V
|
|
Eigenvalues -- 3.26186 3.33306 3.33627 3.38118 3.40937
|
|
1 1 C 1S 0.03432 0.00000 0.00000 -0.02634 0.00000
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|
2 2S -0.21175 0.00000 0.00000 0.05826 0.00000
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|
3 3S -1.90676 0.00000 0.00000 0.08739 0.00000
|
|
4 4S 1.23852 0.00000 0.00000 2.02647 0.00000
|
|
5 5S 1.17238 0.00000 0.00000 -0.66031 0.00000
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|
6 6PX 0.00000 0.10306 0.08454 0.00000 0.00000
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|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.08356 0.00000 0.00000 -0.03112 0.00000
|
|
9 7PX 0.00000 0.07010 -0.21953 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.06449 0.00000 0.00000 -1.90809 0.00000
|
|
12 8PX 0.00000 2.01710 5.28480 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 8.26179 0.00000 0.00000 3.15989 0.00000
|
|
15 9PX 0.00000 -0.02171 0.42845 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.51383 0.00000 0.00000 0.57076 0.00000
|
|
18 10D 0 0.01220 0.00000 0.00000 -0.02518 0.00000
|
|
19 10D+1 0.00000 -0.05385 0.05698 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.03469 0.00000 0.00000 0.02697 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.03969
|
|
23 11D 0 -0.64328 0.00000 0.00000 -0.00663 0.00000
|
|
24 11D+1 0.00000 1.04313 -1.45299 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.48862 0.00000 0.00000 -0.32247 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 1.00647
|
|
28 12D 0 -0.54669 0.00000 0.00000 -1.47485 0.00000
|
|
29 12D+1 0.00000 0.45653 -1.94766 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 -1.17603 0.00000 0.00000 -0.48491 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 1.29496
|
|
33 13F 0 -0.03945 0.00000 0.00000 -0.06205 0.00000
|
|
34 13F+1 0.00000 -0.03161 -0.05540 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
36 13F+2 -0.00425 0.00000 0.00000 0.05201 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.06399
|
|
38 13F+3 0.00000 -0.01357 0.01559 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.72130 0.00000 0.00000 0.81828 0.00000
|
|
41 14F+1 0.00000 0.38203 1.88366 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 -0.93050 0.00000 0.00000 -0.70796 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 -0.60190
|
|
45 14F+3 0.00000 -0.81223 -0.86465 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 -0.10537 0.00000 0.00000 -0.09509 0.00000
|
|
48 15G+1 0.00000 -0.04309 -0.13741 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 -0.13367 0.00000 0.00000 -0.12414 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 -0.00685
|
|
52 15G+3 0.00000 -0.15034 -0.13040 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.01098 0.00000 0.00000 -0.02167 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 -0.05207
|
|
56 2 C 1S -0.03432 0.00000 0.00000 -0.02634 0.00000
|
|
57 2S 0.21175 0.00000 0.00000 0.05826 0.00000
|
|
58 3S 1.90676 0.00000 0.00000 0.08739 0.00000
|
|
59 4S -1.23852 0.00000 0.00000 2.02647 0.00000
|
|
60 5S -1.17238 0.00000 0.00000 -0.66031 0.00000
|
|
61 6PX 0.00000 0.10306 -0.08454 0.00000 0.00000
|
|
62 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 6PZ 0.08356 0.00000 0.00000 0.03112 0.00000
|
|
64 7PX 0.00000 0.07010 0.21953 0.00000 0.00000
|
|
65 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 7PZ 0.06449 0.00000 0.00000 1.90809 0.00000
|
|
67 8PX 0.00000 2.01710 -5.28480 0.00000 0.00000
|
|
68 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 8PZ 8.26179 0.00000 0.00000 -3.15989 0.00000
|
|
70 9PX 0.00000 -0.02171 -0.42845 0.00000 0.00000
|
|
71 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 9PZ 0.51383 0.00000 0.00000 -0.57076 0.00000
|
|
73 10D 0 -0.01220 0.00000 0.00000 -0.02518 0.00000
|
|
74 10D+1 0.00000 0.05385 0.05698 0.00000 0.00000
|
|
75 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 10D+2 -0.03469 0.00000 0.00000 0.02697 0.00000
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00000 0.03969
|
|
78 11D 0 0.64328 0.00000 0.00000 -0.00663 0.00000
|
|
79 11D+1 0.00000 -1.04313 -1.45299 0.00000 0.00000
|
|
80 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 11D+2 0.48862 0.00000 0.00000 -0.32247 0.00000
|
|
82 11D-2 0.00000 0.00000 0.00000 0.00000 -1.00647
|
|
83 12D 0 0.54669 0.00000 0.00000 -1.47485 0.00000
|
|
84 12D+1 0.00000 -0.45653 -1.94766 0.00000 0.00000
|
|
85 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 12D+2 1.17603 0.00000 0.00000 -0.48491 0.00000
|
|
87 12D-2 0.00000 0.00000 0.00000 0.00000 -1.29496
|
|
88 13F 0 -0.03945 0.00000 0.00000 0.06205 0.00000
|
|
89 13F+1 0.00000 -0.03161 0.05540 0.00000 0.00000
|
|
90 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 13F+2 -0.00425 0.00000 0.00000 -0.05201 0.00000
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.06399
|
|
93 13F+3 0.00000 -0.01357 -0.01559 0.00000 0.00000
|
|
94 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 14F 0 0.72130 0.00000 0.00000 -0.81828 0.00000
|
|
96 14F+1 0.00000 0.38203 -1.88366 0.00000 0.00000
|
|
97 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 14F+2 -0.93050 0.00000 0.00000 0.70796 0.00000
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 -0.60190
|
|
100 14F+3 0.00000 -0.81223 0.86465 0.00000 0.00000
|
|
101 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 15G 0 0.10537 0.00000 0.00000 -0.09509 0.00000
|
|
103 15G+1 0.00000 0.04309 -0.13741 0.00000 0.00000
|
|
104 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 15G+2 0.13367 0.00000 0.00000 -0.12414 0.00000
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00685
|
|
107 15G+3 0.00000 0.15034 -0.13040 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 15G+4 -0.01098 0.00000 0.00000 -0.02167 0.00000
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.05207
|
|
111 3 H 1S 0.00082 0.00000 0.00000 -0.00035 0.00000
|
|
112 2S -0.87085 0.00000 0.00000 -0.87323 0.00000
|
|
113 3S -3.81954 0.00000 0.00000 -0.19818 0.00000
|
|
114 4S -0.07395 0.00000 0.00000 0.12894 0.00000
|
|
115 5PX 0.00000 0.08198 0.06343 0.00000 -0.00188
|
|
116 5PY -0.06378 0.00000 0.00000 -0.00221 0.00000
|
|
117 5PZ 0.00899 0.00000 0.00000 0.01015 0.00000
|
|
118 6PX 0.00000 -0.74192 -0.64724 0.00000 0.03108
|
|
119 6PY 0.88849 0.00000 0.00000 0.32959 0.00000
|
|
120 6PZ 0.08847 0.00000 0.00000 -0.02763 0.00000
|
|
121 7PX 0.00000 -0.87105 -0.39346 0.00000 -0.90834
|
|
122 7PY 1.08163 0.00000 0.00000 -0.40199 0.00000
|
|
123 7PZ 0.04459 0.00000 0.00000 -0.39545 0.00000
|
|
124 8D 0 0.01344 0.00000 0.00000 0.01972 0.00000
|
|
125 8D+1 0.00000 -0.02113 -0.01340 0.00000 -0.06161
|
|
126 8D-1 -0.07732 0.00000 0.00000 -0.05540 0.00000
|
|
127 8D+2 0.00978 0.00000 0.00000 0.03980 0.00000
|
|
128 8D-2 0.00000 -0.06202 -0.00787 0.00000 -0.03270
|
|
129 9D 0 0.13984 0.00000 0.00000 0.12161 0.00000
|
|
130 9D+1 0.00000 0.49660 0.34087 0.00000 0.69391
|
|
131 9D-1 0.54852 0.00000 0.00000 0.67225 0.00000
|
|
132 9D+2 0.30634 0.00000 0.00000 -0.20976 0.00000
|
|
133 9D-2 0.00000 1.03649 0.44425 0.00000 0.43192
|
|
134 10F 0 -0.02145 0.00000 0.00000 0.01404 0.00000
|
|
135 10F+1 0.00000 0.00355 0.02430 0.00000 0.00989
|
|
136 10F-1 -0.02949 0.00000 0.00000 -0.05769 0.00000
|
|
137 10F+2 -0.02554 0.00000 0.00000 0.00605 0.00000
|
|
138 10F-2 0.00000 -0.05684 -0.03845 0.00000 -0.00871
|
|
139 10F+3 0.00000 0.02972 0.02392 0.00000 0.01537
|
|
140 10F-3 -0.01348 0.00000 0.00000 0.00417 0.00000
|
|
141 4 H 1S 0.00082 0.00000 0.00000 -0.00035 0.00000
|
|
142 2S -0.87085 0.00000 0.00000 -0.87323 0.00000
|
|
143 3S -3.81954 0.00000 0.00000 -0.19818 0.00000
|
|
144 4S -0.07395 0.00000 0.00000 0.12894 0.00000
|
|
145 5PX 0.00000 0.08198 0.06343 0.00000 0.00188
|
|
146 5PY 0.06378 0.00000 0.00000 0.00221 0.00000
|
|
147 5PZ 0.00899 0.00000 0.00000 0.01015 0.00000
|
|
148 6PX 0.00000 -0.74192 -0.64724 0.00000 -0.03108
|
|
149 6PY -0.88849 0.00000 0.00000 -0.32959 0.00000
|
|
150 6PZ 0.08847 0.00000 0.00000 -0.02763 0.00000
|
|
151 7PX 0.00000 -0.87105 -0.39346 0.00000 0.90834
|
|
152 7PY -1.08163 0.00000 0.00000 0.40199 0.00000
|
|
153 7PZ 0.04459 0.00000 0.00000 -0.39545 0.00000
|
|
154 8D 0 0.01344 0.00000 0.00000 0.01972 0.00000
|
|
155 8D+1 0.00000 -0.02113 -0.01340 0.00000 0.06161
|
|
156 8D-1 0.07732 0.00000 0.00000 0.05540 0.00000
|
|
157 8D+2 0.00978 0.00000 0.00000 0.03980 0.00000
|
|
158 8D-2 0.00000 0.06202 0.00787 0.00000 -0.03270
|
|
159 9D 0 0.13984 0.00000 0.00000 0.12161 0.00000
|
|
160 9D+1 0.00000 0.49660 0.34087 0.00000 -0.69391
|
|
161 9D-1 -0.54852 0.00000 0.00000 -0.67225 0.00000
|
|
162 9D+2 0.30634 0.00000 0.00000 -0.20976 0.00000
|
|
163 9D-2 0.00000 -1.03649 -0.44425 0.00000 0.43192
|
|
164 10F 0 -0.02145 0.00000 0.00000 0.01404 0.00000
|
|
165 10F+1 0.00000 0.00355 0.02430 0.00000 -0.00989
|
|
166 10F-1 0.02949 0.00000 0.00000 0.05769 0.00000
|
|
167 10F+2 -0.02554 0.00000 0.00000 0.00605 0.00000
|
|
168 10F-2 0.00000 0.05684 0.03845 0.00000 -0.00871
|
|
169 10F+3 0.00000 0.02972 0.02392 0.00000 -0.01537
|
|
170 10F-3 0.01348 0.00000 0.00000 -0.00417 0.00000
|
|
171 5 H 1S -0.00082 0.00000 0.00000 -0.00035 0.00000
|
|
172 2S 0.87085 0.00000 0.00000 -0.87323 0.00000
|
|
173 3S 3.81954 0.00000 0.00000 -0.19818 0.00000
|
|
174 4S 0.07395 0.00000 0.00000 0.12894 0.00000
|
|
175 5PX 0.00000 0.08198 -0.06343 0.00000 0.00188
|
|
176 5PY 0.06378 0.00000 0.00000 -0.00221 0.00000
|
|
177 5PZ 0.00899 0.00000 0.00000 -0.01015 0.00000
|
|
178 6PX 0.00000 -0.74192 0.64724 0.00000 -0.03108
|
|
179 6PY -0.88849 0.00000 0.00000 0.32959 0.00000
|
|
180 6PZ 0.08847 0.00000 0.00000 0.02763 0.00000
|
|
181 7PX 0.00000 -0.87105 0.39346 0.00000 0.90834
|
|
182 7PY -1.08163 0.00000 0.00000 -0.40199 0.00000
|
|
183 7PZ 0.04459 0.00000 0.00000 0.39545 0.00000
|
|
184 8D 0 -0.01344 0.00000 0.00000 0.01972 0.00000
|
|
185 8D+1 0.00000 0.02113 -0.01340 0.00000 -0.06161
|
|
186 8D-1 -0.07732 0.00000 0.00000 0.05540 0.00000
|
|
187 8D+2 -0.00978 0.00000 0.00000 0.03980 0.00000
|
|
188 8D-2 0.00000 -0.06202 0.00787 0.00000 0.03270
|
|
189 9D 0 -0.13984 0.00000 0.00000 0.12161 0.00000
|
|
190 9D+1 0.00000 -0.49660 0.34087 0.00000 0.69391
|
|
191 9D-1 0.54852 0.00000 0.00000 -0.67225 0.00000
|
|
192 9D+2 -0.30634 0.00000 0.00000 -0.20976 0.00000
|
|
193 9D-2 0.00000 1.03649 -0.44425 0.00000 -0.43192
|
|
194 10F 0 -0.02145 0.00000 0.00000 -0.01404 0.00000
|
|
195 10F+1 0.00000 0.00355 -0.02430 0.00000 -0.00989
|
|
196 10F-1 0.02949 0.00000 0.00000 -0.05769 0.00000
|
|
197 10F+2 -0.02554 0.00000 0.00000 -0.00605 0.00000
|
|
198 10F-2 0.00000 0.05684 -0.03845 0.00000 -0.00871
|
|
199 10F+3 0.00000 0.02972 -0.02392 0.00000 -0.01537
|
|
200 10F-3 0.01348 0.00000 0.00000 0.00417 0.00000
|
|
201 6 H 1S -0.00082 0.00000 0.00000 -0.00035 0.00000
|
|
202 2S 0.87085 0.00000 0.00000 -0.87323 0.00000
|
|
203 3S 3.81954 0.00000 0.00000 -0.19818 0.00000
|
|
204 4S 0.07395 0.00000 0.00000 0.12894 0.00000
|
|
205 5PX 0.00000 0.08198 -0.06343 0.00000 -0.00188
|
|
206 5PY -0.06378 0.00000 0.00000 0.00221 0.00000
|
|
207 5PZ 0.00899 0.00000 0.00000 -0.01015 0.00000
|
|
208 6PX 0.00000 -0.74192 0.64724 0.00000 0.03108
|
|
209 6PY 0.88849 0.00000 0.00000 -0.32959 0.00000
|
|
210 6PZ 0.08847 0.00000 0.00000 0.02763 0.00000
|
|
211 7PX 0.00000 -0.87105 0.39346 0.00000 -0.90834
|
|
212 7PY 1.08163 0.00000 0.00000 0.40199 0.00000
|
|
213 7PZ 0.04459 0.00000 0.00000 0.39545 0.00000
|
|
214 8D 0 -0.01344 0.00000 0.00000 0.01972 0.00000
|
|
215 8D+1 0.00000 0.02113 -0.01340 0.00000 0.06161
|
|
216 8D-1 0.07732 0.00000 0.00000 -0.05540 0.00000
|
|
217 8D+2 -0.00978 0.00000 0.00000 0.03980 0.00000
|
|
218 8D-2 0.00000 0.06202 -0.00787 0.00000 0.03270
|
|
219 9D 0 -0.13984 0.00000 0.00000 0.12161 0.00000
|
|
220 9D+1 0.00000 -0.49660 0.34087 0.00000 -0.69391
|
|
221 9D-1 -0.54852 0.00000 0.00000 0.67225 0.00000
|
|
222 9D+2 -0.30634 0.00000 0.00000 -0.20976 0.00000
|
|
223 9D-2 0.00000 -1.03649 0.44425 0.00000 -0.43192
|
|
224 10F 0 -0.02145 0.00000 0.00000 -0.01404 0.00000
|
|
225 10F+1 0.00000 0.00355 -0.02430 0.00000 0.00989
|
|
226 10F-1 -0.02949 0.00000 0.00000 0.05769 0.00000
|
|
227 10F+2 -0.02554 0.00000 0.00000 -0.00605 0.00000
|
|
228 10F-2 0.00000 -0.05684 0.03845 0.00000 -0.00871
|
|
229 10F+3 0.00000 0.02972 -0.02392 0.00000 0.01537
|
|
230 10F-3 -0.01348 0.00000 0.00000 -0.00417 0.00000
|
|
101 102 103 104 105
|
|
(B3G)--V (B1G)--V (B1U)--V (B2U)--V (AG)--V
|
|
Eigenvalues -- 3.63965 3.66634 3.73169 3.77538 3.79955
|
|
1 1 C 1S 0.00000 0.00000 -0.02345 0.00000 -0.00073
|
|
2 2S 0.00000 0.00000 0.21737 0.00000 0.04097
|
|
3 3S 0.00000 0.00000 3.52532 0.00000 -0.72412
|
|
4 4S 0.00000 0.00000 -13.11769 0.00000 7.65523
|
|
5 5S 0.00000 0.00000 -7.58718 0.00000 2.15363
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.07923 0.00000 0.00000 0.14163 0.00000
|
|
8 6PZ 0.00000 0.00000 0.09672 0.00000 0.11632
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.25369 0.00000 0.00000 1.54876 0.00000
|
|
11 7PZ 0.00000 0.00000 0.64319 0.00000 0.05645
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 12.91933 0.00000 0.00000 7.31000 0.00000
|
|
14 8PZ 0.00000 0.00000 16.66128 0.00000 5.23345
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 4.70973 0.00000 0.00000 0.98578 0.00000
|
|
17 9PZ 0.00000 0.00000 3.46470 0.00000 0.52192
|
|
18 10D 0 0.00000 0.00000 0.11235 0.00000 -0.00014
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 -0.06641 0.00000 0.00000 -0.07936 0.00000
|
|
21 10D+2 0.00000 0.00000 0.02868 0.00000 0.01765
|
|
22 10D-2 0.00000 -0.06125 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -2.64724 0.00000 0.98062
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.41794 0.00000 0.00000 1.90542 0.00000
|
|
26 11D+2 0.00000 0.00000 0.02212 0.00000 -0.37929
|
|
27 11D-2 0.00000 1.69676 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 -3.42823 0.00000 0.64516
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 -4.60527 0.00000 0.00000 1.04372 0.00000
|
|
31 12D+2 0.00000 0.00000 -0.40378 0.00000 -0.40055
|
|
32 12D-2 0.00000 0.60454 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.04785 0.00000 -0.03607
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 -0.02740 0.00000 0.00000 0.03734 0.00000
|
|
36 13F+2 0.00000 0.00000 -0.00853 0.00000 -0.06880
|
|
37 13F-2 0.00000 -0.02658 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 -0.02723 0.00000 0.00000 -0.08366 0.00000
|
|
40 14F 0 0.00000 0.00000 1.16985 0.00000 0.36069
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.85623 0.00000 0.00000 -0.20676 0.00000
|
|
43 14F+2 0.00000 0.00000 -0.50475 0.00000 -0.60577
|
|
44 14F-2 0.00000 1.13732 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -1.08895 0.00000 0.00000 -0.58463 0.00000
|
|
47 15G 0 0.00000 0.00000 -0.17716 0.00000 -0.13980
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 -0.19588 0.00000 0.00000 -0.13453 0.00000
|
|
50 15G+2 0.00000 0.00000 -0.05035 0.00000 -0.11299
|
|
51 15G-2 0.00000 0.08728 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 -0.13985 0.00000 0.00000 -0.13658 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00630 0.00000 0.00226
|
|
55 15G-4 0.00000 -0.03661 0.00000 0.00000 0.00000
|
|
56 2 C 1S 0.00000 0.00000 0.02345 0.00000 -0.00073
|
|
57 2S 0.00000 0.00000 -0.21737 0.00000 0.04097
|
|
58 3S 0.00000 0.00000 -3.52532 0.00000 -0.72412
|
|
59 4S 0.00000 0.00000 13.11769 0.00000 7.65523
|
|
60 5S 0.00000 0.00000 7.58718 0.00000 2.15363
|
|
61 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 6PY -0.07923 0.00000 0.00000 0.14163 0.00000
|
|
63 6PZ 0.00000 0.00000 0.09672 0.00000 -0.11632
|
|
64 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 7PY -0.25369 0.00000 0.00000 1.54876 0.00000
|
|
66 7PZ 0.00000 0.00000 0.64319 0.00000 -0.05645
|
|
67 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 8PY -12.91933 0.00000 0.00000 7.31000 0.00000
|
|
69 8PZ 0.00000 0.00000 16.66128 0.00000 -5.23345
|
|
70 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 9PY -4.70973 0.00000 0.00000 0.98578 0.00000
|
|
72 9PZ 0.00000 0.00000 3.46470 0.00000 -0.52192
|
|
73 10D 0 0.00000 0.00000 -0.11235 0.00000 -0.00014
|
|
74 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 10D-1 -0.06641 0.00000 0.00000 0.07936 0.00000
|
|
76 10D+2 0.00000 0.00000 -0.02868 0.00000 0.01765
|
|
77 10D-2 0.00000 -0.06125 0.00000 0.00000 0.00000
|
|
78 11D 0 0.00000 0.00000 2.64724 0.00000 0.98062
|
|
79 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 11D-1 0.41794 0.00000 0.00000 -1.90542 0.00000
|
|
81 11D+2 0.00000 0.00000 -0.02212 0.00000 -0.37929
|
|
82 11D-2 0.00000 1.69676 0.00000 0.00000 0.00000
|
|
83 12D 0 0.00000 0.00000 3.42823 0.00000 0.64516
|
|
84 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 12D-1 -4.60527 0.00000 0.00000 -1.04372 0.00000
|
|
86 12D+2 0.00000 0.00000 0.40378 0.00000 -0.40055
|
|
87 12D-2 0.00000 0.60454 0.00000 0.00000 0.00000
|
|
88 13F 0 0.00000 0.00000 0.04785 0.00000 0.03607
|
|
89 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 13F-1 0.02740 0.00000 0.00000 0.03734 0.00000
|
|
91 13F+2 0.00000 0.00000 -0.00853 0.00000 0.06880
|
|
92 13F-2 0.00000 0.02658 0.00000 0.00000 0.00000
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 13F-3 0.02723 0.00000 0.00000 -0.08366 0.00000
|
|
95 14F 0 0.00000 0.00000 1.16985 0.00000 -0.36069
|
|
96 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 14F-1 -0.85623 0.00000 0.00000 -0.20676 0.00000
|
|
98 14F+2 0.00000 0.00000 -0.50475 0.00000 0.60577
|
|
99 14F-2 0.00000 -1.13732 0.00000 0.00000 0.00000
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 14F-3 1.08895 0.00000 0.00000 -0.58463 0.00000
|
|
102 15G 0 0.00000 0.00000 0.17716 0.00000 -0.13980
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 15G-1 -0.19588 0.00000 0.00000 0.13453 0.00000
|
|
105 15G+2 0.00000 0.00000 0.05035 0.00000 -0.11299
|
|
106 15G-2 0.00000 0.08728 0.00000 0.00000 0.00000
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 15G-3 -0.13985 0.00000 0.00000 0.13658 0.00000
|
|
109 15G+4 0.00000 0.00000 -0.00630 0.00000 0.00226
|
|
110 15G-4 0.00000 -0.03661 0.00000 0.00000 0.00000
|
|
111 3 H 1S -0.00419 0.00000 -0.00790 -0.02145 -0.02443
|
|
112 2S -0.94251 0.00000 0.01070 -0.66073 -0.52817
|
|
113 3S -4.94888 0.00000 -3.51797 -7.06599 -4.46259
|
|
114 4S -1.69423 0.00000 -0.55248 -0.38884 -0.29552
|
|
115 5PX 0.00000 0.10925 0.00000 0.00000 0.00000
|
|
116 5PY -0.06778 0.00000 -0.02977 -0.11187 -0.09077
|
|
117 5PZ -0.06386 0.00000 0.01759 -0.09597 0.00867
|
|
118 6PX 0.00000 -0.98807 0.00000 0.00000 0.00000
|
|
119 6PY 1.06006 0.00000 0.40487 1.25840 1.07814
|
|
120 6PZ 0.89740 0.00000 -0.27943 1.08176 -0.09537
|
|
121 7PX 0.00000 -0.69627 0.00000 0.00000 0.00000
|
|
122 7PY 1.16723 0.00000 1.59305 2.42087 2.09014
|
|
123 7PZ 2.67923 0.00000 0.84893 1.90642 -0.00809
|
|
124 8D 0 0.05720 0.00000 -0.01581 0.01147 -0.04427
|
|
125 8D+1 0.00000 -0.03191 0.00000 0.00000 0.00000
|
|
126 8D-1 0.00214 0.00000 0.02960 0.01157 -0.04014
|
|
127 8D+2 0.00672 0.00000 -0.02894 -0.01043 -0.03955
|
|
128 8D-2 0.00000 -0.05418 0.00000 0.00000 0.00000
|
|
129 9D 0 -0.74842 0.00000 0.27304 -0.15332 0.81588
|
|
130 9D+1 0.00000 0.47792 0.00000 0.00000 0.00000
|
|
131 9D-1 -0.77642 0.00000 -0.37753 -1.04069 0.18585
|
|
132 9D+2 0.32440 0.00000 0.51354 0.72826 0.86979
|
|
133 9D-2 0.00000 0.93421 0.00000 0.00000 0.00000
|
|
134 10F 0 -0.00944 0.00000 0.00068 -0.03703 -0.02337
|
|
135 10F+1 0.00000 -0.01993 0.00000 0.00000 0.00000
|
|
136 10F-1 0.01862 0.00000 0.00386 0.02115 -0.02940
|
|
137 10F+2 -0.02584 0.00000 0.00609 -0.06180 -0.01609
|
|
138 10F-2 0.00000 -0.01474 0.00000 0.00000 0.00000
|
|
139 10F+3 0.00000 0.05876 0.00000 0.00000 0.00000
|
|
140 10F-3 -0.00051 0.00000 -0.00221 -0.02086 -0.01815
|
|
141 4 H 1S 0.00419 0.00000 -0.00790 0.02145 -0.02443
|
|
142 2S 0.94251 0.00000 0.01070 0.66073 -0.52817
|
|
143 3S 4.94888 0.00000 -3.51797 7.06599 -4.46259
|
|
144 4S 1.69423 0.00000 -0.55248 0.38884 -0.29552
|
|
145 5PX 0.00000 -0.10925 0.00000 0.00000 0.00000
|
|
146 5PY -0.06778 0.00000 0.02977 -0.11187 0.09077
|
|
147 5PZ 0.06386 0.00000 0.01759 0.09597 0.00867
|
|
148 6PX 0.00000 0.98807 0.00000 0.00000 0.00000
|
|
149 6PY 1.06006 0.00000 -0.40487 1.25840 -1.07814
|
|
150 6PZ -0.89740 0.00000 -0.27943 -1.08176 -0.09537
|
|
151 7PX 0.00000 0.69627 0.00000 0.00000 0.00000
|
|
152 7PY 1.16723 0.00000 -1.59305 2.42087 -2.09014
|
|
153 7PZ -2.67923 0.00000 0.84893 -1.90642 -0.00809
|
|
154 8D 0 -0.05720 0.00000 -0.01581 -0.01147 -0.04427
|
|
155 8D+1 0.00000 0.03191 0.00000 0.00000 0.00000
|
|
156 8D-1 0.00214 0.00000 -0.02960 0.01157 0.04014
|
|
157 8D+2 -0.00672 0.00000 -0.02894 0.01043 -0.03955
|
|
158 8D-2 0.00000 -0.05418 0.00000 0.00000 0.00000
|
|
159 9D 0 0.74842 0.00000 0.27304 0.15332 0.81588
|
|
160 9D+1 0.00000 -0.47792 0.00000 0.00000 0.00000
|
|
161 9D-1 -0.77642 0.00000 0.37753 -1.04069 -0.18585
|
|
162 9D+2 -0.32440 0.00000 0.51354 -0.72826 0.86979
|
|
163 9D-2 0.00000 0.93421 0.00000 0.00000 0.00000
|
|
164 10F 0 0.00944 0.00000 0.00068 0.03703 -0.02337
|
|
165 10F+1 0.00000 0.01993 0.00000 0.00000 0.00000
|
|
166 10F-1 0.01862 0.00000 -0.00386 0.02115 0.02940
|
|
167 10F+2 0.02584 0.00000 0.00609 0.06180 -0.01609
|
|
168 10F-2 0.00000 -0.01474 0.00000 0.00000 0.00000
|
|
169 10F+3 0.00000 -0.05876 0.00000 0.00000 0.00000
|
|
170 10F-3 -0.00051 0.00000 0.00221 -0.02086 0.01815
|
|
171 5 H 1S 0.00419 0.00000 0.00790 -0.02145 -0.02443
|
|
172 2S 0.94251 0.00000 -0.01070 -0.66073 -0.52817
|
|
173 3S 4.94888 0.00000 3.51797 -7.06599 -4.46259
|
|
174 4S 1.69423 0.00000 0.55248 -0.38884 -0.29552
|
|
175 5PX 0.00000 0.10925 0.00000 0.00000 0.00000
|
|
176 5PY 0.06778 0.00000 0.02977 -0.11187 -0.09077
|
|
177 5PZ -0.06386 0.00000 0.01759 0.09597 -0.00867
|
|
178 6PX 0.00000 -0.98807 0.00000 0.00000 0.00000
|
|
179 6PY -1.06006 0.00000 -0.40487 1.25840 1.07814
|
|
180 6PZ 0.89740 0.00000 -0.27943 -1.08176 0.09537
|
|
181 7PX 0.00000 -0.69627 0.00000 0.00000 0.00000
|
|
182 7PY -1.16723 0.00000 -1.59305 2.42087 2.09014
|
|
183 7PZ 2.67923 0.00000 0.84893 -1.90642 0.00809
|
|
184 8D 0 -0.05720 0.00000 0.01581 0.01147 -0.04427
|
|
185 8D+1 0.00000 0.03191 0.00000 0.00000 0.00000
|
|
186 8D-1 0.00214 0.00000 0.02960 -0.01157 0.04014
|
|
187 8D+2 -0.00672 0.00000 0.02894 -0.01043 -0.03955
|
|
188 8D-2 0.00000 -0.05418 0.00000 0.00000 0.00000
|
|
189 9D 0 0.74842 0.00000 -0.27304 -0.15332 0.81588
|
|
190 9D+1 0.00000 -0.47792 0.00000 0.00000 0.00000
|
|
191 9D-1 -0.77642 0.00000 -0.37753 1.04069 -0.18585
|
|
192 9D+2 -0.32440 0.00000 -0.51354 0.72826 0.86979
|
|
193 9D-2 0.00000 0.93421 0.00000 0.00000 0.00000
|
|
194 10F 0 -0.00944 0.00000 0.00068 0.03703 0.02337
|
|
195 10F+1 0.00000 -0.01993 0.00000 0.00000 0.00000
|
|
196 10F-1 -0.01862 0.00000 -0.00386 0.02115 -0.02940
|
|
197 10F+2 -0.02584 0.00000 0.00609 0.06180 0.01609
|
|
198 10F-2 0.00000 0.01474 0.00000 0.00000 0.00000
|
|
199 10F+3 0.00000 0.05876 0.00000 0.00000 0.00000
|
|
200 10F-3 0.00051 0.00000 0.00221 -0.02086 -0.01815
|
|
201 6 H 1S -0.00419 0.00000 0.00790 0.02145 -0.02443
|
|
202 2S -0.94251 0.00000 -0.01070 0.66073 -0.52817
|
|
203 3S -4.94888 0.00000 3.51797 7.06599 -4.46259
|
|
204 4S -1.69423 0.00000 0.55248 0.38884 -0.29552
|
|
205 5PX 0.00000 -0.10925 0.00000 0.00000 0.00000
|
|
206 5PY 0.06778 0.00000 -0.02977 -0.11187 0.09077
|
|
207 5PZ 0.06386 0.00000 0.01759 -0.09597 -0.00867
|
|
208 6PX 0.00000 0.98807 0.00000 0.00000 0.00000
|
|
209 6PY -1.06006 0.00000 0.40487 1.25840 -1.07814
|
|
210 6PZ -0.89740 0.00000 -0.27943 1.08176 0.09537
|
|
211 7PX 0.00000 0.69627 0.00000 0.00000 0.00000
|
|
212 7PY -1.16723 0.00000 1.59305 2.42087 -2.09014
|
|
213 7PZ -2.67923 0.00000 0.84893 1.90642 0.00809
|
|
214 8D 0 0.05720 0.00000 0.01581 -0.01147 -0.04427
|
|
215 8D+1 0.00000 -0.03191 0.00000 0.00000 0.00000
|
|
216 8D-1 0.00214 0.00000 -0.02960 -0.01157 -0.04014
|
|
217 8D+2 0.00672 0.00000 0.02894 0.01043 -0.03955
|
|
218 8D-2 0.00000 -0.05418 0.00000 0.00000 0.00000
|
|
219 9D 0 -0.74842 0.00000 -0.27304 0.15332 0.81588
|
|
220 9D+1 0.00000 0.47792 0.00000 0.00000 0.00000
|
|
221 9D-1 -0.77642 0.00000 0.37753 1.04069 0.18585
|
|
222 9D+2 0.32440 0.00000 -0.51354 -0.72826 0.86979
|
|
223 9D-2 0.00000 0.93421 0.00000 0.00000 0.00000
|
|
224 10F 0 0.00944 0.00000 0.00068 -0.03703 0.02337
|
|
225 10F+1 0.00000 0.01993 0.00000 0.00000 0.00000
|
|
226 10F-1 -0.01862 0.00000 0.00386 0.02115 0.02940
|
|
227 10F+2 0.02584 0.00000 0.00609 -0.06180 0.01609
|
|
228 10F-2 0.00000 0.01474 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 -0.05876 0.00000 0.00000 0.00000
|
|
230 10F-3 0.00051 0.00000 -0.00221 -0.02086 0.01815
|
|
106 107 108 109 110
|
|
(B3G)--V (AG)--V (AU)--V (B1U)--V (B2G)--V
|
|
Eigenvalues -- 3.80122 3.81995 3.86353 3.93454 4.02822
|
|
1 1 C 1S 0.00000 -0.04619 0.00000 -0.03918 0.00000
|
|
2 2S 0.00000 0.23198 0.00000 0.17375 0.00000
|
|
3 3S 0.00000 -0.18902 0.00000 -1.29012 0.00000
|
|
4 4S 0.00000 9.78342 0.00000 16.78099 0.00000
|
|
5 5S 0.00000 2.59550 0.00000 6.60911 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.04124
|
|
7 6PY 0.04216 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.02787 0.00000 -0.02141 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.03502
|
|
10 7PY -1.61651 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.58906 0.00000 0.82047 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -1.42560
|
|
13 8PY 7.57853 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 3.21847 0.00000 -6.29827 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.10820
|
|
16 9PY 0.54595 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.62655 0.00000 -1.65443 0.00000
|
|
18 10D 0 0.00000 -0.02941 0.00000 -0.07445 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.02639
|
|
20 10D-1 0.01426 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.10740 0.00000 0.04973 0.00000
|
|
22 10D-2 0.00000 0.00000 -0.05362 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.72479 0.00000 2.08371 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -1.67188
|
|
25 11D-1 -0.02350 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 -1.74026 0.00000 -0.78169 0.00000
|
|
27 11D-2 0.00000 0.00000 1.16364 0.00000 0.00000
|
|
28 12D 0 0.00000 -0.65648 0.00000 3.16240 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.69781
|
|
30 12D-1 -5.08980 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 -1.23558 0.00000 0.90006 0.00000
|
|
32 12D-2 0.00000 0.00000 0.01729 0.00000 0.00000
|
|
33 13F 0 0.00000 -0.03972 0.00000 -0.06165 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.06165
|
|
35 13F-1 -0.03008 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 -0.04235 0.00000 -0.09382 0.00000
|
|
37 13F-2 0.00000 0.00000 -0.06538 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.02720
|
|
39 13F-3 0.04888 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 -0.37711 0.00000 -0.20056 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.64082
|
|
42 14F-1 2.21516 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 -0.53133 0.00000 0.15260 0.00000
|
|
44 14F-2 0.00000 0.00000 2.43864 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 1.72614
|
|
46 14F-3 -1.20529 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.01347 0.00000 0.01614 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.01886
|
|
49 15G-1 -0.23107 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 -0.05032 0.00000 -0.05825 0.00000
|
|
51 15G-2 0.00000 0.00000 0.02265 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.14675
|
|
53 15G-3 -0.11467 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.05159 0.00000 0.01984 0.00000
|
|
55 15G-4 0.00000 0.00000 -0.04404 0.00000 0.00000
|
|
56 2 C 1S 0.00000 -0.04619 0.00000 0.03918 0.00000
|
|
57 2S 0.00000 0.23198 0.00000 -0.17375 0.00000
|
|
58 3S 0.00000 -0.18902 0.00000 1.29012 0.00000
|
|
59 4S 0.00000 9.78342 0.00000 -16.78099 0.00000
|
|
60 5S 0.00000 2.59550 0.00000 -6.60911 0.00000
|
|
61 6PX 0.00000 0.00000 0.00000 0.00000 0.04124
|
|
62 6PY -0.04216 0.00000 0.00000 0.00000 0.00000
|
|
63 6PZ 0.00000 -0.02787 0.00000 -0.02141 0.00000
|
|
64 7PX 0.00000 0.00000 0.00000 0.00000 -0.03502
|
|
65 7PY 1.61651 0.00000 0.00000 0.00000 0.00000
|
|
66 7PZ 0.00000 -0.58906 0.00000 0.82047 0.00000
|
|
67 8PX 0.00000 0.00000 0.00000 0.00000 1.42560
|
|
68 8PY -7.57853 0.00000 0.00000 0.00000 0.00000
|
|
69 8PZ 0.00000 -3.21847 0.00000 -6.29827 0.00000
|
|
70 9PX 0.00000 0.00000 0.00000 0.00000 -0.10820
|
|
71 9PY -0.54595 0.00000 0.00000 0.00000 0.00000
|
|
72 9PZ 0.00000 -0.62655 0.00000 -1.65443 0.00000
|
|
73 10D 0 0.00000 -0.02941 0.00000 0.07445 0.00000
|
|
74 10D+1 0.00000 0.00000 0.00000 0.00000 0.02639
|
|
75 10D-1 0.01426 0.00000 0.00000 0.00000 0.00000
|
|
76 10D+2 0.00000 0.10740 0.00000 -0.04973 0.00000
|
|
77 10D-2 0.00000 0.00000 0.05362 0.00000 0.00000
|
|
78 11D 0 0.00000 -0.72479 0.00000 -2.08371 0.00000
|
|
79 11D+1 0.00000 0.00000 0.00000 0.00000 -1.67188
|
|
80 11D-1 -0.02350 0.00000 0.00000 0.00000 0.00000
|
|
81 11D+2 0.00000 -1.74026 0.00000 0.78169 0.00000
|
|
82 11D-2 0.00000 0.00000 -1.16364 0.00000 0.00000
|
|
83 12D 0 0.00000 -0.65648 0.00000 -3.16240 0.00000
|
|
84 12D+1 0.00000 0.00000 0.00000 0.00000 -0.69781
|
|
85 12D-1 -5.08980 0.00000 0.00000 0.00000 0.00000
|
|
86 12D+2 0.00000 -1.23558 0.00000 -0.90006 0.00000
|
|
87 12D-2 0.00000 0.00000 -0.01729 0.00000 0.00000
|
|
88 13F 0 0.00000 0.03972 0.00000 -0.06165 0.00000
|
|
89 13F+1 0.00000 0.00000 0.00000 0.00000 0.06165
|
|
90 13F-1 0.03008 0.00000 0.00000 0.00000 0.00000
|
|
91 13F+2 0.00000 0.04235 0.00000 -0.09382 0.00000
|
|
92 13F-2 0.00000 0.00000 -0.06538 0.00000 0.00000
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.02720
|
|
94 13F-3 -0.04888 0.00000 0.00000 0.00000 0.00000
|
|
95 14F 0 0.00000 0.37711 0.00000 -0.20056 0.00000
|
|
96 14F+1 0.00000 0.00000 0.00000 0.00000 -0.64082
|
|
97 14F-1 -2.21516 0.00000 0.00000 0.00000 0.00000
|
|
98 14F+2 0.00000 0.53133 0.00000 0.15260 0.00000
|
|
99 14F-2 0.00000 0.00000 2.43864 0.00000 0.00000
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 -1.72614
|
|
101 14F-3 1.20529 0.00000 0.00000 0.00000 0.00000
|
|
102 15G 0 0.00000 0.01347 0.00000 -0.01614 0.00000
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.01886
|
|
104 15G-1 -0.23107 0.00000 0.00000 0.00000 0.00000
|
|
105 15G+2 0.00000 -0.05032 0.00000 0.05825 0.00000
|
|
106 15G-2 0.00000 0.00000 -0.02265 0.00000 0.00000
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.14675
|
|
108 15G-3 -0.11467 0.00000 0.00000 0.00000 0.00000
|
|
109 15G+4 0.00000 0.05159 0.00000 -0.01984 0.00000
|
|
110 15G-4 0.00000 0.00000 0.04404 0.00000 0.00000
|
|
111 3 H 1S -0.01151 -0.03897 0.00000 -0.04194 0.00000
|
|
112 2S -2.10618 -0.80292 0.00000 0.30426 0.00000
|
|
113 3S 2.59536 -5.73422 0.00000 -3.09318 0.00000
|
|
114 4S 0.18553 -0.33415 0.00000 -0.06479 0.00000
|
|
115 5PX 0.00000 0.00000 0.12862 0.00000 -0.09738
|
|
116 5PY -0.04435 -0.09359 0.00000 -0.09650 0.00000
|
|
117 5PZ 0.02505 -0.10121 0.00000 -0.02371 0.00000
|
|
118 6PX 0.00000 0.00000 -1.30613 0.00000 1.10531
|
|
119 6PY 0.82097 1.08831 0.00000 0.93323 0.00000
|
|
120 6PZ 0.04452 1.08009 0.00000 0.34640 0.00000
|
|
121 7PX 0.00000 0.00000 -0.48526 0.00000 0.82422
|
|
122 7PY -1.66460 1.75304 0.00000 1.92435 0.00000
|
|
123 7PZ -0.01623 1.52497 0.00000 0.23226 0.00000
|
|
124 8D 0 0.01712 0.02163 0.00000 -0.01389 0.00000
|
|
125 8D+1 0.00000 0.00000 0.00094 0.00000 0.04443
|
|
126 8D-1 -0.09414 0.03510 0.00000 0.00548 0.00000
|
|
127 8D+2 0.04029 0.00164 0.00000 -0.05581 0.00000
|
|
128 8D-2 0.00000 0.00000 -0.05410 0.00000 0.03202
|
|
129 9D 0 -0.20634 -0.22703 0.00000 0.24683 0.00000
|
|
130 9D+1 0.00000 0.00000 0.21933 0.00000 -0.83548
|
|
131 9D-1 0.84003 -1.01279 0.00000 -0.47909 0.00000
|
|
132 9D+2 -0.33668 0.39575 0.00000 0.93842 0.00000
|
|
133 9D-2 0.00000 0.00000 1.04765 0.00000 -0.74092
|
|
134 10F 0 0.02433 -0.00048 0.00000 -0.04920 0.00000
|
|
135 10F+1 0.00000 0.00000 -0.03832 0.00000 0.00782
|
|
136 10F-1 0.02606 0.01849 0.00000 0.00504 0.00000
|
|
137 10F+2 0.02818 -0.03599 0.00000 -0.02596 0.00000
|
|
138 10F-2 0.00000 0.00000 -0.01890 0.00000 0.04529
|
|
139 10F+3 0.00000 0.00000 0.05255 0.00000 -0.03460
|
|
140 10F-3 0.02052 -0.00831 0.00000 -0.02056 0.00000
|
|
141 4 H 1S 0.01151 -0.03897 0.00000 -0.04194 0.00000
|
|
142 2S 2.10618 -0.80292 0.00000 0.30426 0.00000
|
|
143 3S -2.59536 -5.73422 0.00000 -3.09318 0.00000
|
|
144 4S -0.18553 -0.33415 0.00000 -0.06479 0.00000
|
|
145 5PX 0.00000 0.00000 -0.12862 0.00000 -0.09738
|
|
146 5PY -0.04435 0.09359 0.00000 0.09650 0.00000
|
|
147 5PZ -0.02505 -0.10121 0.00000 -0.02371 0.00000
|
|
148 6PX 0.00000 0.00000 1.30613 0.00000 1.10531
|
|
149 6PY 0.82097 -1.08831 0.00000 -0.93323 0.00000
|
|
150 6PZ -0.04452 1.08009 0.00000 0.34640 0.00000
|
|
151 7PX 0.00000 0.00000 0.48526 0.00000 0.82422
|
|
152 7PY -1.66460 -1.75304 0.00000 -1.92435 0.00000
|
|
153 7PZ 0.01623 1.52497 0.00000 0.23226 0.00000
|
|
154 8D 0 -0.01712 0.02163 0.00000 -0.01389 0.00000
|
|
155 8D+1 0.00000 0.00000 -0.00094 0.00000 0.04443
|
|
156 8D-1 -0.09414 -0.03510 0.00000 -0.00548 0.00000
|
|
157 8D+2 -0.04029 0.00164 0.00000 -0.05581 0.00000
|
|
158 8D-2 0.00000 0.00000 -0.05410 0.00000 -0.03202
|
|
159 9D 0 0.20634 -0.22703 0.00000 0.24683 0.00000
|
|
160 9D+1 0.00000 0.00000 -0.21933 0.00000 -0.83548
|
|
161 9D-1 0.84003 1.01279 0.00000 0.47909 0.00000
|
|
162 9D+2 0.33668 0.39575 0.00000 0.93842 0.00000
|
|
163 9D-2 0.00000 0.00000 1.04765 0.00000 0.74092
|
|
164 10F 0 -0.02433 -0.00048 0.00000 -0.04920 0.00000
|
|
165 10F+1 0.00000 0.00000 0.03832 0.00000 0.00782
|
|
166 10F-1 0.02606 -0.01849 0.00000 -0.00504 0.00000
|
|
167 10F+2 -0.02818 -0.03599 0.00000 -0.02596 0.00000
|
|
168 10F-2 0.00000 0.00000 -0.01890 0.00000 -0.04529
|
|
169 10F+3 0.00000 0.00000 -0.05255 0.00000 -0.03460
|
|
170 10F-3 0.02052 0.00831 0.00000 0.02056 0.00000
|
|
171 5 H 1S 0.01151 -0.03897 0.00000 0.04194 0.00000
|
|
172 2S 2.10618 -0.80292 0.00000 -0.30426 0.00000
|
|
173 3S -2.59536 -5.73422 0.00000 3.09318 0.00000
|
|
174 4S -0.18553 -0.33415 0.00000 0.06479 0.00000
|
|
175 5PX 0.00000 0.00000 -0.12862 0.00000 0.09738
|
|
176 5PY 0.04435 -0.09359 0.00000 0.09650 0.00000
|
|
177 5PZ 0.02505 0.10121 0.00000 -0.02371 0.00000
|
|
178 6PX 0.00000 0.00000 1.30613 0.00000 -1.10531
|
|
179 6PY -0.82097 1.08831 0.00000 -0.93323 0.00000
|
|
180 6PZ 0.04452 -1.08009 0.00000 0.34640 0.00000
|
|
181 7PX 0.00000 0.00000 0.48526 0.00000 -0.82422
|
|
182 7PY 1.66460 1.75304 0.00000 -1.92435 0.00000
|
|
183 7PZ -0.01623 -1.52497 0.00000 0.23226 0.00000
|
|
184 8D 0 -0.01712 0.02163 0.00000 0.01389 0.00000
|
|
185 8D+1 0.00000 0.00000 0.00094 0.00000 0.04443
|
|
186 8D-1 -0.09414 -0.03510 0.00000 0.00548 0.00000
|
|
187 8D+2 -0.04029 0.00164 0.00000 0.05581 0.00000
|
|
188 8D-2 0.00000 0.00000 0.05410 0.00000 -0.03202
|
|
189 9D 0 0.20634 -0.22703 0.00000 -0.24683 0.00000
|
|
190 9D+1 0.00000 0.00000 0.21933 0.00000 -0.83548
|
|
191 9D-1 0.84003 1.01279 0.00000 -0.47909 0.00000
|
|
192 9D+2 0.33668 0.39575 0.00000 -0.93842 0.00000
|
|
193 9D-2 0.00000 0.00000 -1.04765 0.00000 0.74092
|
|
194 10F 0 0.02433 0.00048 0.00000 -0.04920 0.00000
|
|
195 10F+1 0.00000 0.00000 0.03832 0.00000 -0.00782
|
|
196 10F-1 -0.02606 0.01849 0.00000 -0.00504 0.00000
|
|
197 10F+2 0.02818 0.03599 0.00000 -0.02596 0.00000
|
|
198 10F-2 0.00000 0.00000 -0.01890 0.00000 0.04529
|
|
199 10F+3 0.00000 0.00000 -0.05255 0.00000 0.03460
|
|
200 10F-3 -0.02052 -0.00831 0.00000 0.02056 0.00000
|
|
201 6 H 1S -0.01151 -0.03897 0.00000 0.04194 0.00000
|
|
202 2S -2.10618 -0.80292 0.00000 -0.30426 0.00000
|
|
203 3S 2.59536 -5.73422 0.00000 3.09318 0.00000
|
|
204 4S 0.18553 -0.33415 0.00000 0.06479 0.00000
|
|
205 5PX 0.00000 0.00000 0.12862 0.00000 0.09738
|
|
206 5PY 0.04435 0.09359 0.00000 -0.09650 0.00000
|
|
207 5PZ -0.02505 0.10121 0.00000 -0.02371 0.00000
|
|
208 6PX 0.00000 0.00000 -1.30613 0.00000 -1.10531
|
|
209 6PY -0.82097 -1.08831 0.00000 0.93323 0.00000
|
|
210 6PZ -0.04452 -1.08009 0.00000 0.34640 0.00000
|
|
211 7PX 0.00000 0.00000 -0.48526 0.00000 -0.82422
|
|
212 7PY 1.66460 -1.75304 0.00000 1.92435 0.00000
|
|
213 7PZ 0.01623 -1.52497 0.00000 0.23226 0.00000
|
|
214 8D 0 0.01712 0.02163 0.00000 0.01389 0.00000
|
|
215 8D+1 0.00000 0.00000 -0.00094 0.00000 0.04443
|
|
216 8D-1 -0.09414 0.03510 0.00000 -0.00548 0.00000
|
|
217 8D+2 0.04029 0.00164 0.00000 0.05581 0.00000
|
|
218 8D-2 0.00000 0.00000 0.05410 0.00000 0.03202
|
|
219 9D 0 -0.20634 -0.22703 0.00000 -0.24683 0.00000
|
|
220 9D+1 0.00000 0.00000 -0.21933 0.00000 -0.83548
|
|
221 9D-1 0.84003 -1.01279 0.00000 0.47909 0.00000
|
|
222 9D+2 -0.33668 0.39575 0.00000 -0.93842 0.00000
|
|
223 9D-2 0.00000 0.00000 -1.04765 0.00000 -0.74092
|
|
224 10F 0 -0.02433 0.00048 0.00000 -0.04920 0.00000
|
|
225 10F+1 0.00000 0.00000 -0.03832 0.00000 -0.00782
|
|
226 10F-1 -0.02606 -0.01849 0.00000 0.00504 0.00000
|
|
227 10F+2 -0.02818 0.03599 0.00000 -0.02596 0.00000
|
|
228 10F-2 0.00000 0.00000 -0.01890 0.00000 -0.04529
|
|
229 10F+3 0.00000 0.00000 0.05255 0.00000 0.03460
|
|
230 10F-3 -0.02052 0.00831 0.00000 -0.02056 0.00000
|
|
111 112 113 114 115
|
|
(B1U)--V (B3G)--V (AG)--V (B1U)--V (B2U)--V
|
|
Eigenvalues -- 4.10517 4.11324 4.11489 4.50645 4.55606
|
|
1 1 C 1S -0.02920 0.00000 0.03582 -0.03131 0.00000
|
|
2 2S 0.03142 0.00000 -0.32870 -0.00970 0.00000
|
|
3 3S -2.77524 0.00000 -4.31410 -1.53121 0.00000
|
|
4 4S 17.21093 0.00000 7.39662 5.85413 0.00000
|
|
5 5S 9.57321 0.00000 1.12045 0.02691 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.12169 0.00000 0.00000 -0.06917
|
|
8 6PZ 0.03172 0.00000 0.06498 -0.10112 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.86899 0.00000 0.00000 0.08190
|
|
11 7PZ -0.39493 0.00000 0.90219 -1.51460 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 5.78176 0.00000 0.00000 0.22297
|
|
14 8PZ 2.52888 0.00000 1.16647 7.55414 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 1.68679 0.00000 0.00000 0.08596
|
|
17 9PZ -1.73325 0.00000 0.03564 0.44094 0.00000
|
|
18 10D 0 0.01630 0.00000 0.07492 -0.06337 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.00089 0.00000 0.00000 -0.10148
|
|
21 10D+2 0.09804 0.00000 0.01475 0.05048 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.13151 0.00000 -0.34861 1.80610 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.96377 0.00000 0.00000 2.72810
|
|
26 11D+2 -2.45469 0.00000 -1.68058 0.03236 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.06297 0.00000 -0.09011 0.44449 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.71703 0.00000 0.00000 -0.01741
|
|
31 12D+2 -2.59513 0.00000 -1.21724 -0.49372 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00223 0.00000 0.06478 0.02081 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 -0.01921 0.00000 0.00000 -0.08328
|
|
36 13F+2 -0.00642 0.00000 -0.00106 0.08752 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.05358 0.00000 0.00000 0.01097
|
|
40 14F 0 -2.32292 0.00000 -1.83962 -1.74460 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 2.83945 0.00000 0.00000 3.21153
|
|
43 14F+2 -2.33240 0.00000 -1.23942 -3.20835 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.73870 0.00000 0.00000 0.59655
|
|
47 15G 0 -0.05364 0.00000 -0.06259 -0.08817 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 -0.03812 0.00000 0.00000 0.12168
|
|
50 15G+2 0.00460 0.00000 -0.08354 -0.19209 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 -0.00053 0.00000 0.00000 -0.04691
|
|
54 15G+4 0.07602 0.00000 0.03368 -0.04365 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 C 1S 0.02920 0.00000 0.03582 0.03131 0.00000
|
|
57 2S -0.03142 0.00000 -0.32870 0.00970 0.00000
|
|
58 3S 2.77524 0.00000 -4.31410 1.53121 0.00000
|
|
59 4S -17.21093 0.00000 7.39662 -5.85413 0.00000
|
|
60 5S -9.57321 0.00000 1.12045 -0.02691 0.00000
|
|
61 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 6PY 0.00000 -0.12169 0.00000 0.00000 -0.06917
|
|
63 6PZ 0.03172 0.00000 -0.06498 -0.10112 0.00000
|
|
64 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 7PY 0.00000 -0.86899 0.00000 0.00000 0.08190
|
|
66 7PZ -0.39493 0.00000 -0.90219 -1.51460 0.00000
|
|
67 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 8PY 0.00000 -5.78176 0.00000 0.00000 0.22297
|
|
69 8PZ 2.52888 0.00000 -1.16647 7.55414 0.00000
|
|
70 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 9PY 0.00000 -1.68679 0.00000 0.00000 0.08596
|
|
72 9PZ -1.73325 0.00000 -0.03564 0.44094 0.00000
|
|
73 10D 0 -0.01630 0.00000 0.07492 0.06337 0.00000
|
|
74 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 10D-1 0.00000 -0.00089 0.00000 0.00000 0.10148
|
|
76 10D+2 -0.09804 0.00000 0.01475 -0.05048 0.00000
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 11D 0 0.13151 0.00000 -0.34861 -1.80610 0.00000
|
|
79 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 11D-1 0.00000 0.96377 0.00000 0.00000 -2.72810
|
|
81 11D+2 2.45469 0.00000 -1.68058 -0.03236 0.00000
|
|
82 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 12D 0 0.06297 0.00000 -0.09011 -0.44449 0.00000
|
|
84 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 12D-1 0.00000 0.71703 0.00000 0.00000 0.01741
|
|
86 12D+2 2.59513 0.00000 -1.21724 0.49372 0.00000
|
|
87 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 13F 0 0.00223 0.00000 -0.06478 0.02081 0.00000
|
|
89 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 13F-1 0.00000 0.01921 0.00000 0.00000 -0.08328
|
|
91 13F+2 -0.00642 0.00000 0.00106 0.08752 0.00000
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 13F-3 0.00000 0.05358 0.00000 0.00000 0.01097
|
|
95 14F 0 -2.32292 0.00000 1.83962 -1.74460 0.00000
|
|
96 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 14F-1 0.00000 -2.83945 0.00000 0.00000 3.21153
|
|
98 14F+2 -2.33240 0.00000 1.23942 -3.20835 0.00000
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 14F-3 0.00000 -0.73870 0.00000 0.00000 0.59655
|
|
102 15G 0 0.05364 0.00000 -0.06259 0.08817 0.00000
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 15G-1 0.00000 -0.03812 0.00000 0.00000 -0.12168
|
|
105 15G+2 -0.00460 0.00000 -0.08354 0.19209 0.00000
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00000 -0.00053 0.00000 0.00000 0.04691
|
|
109 15G+4 -0.07602 0.00000 0.03368 0.04365 0.00000
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 3 H 1S -0.00370 -0.01105 0.02970 0.03548 -0.02403
|
|
112 2S -2.83165 -0.42592 -2.10406 -2.71071 -0.87997
|
|
113 3S -7.46933 -5.10635 -2.43542 -2.80869 -0.99249
|
|
114 4S -0.07548 -0.55628 -0.06274 -0.00764 0.01341
|
|
115 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 5PY -0.10274 -0.14196 -0.04577 -0.04024 -0.15247
|
|
117 5PZ -0.10227 0.05188 -0.06948 0.04055 0.08508
|
|
118 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 6PY 1.58614 1.57733 0.74696 1.09771 1.84428
|
|
120 6PZ 1.35153 -0.78235 0.82324 -0.32552 -1.11022
|
|
121 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 7PY 1.65810 2.04197 0.21850 1.21867 0.68033
|
|
123 7PZ 1.90742 0.64016 0.67414 -0.50910 -0.31288
|
|
124 8D 0 0.01268 -0.04501 0.00737 -0.05620 -0.03523
|
|
125 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 8D-1 0.00493 0.01054 -0.03084 -0.05467 -0.03032
|
|
127 8D+2 0.06231 -0.01357 0.07162 0.03053 0.00625
|
|
128 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 9D 0 -0.21285 0.98009 -0.05561 0.96122 0.93792
|
|
130 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 9D-1 -0.95405 -0.16158 -0.27602 0.50563 0.24961
|
|
132 9D+2 -0.11598 0.75687 -0.40725 0.15265 0.76528
|
|
133 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 10F 0 -0.00812 0.00832 0.01118 0.01991 -0.07192
|
|
135 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 10F-1 0.01378 -0.03107 0.01914 -0.06665 -0.05314
|
|
137 10F+2 -0.02524 0.00737 -0.02229 -0.00153 0.02455
|
|
138 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F-3 -0.00340 -0.05087 -0.01010 0.00850 -0.11165
|
|
141 4 H 1S -0.00370 0.01105 0.02970 0.03548 0.02403
|
|
142 2S -2.83165 0.42592 -2.10406 -2.71071 0.87997
|
|
143 3S -7.46933 5.10635 -2.43542 -2.80869 0.99249
|
|
144 4S -0.07548 0.55628 -0.06274 -0.00764 -0.01341
|
|
145 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 5PY 0.10274 -0.14196 0.04577 0.04024 -0.15247
|
|
147 5PZ -0.10227 -0.05188 -0.06948 0.04055 -0.08508
|
|
148 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 6PY -1.58614 1.57733 -0.74696 -1.09771 1.84428
|
|
150 6PZ 1.35153 0.78235 0.82324 -0.32552 1.11022
|
|
151 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 7PY -1.65810 2.04197 -0.21850 -1.21867 0.68033
|
|
153 7PZ 1.90742 -0.64016 0.67414 -0.50910 0.31288
|
|
154 8D 0 0.01268 0.04501 0.00737 -0.05620 0.03523
|
|
155 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
156 8D-1 -0.00493 0.01054 0.03084 0.05467 -0.03032
|
|
157 8D+2 0.06231 0.01357 0.07162 0.03053 -0.00625
|
|
158 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 9D 0 -0.21285 -0.98009 -0.05561 0.96122 -0.93792
|
|
160 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 9D-1 0.95405 -0.16158 0.27602 -0.50563 0.24961
|
|
162 9D+2 -0.11598 -0.75687 -0.40725 0.15265 -0.76528
|
|
163 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 10F 0 -0.00812 -0.00832 0.01118 0.01991 0.07192
|
|
165 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 10F-1 -0.01378 -0.03107 -0.01914 0.06665 -0.05314
|
|
167 10F+2 -0.02524 -0.00737 -0.02229 -0.00153 -0.02455
|
|
168 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 10F-3 0.00340 -0.05087 0.01010 -0.00850 -0.11165
|
|
171 5 H 1S 0.00370 0.01105 0.02970 -0.03548 -0.02403
|
|
172 2S 2.83165 0.42592 -2.10406 2.71071 -0.87997
|
|
173 3S 7.46933 5.10635 -2.43542 2.80869 -0.99249
|
|
174 4S 0.07548 0.55628 -0.06274 0.00764 0.01341
|
|
175 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
176 5PY 0.10274 0.14196 -0.04577 0.04024 -0.15247
|
|
177 5PZ -0.10227 0.05188 0.06948 0.04055 -0.08508
|
|
178 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
179 6PY -1.58614 -1.57733 0.74696 -1.09771 1.84428
|
|
180 6PZ 1.35153 -0.78235 -0.82324 -0.32552 1.11022
|
|
181 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 7PY -1.65810 -2.04197 0.21850 -1.21867 0.68033
|
|
183 7PZ 1.90742 0.64016 -0.67414 -0.50910 0.31288
|
|
184 8D 0 -0.01268 0.04501 0.00737 0.05620 -0.03523
|
|
185 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
186 8D-1 0.00493 0.01054 0.03084 -0.05467 0.03032
|
|
187 8D+2 -0.06231 0.01357 0.07162 -0.03053 0.00625
|
|
188 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
189 9D 0 0.21285 -0.98009 -0.05561 -0.96122 0.93792
|
|
190 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
191 9D-1 -0.95405 -0.16158 0.27602 0.50563 -0.24961
|
|
192 9D+2 0.11598 -0.75687 -0.40725 -0.15265 0.76528
|
|
193 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
194 10F 0 -0.00812 0.00832 -0.01118 0.01991 0.07192
|
|
195 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
196 10F-1 -0.01378 0.03107 0.01914 0.06665 -0.05314
|
|
197 10F+2 -0.02524 0.00737 0.02229 -0.00153 -0.02455
|
|
198 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
199 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
200 10F-3 0.00340 0.05087 -0.01010 -0.00850 -0.11165
|
|
201 6 H 1S 0.00370 -0.01105 0.02970 -0.03548 0.02403
|
|
202 2S 2.83165 -0.42592 -2.10406 2.71071 0.87997
|
|
203 3S 7.46933 -5.10635 -2.43542 2.80869 0.99249
|
|
204 4S 0.07548 -0.55628 -0.06274 0.00764 -0.01341
|
|
205 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
206 5PY -0.10274 0.14196 0.04577 -0.04024 -0.15247
|
|
207 5PZ -0.10227 -0.05188 0.06948 0.04055 0.08508
|
|
208 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
209 6PY 1.58614 -1.57733 -0.74696 1.09771 1.84428
|
|
210 6PZ 1.35153 0.78235 -0.82324 -0.32552 -1.11022
|
|
211 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
212 7PY 1.65810 -2.04197 -0.21850 1.21867 0.68033
|
|
213 7PZ 1.90742 -0.64016 -0.67414 -0.50910 -0.31288
|
|
214 8D 0 -0.01268 -0.04501 0.00737 0.05620 0.03523
|
|
215 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 8D-1 -0.00493 0.01054 -0.03084 0.05467 0.03032
|
|
217 8D+2 -0.06231 -0.01357 0.07162 -0.03053 -0.00625
|
|
218 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
219 9D 0 0.21285 0.98009 -0.05561 -0.96122 -0.93792
|
|
220 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 9D-1 0.95405 -0.16158 -0.27602 -0.50563 -0.24961
|
|
222 9D+2 0.11598 0.75687 -0.40725 -0.15265 -0.76528
|
|
223 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 10F 0 -0.00812 -0.00832 -0.01118 0.01991 -0.07192
|
|
225 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 10F-1 0.01378 0.03107 -0.01914 -0.06665 -0.05314
|
|
227 10F+2 -0.02524 -0.00737 0.02229 -0.00153 0.02455
|
|
228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-3 -0.00340 0.05087 0.01010 0.00850 -0.11165
|
|
116 117 118 119 120
|
|
(B3G)--V (AG)--V (B3U)--V (B2U)--V (B1G)--V
|
|
Eigenvalues -- 4.61392 5.16785 5.18805 5.22901 5.33919
|
|
1 1 C 1S 0.00000 0.00774 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.06579 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.35052 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -1.17987 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.44146 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.33929 0.00000 0.00000
|
|
7 6PY -0.06484 0.00000 0.00000 0.10746 0.00000
|
|
8 6PZ 0.00000 -0.11925 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 -0.25636 0.00000 0.00000
|
|
10 7PY -1.01543 0.00000 0.00000 -0.51417 0.00000
|
|
11 7PZ 0.00000 0.66228 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.82206 0.00000 0.00000
|
|
13 8PY -0.47987 0.00000 0.00000 0.72259 0.00000
|
|
14 8PZ 0.00000 -0.65094 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 -0.03503 0.00000 0.00000
|
|
16 9PY -0.27177 0.00000 0.00000 -0.10440 0.00000
|
|
17 9PZ 0.00000 -0.19734 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.21848 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.15809 0.00000 0.00000
|
|
20 10D-1 0.05604 0.00000 0.00000 0.14648 0.00000
|
|
21 10D+2 0.00000 0.03986 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00696
|
|
23 11D 0 0.00000 -0.04526 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.06783 0.00000 0.00000
|
|
25 11D-1 -3.52113 0.00000 0.00000 0.18242 0.00000
|
|
26 11D+2 0.00000 0.21321 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.24445
|
|
28 12D 0 0.00000 1.27579 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.36998 0.00000 0.00000
|
|
30 12D-1 -9.43989 0.00000 0.00000 0.86704 0.00000
|
|
31 12D+2 0.00000 0.38350 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.23263
|
|
33 13F 0 0.00000 -0.07868 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 -0.19277 0.00000 0.00000
|
|
35 13F-1 -0.16605 0.00000 0.00000 -0.11461 0.00000
|
|
36 13F+2 0.00000 0.14241 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.20432
|
|
38 13F+3 0.00000 0.00000 0.01477 0.00000 0.00000
|
|
39 13F-3 0.01821 0.00000 0.00000 -0.01085 0.00000
|
|
40 14F 0 0.00000 -0.07431 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.15451 0.00000 0.00000
|
|
42 14F-1 4.73149 0.00000 0.00000 0.54066 0.00000
|
|
43 14F+2 0.00000 0.08963 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.46939
|
|
45 14F+3 0.00000 0.00000 -0.36919 0.00000 0.00000
|
|
46 14F-3 1.14177 0.00000 0.00000 -0.19651 0.00000
|
|
47 15G 0 0.00000 0.39706 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.27360 0.00000 0.00000
|
|
49 15G-1 -0.01078 0.00000 0.00000 0.23665 0.00000
|
|
50 15G+2 0.00000 -0.30249 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.58516
|
|
52 15G+3 0.00000 0.00000 -0.57479 0.00000 0.00000
|
|
53 15G-3 0.16674 0.00000 0.00000 -0.59706 0.00000
|
|
54 15G+4 0.00000 -0.20860 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 -0.05559
|
|
56 2 C 1S 0.00000 0.00774 0.00000 0.00000 0.00000
|
|
57 2S 0.00000 -0.06579 0.00000 0.00000 0.00000
|
|
58 3S 0.00000 -0.35052 0.00000 0.00000 0.00000
|
|
59 4S 0.00000 -1.17987 0.00000 0.00000 0.00000
|
|
60 5S 0.00000 0.44146 0.00000 0.00000 0.00000
|
|
61 6PX 0.00000 0.00000 0.33929 0.00000 0.00000
|
|
62 6PY 0.06484 0.00000 0.00000 0.10746 0.00000
|
|
63 6PZ 0.00000 0.11925 0.00000 0.00000 0.00000
|
|
64 7PX 0.00000 0.00000 -0.25636 0.00000 0.00000
|
|
65 7PY 1.01543 0.00000 0.00000 -0.51417 0.00000
|
|
66 7PZ 0.00000 -0.66228 0.00000 0.00000 0.00000
|
|
67 8PX 0.00000 0.00000 0.82206 0.00000 0.00000
|
|
68 8PY 0.47987 0.00000 0.00000 0.72259 0.00000
|
|
69 8PZ 0.00000 0.65094 0.00000 0.00000 0.00000
|
|
70 9PX 0.00000 0.00000 -0.03503 0.00000 0.00000
|
|
71 9PY 0.27177 0.00000 0.00000 -0.10440 0.00000
|
|
72 9PZ 0.00000 0.19734 0.00000 0.00000 0.00000
|
|
73 10D 0 0.00000 0.21848 0.00000 0.00000 0.00000
|
|
74 10D+1 0.00000 0.00000 -0.15809 0.00000 0.00000
|
|
75 10D-1 0.05604 0.00000 0.00000 -0.14648 0.00000
|
|
76 10D+2 0.00000 0.03986 0.00000 0.00000 0.00000
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00000 0.00696
|
|
78 11D 0 0.00000 -0.04526 0.00000 0.00000 0.00000
|
|
79 11D+1 0.00000 0.00000 -0.06783 0.00000 0.00000
|
|
80 11D-1 -3.52113 0.00000 0.00000 -0.18242 0.00000
|
|
81 11D+2 0.00000 0.21321 0.00000 0.00000 0.00000
|
|
82 11D-2 0.00000 0.00000 0.00000 0.00000 0.24445
|
|
83 12D 0 0.00000 1.27579 0.00000 0.00000 0.00000
|
|
84 12D+1 0.00000 0.00000 -0.36998 0.00000 0.00000
|
|
85 12D-1 -9.43989 0.00000 0.00000 -0.86704 0.00000
|
|
86 12D+2 0.00000 0.38350 0.00000 0.00000 0.00000
|
|
87 12D-2 0.00000 0.00000 0.00000 0.00000 0.23263
|
|
88 13F 0 0.00000 0.07868 0.00000 0.00000 0.00000
|
|
89 13F+1 0.00000 0.00000 -0.19277 0.00000 0.00000
|
|
90 13F-1 0.16605 0.00000 0.00000 -0.11461 0.00000
|
|
91 13F+2 0.00000 -0.14241 0.00000 0.00000 0.00000
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.20432
|
|
93 13F+3 0.00000 0.00000 0.01477 0.00000 0.00000
|
|
94 13F-3 -0.01821 0.00000 0.00000 -0.01085 0.00000
|
|
95 14F 0 0.00000 0.07431 0.00000 0.00000 0.00000
|
|
96 14F+1 0.00000 0.00000 0.15451 0.00000 0.00000
|
|
97 14F-1 -4.73149 0.00000 0.00000 0.54066 0.00000
|
|
98 14F+2 0.00000 -0.08963 0.00000 0.00000 0.00000
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 -0.46939
|
|
100 14F+3 0.00000 0.00000 -0.36919 0.00000 0.00000
|
|
101 14F-3 -1.14177 0.00000 0.00000 -0.19651 0.00000
|
|
102 15G 0 0.00000 0.39706 0.00000 0.00000 0.00000
|
|
103 15G+1 0.00000 0.00000 -0.27360 0.00000 0.00000
|
|
104 15G-1 -0.01078 0.00000 0.00000 -0.23665 0.00000
|
|
105 15G+2 0.00000 -0.30249 0.00000 0.00000 0.00000
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.58516
|
|
107 15G+3 0.00000 0.00000 0.57479 0.00000 0.00000
|
|
108 15G-3 0.16674 0.00000 0.00000 0.59706 0.00000
|
|
109 15G+4 0.00000 -0.20860 0.00000 0.00000 0.00000
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 -0.05559
|
|
111 3 H 1S 0.00848 -0.00508 0.00000 0.05275 0.00000
|
|
112 2S 0.33880 0.30233 0.00000 -0.73452 0.00000
|
|
113 3S 9.97240 0.20705 0.00000 0.06090 0.00000
|
|
114 4S 0.11489 -0.06858 0.00000 0.11283 0.00000
|
|
115 5PX 0.00000 0.00000 0.05234 0.00000 0.02452
|
|
116 5PY 0.03978 0.00988 0.00000 -0.01106 0.00000
|
|
117 5PZ 0.15561 0.03232 0.00000 0.01525 0.00000
|
|
118 6PX 0.00000 0.00000 -0.36394 0.00000 -0.25843
|
|
119 6PY -0.07444 -0.09368 0.00000 0.22773 0.00000
|
|
120 6PZ -2.09542 -0.13176 0.00000 -0.10166 0.00000
|
|
121 7PX 0.00000 0.00000 -0.26781 0.00000 -0.20597
|
|
122 7PY -2.93659 0.29685 0.00000 -0.13190 0.00000
|
|
123 7PZ -1.26442 -0.34129 0.00000 -0.48397 0.00000
|
|
124 8D 0 0.01741 -0.02357 0.00000 0.03314 0.00000
|
|
125 8D+1 0.00000 0.00000 0.00867 0.00000 0.04946
|
|
126 8D-1 0.00567 0.00218 0.00000 -0.03038 0.00000
|
|
127 8D+2 -0.00169 -0.00256 0.00000 -0.00139 0.00000
|
|
128 8D-2 0.00000 0.00000 0.02620 0.00000 0.00072
|
|
129 9D 0 0.41041 0.07883 0.00000 0.06506 0.00000
|
|
130 9D+1 0.00000 0.00000 0.07050 0.00000 -0.06660
|
|
131 9D-1 1.10675 0.05430 0.00000 0.24222 0.00000
|
|
132 9D+2 -0.13375 0.10845 0.00000 0.03056 0.00000
|
|
133 9D-2 0.00000 0.00000 0.23909 0.00000 0.23848
|
|
134 10F 0 -0.02368 0.07569 0.00000 -0.01799 0.00000
|
|
135 10F+1 0.00000 0.00000 0.04974 0.00000 -0.09770
|
|
136 10F-1 -0.08442 -0.00301 0.00000 -0.06665 0.00000
|
|
137 10F+2 0.07066 -0.10414 0.00000 0.03410 0.00000
|
|
138 10F-2 0.00000 0.00000 -0.12914 0.00000 -0.11061
|
|
139 10F+3 0.00000 0.00000 0.08361 0.00000 0.02347
|
|
140 10F-3 -0.02236 0.04340 0.00000 0.07673 0.00000
|
|
141 4 H 1S -0.00848 -0.00508 0.00000 -0.05275 0.00000
|
|
142 2S -0.33880 0.30233 0.00000 0.73452 0.00000
|
|
143 3S -9.97240 0.20705 0.00000 -0.06090 0.00000
|
|
144 4S -0.11489 -0.06858 0.00000 -0.11283 0.00000
|
|
145 5PX 0.00000 0.00000 0.05234 0.00000 -0.02452
|
|
146 5PY 0.03978 -0.00988 0.00000 -0.01106 0.00000
|
|
147 5PZ -0.15561 0.03232 0.00000 -0.01525 0.00000
|
|
148 6PX 0.00000 0.00000 -0.36394 0.00000 0.25843
|
|
149 6PY -0.07444 0.09368 0.00000 0.22773 0.00000
|
|
150 6PZ 2.09542 -0.13176 0.00000 0.10166 0.00000
|
|
151 7PX 0.00000 0.00000 -0.26781 0.00000 0.20597
|
|
152 7PY -2.93659 -0.29685 0.00000 -0.13190 0.00000
|
|
153 7PZ 1.26442 -0.34129 0.00000 0.48397 0.00000
|
|
154 8D 0 -0.01741 -0.02357 0.00000 -0.03314 0.00000
|
|
155 8D+1 0.00000 0.00000 0.00867 0.00000 -0.04946
|
|
156 8D-1 0.00567 -0.00218 0.00000 -0.03038 0.00000
|
|
157 8D+2 0.00169 -0.00256 0.00000 0.00139 0.00000
|
|
158 8D-2 0.00000 0.00000 -0.02620 0.00000 0.00072
|
|
159 9D 0 -0.41041 0.07883 0.00000 -0.06506 0.00000
|
|
160 9D+1 0.00000 0.00000 0.07050 0.00000 0.06660
|
|
161 9D-1 1.10675 -0.05430 0.00000 0.24222 0.00000
|
|
162 9D+2 0.13375 0.10845 0.00000 -0.03056 0.00000
|
|
163 9D-2 0.00000 0.00000 -0.23909 0.00000 0.23848
|
|
164 10F 0 0.02368 0.07569 0.00000 0.01799 0.00000
|
|
165 10F+1 0.00000 0.00000 0.04974 0.00000 0.09770
|
|
166 10F-1 -0.08442 0.00301 0.00000 -0.06665 0.00000
|
|
167 10F+2 -0.07066 -0.10414 0.00000 -0.03410 0.00000
|
|
168 10F-2 0.00000 0.00000 0.12914 0.00000 -0.11061
|
|
169 10F+3 0.00000 0.00000 0.08361 0.00000 -0.02347
|
|
170 10F-3 -0.02236 -0.04340 0.00000 0.07673 0.00000
|
|
171 5 H 1S -0.00848 -0.00508 0.00000 0.05275 0.00000
|
|
172 2S -0.33880 0.30233 0.00000 -0.73452 0.00000
|
|
173 3S -9.97240 0.20705 0.00000 0.06090 0.00000
|
|
174 4S -0.11489 -0.06858 0.00000 0.11283 0.00000
|
|
175 5PX 0.00000 0.00000 0.05234 0.00000 0.02452
|
|
176 5PY -0.03978 0.00988 0.00000 -0.01106 0.00000
|
|
177 5PZ 0.15561 -0.03232 0.00000 -0.01525 0.00000
|
|
178 6PX 0.00000 0.00000 -0.36394 0.00000 -0.25843
|
|
179 6PY 0.07444 -0.09368 0.00000 0.22773 0.00000
|
|
180 6PZ -2.09542 0.13176 0.00000 0.10166 0.00000
|
|
181 7PX 0.00000 0.00000 -0.26781 0.00000 -0.20597
|
|
182 7PY 2.93659 0.29685 0.00000 -0.13190 0.00000
|
|
183 7PZ -1.26442 0.34129 0.00000 0.48397 0.00000
|
|
184 8D 0 -0.01741 -0.02357 0.00000 0.03314 0.00000
|
|
185 8D+1 0.00000 0.00000 -0.00867 0.00000 -0.04946
|
|
186 8D-1 0.00567 -0.00218 0.00000 0.03038 0.00000
|
|
187 8D+2 0.00169 -0.00256 0.00000 -0.00139 0.00000
|
|
188 8D-2 0.00000 0.00000 0.02620 0.00000 0.00072
|
|
189 9D 0 -0.41041 0.07883 0.00000 0.06506 0.00000
|
|
190 9D+1 0.00000 0.00000 -0.07050 0.00000 0.06660
|
|
191 9D-1 1.10675 -0.05430 0.00000 -0.24222 0.00000
|
|
192 9D+2 0.13375 0.10845 0.00000 0.03056 0.00000
|
|
193 9D-2 0.00000 0.00000 0.23909 0.00000 0.23848
|
|
194 10F 0 -0.02368 -0.07569 0.00000 0.01799 0.00000
|
|
195 10F+1 0.00000 0.00000 0.04974 0.00000 -0.09770
|
|
196 10F-1 0.08442 -0.00301 0.00000 -0.06665 0.00000
|
|
197 10F+2 0.07066 0.10414 0.00000 -0.03410 0.00000
|
|
198 10F-2 0.00000 0.00000 0.12914 0.00000 0.11061
|
|
199 10F+3 0.00000 0.00000 0.08361 0.00000 0.02347
|
|
200 10F-3 0.02236 0.04340 0.00000 0.07673 0.00000
|
|
201 6 H 1S 0.00848 -0.00508 0.00000 -0.05275 0.00000
|
|
202 2S 0.33880 0.30233 0.00000 0.73452 0.00000
|
|
203 3S 9.97240 0.20705 0.00000 -0.06090 0.00000
|
|
204 4S 0.11489 -0.06858 0.00000 -0.11283 0.00000
|
|
205 5PX 0.00000 0.00000 0.05234 0.00000 -0.02452
|
|
206 5PY -0.03978 -0.00988 0.00000 -0.01106 0.00000
|
|
207 5PZ -0.15561 -0.03232 0.00000 0.01525 0.00000
|
|
208 6PX 0.00000 0.00000 -0.36394 0.00000 0.25843
|
|
209 6PY 0.07444 0.09368 0.00000 0.22773 0.00000
|
|
210 6PZ 2.09542 0.13176 0.00000 -0.10166 0.00000
|
|
211 7PX 0.00000 0.00000 -0.26781 0.00000 0.20597
|
|
212 7PY 2.93659 -0.29685 0.00000 -0.13190 0.00000
|
|
213 7PZ 1.26442 0.34129 0.00000 -0.48397 0.00000
|
|
214 8D 0 0.01741 -0.02357 0.00000 -0.03314 0.00000
|
|
215 8D+1 0.00000 0.00000 -0.00867 0.00000 0.04946
|
|
216 8D-1 0.00567 0.00218 0.00000 0.03038 0.00000
|
|
217 8D+2 -0.00169 -0.00256 0.00000 0.00139 0.00000
|
|
218 8D-2 0.00000 0.00000 -0.02620 0.00000 0.00072
|
|
219 9D 0 0.41041 0.07883 0.00000 -0.06506 0.00000
|
|
220 9D+1 0.00000 0.00000 -0.07050 0.00000 -0.06660
|
|
221 9D-1 1.10675 0.05430 0.00000 -0.24222 0.00000
|
|
222 9D+2 -0.13375 0.10845 0.00000 -0.03056 0.00000
|
|
223 9D-2 0.00000 0.00000 -0.23909 0.00000 0.23848
|
|
224 10F 0 0.02368 -0.07569 0.00000 -0.01799 0.00000
|
|
225 10F+1 0.00000 0.00000 0.04974 0.00000 0.09770
|
|
226 10F-1 0.08442 0.00301 0.00000 -0.06665 0.00000
|
|
227 10F+2 -0.07066 0.10414 0.00000 0.03410 0.00000
|
|
228 10F-2 0.00000 0.00000 -0.12914 0.00000 0.11061
|
|
229 10F+3 0.00000 0.00000 0.08361 0.00000 -0.02347
|
|
230 10F-3 0.02236 -0.04340 0.00000 0.07673 0.00000
|
|
121 122 123 124 125
|
|
(B2G)--V (AG)--V (B3U)--V (B1G)--V (B2U)--V
|
|
Eigenvalues -- 5.34461 5.36676 5.44932 5.45902 5.70865
|
|
1 1 C 1S 0.00000 0.00340 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.09185 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -1.40061 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 3.68092 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 1.09998 0.00000 0.00000 0.00000
|
|
6 6PX 0.51644 0.00000 0.44597 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.09603
|
|
8 6PZ 0.00000 0.07231 0.00000 0.00000 0.00000
|
|
9 7PX -0.47287 0.00000 -0.46764 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.29557
|
|
11 7PZ 0.00000 -0.22133 0.00000 0.00000 0.00000
|
|
12 8PX 3.03611 0.00000 1.14840 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 3.32085
|
|
14 8PZ 0.00000 1.69339 0.00000 0.00000 0.00000
|
|
15 9PX 0.24554 0.00000 -0.09903 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.33178
|
|
17 9PZ 0.00000 0.20664 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.01130 0.00000 0.00000 0.00000
|
|
19 10D+1 0.02343 0.00000 -0.33218 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.01916
|
|
21 10D+2 0.00000 -0.15043 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 -0.26807 0.00000
|
|
23 11D 0 0.00000 0.04211 0.00000 0.00000 0.00000
|
|
24 11D+1 -0.81734 0.00000 0.67300 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.15462
|
|
26 11D+2 0.00000 -0.26127 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 -0.44615 0.00000
|
|
28 12D 0 0.00000 -0.43824 0.00000 0.00000 0.00000
|
|
29 12D+1 -1.34321 0.00000 0.06918 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 1.35324
|
|
31 12D+2 0.00000 -0.98723 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 -0.53640 0.00000
|
|
33 13F 0 0.00000 0.08139 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00858 0.00000 0.25090 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.40624
|
|
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.04373
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42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.59186
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43 14F+2 0.00000 -0.68084 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 -0.58415 0.00000
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45 14F+3 -0.33320 0.00000 -0.58683 0.00000 0.00000
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51 15G-2 0.00000 0.00000 0.00000 -0.13680 0.00000
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52 15G+3 -0.21216 0.00000 -0.37345 0.00000 0.00000
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53 15G-3 0.00000 0.00000 0.00000 0.00000 -0.27513
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54 15G+4 0.00000 0.57571 0.00000 0.00000 0.00000
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55 15G-4 0.00000 0.00000 0.00000 0.69165 0.00000
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56 2 C 1S 0.00000 0.00340 0.00000 0.00000 0.00000
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57 2S 0.00000 -0.09185 0.00000 0.00000 0.00000
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58 3S 0.00000 -1.40061 0.00000 0.00000 0.00000
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59 4S 0.00000 3.68092 0.00000 0.00000 0.00000
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60 5S 0.00000 1.09998 0.00000 0.00000 0.00000
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61 6PX -0.51644 0.00000 0.44597 0.00000 0.00000
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62 6PY 0.00000 0.00000 0.00000 0.00000 0.09603
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63 6PZ 0.00000 -0.07231 0.00000 0.00000 0.00000
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68 8PY 0.00000 0.00000 0.00000 0.00000 3.32085
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81 11D+2 0.00000 -0.26127 0.00000 0.00000 0.00000
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82 11D-2 0.00000 0.00000 0.00000 -0.44615 0.00000
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83 12D 0 0.00000 -0.43824 0.00000 0.00000 0.00000
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84 12D+1 -1.34321 0.00000 -0.06918 0.00000 0.00000
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85 12D-1 0.00000 0.00000 0.00000 0.00000 -1.35324
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86 12D+2 0.00000 -0.98723 0.00000 0.00000 0.00000
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87 12D-2 0.00000 0.00000 0.00000 -0.53640 0.00000
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88 13F 0 0.00000 -0.08139 0.00000 0.00000 0.00000
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89 13F+1 -0.00858 0.00000 0.25090 0.00000 0.00000
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90 13F-1 0.00000 0.00000 0.00000 0.00000 0.40624
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91 13F+2 0.00000 -0.13468 0.00000 0.00000 0.00000
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92 13F-2 0.00000 0.00000 0.00000 -0.02658 0.00000
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93 13F+3 0.01428 0.00000 0.12742 0.00000 0.00000
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94 13F-3 0.00000 0.00000 0.00000 0.00000 0.04373
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95 14F 0 0.00000 0.31882 0.00000 0.00000 0.00000
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96 14F+1 -1.00019 0.00000 -0.00916 0.00000 0.00000
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97 14F-1 0.00000 0.00000 0.00000 0.00000 -0.59186
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98 14F+2 0.00000 0.68084 0.00000 0.00000 0.00000
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99 14F-2 0.00000 0.00000 0.00000 0.58415 0.00000
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100 14F+3 0.33320 0.00000 -0.58683 0.00000 0.00000
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101 14F-3 0.00000 0.00000 0.00000 0.00000 -0.47703
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102 15G 0 0.00000 -0.01016 0.00000 0.00000 0.00000
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103 15G+1 -0.73049 0.00000 0.33161 0.00000 0.00000
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104 15G-1 0.00000 0.00000 0.00000 0.00000 0.31552
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105 15G+2 0.00000 -0.39112 0.00000 0.00000 0.00000
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106 15G-2 0.00000 0.00000 0.00000 -0.13680 0.00000
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107 15G+3 -0.21216 0.00000 0.37345 0.00000 0.00000
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108 15G-3 0.00000 0.00000 0.00000 0.00000 0.27513
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109 15G+4 0.00000 0.57571 0.00000 0.00000 0.00000
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110 15G-4 0.00000 0.00000 0.00000 0.69165 0.00000
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111 3 H 1S 0.00000 0.07742 0.00000 0.00000 0.04459
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112 2S 0.00000 -0.96868 0.00000 0.00000 -0.67905
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113 3S 0.00000 -1.61808 0.00000 0.00000 -2.12115
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114 4S 0.00000 -0.18468 0.00000 0.00000 -0.10787
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115 5PX 0.01832 0.00000 0.02770 -0.07685 0.00000
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116 5PY 0.00000 0.02850 0.00000 0.00000 -0.04339
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117 5PZ 0.00000 0.00922 0.00000 0.00000 0.00294
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118 6PX -0.29322 0.00000 -0.41904 0.53550 0.00000
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119 6PY 0.00000 0.30559 0.00000 0.00000 0.08261
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120 6PZ 0.00000 0.06819 0.00000 0.00000 0.43166
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121 7PX -0.10987 0.00000 -0.35852 0.39445 0.00000
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122 7PY 0.00000 0.21287 0.00000 0.00000 0.45093
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123 7PZ 0.00000 0.41905 0.00000 0.00000 0.26853
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124 8D 0 0.00000 0.02575 0.00000 0.00000 -0.06504
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125 8D+1 0.01943 0.00000 0.04884 0.02770 0.00000
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126 8D-1 0.00000 -0.04066 0.00000 0.00000 -0.07824
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127 8D+2 0.00000 0.01639 0.00000 0.00000 -0.01996
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128 8D-2 0.03083 0.00000 0.03983 0.01303 0.00000
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129 9D 0 0.00000 -0.03117 0.00000 0.00000 -0.04925
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130 9D+1 0.15055 0.00000 0.24395 -0.27609 0.00000
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131 9D-1 0.00000 0.11249 0.00000 0.00000 -0.05194
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132 9D+2 0.00000 0.03873 0.00000 0.00000 -0.11357
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133 9D-2 0.11264 0.00000 0.27735 -0.32721 0.00000
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134 10F 0 0.00000 -0.05239 0.00000 0.00000 0.13382
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135 10F+1 -0.09591 0.00000 -0.12339 -0.12436 0.00000
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136 10F-1 0.00000 -0.04995 0.00000 0.00000 0.19959
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137 10F+2 0.00000 0.05905 0.00000 0.00000 -0.08136
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138 10F-2 -0.03704 0.00000 -0.16676 0.07176 0.00000
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139 10F+3 0.18107 0.00000 0.15924 -0.00977 0.00000
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140 10F-3 0.00000 0.05559 0.00000 0.00000 0.12934
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141 4 H 1S 0.00000 0.07742 0.00000 0.00000 -0.04459
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142 2S 0.00000 -0.96868 0.00000 0.00000 0.67905
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143 3S 0.00000 -1.61808 0.00000 0.00000 2.12115
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144 4S 0.00000 -0.18468 0.00000 0.00000 0.10787
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145 5PX 0.01832 0.00000 0.02770 0.07685 0.00000
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146 5PY 0.00000 -0.02850 0.00000 0.00000 -0.04339
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147 5PZ 0.00000 0.00922 0.00000 0.00000 -0.00294
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148 6PX -0.29322 0.00000 -0.41904 -0.53550 0.00000
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149 6PY 0.00000 -0.30559 0.00000 0.00000 0.08261
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150 6PZ 0.00000 0.06819 0.00000 0.00000 -0.43166
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151 7PX -0.10987 0.00000 -0.35852 -0.39445 0.00000
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152 7PY 0.00000 -0.21287 0.00000 0.00000 0.45093
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153 7PZ 0.00000 0.41905 0.00000 0.00000 -0.26853
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154 8D 0 0.00000 0.02575 0.00000 0.00000 0.06504
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155 8D+1 0.01943 0.00000 0.04884 -0.02770 0.00000
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156 8D-1 0.00000 0.04066 0.00000 0.00000 -0.07824
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157 8D+2 0.00000 0.01639 0.00000 0.00000 0.01996
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158 8D-2 -0.03083 0.00000 -0.03983 0.01303 0.00000
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159 9D 0 0.00000 -0.03117 0.00000 0.00000 0.04925
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160 9D+1 0.15055 0.00000 0.24395 0.27609 0.00000
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161 9D-1 0.00000 -0.11249 0.00000 0.00000 -0.05194
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162 9D+2 0.00000 0.03873 0.00000 0.00000 0.11357
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163 9D-2 -0.11264 0.00000 -0.27735 -0.32721 0.00000
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164 10F 0 0.00000 -0.05239 0.00000 0.00000 -0.13382
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165 10F+1 -0.09591 0.00000 -0.12339 0.12436 0.00000
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166 10F-1 0.00000 0.04995 0.00000 0.00000 0.19959
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167 10F+2 0.00000 0.05905 0.00000 0.00000 0.08136
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168 10F-2 0.03704 0.00000 0.16676 0.07176 0.00000
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169 10F+3 0.18107 0.00000 0.15924 0.00977 0.00000
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170 10F-3 0.00000 -0.05559 0.00000 0.00000 0.12934
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171 5 H 1S 0.00000 0.07742 0.00000 0.00000 0.04459
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172 2S 0.00000 -0.96868 0.00000 0.00000 -0.67905
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173 3S 0.00000 -1.61808 0.00000 0.00000 -2.12115
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174 4S 0.00000 -0.18468 0.00000 0.00000 -0.10787
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175 5PX -0.01832 0.00000 0.02770 -0.07685 0.00000
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176 5PY 0.00000 0.02850 0.00000 0.00000 -0.04339
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177 5PZ 0.00000 -0.00922 0.00000 0.00000 -0.00294
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178 6PX 0.29322 0.00000 -0.41904 0.53550 0.00000
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179 6PY 0.00000 0.30559 0.00000 0.00000 0.08261
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|
180 6PZ 0.00000 -0.06819 0.00000 0.00000 -0.43166
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181 7PX 0.10987 0.00000 -0.35852 0.39445 0.00000
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182 7PY 0.00000 0.21287 0.00000 0.00000 0.45093
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183 7PZ 0.00000 -0.41905 0.00000 0.00000 -0.26853
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184 8D 0 0.00000 0.02575 0.00000 0.00000 -0.06504
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185 8D+1 0.01943 0.00000 -0.04884 -0.02770 0.00000
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186 8D-1 0.00000 0.04066 0.00000 0.00000 0.07824
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187 8D+2 0.00000 0.01639 0.00000 0.00000 -0.01996
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188 8D-2 -0.03083 0.00000 0.03983 0.01303 0.00000
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189 9D 0 0.00000 -0.03117 0.00000 0.00000 -0.04925
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190 9D+1 0.15055 0.00000 -0.24395 0.27609 0.00000
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191 9D-1 0.00000 -0.11249 0.00000 0.00000 0.05194
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192 9D+2 0.00000 0.03873 0.00000 0.00000 -0.11357
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193 9D-2 -0.11264 0.00000 0.27735 -0.32721 0.00000
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194 10F 0 0.00000 0.05239 0.00000 0.00000 -0.13382
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195 10F+1 0.09591 0.00000 -0.12339 -0.12436 0.00000
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196 10F-1 0.00000 -0.04995 0.00000 0.00000 0.19959
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197 10F+2 0.00000 -0.05905 0.00000 0.00000 0.08136
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198 10F-2 -0.03704 0.00000 0.16676 -0.07176 0.00000
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199 10F+3 -0.18107 0.00000 0.15924 -0.00977 0.00000
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200 10F-3 0.00000 0.05559 0.00000 0.00000 0.12934
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201 6 H 1S 0.00000 0.07742 0.00000 0.00000 -0.04459
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202 2S 0.00000 -0.96868 0.00000 0.00000 0.67905
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203 3S 0.00000 -1.61808 0.00000 0.00000 2.12115
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204 4S 0.00000 -0.18468 0.00000 0.00000 0.10787
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205 5PX -0.01832 0.00000 0.02770 0.07685 0.00000
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206 5PY 0.00000 -0.02850 0.00000 0.00000 -0.04339
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207 5PZ 0.00000 -0.00922 0.00000 0.00000 0.00294
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208 6PX 0.29322 0.00000 -0.41904 -0.53550 0.00000
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209 6PY 0.00000 -0.30559 0.00000 0.00000 0.08261
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210 6PZ 0.00000 -0.06819 0.00000 0.00000 0.43166
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211 7PX 0.10987 0.00000 -0.35852 -0.39445 0.00000
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212 7PY 0.00000 -0.21287 0.00000 0.00000 0.45093
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213 7PZ 0.00000 -0.41905 0.00000 0.00000 0.26853
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214 8D 0 0.00000 0.02575 0.00000 0.00000 0.06504
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215 8D+1 0.01943 0.00000 -0.04884 0.02770 0.00000
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216 8D-1 0.00000 -0.04066 0.00000 0.00000 0.07824
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217 8D+2 0.00000 0.01639 0.00000 0.00000 0.01996
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218 8D-2 0.03083 0.00000 -0.03983 0.01303 0.00000
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219 9D 0 0.00000 -0.03117 0.00000 0.00000 0.04925
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220 9D+1 0.15055 0.00000 -0.24395 -0.27609 0.00000
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221 9D-1 0.00000 0.11249 0.00000 0.00000 0.05194
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222 9D+2 0.00000 0.03873 0.00000 0.00000 0.11357
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223 9D-2 0.11264 0.00000 -0.27735 -0.32721 0.00000
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224 10F 0 0.00000 0.05239 0.00000 0.00000 0.13382
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225 10F+1 0.09591 0.00000 -0.12339 0.12436 0.00000
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226 10F-1 0.00000 0.04995 0.00000 0.00000 0.19959
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227 10F+2 0.00000 -0.05905 0.00000 0.00000 -0.08136
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228 10F-2 0.03704 0.00000 -0.16676 -0.07176 0.00000
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229 10F+3 -0.18107 0.00000 0.15924 0.00977 0.00000
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230 10F-3 0.00000 -0.05559 0.00000 0.00000 0.12934
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|
126 127 128 129 130
|
|
(B1U)--V (AU)--V (B1G)--V (B3G)--V (B2G)--V
|
|
Eigenvalues -- 5.75906 5.77729 5.84387 5.85398 5.86429
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|
1 1 C 1S 0.00195 0.00000 0.00000 0.00000 0.00000
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2 2S -0.06119 0.00000 0.00000 0.00000 0.00000
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3 3S -1.63050 0.00000 0.00000 0.00000 0.00000
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4 4S 5.61670 0.00000 0.00000 0.00000 0.00000
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5 5S 4.93170 0.00000 0.00000 0.00000 0.00000
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6 6PX 0.00000 0.00000 0.00000 0.00000 0.38236
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7 6PY 0.00000 0.00000 0.00000 0.35003 0.00000
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|
8 6PZ -0.00538 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.44840
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|
10 7PY 0.00000 0.00000 0.00000 -1.00368 0.00000
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|
11 7PZ -0.60231 0.00000 0.00000 0.00000 0.00000
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12 8PX 0.00000 0.00000 0.00000 0.00000 -0.44764
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13 8PY 0.00000 0.00000 0.00000 4.31065 0.00000
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14 8PZ 2.70458 0.00000 0.00000 0.00000 0.00000
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15 9PX 0.00000 0.00000 0.00000 0.00000 -0.40878
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16 9PY 0.00000 0.00000 0.00000 -1.55826 0.00000
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|
17 9PZ -0.65793 0.00000 0.00000 0.00000 0.00000
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18 10D 0 -0.00511 0.00000 0.00000 0.00000 0.00000
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19 10D+1 0.00000 0.00000 0.00000 0.00000 0.11836
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20 10D-1 0.00000 0.00000 0.00000 0.07257 0.00000
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|
21 10D+2 -0.24471 0.00000 0.00000 0.00000 0.00000
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|
22 10D-2 0.00000 0.34481 -0.26601 0.00000 0.00000
|
|
23 11D 0 0.23104 0.00000 0.00000 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.00000 0.89166
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|
25 11D-1 0.00000 0.00000 0.00000 -0.65368 0.00000
|
|
26 11D+2 -0.33378 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 -0.16581 0.75261 0.00000 0.00000
|
|
28 12D 0 -0.26534 0.00000 0.00000 0.00000 0.00000
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|
29 12D+1 0.00000 0.00000 0.00000 0.00000 1.04945
|
|
30 12D-1 0.00000 0.00000 0.00000 -0.23125 0.00000
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|
31 12D+2 -1.99698 0.00000 0.00000 0.00000 0.00000
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|
32 12D-2 0.00000 0.77243 0.28346 0.00000 0.00000
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|
33 13F 0 0.02820 0.00000 0.00000 0.00000 0.00000
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|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.26983
|
|
35 13F-1 0.00000 0.00000 0.00000 0.07991 0.00000
|
|
36 13F+2 0.02395 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.25322 -0.44821 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.11671
|
|
39 13F-3 0.00000 0.00000 0.00000 -0.28143 0.00000
|
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40 14F 0 -1.01939 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.86218
|
|
42 14F-1 0.00000 0.00000 0.00000 1.74791 0.00000
|
|
43 14F+2 -1.43642 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 -0.40002 0.64934 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 -0.55687
|
|
46 14F-3 0.00000 0.00000 0.00000 0.26648 0.00000
|
|
47 15G 0 0.01577 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.40247
|
|
49 15G-1 0.00000 0.00000 0.00000 -0.09614 0.00000
|
|
50 15G+2 -0.10211 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.41693 0.01009 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 -0.55873
|
|
53 15G-3 0.00000 0.00000 0.00000 -0.52907 0.00000
|
|
54 15G+4 0.68159 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 -0.15237 -0.21487 0.00000 0.00000
|
|
56 2 C 1S -0.00195 0.00000 0.00000 0.00000 0.00000
|
|
57 2S 0.06119 0.00000 0.00000 0.00000 0.00000
|
|
58 3S 1.63050 0.00000 0.00000 0.00000 0.00000
|
|
59 4S -5.61670 0.00000 0.00000 0.00000 0.00000
|
|
60 5S -4.93170 0.00000 0.00000 0.00000 0.00000
|
|
61 6PX 0.00000 0.00000 0.00000 0.00000 -0.38236
|
|
62 6PY 0.00000 0.00000 0.00000 -0.35003 0.00000
|
|
63 6PZ -0.00538 0.00000 0.00000 0.00000 0.00000
|
|
64 7PX 0.00000 0.00000 0.00000 0.00000 0.44840
|
|
65 7PY 0.00000 0.00000 0.00000 1.00368 0.00000
|
|
66 7PZ -0.60231 0.00000 0.00000 0.00000 0.00000
|
|
67 8PX 0.00000 0.00000 0.00000 0.00000 0.44764
|
|
68 8PY 0.00000 0.00000 0.00000 -4.31065 0.00000
|
|
69 8PZ 2.70458 0.00000 0.00000 0.00000 0.00000
|
|
70 9PX 0.00000 0.00000 0.00000 0.00000 0.40878
|
|
71 9PY 0.00000 0.00000 0.00000 1.55826 0.00000
|
|
72 9PZ -0.65793 0.00000 0.00000 0.00000 0.00000
|
|
73 10D 0 0.00511 0.00000 0.00000 0.00000 0.00000
|
|
74 10D+1 0.00000 0.00000 0.00000 0.00000 0.11836
|
|
75 10D-1 0.00000 0.00000 0.00000 0.07257 0.00000
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76 10D+2 0.24471 0.00000 0.00000 0.00000 0.00000
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78 11D 0 -0.23104 0.00000 0.00000 0.00000 0.00000
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79 11D+1 0.00000 0.00000 0.00000 0.00000 0.89166
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80 11D-1 0.00000 0.00000 0.00000 -0.65368 0.00000
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81 11D+2 0.33378 0.00000 0.00000 0.00000 0.00000
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82 11D-2 0.00000 0.16581 0.75261 0.00000 0.00000
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83 12D 0 0.26534 0.00000 0.00000 0.00000 0.00000
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84 12D+1 0.00000 0.00000 0.00000 0.00000 1.04945
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85 12D-1 0.00000 0.00000 0.00000 -0.23125 0.00000
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86 12D+2 1.99698 0.00000 0.00000 0.00000 0.00000
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87 12D-2 0.00000 -0.77243 0.28346 0.00000 0.00000
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88 13F 0 0.02820 0.00000 0.00000 0.00000 0.00000
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89 13F+1 0.00000 0.00000 0.00000 0.00000 -0.26983
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90 13F-1 0.00000 0.00000 0.00000 -0.07991 0.00000
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91 13F+2 0.02395 0.00000 0.00000 0.00000 0.00000
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92 13F-2 0.00000 0.25322 0.44821 0.00000 0.00000
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93 13F+3 0.00000 0.00000 0.00000 0.00000 -0.11671
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94 13F-3 0.00000 0.00000 0.00000 0.28143 0.00000
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95 14F 0 -1.01939 0.00000 0.00000 0.00000 0.00000
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96 14F+1 0.00000 0.00000 0.00000 0.00000 0.86218
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97 14F-1 0.00000 0.00000 0.00000 -1.74791 0.00000
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98 14F+2 -1.43642 0.00000 0.00000 0.00000 0.00000
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99 14F-2 0.00000 -0.40002 -0.64934 0.00000 0.00000
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100 14F+3 0.00000 0.00000 0.00000 0.00000 0.55687
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101 14F-3 0.00000 0.00000 0.00000 -0.26648 0.00000
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102 15G 0 -0.01577 0.00000 0.00000 0.00000 0.00000
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103 15G+1 0.00000 0.00000 0.00000 0.00000 0.40247
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104 15G-1 0.00000 0.00000 0.00000 -0.09614 0.00000
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105 15G+2 0.10211 0.00000 0.00000 0.00000 0.00000
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106 15G-2 0.00000 -0.41693 0.01009 0.00000 0.00000
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107 15G+3 0.00000 0.00000 0.00000 0.00000 -0.55873
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|
108 15G-3 0.00000 0.00000 0.00000 -0.52907 0.00000
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109 15G+4 -0.68159 0.00000 0.00000 0.00000 0.00000
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110 15G-4 0.00000 0.15237 -0.21487 0.00000 0.00000
|
|
111 3 H 1S -0.00418 0.00000 0.00000 0.11810 0.00000
|
|
112 2S -1.59848 0.00000 0.00000 -0.82582 0.00000
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|
113 3S -3.22119 0.00000 0.00000 -0.66844 0.00000
|
|
114 4S -0.09070 0.00000 0.00000 0.70314 0.00000
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|
115 5PX 0.00000 0.06680 -0.03561 0.00000 0.05330
|
|
116 5PY -0.04474 0.00000 0.00000 -0.01376 0.00000
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|
117 5PZ -0.08325 0.00000 0.00000 -0.01967 0.00000
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118 6PX 0.00000 -0.05938 -0.26745 0.00000 -0.40945
|
|
119 6PY 0.61288 0.00000 0.00000 0.32748 0.00000
|
|
120 6PZ 0.44899 0.00000 0.00000 -0.40452 0.00000
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|
121 7PX 0.00000 -0.23845 -0.38419 0.00000 -0.28256
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122 7PY 0.44838 0.00000 0.00000 0.30704 0.00000
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|
123 7PZ 0.46331 0.00000 0.00000 -0.00278 0.00000
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124 8D 0 0.03145 0.00000 0.00000 -0.00137 0.00000
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|
125 8D+1 0.00000 0.00431 0.00609 0.00000 0.04202
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126 8D-1 -0.02663 0.00000 0.00000 -0.08540 0.00000
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|
127 8D+2 0.00154 0.00000 0.00000 -0.01643 0.00000
|
|
128 8D-2 0.00000 -0.08414 0.09936 0.00000 -0.01160
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|
129 9D 0 0.00094 0.00000 0.00000 0.20614 0.00000
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|
130 9D+1 0.00000 0.05229 0.14841 0.00000 0.21843
|
|
131 9D-1 0.01229 0.00000 0.00000 0.34288 0.00000
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|
132 9D+2 -0.01132 0.00000 0.00000 -0.01173 0.00000
|
|
133 9D-2 0.00000 0.07424 0.24192 0.00000 0.21339
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|
134 10F 0 -0.09789 0.00000 0.00000 0.00411 0.00000
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|
135 10F+1 0.00000 0.05654 0.01513 0.00000 -0.13532
|
|
136 10F-1 0.01863 0.00000 0.00000 -0.05632 0.00000
|
|
137 10F+2 0.10580 0.00000 0.00000 -0.04556 0.00000
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|
138 10F-2 0.00000 -0.05754 -0.01251 0.00000 -0.19703
|
|
139 10F+3 0.00000 -0.23784 0.33433 0.00000 0.05276
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|
140 10F-3 0.03997 0.00000 0.00000 0.22663 0.00000
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|
141 4 H 1S -0.00418 0.00000 0.00000 -0.11810 0.00000
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|
142 2S -1.59848 0.00000 0.00000 0.82582 0.00000
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143 3S -3.22119 0.00000 0.00000 0.66844 0.00000
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144 4S -0.09070 0.00000 0.00000 -0.70314 0.00000
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|
145 5PX 0.00000 -0.06680 0.03561 0.00000 0.05330
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146 5PY 0.04474 0.00000 0.00000 -0.01376 0.00000
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147 5PZ -0.08325 0.00000 0.00000 0.01967 0.00000
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148 6PX 0.00000 0.05938 0.26745 0.00000 -0.40945
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149 6PY -0.61288 0.00000 0.00000 0.32748 0.00000
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|
150 6PZ 0.44899 0.00000 0.00000 0.40452 0.00000
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151 7PX 0.00000 0.23845 0.38419 0.00000 -0.28256
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152 7PY -0.44838 0.00000 0.00000 0.30704 0.00000
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153 7PZ 0.46331 0.00000 0.00000 0.00278 0.00000
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154 8D 0 0.03145 0.00000 0.00000 0.00137 0.00000
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155 8D+1 0.00000 -0.00431 -0.00609 0.00000 0.04202
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156 8D-1 0.02663 0.00000 0.00000 -0.08540 0.00000
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157 8D+2 0.00154 0.00000 0.00000 0.01643 0.00000
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158 8D-2 0.00000 -0.08414 0.09936 0.00000 0.01160
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159 9D 0 0.00094 0.00000 0.00000 -0.20614 0.00000
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160 9D+1 0.00000 -0.05229 -0.14841 0.00000 0.21843
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|
161 9D-1 -0.01229 0.00000 0.00000 0.34288 0.00000
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|
162 9D+2 -0.01132 0.00000 0.00000 0.01173 0.00000
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|
163 9D-2 0.00000 0.07424 0.24192 0.00000 -0.21339
|
|
164 10F 0 -0.09789 0.00000 0.00000 -0.00411 0.00000
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|
165 10F+1 0.00000 -0.05654 -0.01513 0.00000 -0.13532
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|
166 10F-1 -0.01863 0.00000 0.00000 -0.05632 0.00000
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|
167 10F+2 0.10580 0.00000 0.00000 0.04556 0.00000
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|
168 10F-2 0.00000 -0.05754 -0.01251 0.00000 0.19703
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169 10F+3 0.00000 0.23784 -0.33433 0.00000 0.05276
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|
170 10F-3 -0.03997 0.00000 0.00000 0.22663 0.00000
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|
171 5 H 1S 0.00418 0.00000 0.00000 -0.11810 0.00000
|
|
172 2S 1.59848 0.00000 0.00000 0.82582 0.00000
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|
173 3S 3.22119 0.00000 0.00000 0.66844 0.00000
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|
174 4S 0.09070 0.00000 0.00000 -0.70314 0.00000
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|
175 5PX 0.00000 -0.06680 -0.03561 0.00000 -0.05330
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|
176 5PY 0.04474 0.00000 0.00000 0.01376 0.00000
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|
177 5PZ -0.08325 0.00000 0.00000 -0.01967 0.00000
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|
178 6PX 0.00000 0.05938 -0.26745 0.00000 0.40945
|
|
179 6PY -0.61288 0.00000 0.00000 -0.32748 0.00000
|
|
180 6PZ 0.44899 0.00000 0.00000 -0.40452 0.00000
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|
181 7PX 0.00000 0.23845 -0.38419 0.00000 0.28256
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|
182 7PY -0.44838 0.00000 0.00000 -0.30704 0.00000
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|
183 7PZ 0.46331 0.00000 0.00000 -0.00278 0.00000
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|
184 8D 0 -0.03145 0.00000 0.00000 0.00137 0.00000
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185 8D+1 0.00000 0.00431 -0.00609 0.00000 0.04202
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186 8D-1 -0.02663 0.00000 0.00000 -0.08540 0.00000
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187 8D+2 -0.00154 0.00000 0.00000 0.01643 0.00000
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188 8D-2 0.00000 0.08414 0.09936 0.00000 0.01160
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189 9D 0 -0.00094 0.00000 0.00000 -0.20614 0.00000
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|
190 9D+1 0.00000 0.05229 -0.14841 0.00000 0.21843
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|
191 9D-1 0.01229 0.00000 0.00000 0.34288 0.00000
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|
192 9D+2 0.01132 0.00000 0.00000 0.01173 0.00000
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|
193 9D-2 0.00000 -0.07424 0.24192 0.00000 -0.21339
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194 10F 0 -0.09789 0.00000 0.00000 0.00411 0.00000
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195 10F+1 0.00000 -0.05654 0.01513 0.00000 0.13532
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196 10F-1 -0.01863 0.00000 0.00000 0.05632 0.00000
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197 10F+2 0.10580 0.00000 0.00000 -0.04556 0.00000
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|
198 10F-2 0.00000 -0.05754 0.01251 0.00000 -0.19703
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199 10F+3 0.00000 0.23784 0.33433 0.00000 -0.05276
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|
200 10F-3 -0.03997 0.00000 0.00000 -0.22663 0.00000
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|
201 6 H 1S 0.00418 0.00000 0.00000 0.11810 0.00000
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|
202 2S 1.59848 0.00000 0.00000 -0.82582 0.00000
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203 3S 3.22119 0.00000 0.00000 -0.66844 0.00000
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204 4S 0.09070 0.00000 0.00000 0.70314 0.00000
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205 5PX 0.00000 0.06680 0.03561 0.00000 -0.05330
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206 5PY -0.04474 0.00000 0.00000 0.01376 0.00000
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|
207 5PZ -0.08325 0.00000 0.00000 0.01967 0.00000
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208 6PX 0.00000 -0.05938 0.26745 0.00000 0.40945
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209 6PY 0.61288 0.00000 0.00000 -0.32748 0.00000
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210 6PZ 0.44899 0.00000 0.00000 0.40452 0.00000
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211 7PX 0.00000 -0.23845 0.38419 0.00000 0.28256
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212 7PY 0.44838 0.00000 0.00000 -0.30704 0.00000
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213 7PZ 0.46331 0.00000 0.00000 0.00278 0.00000
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214 8D 0 -0.03145 0.00000 0.00000 -0.00137 0.00000
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215 8D+1 0.00000 -0.00431 0.00609 0.00000 0.04202
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216 8D-1 0.02663 0.00000 0.00000 -0.08540 0.00000
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217 8D+2 -0.00154 0.00000 0.00000 -0.01643 0.00000
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218 8D-2 0.00000 0.08414 0.09936 0.00000 -0.01160
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219 9D 0 -0.00094 0.00000 0.00000 0.20614 0.00000
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220 9D+1 0.00000 -0.05229 0.14841 0.00000 0.21843
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221 9D-1 -0.01229 0.00000 0.00000 0.34288 0.00000
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222 9D+2 0.01132 0.00000 0.00000 -0.01173 0.00000
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223 9D-2 0.00000 -0.07424 0.24192 0.00000 0.21339
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224 10F 0 -0.09789 0.00000 0.00000 -0.00411 0.00000
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225 10F+1 0.00000 0.05654 -0.01513 0.00000 0.13532
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226 10F-1 0.01863 0.00000 0.00000 0.05632 0.00000
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227 10F+2 0.10580 0.00000 0.00000 0.04556 0.00000
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228 10F-2 0.00000 -0.05754 0.01251 0.00000 0.19703
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|
229 10F+3 0.00000 -0.23784 -0.33433 0.00000 -0.05276
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230 10F-3 0.03997 0.00000 0.00000 -0.22663 0.00000
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|
131 132 133 134 135
|
|
(AG)--V (B3U)--V (AU)--V (B3U)--V (B1U)--V
|
|
Eigenvalues -- 5.87352 6.00911 6.01754 6.06777 6.09722
|
|
1 1 C 1S 0.00829 0.00000 0.00000 0.00000 0.01040
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|
2 2S 0.02011 0.00000 0.00000 0.00000 -0.05520
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|
3 3S 0.65082 0.00000 0.00000 0.00000 -0.51263
|
|
4 4S 0.63132 0.00000 0.00000 0.00000 -0.78188
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|
5 5S -0.64459 0.00000 0.00000 0.00000 -1.04413
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6 6PX 0.00000 -0.34191 0.00000 -0.51601 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.60138 0.00000 0.00000 0.00000 0.01179
|
|
9 7PX 0.00000 0.38220 0.00000 0.67630 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ -1.98360 0.00000 0.00000 0.00000 0.48301
|
|
12 8PX 0.00000 0.70695 0.00000 -0.07128 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 2.57776 0.00000 0.00000 0.00000 4.32889
|
|
15 9PX 0.00000 0.02885 0.00000 0.16961 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.39585 0.00000 0.00000 0.00000 0.51924
|
|
18 10D 0 -0.15038 0.00000 0.00000 0.00000 0.13669
|
|
19 10D+1 0.00000 0.33593 0.00000 -0.05696 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.05659 0.00000 0.00000 0.00000 0.14024
|
|
22 10D-2 0.00000 0.00000 0.18076 0.00000 0.00000
|
|
23 11D 0 0.81661 0.00000 0.00000 0.00000 -0.77955
|
|
24 11D+1 0.00000 -0.00608 0.00000 0.18686 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.74912 0.00000 0.00000 0.00000 -0.36281
|
|
27 11D-2 0.00000 0.00000 0.37647 0.00000 0.00000
|
|
28 12D 0 -1.30259 0.00000 0.00000 0.00000 -0.80586
|
|
29 12D+1 0.00000 0.40239 0.00000 0.04780 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 -0.09651 0.00000 0.00000 0.00000 -0.29669
|
|
32 12D-2 0.00000 0.00000 0.79388 0.00000 0.00000
|
|
33 13F 0 0.00294 0.00000 0.00000 0.00000 0.03074
|
|
34 13F+1 0.00000 0.26950 0.00000 -0.27918 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00714 0.00000 0.00000 0.00000 -0.13654
|
|
37 13F-2 0.00000 0.00000 -0.14057 0.00000 0.00000
|
|
38 13F+3 0.00000 0.02720 0.00000 0.56964 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.84900 0.00000 0.00000 0.00000 0.33503
|
|
41 14F+1 0.00000 -0.16140 0.00000 0.13251 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 -0.07875 0.00000 0.00000 0.00000 -0.93776
|
|
44 14F-2 0.00000 0.00000 1.56387 0.00000 0.00000
|
|
45 14F+3 0.00000 -0.56283 0.00000 -0.45985 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 -0.48294 0.00000 0.00000 0.00000 -0.60699
|
|
48 15G+1 0.00000 -0.04431 0.00000 -0.06282 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 -0.39896 0.00000 0.00000 0.00000 0.09003
|
|
51 15G-2 0.00000 0.00000 -0.10938 0.00000 0.00000
|
|
52 15G+3 0.00000 -0.44442 0.00000 -0.11228 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 -0.23784 0.00000 0.00000 0.00000 0.00679
|
|
55 15G-4 0.00000 0.00000 -0.77304 0.00000 0.00000
|
|
56 2 C 1S 0.00829 0.00000 0.00000 0.00000 -0.01040
|
|
57 2S 0.02011 0.00000 0.00000 0.00000 0.05520
|
|
58 3S 0.65082 0.00000 0.00000 0.00000 0.51263
|
|
59 4S 0.63132 0.00000 0.00000 0.00000 0.78188
|
|
60 5S -0.64459 0.00000 0.00000 0.00000 1.04413
|
|
61 6PX 0.00000 -0.34191 0.00000 -0.51601 0.00000
|
|
62 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 6PZ -0.60138 0.00000 0.00000 0.00000 0.01179
|
|
64 7PX 0.00000 0.38220 0.00000 0.67630 0.00000
|
|
65 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 7PZ 1.98360 0.00000 0.00000 0.00000 0.48301
|
|
67 8PX 0.00000 0.70695 0.00000 -0.07128 0.00000
|
|
68 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 8PZ -2.57776 0.00000 0.00000 0.00000 4.32889
|
|
70 9PX 0.00000 0.02885 0.00000 0.16961 0.00000
|
|
71 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 9PZ -0.39585 0.00000 0.00000 0.00000 0.51924
|
|
73 10D 0 -0.15038 0.00000 0.00000 0.00000 -0.13669
|
|
74 10D+1 0.00000 -0.33593 0.00000 0.05696 0.00000
|
|
75 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 10D+2 0.05659 0.00000 0.00000 0.00000 -0.14024
|
|
77 10D-2 0.00000 0.00000 -0.18076 0.00000 0.00000
|
|
78 11D 0 0.81661 0.00000 0.00000 0.00000 0.77955
|
|
79 11D+1 0.00000 0.00608 0.00000 -0.18686 0.00000
|
|
80 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 11D+2 0.74912 0.00000 0.00000 0.00000 0.36281
|
|
82 11D-2 0.00000 0.00000 -0.37647 0.00000 0.00000
|
|
83 12D 0 -1.30259 0.00000 0.00000 0.00000 0.80586
|
|
84 12D+1 0.00000 -0.40239 0.00000 -0.04780 0.00000
|
|
85 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 12D+2 -0.09651 0.00000 0.00000 0.00000 0.29669
|
|
87 12D-2 0.00000 0.00000 -0.79388 0.00000 0.00000
|
|
88 13F 0 -0.00294 0.00000 0.00000 0.00000 0.03074
|
|
89 13F+1 0.00000 0.26950 0.00000 -0.27918 0.00000
|
|
90 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 13F+2 -0.00714 0.00000 0.00000 0.00000 -0.13654
|
|
92 13F-2 0.00000 0.00000 -0.14057 0.00000 0.00000
|
|
93 13F+3 0.00000 0.02720 0.00000 0.56964 0.00000
|
|
94 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 14F 0 -0.84900 0.00000 0.00000 0.00000 0.33503
|
|
96 14F+1 0.00000 -0.16140 0.00000 0.13251 0.00000
|
|
97 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 14F+2 0.07875 0.00000 0.00000 0.00000 -0.93776
|
|
99 14F-2 0.00000 0.00000 1.56387 0.00000 0.00000
|
|
100 14F+3 0.00000 -0.56283 0.00000 -0.45985 0.00000
|
|
101 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 15G 0 -0.48294 0.00000 0.00000 0.00000 0.60699
|
|
103 15G+1 0.00000 0.04431 0.00000 0.06282 0.00000
|
|
104 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 15G+2 -0.39896 0.00000 0.00000 0.00000 -0.09003
|
|
106 15G-2 0.00000 0.00000 0.10938 0.00000 0.00000
|
|
107 15G+3 0.00000 0.44442 0.00000 0.11228 0.00000
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 15G+4 -0.23784 0.00000 0.00000 0.00000 -0.00679
|
|
110 15G-4 0.00000 0.00000 0.77304 0.00000 0.00000
|
|
111 3 H 1S 0.16950 0.00000 0.00000 0.00000 -0.02429
|
|
112 2S -0.10808 0.00000 0.00000 0.00000 -0.76986
|
|
113 3S 0.19902 0.00000 0.00000 0.00000 -1.31361
|
|
114 4S -0.01134 0.00000 0.00000 0.00000 -0.00330
|
|
115 5PX 0.00000 0.04990 0.03883 -0.05010 0.00000
|
|
116 5PY 0.07299 0.00000 0.00000 0.00000 -0.06570
|
|
117 5PZ 0.07578 0.00000 0.00000 0.00000 -0.02207
|
|
118 6PX 0.00000 -0.43765 -0.75070 -0.06517 0.00000
|
|
119 6PY -0.06716 0.00000 0.00000 0.00000 0.49328
|
|
120 6PZ -0.75291 0.00000 0.00000 0.00000 0.09433
|
|
121 7PX 0.00000 -0.31679 -0.67983 -0.22877 0.00000
|
|
122 7PY -0.01483 0.00000 0.00000 0.00000 0.33310
|
|
123 7PZ -0.21699 0.00000 0.00000 0.00000 0.18676
|
|
124 8D 0 0.00731 0.00000 0.00000 0.00000 -0.03308
|
|
125 8D+1 0.00000 -0.01578 -0.07199 0.06770 0.00000
|
|
126 8D-1 -0.02338 0.00000 0.00000 0.00000 -0.03780
|
|
127 8D+2 0.03780 0.00000 0.00000 0.00000 0.04509
|
|
128 8D-2 0.00000 -0.05702 0.01879 0.06560 0.00000
|
|
129 9D 0 0.44901 0.00000 0.00000 0.00000 0.09297
|
|
130 9D+1 0.00000 0.24950 0.31268 0.08834 0.00000
|
|
131 9D-1 0.49413 0.00000 0.00000 0.00000 0.00018
|
|
132 9D+2 0.03112 0.00000 0.00000 0.00000 0.05640
|
|
133 9D-2 0.00000 0.28482 0.53853 0.06880 0.00000
|
|
134 10F 0 0.11906 0.00000 0.00000 0.00000 -0.17683
|
|
135 10F+1 0.00000 -0.19501 0.09014 -0.05334 0.00000
|
|
136 10F-1 -0.27883 0.00000 0.00000 0.00000 0.14597
|
|
137 10F+2 -0.01918 0.00000 0.00000 0.00000 0.14449
|
|
138 10F-2 0.00000 0.15532 -0.00117 -0.07325 0.00000
|
|
139 10F+3 0.00000 0.02919 0.14863 0.06650 0.00000
|
|
140 10F-3 0.05055 0.00000 0.00000 0.00000 -0.24711
|
|
141 4 H 1S 0.16950 0.00000 0.00000 0.00000 -0.02429
|
|
142 2S -0.10808 0.00000 0.00000 0.00000 -0.76986
|
|
143 3S 0.19902 0.00000 0.00000 0.00000 -1.31361
|
|
144 4S -0.01134 0.00000 0.00000 0.00000 -0.00330
|
|
145 5PX 0.00000 0.04990 -0.03883 -0.05010 0.00000
|
|
146 5PY -0.07299 0.00000 0.00000 0.00000 0.06570
|
|
147 5PZ 0.07578 0.00000 0.00000 0.00000 -0.02207
|
|
148 6PX 0.00000 -0.43765 0.75070 -0.06517 0.00000
|
|
149 6PY 0.06716 0.00000 0.00000 0.00000 -0.49328
|
|
150 6PZ -0.75291 0.00000 0.00000 0.00000 0.09433
|
|
151 7PX 0.00000 -0.31679 0.67983 -0.22877 0.00000
|
|
152 7PY 0.01483 0.00000 0.00000 0.00000 -0.33310
|
|
153 7PZ -0.21699 0.00000 0.00000 0.00000 0.18676
|
|
154 8D 0 0.00731 0.00000 0.00000 0.00000 -0.03308
|
|
155 8D+1 0.00000 -0.01578 0.07199 0.06770 0.00000
|
|
156 8D-1 0.02338 0.00000 0.00000 0.00000 0.03780
|
|
157 8D+2 0.03780 0.00000 0.00000 0.00000 0.04509
|
|
158 8D-2 0.00000 0.05702 0.01879 -0.06560 0.00000
|
|
159 9D 0 0.44901 0.00000 0.00000 0.00000 0.09297
|
|
160 9D+1 0.00000 0.24950 -0.31268 0.08834 0.00000
|
|
161 9D-1 -0.49413 0.00000 0.00000 0.00000 -0.00018
|
|
162 9D+2 0.03112 0.00000 0.00000 0.00000 0.05640
|
|
163 9D-2 0.00000 -0.28482 0.53853 -0.06880 0.00000
|
|
164 10F 0 0.11906 0.00000 0.00000 0.00000 -0.17683
|
|
165 10F+1 0.00000 -0.19501 -0.09014 -0.05334 0.00000
|
|
166 10F-1 0.27883 0.00000 0.00000 0.00000 -0.14597
|
|
167 10F+2 -0.01918 0.00000 0.00000 0.00000 0.14449
|
|
168 10F-2 0.00000 -0.15532 -0.00117 0.07325 0.00000
|
|
169 10F+3 0.00000 0.02919 -0.14863 0.06650 0.00000
|
|
170 10F-3 -0.05055 0.00000 0.00000 0.00000 0.24711
|
|
171 5 H 1S 0.16950 0.00000 0.00000 0.00000 0.02429
|
|
172 2S -0.10808 0.00000 0.00000 0.00000 0.76986
|
|
173 3S 0.19902 0.00000 0.00000 0.00000 1.31361
|
|
174 4S -0.01134 0.00000 0.00000 0.00000 0.00330
|
|
175 5PX 0.00000 0.04990 -0.03883 -0.05010 0.00000
|
|
176 5PY 0.07299 0.00000 0.00000 0.00000 0.06570
|
|
177 5PZ -0.07578 0.00000 0.00000 0.00000 -0.02207
|
|
178 6PX 0.00000 -0.43765 0.75070 -0.06517 0.00000
|
|
179 6PY -0.06716 0.00000 0.00000 0.00000 -0.49328
|
|
180 6PZ 0.75291 0.00000 0.00000 0.00000 0.09433
|
|
181 7PX 0.00000 -0.31679 0.67983 -0.22877 0.00000
|
|
182 7PY -0.01483 0.00000 0.00000 0.00000 -0.33310
|
|
183 7PZ 0.21699 0.00000 0.00000 0.00000 0.18676
|
|
184 8D 0 0.00731 0.00000 0.00000 0.00000 0.03308
|
|
185 8D+1 0.00000 0.01578 -0.07199 -0.06770 0.00000
|
|
186 8D-1 0.02338 0.00000 0.00000 0.00000 -0.03780
|
|
187 8D+2 0.03780 0.00000 0.00000 0.00000 -0.04509
|
|
188 8D-2 0.00000 -0.05702 -0.01879 0.06560 0.00000
|
|
189 9D 0 0.44901 0.00000 0.00000 0.00000 -0.09297
|
|
190 9D+1 0.00000 -0.24950 0.31268 -0.08834 0.00000
|
|
191 9D-1 -0.49413 0.00000 0.00000 0.00000 0.00018
|
|
192 9D+2 0.03112 0.00000 0.00000 0.00000 -0.05640
|
|
193 9D-2 0.00000 0.28482 -0.53853 0.06880 0.00000
|
|
194 10F 0 -0.11906 0.00000 0.00000 0.00000 -0.17683
|
|
195 10F+1 0.00000 -0.19501 -0.09014 -0.05334 0.00000
|
|
196 10F-1 -0.27883 0.00000 0.00000 0.00000 -0.14597
|
|
197 10F+2 0.01918 0.00000 0.00000 0.00000 0.14449
|
|
198 10F-2 0.00000 -0.15532 -0.00117 0.07325 0.00000
|
|
199 10F+3 0.00000 0.02919 -0.14863 0.06650 0.00000
|
|
200 10F-3 0.05055 0.00000 0.00000 0.00000 0.24711
|
|
201 6 H 1S 0.16950 0.00000 0.00000 0.00000 0.02429
|
|
202 2S -0.10808 0.00000 0.00000 0.00000 0.76986
|
|
203 3S 0.19902 0.00000 0.00000 0.00000 1.31361
|
|
204 4S -0.01134 0.00000 0.00000 0.00000 0.00330
|
|
205 5PX 0.00000 0.04990 0.03883 -0.05010 0.00000
|
|
206 5PY -0.07299 0.00000 0.00000 0.00000 -0.06570
|
|
207 5PZ -0.07578 0.00000 0.00000 0.00000 -0.02207
|
|
208 6PX 0.00000 -0.43765 -0.75070 -0.06517 0.00000
|
|
209 6PY 0.06716 0.00000 0.00000 0.00000 0.49328
|
|
210 6PZ 0.75291 0.00000 0.00000 0.00000 0.09433
|
|
211 7PX 0.00000 -0.31679 -0.67983 -0.22877 0.00000
|
|
212 7PY 0.01483 0.00000 0.00000 0.00000 0.33310
|
|
213 7PZ 0.21699 0.00000 0.00000 0.00000 0.18676
|
|
214 8D 0 0.00731 0.00000 0.00000 0.00000 0.03308
|
|
215 8D+1 0.00000 0.01578 0.07199 -0.06770 0.00000
|
|
216 8D-1 -0.02338 0.00000 0.00000 0.00000 0.03780
|
|
217 8D+2 0.03780 0.00000 0.00000 0.00000 -0.04509
|
|
218 8D-2 0.00000 0.05702 -0.01879 -0.06560 0.00000
|
|
219 9D 0 0.44901 0.00000 0.00000 0.00000 -0.09297
|
|
220 9D+1 0.00000 -0.24950 -0.31268 -0.08834 0.00000
|
|
221 9D-1 0.49413 0.00000 0.00000 0.00000 -0.00018
|
|
222 9D+2 0.03112 0.00000 0.00000 0.00000 -0.05640
|
|
223 9D-2 0.00000 -0.28482 -0.53853 -0.06880 0.00000
|
|
224 10F 0 -0.11906 0.00000 0.00000 0.00000 -0.17683
|
|
225 10F+1 0.00000 -0.19501 0.09014 -0.05334 0.00000
|
|
226 10F-1 0.27883 0.00000 0.00000 0.00000 0.14597
|
|
227 10F+2 0.01918 0.00000 0.00000 0.00000 0.14449
|
|
228 10F-2 0.00000 0.15532 -0.00117 -0.07325 0.00000
|
|
229 10F+3 0.00000 0.02919 0.14863 0.06650 0.00000
|
|
230 10F-3 -0.05055 0.00000 0.00000 0.00000 -0.24711
|
|
136 137 138 139 140
|
|
(AG)--V (B2U)--V (B3G)--V (B2U)--V (B2G)--V
|
|
Eigenvalues -- 6.10348 6.12721 6.15306 6.22950 6.23649
|
|
1 1 C 1S -0.00974 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.11150 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 1.10765 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 2.29416 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.21767 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.32185
|
|
7 6PY 0.00000 0.26579 -0.06867 0.32771 0.00000
|
|
8 6PZ 0.06135 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.50334
|
|
10 7PY 0.00000 -0.26795 0.12979 -1.08092 0.00000
|
|
11 7PZ -0.90457 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.44398
|
|
13 8PY 0.00000 -0.67916 3.22987 2.86110 0.00000
|
|
14 8PZ 2.22088 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.24963
|
|
16 9PY 0.00000 -0.53166 0.93302 0.25441 0.00000
|
|
17 9PZ 0.64947 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.10924 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.16533
|
|
20 10D-1 0.00000 -0.01155 -0.01419 -0.16907 0.00000
|
|
21 10D+2 -0.07039 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.02800 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.49670
|
|
25 11D-1 0.00000 0.05586 0.02692 -0.14603 0.00000
|
|
26 11D+2 -0.00503 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.92877 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.42091
|
|
30 12D-1 0.00000 -0.13213 -0.97975 1.16530 0.00000
|
|
31 12D+2 -0.29988 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.71354 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.08032
|
|
35 13F-1 0.00000 0.17899 -0.22494 -0.08662 0.00000
|
|
36 13F+2 0.26382 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.62110
|
|
39 13F-3 0.00000 -0.65229 -0.15726 0.11546 0.00000
|
|
40 14F 0 1.12045 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.24409
|
|
42 14F-1 0.00000 0.18052 0.31526 -0.45220 0.00000
|
|
43 14F+2 -0.23492 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.73477
|
|
46 14F-3 0.00000 0.71839 -0.42722 -0.43410 0.00000
|
|
47 15G 0 -0.26103 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00104
|
|
49 15G-1 0.00000 0.03700 -0.44351 -0.24373 0.00000
|
|
50 15G+2 -0.04108 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 -0.08568
|
|
53 15G-3 0.00000 0.22645 -0.02519 -0.24758 0.00000
|
|
54 15G+4 0.10092 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 C 1S -0.00974 0.00000 0.00000 0.00000 0.00000
|
|
57 2S 0.11150 0.00000 0.00000 0.00000 0.00000
|
|
58 3S 1.10765 0.00000 0.00000 0.00000 0.00000
|
|
59 4S 2.29416 0.00000 0.00000 0.00000 0.00000
|
|
60 5S 0.21767 0.00000 0.00000 0.00000 0.00000
|
|
61 6PX 0.00000 0.00000 0.00000 0.00000 -0.32185
|
|
62 6PY 0.00000 0.26579 0.06867 0.32771 0.00000
|
|
63 6PZ -0.06135 0.00000 0.00000 0.00000 0.00000
|
|
64 7PX 0.00000 0.00000 0.00000 0.00000 0.50334
|
|
65 7PY 0.00000 -0.26795 -0.12979 -1.08092 0.00000
|
|
66 7PZ 0.90457 0.00000 0.00000 0.00000 0.00000
|
|
67 8PX 0.00000 0.00000 0.00000 0.00000 -0.44398
|
|
68 8PY 0.00000 -0.67916 -3.22987 2.86110 0.00000
|
|
69 8PZ -2.22088 0.00000 0.00000 0.00000 0.00000
|
|
70 9PX 0.00000 0.00000 0.00000 0.00000 0.24963
|
|
71 9PY 0.00000 -0.53166 -0.93302 0.25441 0.00000
|
|
72 9PZ -0.64947 0.00000 0.00000 0.00000 0.00000
|
|
73 10D 0 0.10924 0.00000 0.00000 0.00000 0.00000
|
|
74 10D+1 0.00000 0.00000 0.00000 0.00000 0.16533
|
|
75 10D-1 0.00000 0.01155 -0.01419 0.16907 0.00000
|
|
76 10D+2 -0.07039 0.00000 0.00000 0.00000 0.00000
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 11D 0 0.02800 0.00000 0.00000 0.00000 0.00000
|
|
79 11D+1 0.00000 0.00000 0.00000 0.00000 -0.49670
|
|
80 11D-1 0.00000 -0.05586 0.02692 0.14603 0.00000
|
|
81 11D+2 -0.00503 0.00000 0.00000 0.00000 0.00000
|
|
82 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 12D 0 -0.92877 0.00000 0.00000 0.00000 0.00000
|
|
84 12D+1 0.00000 0.00000 0.00000 0.00000 -0.42091
|
|
85 12D-1 0.00000 0.13213 -0.97975 -1.16530 0.00000
|
|
86 12D+2 -0.29988 0.00000 0.00000 0.00000 0.00000
|
|
87 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 13F 0 0.71354 0.00000 0.00000 0.00000 0.00000
|
|
89 13F+1 0.00000 0.00000 0.00000 0.00000 -0.08032
|
|
90 13F-1 0.00000 0.17899 0.22494 -0.08662 0.00000
|
|
91 13F+2 -0.26382 0.00000 0.00000 0.00000 0.00000
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.62110
|
|
94 13F-3 0.00000 -0.65229 0.15726 0.11546 0.00000
|
|
95 14F 0 -1.12045 0.00000 0.00000 0.00000 0.00000
|
|
96 14F+1 0.00000 0.00000 0.00000 0.00000 -0.24409
|
|
97 14F-1 0.00000 0.18052 -0.31526 -0.45220 0.00000
|
|
98 14F+2 0.23492 0.00000 0.00000 0.00000 0.00000
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 -0.73477
|
|
101 14F-3 0.00000 0.71839 0.42722 -0.43410 0.00000
|
|
102 15G 0 -0.26103 0.00000 0.00000 0.00000 0.00000
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00104
|
|
104 15G-1 0.00000 -0.03700 -0.44351 0.24373 0.00000
|
|
105 15G+2 -0.04108 0.00000 0.00000 0.00000 0.00000
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 -0.08568
|
|
108 15G-3 0.00000 -0.22645 -0.02519 0.24758 0.00000
|
|
109 15G+4 0.10092 0.00000 0.00000 0.00000 0.00000
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 3 H 1S -0.00069 -0.00643 -0.05780 0.20263 0.00000
|
|
112 2S -0.01057 0.26653 -0.45959 -0.63780 0.00000
|
|
113 3S -1.28928 0.44898 -0.96021 -1.35129 0.00000
|
|
114 4S -0.08782 0.34539 -0.26873 -0.16437 0.00000
|
|
115 5PX 0.00000 0.00000 0.00000 0.00000 0.11461
|
|
116 5PY 0.01236 -0.08498 0.02024 0.07573 0.00000
|
|
117 5PZ -0.05501 -0.08005 -0.10303 0.06368 0.00000
|
|
118 6PX 0.00000 0.00000 0.00000 0.00000 0.01941
|
|
119 6PY 0.19078 0.12255 0.17628 -0.36878 0.00000
|
|
120 6PZ -0.01506 -0.09893 0.46046 0.21094 0.00000
|
|
121 7PX 0.00000 0.00000 0.00000 0.00000 0.35717
|
|
122 7PY 0.46318 0.05568 0.12947 0.26674 0.00000
|
|
123 7PZ 0.11704 -0.33397 0.43159 0.18604 0.00000
|
|
124 8D 0 0.01426 0.04478 0.05813 0.02530 0.00000
|
|
125 8D+1 0.00000 0.00000 0.00000 0.00000 -0.07102
|
|
126 8D-1 0.03461 0.00114 0.02215 -0.05527 0.00000
|
|
127 8D+2 0.04843 -0.04637 0.07808 0.06645 0.00000
|
|
128 8D-2 0.00000 0.00000 0.00000 0.00000 -0.08777
|
|
129 9D 0 0.05413 0.24443 -0.21126 -0.20795 0.00000
|
|
130 9D+1 0.00000 0.00000 0.00000 0.00000 -0.14045
|
|
131 9D-1 0.07188 0.00573 -0.15344 0.09830 0.00000
|
|
132 9D+2 0.21102 0.03294 -0.07111 -0.32576 0.00000
|
|
133 9D-2 0.00000 0.00000 0.00000 0.00000 -0.05078
|
|
134 10F 0 0.02865 -0.16722 0.10954 -0.06004 0.00000
|
|
135 10F+1 0.00000 0.00000 0.00000 0.00000 0.11094
|
|
136 10F-1 -0.01776 0.02150 -0.20153 0.20142 0.00000
|
|
137 10F+2 0.06943 0.08141 -0.27808 0.34649 0.00000
|
|
138 10F-2 0.00000 0.00000 0.00000 0.00000 0.10748
|
|
139 10F+3 0.00000 0.00000 0.00000 0.00000 -0.10019
|
|
140 10F-3 -0.16811 0.09880 0.01731 -0.15718 0.00000
|
|
141 4 H 1S -0.00069 0.00643 0.05780 -0.20263 0.00000
|
|
142 2S -0.01057 -0.26653 0.45959 0.63780 0.00000
|
|
143 3S -1.28928 -0.44898 0.96021 1.35129 0.00000
|
|
144 4S -0.08782 -0.34539 0.26873 0.16437 0.00000
|
|
145 5PX 0.00000 0.00000 0.00000 0.00000 0.11461
|
|
146 5PY -0.01236 -0.08498 0.02024 0.07573 0.00000
|
|
147 5PZ -0.05501 0.08005 0.10303 -0.06368 0.00000
|
|
148 6PX 0.00000 0.00000 0.00000 0.00000 0.01941
|
|
149 6PY -0.19078 0.12255 0.17628 -0.36878 0.00000
|
|
150 6PZ -0.01506 0.09893 -0.46046 -0.21094 0.00000
|
|
151 7PX 0.00000 0.00000 0.00000 0.00000 0.35717
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|
152 7PY -0.46318 0.05568 0.12947 0.26674 0.00000
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|
153 7PZ 0.11704 0.33397 -0.43159 -0.18604 0.00000
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154 8D 0 0.01426 -0.04478 -0.05813 -0.02530 0.00000
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155 8D+1 0.00000 0.00000 0.00000 0.00000 -0.07102
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156 8D-1 -0.03461 0.00114 0.02215 -0.05527 0.00000
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157 8D+2 0.04843 0.04637 -0.07808 -0.06645 0.00000
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158 8D-2 0.00000 0.00000 0.00000 0.00000 0.08777
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|
159 9D 0 0.05413 -0.24443 0.21126 0.20795 0.00000
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160 9D+1 0.00000 0.00000 0.00000 0.00000 -0.14045
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161 9D-1 -0.07188 0.00573 -0.15344 0.09830 0.00000
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162 9D+2 0.21102 -0.03294 0.07111 0.32576 0.00000
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|
163 9D-2 0.00000 0.00000 0.00000 0.00000 0.05078
|
|
164 10F 0 0.02865 0.16722 -0.10954 0.06004 0.00000
|
|
165 10F+1 0.00000 0.00000 0.00000 0.00000 0.11094
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|
166 10F-1 0.01776 0.02150 -0.20153 0.20142 0.00000
|
|
167 10F+2 0.06943 -0.08141 0.27808 -0.34649 0.00000
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|
168 10F-2 0.00000 0.00000 0.00000 0.00000 -0.10748
|
|
169 10F+3 0.00000 0.00000 0.00000 0.00000 -0.10019
|
|
170 10F-3 0.16811 0.09880 0.01731 -0.15718 0.00000
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|
171 5 H 1S -0.00069 -0.00643 0.05780 0.20263 0.00000
|
|
172 2S -0.01057 0.26653 0.45959 -0.63780 0.00000
|
|
173 3S -1.28928 0.44898 0.96021 -1.35129 0.00000
|
|
174 4S -0.08782 0.34539 0.26873 -0.16437 0.00000
|
|
175 5PX 0.00000 0.00000 0.00000 0.00000 -0.11461
|
|
176 5PY 0.01236 -0.08498 -0.02024 0.07573 0.00000
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|
177 5PZ 0.05501 0.08005 -0.10303 -0.06368 0.00000
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|
178 6PX 0.00000 0.00000 0.00000 0.00000 -0.01941
|
|
179 6PY 0.19078 0.12255 -0.17628 -0.36878 0.00000
|
|
180 6PZ 0.01506 0.09893 0.46046 -0.21094 0.00000
|
|
181 7PX 0.00000 0.00000 0.00000 0.00000 -0.35717
|
|
182 7PY 0.46318 0.05568 -0.12947 0.26674 0.00000
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|
183 7PZ -0.11704 0.33397 0.43159 -0.18604 0.00000
|
|
184 8D 0 0.01426 0.04478 -0.05813 0.02530 0.00000
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185 8D+1 0.00000 0.00000 0.00000 0.00000 -0.07102
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|
186 8D-1 -0.03461 -0.00114 0.02215 0.05527 0.00000
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187 8D+2 0.04843 -0.04637 -0.07808 0.06645 0.00000
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188 8D-2 0.00000 0.00000 0.00000 0.00000 0.08777
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189 9D 0 0.05413 0.24443 0.21126 -0.20795 0.00000
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190 9D+1 0.00000 0.00000 0.00000 0.00000 -0.14045
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|
191 9D-1 -0.07188 -0.00573 -0.15344 -0.09830 0.00000
|
|
192 9D+2 0.21102 0.03294 0.07111 -0.32576 0.00000
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|
193 9D-2 0.00000 0.00000 0.00000 0.00000 0.05078
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194 10F 0 -0.02865 0.16722 0.10954 0.06004 0.00000
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|
195 10F+1 0.00000 0.00000 0.00000 0.00000 -0.11094
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196 10F-1 -0.01776 0.02150 0.20153 0.20142 0.00000
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|
197 10F+2 -0.06943 -0.08141 -0.27808 -0.34649 0.00000
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198 10F-2 0.00000 0.00000 0.00000 0.00000 0.10748
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|
199 10F+3 0.00000 0.00000 0.00000 0.00000 0.10019
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|
200 10F-3 -0.16811 0.09880 -0.01731 -0.15718 0.00000
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|
201 6 H 1S -0.00069 0.00643 -0.05780 -0.20263 0.00000
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|
202 2S -0.01057 -0.26653 -0.45959 0.63780 0.00000
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203 3S -1.28928 -0.44898 -0.96021 1.35129 0.00000
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|
204 4S -0.08782 -0.34539 -0.26873 0.16437 0.00000
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205 5PX 0.00000 0.00000 0.00000 0.00000 -0.11461
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206 5PY -0.01236 -0.08498 -0.02024 0.07573 0.00000
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|
207 5PZ 0.05501 -0.08005 0.10303 0.06368 0.00000
|
|
208 6PX 0.00000 0.00000 0.00000 0.00000 -0.01941
|
|
209 6PY -0.19078 0.12255 -0.17628 -0.36878 0.00000
|
|
210 6PZ 0.01506 -0.09893 -0.46046 0.21094 0.00000
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211 7PX 0.00000 0.00000 0.00000 0.00000 -0.35717
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212 7PY -0.46318 0.05568 -0.12947 0.26674 0.00000
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213 7PZ -0.11704 -0.33397 -0.43159 0.18604 0.00000
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214 8D 0 0.01426 -0.04478 0.05813 -0.02530 0.00000
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215 8D+1 0.00000 0.00000 0.00000 0.00000 -0.07102
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|
216 8D-1 0.03461 -0.00114 0.02215 0.05527 0.00000
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|
217 8D+2 0.04843 0.04637 0.07808 -0.06645 0.00000
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|
218 8D-2 0.00000 0.00000 0.00000 0.00000 -0.08777
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219 9D 0 0.05413 -0.24443 -0.21126 0.20795 0.00000
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220 9D+1 0.00000 0.00000 0.00000 0.00000 -0.14045
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221 9D-1 0.07188 -0.00573 -0.15344 -0.09830 0.00000
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222 9D+2 0.21102 -0.03294 -0.07111 0.32576 0.00000
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223 9D-2 0.00000 0.00000 0.00000 0.00000 -0.05078
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224 10F 0 -0.02865 -0.16722 -0.10954 -0.06004 0.00000
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225 10F+1 0.00000 0.00000 0.00000 0.00000 -0.11094
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|
226 10F-1 0.01776 0.02150 0.20153 0.20142 0.00000
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|
227 10F+2 -0.06943 0.08141 0.27808 0.34649 0.00000
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228 10F-2 0.00000 0.00000 0.00000 0.00000 -0.10748
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229 10F+3 0.00000 0.00000 0.00000 0.00000 0.10019
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|
230 10F-3 0.16811 0.09880 -0.01731 -0.15718 0.00000
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|
141 142 143 144 145
|
|
(AU)--V (B2U)--V (AG)--V (B3G)--V (B1G)--V
|
|
Eigenvalues -- 6.27969 6.31999 6.32411 6.32579 6.33998
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1 1 C 1S 0.00000 0.00000 0.00028 0.00000 0.00000
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2 2S 0.00000 0.00000 0.04198 0.00000 0.00000
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3 3S 0.00000 0.00000 0.17654 0.00000 0.00000
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4 4S 0.00000 0.00000 2.45331 0.00000 0.00000
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5 5S 0.00000 0.00000 0.70568 0.00000 0.00000
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6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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7 6PY 0.00000 -0.05180 0.00000 0.46274 0.00000
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8 6PZ 0.00000 0.00000 0.45011 0.00000 0.00000
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|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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10 7PY 0.00000 0.57686 0.00000 -1.33851 0.00000
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|
11 7PZ 0.00000 0.00000 -0.28526 0.00000 0.00000
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12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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13 8PY 0.00000 2.78310 0.00000 4.41792 0.00000
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14 8PZ 0.00000 0.00000 0.45237 0.00000 0.00000
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15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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16 9PY 0.00000 0.14346 0.00000 0.29394 0.00000
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17 9PZ 0.00000 0.00000 0.02311 0.00000 0.00000
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18 10D 0 0.00000 0.00000 0.22335 0.00000 0.00000
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19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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20 10D-1 0.00000 -0.58222 0.00000 0.01940 0.00000
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21 10D+2 0.00000 0.00000 -0.01006 0.00000 0.00000
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22 10D-2 -0.28229 0.00000 0.00000 0.00000 -0.19181
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|
23 11D 0 0.00000 0.00000 -0.68228 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.00000 1.87940 0.00000 -1.09098 0.00000
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26 11D+2 0.00000 0.00000 -0.30513 0.00000 0.00000
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|
27 11D-2 0.83860 0.00000 0.00000 0.00000 0.44145
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28 12D 0 0.00000 0.00000 -0.32978 0.00000 0.00000
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29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 12D-1 0.00000 0.47094 0.00000 -2.86073 0.00000
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31 12D+2 0.00000 0.00000 -0.42499 0.00000 0.00000
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32 12D-2 0.01962 0.00000 0.00000 0.00000 0.06939
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33 13F 0 0.00000 0.00000 -0.27023 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 13F-1 0.00000 0.03706 0.00000 -0.03999 0.00000
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36 13F+2 0.00000 0.00000 -0.54122 0.00000 0.00000
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37 13F-2 -0.28624 0.00000 0.00000 0.00000 -0.17304
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 -0.13574 0.00000 -0.28519 0.00000
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40 14F 0 0.00000 0.00000 0.10201 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.50793 0.00000 -0.24036 0.00000
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43 14F+2 0.00000 0.00000 0.44617 0.00000 0.00000
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|
44 14F-2 1.12134 0.00000 0.00000 0.00000 0.31313
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 -0.34624 0.00000 -0.45715 0.00000
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|
47 15G 0 0.00000 0.00000 0.27982 0.00000 0.00000
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48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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49 15G-1 0.00000 -0.29117 0.00000 -0.81049 0.00000
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50 15G+2 0.00000 0.00000 0.19834 0.00000 0.00000
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51 15G-2 0.03465 0.00000 0.00000 0.00000 -0.07360
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52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
53 15G-3 0.00000 -0.44693 0.00000 -0.04081 0.00000
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54 15G+4 0.00000 0.00000 0.12048 0.00000 0.00000
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|
55 15G-4 -0.15933 0.00000 0.00000 0.00000 0.12138
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|
56 2 C 1S 0.00000 0.00000 0.00028 0.00000 0.00000
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|
57 2S 0.00000 0.00000 0.04198 0.00000 0.00000
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58 3S 0.00000 0.00000 0.17654 0.00000 0.00000
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59 4S 0.00000 0.00000 2.45331 0.00000 0.00000
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60 5S 0.00000 0.00000 0.70568 0.00000 0.00000
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61 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
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62 6PY 0.00000 -0.05180 0.00000 -0.46274 0.00000
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63 6PZ 0.00000 0.00000 -0.45011 0.00000 0.00000
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64 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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65 7PY 0.00000 0.57686 0.00000 1.33851 0.00000
|
|
66 7PZ 0.00000 0.00000 0.28526 0.00000 0.00000
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67 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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68 8PY 0.00000 2.78310 0.00000 -4.41792 0.00000
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69 8PZ 0.00000 0.00000 -0.45237 0.00000 0.00000
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70 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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71 9PY 0.00000 0.14346 0.00000 -0.29394 0.00000
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72 9PZ 0.00000 0.00000 -0.02311 0.00000 0.00000
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73 10D 0 0.00000 0.00000 0.22335 0.00000 0.00000
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74 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 10D-1 0.00000 0.58222 0.00000 0.01940 0.00000
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76 10D+2 0.00000 0.00000 -0.01006 0.00000 0.00000
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77 10D-2 0.28229 0.00000 0.00000 0.00000 -0.19181
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78 11D 0 0.00000 0.00000 -0.68228 0.00000 0.00000
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79 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
80 11D-1 0.00000 -1.87940 0.00000 -1.09098 0.00000
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|
81 11D+2 0.00000 0.00000 -0.30513 0.00000 0.00000
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|
82 11D-2 -0.83860 0.00000 0.00000 0.00000 0.44145
|
|
83 12D 0 0.00000 0.00000 -0.32978 0.00000 0.00000
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84 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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85 12D-1 0.00000 -0.47094 0.00000 -2.86073 0.00000
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86 12D+2 0.00000 0.00000 -0.42499 0.00000 0.00000
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87 12D-2 -0.01962 0.00000 0.00000 0.00000 0.06939
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|
88 13F 0 0.00000 0.00000 0.27023 0.00000 0.00000
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|
89 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
90 13F-1 0.00000 0.03706 0.00000 0.03999 0.00000
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|
91 13F+2 0.00000 0.00000 0.54122 0.00000 0.00000
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|
92 13F-2 -0.28624 0.00000 0.00000 0.00000 0.17304
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|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
94 13F-3 0.00000 -0.13574 0.00000 0.28519 0.00000
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95 14F 0 0.00000 0.00000 -0.10201 0.00000 0.00000
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96 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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97 14F-1 0.00000 0.50793 0.00000 0.24036 0.00000
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|
98 14F+2 0.00000 0.00000 -0.44617 0.00000 0.00000
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|
99 14F-2 1.12134 0.00000 0.00000 0.00000 -0.31313
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|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
101 14F-3 0.00000 -0.34624 0.00000 0.45715 0.00000
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102 15G 0 0.00000 0.00000 0.27982 0.00000 0.00000
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|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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104 15G-1 0.00000 0.29117 0.00000 -0.81049 0.00000
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105 15G+2 0.00000 0.00000 0.19834 0.00000 0.00000
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|
106 15G-2 -0.03465 0.00000 0.00000 0.00000 -0.07360
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|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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108 15G-3 0.00000 0.44693 0.00000 -0.04081 0.00000
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|
109 15G+4 0.00000 0.00000 0.12048 0.00000 0.00000
|
|
110 15G-4 0.15933 0.00000 0.00000 0.00000 0.12138
|
|
111 3 H 1S 0.00000 -0.02803 -0.04263 0.17045 0.00000
|
|
112 2S 0.00000 -1.14555 0.32632 -0.55528 0.00000
|
|
113 3S 0.00000 -1.99382 -1.81394 1.02289 0.00000
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|
114 4S 0.00000 0.02093 -0.05759 -0.13505 0.00000
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|
115 5PX -0.10672 0.00000 0.00000 0.00000 -0.09967
|
|
116 5PY 0.00000 -0.00560 -0.11429 0.05555 0.00000
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|
117 5PZ 0.00000 -0.07874 -0.09190 0.02521 0.00000
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|
118 6PX -0.40568 0.00000 0.00000 0.00000 -0.02962
|
|
119 6PY 0.00000 0.82287 0.14418 -0.48308 0.00000
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|
120 6PZ 0.00000 0.40426 0.44342 0.48420 0.00000
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|
121 7PX -0.36945 0.00000 0.00000 0.00000 -0.18550
|
|
122 7PY 0.00000 0.60425 0.44862 -0.61821 0.00000
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|
123 7PZ 0.00000 0.29875 0.74798 0.69763 0.00000
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|
124 8D 0 0.00000 0.02255 0.03003 0.02903 0.00000
|
|
125 8D+1 0.02359 0.00000 0.00000 0.00000 0.01610
|
|
126 8D-1 0.00000 -0.13210 0.03178 -0.00439 0.00000
|
|
127 8D+2 0.00000 0.11282 -0.01119 0.09037 0.00000
|
|
128 8D-2 0.05242 0.00000 0.00000 0.00000 0.04621
|
|
129 9D 0 0.00000 0.09384 -0.31351 -0.57361 0.00000
|
|
130 9D+1 0.16354 0.00000 0.00000 0.00000 0.05059
|
|
131 9D-1 0.00000 -0.11286 -0.36901 -0.05125 0.00000
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|
132 9D+2 0.00000 0.18735 0.04187 -0.51720 0.00000
|
|
133 9D-2 0.42144 0.00000 0.00000 0.00000 0.11917
|
|
134 10F 0 0.00000 -0.24299 -0.06906 -0.08571 0.00000
|
|
135 10F+1 0.19514 0.00000 0.00000 0.00000 0.28105
|
|
136 10F-1 0.00000 0.00979 -0.05733 0.16687 0.00000
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|
137 10F+2 0.00000 -0.28313 -0.08916 0.20706 0.00000
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138 10F-2 -0.40137 0.00000 0.00000 0.00000 -0.33576
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|
139 10F+3 -0.08871 0.00000 0.00000 0.00000 -0.17573
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|
140 10F-3 0.00000 -0.12167 0.04605 -0.05007 0.00000
|
|
141 4 H 1S 0.00000 0.02803 -0.04263 -0.17045 0.00000
|
|
142 2S 0.00000 1.14555 0.32632 0.55528 0.00000
|
|
143 3S 0.00000 1.99382 -1.81394 -1.02289 0.00000
|
|
144 4S 0.00000 -0.02093 -0.05759 0.13505 0.00000
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|
145 5PX 0.10672 0.00000 0.00000 0.00000 0.09967
|
|
146 5PY 0.00000 -0.00560 0.11429 0.05555 0.00000
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|
147 5PZ 0.00000 0.07874 -0.09190 -0.02521 0.00000
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148 6PX 0.40568 0.00000 0.00000 0.00000 0.02962
|
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149 6PY 0.00000 0.82287 -0.14418 -0.48308 0.00000
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|
150 6PZ 0.00000 -0.40426 0.44342 -0.48420 0.00000
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|
151 7PX 0.36945 0.00000 0.00000 0.00000 0.18550
|
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152 7PY 0.00000 0.60425 -0.44862 -0.61821 0.00000
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153 7PZ 0.00000 -0.29875 0.74798 -0.69763 0.00000
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154 8D 0 0.00000 -0.02255 0.03003 -0.02903 0.00000
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155 8D+1 -0.02359 0.00000 0.00000 0.00000 -0.01610
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156 8D-1 0.00000 -0.13210 -0.03178 -0.00439 0.00000
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157 8D+2 0.00000 -0.11282 -0.01119 -0.09037 0.00000
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158 8D-2 0.05242 0.00000 0.00000 0.00000 0.04621
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159 9D 0 0.00000 -0.09384 -0.31351 0.57361 0.00000
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160 9D+1 -0.16354 0.00000 0.00000 0.00000 -0.05059
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161 9D-1 0.00000 -0.11286 0.36901 -0.05125 0.00000
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162 9D+2 0.00000 -0.18735 0.04187 0.51720 0.00000
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|
163 9D-2 0.42144 0.00000 0.00000 0.00000 0.11917
|
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164 10F 0 0.00000 0.24299 -0.06906 0.08571 0.00000
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165 10F+1 -0.19514 0.00000 0.00000 0.00000 -0.28105
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166 10F-1 0.00000 0.00979 0.05733 0.16687 0.00000
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167 10F+2 0.00000 0.28313 -0.08916 -0.20706 0.00000
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168 10F-2 -0.40137 0.00000 0.00000 0.00000 -0.33576
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169 10F+3 0.08871 0.00000 0.00000 0.00000 0.17573
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170 10F-3 0.00000 -0.12167 -0.04605 -0.05007 0.00000
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171 5 H 1S 0.00000 -0.02803 -0.04263 -0.17045 0.00000
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172 2S 0.00000 -1.14555 0.32632 0.55528 0.00000
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173 3S 0.00000 -1.99382 -1.81394 -1.02289 0.00000
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174 4S 0.00000 0.02093 -0.05759 0.13505 0.00000
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175 5PX 0.10672 0.00000 0.00000 0.00000 -0.09967
|
|
176 5PY 0.00000 -0.00560 -0.11429 -0.05555 0.00000
|
|
177 5PZ 0.00000 0.07874 0.09190 0.02521 0.00000
|
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178 6PX 0.40568 0.00000 0.00000 0.00000 -0.02962
|
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179 6PY 0.00000 0.82287 0.14418 0.48308 0.00000
|
|
180 6PZ 0.00000 -0.40426 -0.44342 0.48420 0.00000
|
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181 7PX 0.36945 0.00000 0.00000 0.00000 -0.18550
|
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182 7PY 0.00000 0.60425 0.44862 0.61821 0.00000
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183 7PZ 0.00000 -0.29875 -0.74798 0.69763 0.00000
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184 8D 0 0.00000 0.02255 0.03003 -0.02903 0.00000
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185 8D+1 0.02359 0.00000 0.00000 0.00000 -0.01610
|
|
186 8D-1 0.00000 0.13210 -0.03178 -0.00439 0.00000
|
|
187 8D+2 0.00000 0.11282 -0.01119 -0.09037 0.00000
|
|
188 8D-2 -0.05242 0.00000 0.00000 0.00000 0.04621
|
|
189 9D 0 0.00000 0.09384 -0.31351 0.57361 0.00000
|
|
190 9D+1 0.16354 0.00000 0.00000 0.00000 -0.05059
|
|
191 9D-1 0.00000 0.11286 0.36901 -0.05125 0.00000
|
|
192 9D+2 0.00000 0.18735 0.04187 0.51720 0.00000
|
|
193 9D-2 -0.42144 0.00000 0.00000 0.00000 0.11917
|
|
194 10F 0 0.00000 0.24299 0.06906 -0.08571 0.00000
|
|
195 10F+1 -0.19514 0.00000 0.00000 0.00000 0.28105
|
|
196 10F-1 0.00000 0.00979 -0.05733 -0.16687 0.00000
|
|
197 10F+2 0.00000 0.28313 0.08916 0.20706 0.00000
|
|
198 10F-2 -0.40137 0.00000 0.00000 0.00000 0.33576
|
|
199 10F+3 0.08871 0.00000 0.00000 0.00000 -0.17573
|
|
200 10F-3 0.00000 -0.12167 0.04605 0.05007 0.00000
|
|
201 6 H 1S 0.00000 0.02803 -0.04263 0.17045 0.00000
|
|
202 2S 0.00000 1.14555 0.32632 -0.55528 0.00000
|
|
203 3S 0.00000 1.99382 -1.81394 1.02289 0.00000
|
|
204 4S 0.00000 -0.02093 -0.05759 -0.13505 0.00000
|
|
205 5PX -0.10672 0.00000 0.00000 0.00000 0.09967
|
|
206 5PY 0.00000 -0.00560 0.11429 -0.05555 0.00000
|
|
207 5PZ 0.00000 -0.07874 0.09190 -0.02521 0.00000
|
|
208 6PX -0.40568 0.00000 0.00000 0.00000 0.02962
|
|
209 6PY 0.00000 0.82287 -0.14418 0.48308 0.00000
|
|
210 6PZ 0.00000 0.40426 -0.44342 -0.48420 0.00000
|
|
211 7PX -0.36945 0.00000 0.00000 0.00000 0.18550
|
|
212 7PY 0.00000 0.60425 -0.44862 0.61821 0.00000
|
|
213 7PZ 0.00000 0.29875 -0.74798 -0.69763 0.00000
|
|
214 8D 0 0.00000 -0.02255 0.03003 0.02903 0.00000
|
|
215 8D+1 -0.02359 0.00000 0.00000 0.00000 0.01610
|
|
216 8D-1 0.00000 0.13210 0.03178 -0.00439 0.00000
|
|
217 8D+2 0.00000 -0.11282 -0.01119 0.09037 0.00000
|
|
218 8D-2 -0.05242 0.00000 0.00000 0.00000 0.04621
|
|
219 9D 0 0.00000 -0.09384 -0.31351 -0.57361 0.00000
|
|
220 9D+1 -0.16354 0.00000 0.00000 0.00000 0.05059
|
|
221 9D-1 0.00000 0.11286 -0.36901 -0.05125 0.00000
|
|
222 9D+2 0.00000 -0.18735 0.04187 -0.51720 0.00000
|
|
223 9D-2 -0.42144 0.00000 0.00000 0.00000 0.11917
|
|
224 10F 0 0.00000 -0.24299 0.06906 0.08571 0.00000
|
|
225 10F+1 0.19514 0.00000 0.00000 0.00000 -0.28105
|
|
226 10F-1 0.00000 0.00979 0.05733 -0.16687 0.00000
|
|
227 10F+2 0.00000 -0.28313 0.08916 -0.20706 0.00000
|
|
228 10F-2 -0.40137 0.00000 0.00000 0.00000 0.33576
|
|
229 10F+3 -0.08871 0.00000 0.00000 0.00000 0.17573
|
|
230 10F-3 0.00000 -0.12167 -0.04605 0.05007 0.00000
|
|
146 147 148 149 150
|
|
(B2G)--V (B3U)--V (B1U)--V (B3U)--V (B3G)--V
|
|
Eigenvalues -- 6.34965 6.43368 6.43435 6.52574 6.55663
|
|
1 1 C 1S 0.00000 0.00000 -0.00337 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00795 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.19230 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.92424 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 3.03957 0.00000 0.00000
|
|
6 6PX -0.25145 0.27783 0.00000 -0.14804 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.28909
|
|
8 6PZ 0.00000 0.00000 0.32496 0.00000 0.00000
|
|
9 7PX 0.24809 -0.47323 0.00000 -0.01450 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.74517
|
|
11 7PZ 0.00000 0.00000 -0.52700 0.00000 0.00000
|
|
12 8PX 0.51126 -0.23661 0.00000 0.75877 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 1.93928
|
|
14 8PZ 0.00000 0.00000 5.81309 0.00000 0.00000
|
|
15 9PX 0.03884 0.00801 0.00000 0.00045 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.80300
|
|
17 9PZ 0.00000 0.00000 -0.12014 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.27829 0.00000 0.00000
|
|
19 10D+1 -0.20730 0.02205 0.00000 -0.42401 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.39233
|
|
21 10D+2 0.00000 0.00000 -0.06668 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.42677 0.00000 0.00000
|
|
24 11D+1 0.20658 -0.01903 0.00000 1.07145 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.25407
|
|
26 11D+2 0.00000 0.00000 -0.14704 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 -1.29183 0.00000 0.00000
|
|
29 12D+1 0.09365 -0.22337 0.00000 -0.15049 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 2.01684
|
|
31 12D+2 0.00000 0.00000 -1.94903 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.38365 0.00000 0.00000
|
|
34 13F+1 0.05115 -0.41997 0.00000 -0.44266 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.16524
|
|
36 13F+2 0.00000 0.00000 -0.53121 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 -0.10143 -0.10276 0.00000 -0.21302 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.21002
|
|
40 14F 0 0.00000 0.00000 -0.28847 0.00000 0.00000
|
|
41 14F+1 0.13992 0.52257 0.00000 0.77505 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.05580
|
|
43 14F+2 0.00000 0.00000 0.57339 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 -0.35603 0.24445 0.00000 -0.30738 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.75567
|
|
47 15G 0 0.00000 0.00000 -0.05379 0.00000 0.00000
|
|
48 15G+1 0.11138 0.04350 0.00000 -0.41965 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 -0.36567
|
|
50 15G+2 0.00000 0.00000 -0.62260 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 -0.10750 0.23407 0.00000 -0.44870 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 -0.15634
|
|
54 15G+4 0.00000 0.00000 -0.12446 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 C 1S 0.00000 0.00000 0.00337 0.00000 0.00000
|
|
57 2S 0.00000 0.00000 -0.00795 0.00000 0.00000
|
|
58 3S 0.00000 0.00000 -0.19230 0.00000 0.00000
|
|
59 4S 0.00000 0.00000 0.92424 0.00000 0.00000
|
|
60 5S 0.00000 0.00000 -3.03957 0.00000 0.00000
|
|
61 6PX 0.25145 0.27783 0.00000 -0.14804 0.00000
|
|
62 6PY 0.00000 0.00000 0.00000 0.00000 -0.28909
|
|
63 6PZ 0.00000 0.00000 0.32496 0.00000 0.00000
|
|
64 7PX -0.24809 -0.47323 0.00000 -0.01450 0.00000
|
|
65 7PY 0.00000 0.00000 0.00000 0.00000 0.74517
|
|
66 7PZ 0.00000 0.00000 -0.52700 0.00000 0.00000
|
|
67 8PX -0.51126 -0.23661 0.00000 0.75877 0.00000
|
|
68 8PY 0.00000 0.00000 0.00000 0.00000 -1.93928
|
|
69 8PZ 0.00000 0.00000 5.81309 0.00000 0.00000
|
|
70 9PX -0.03884 0.00801 0.00000 0.00045 0.00000
|
|
71 9PY 0.00000 0.00000 0.00000 0.00000 0.80300
|
|
72 9PZ 0.00000 0.00000 -0.12014 0.00000 0.00000
|
|
73 10D 0 0.00000 0.00000 -0.27829 0.00000 0.00000
|
|
74 10D+1 -0.20730 -0.02205 0.00000 0.42401 0.00000
|
|
75 10D-1 0.00000 0.00000 0.00000 0.00000 -0.39233
|
|
76 10D+2 0.00000 0.00000 0.06668 0.00000 0.00000
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 11D 0 0.00000 0.00000 0.42677 0.00000 0.00000
|
|
79 11D+1 0.20658 0.01903 0.00000 -1.07145 0.00000
|
|
80 11D-1 0.00000 0.00000 0.00000 0.00000 -0.25407
|
|
81 11D+2 0.00000 0.00000 0.14704 0.00000 0.00000
|
|
82 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 12D 0 0.00000 0.00000 1.29183 0.00000 0.00000
|
|
84 12D+1 0.09365 0.22337 0.00000 0.15049 0.00000
|
|
85 12D-1 0.00000 0.00000 0.00000 0.00000 2.01684
|
|
86 12D+2 0.00000 0.00000 1.94903 0.00000 0.00000
|
|
87 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 13F 0 0.00000 0.00000 0.38365 0.00000 0.00000
|
|
89 13F+1 -0.05115 -0.41997 0.00000 -0.44266 0.00000
|
|
90 13F-1 0.00000 0.00000 0.00000 0.00000 -0.16524
|
|
91 13F+2 0.00000 0.00000 -0.53121 0.00000 0.00000
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 13F+3 0.10143 -0.10276 0.00000 -0.21302 0.00000
|
|
94 13F-3 0.00000 0.00000 0.00000 0.00000 -0.21002
|
|
95 14F 0 0.00000 0.00000 -0.28847 0.00000 0.00000
|
|
96 14F+1 -0.13992 0.52257 0.00000 0.77505 0.00000
|
|
97 14F-1 0.00000 0.00000 0.00000 0.00000 -0.05580
|
|
98 14F+2 0.00000 0.00000 0.57339 0.00000 0.00000
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 14F+3 0.35603 0.24445 0.00000 -0.30738 0.00000
|
|
101 14F-3 0.00000 0.00000 0.00000 0.00000 0.75567
|
|
102 15G 0 0.00000 0.00000 0.05379 0.00000 0.00000
|
|
103 15G+1 0.11138 -0.04350 0.00000 0.41965 0.00000
|
|
104 15G-1 0.00000 0.00000 0.00000 0.00000 -0.36567
|
|
105 15G+2 0.00000 0.00000 0.62260 0.00000 0.00000
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 15G+3 -0.10750 -0.23407 0.00000 0.44870 0.00000
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 -0.15634
|
|
109 15G+4 0.00000 0.00000 0.12446 0.00000 0.00000
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 3 H 1S 0.00000 0.00000 0.03721 0.00000 0.13317
|
|
112 2S 0.00000 0.00000 -0.19296 0.00000 -0.82691
|
|
113 3S 0.00000 0.00000 -3.37776 0.00000 -1.30211
|
|
114 4S 0.00000 0.00000 -0.16492 0.00000 0.33735
|
|
115 5PX -0.01300 -0.03935 0.00000 0.04720 0.00000
|
|
116 5PY 0.00000 0.00000 -0.11910 0.00000 0.05618
|
|
117 5PZ 0.00000 0.00000 0.04560 0.00000 0.10194
|
|
118 6PX -0.21391 0.20072 0.00000 -0.52327 0.00000
|
|
119 6PY 0.00000 0.00000 0.44684 0.00000 -0.21035
|
|
120 6PZ 0.00000 0.00000 -0.12780 0.00000 0.06661
|
|
121 7PX -0.22865 0.11429 0.00000 -0.26832 0.00000
|
|
122 7PY 0.00000 0.00000 0.61888 0.00000 0.15693
|
|
123 7PZ 0.00000 0.00000 0.82516 0.00000 -0.01277
|
|
124 8D 0 0.00000 0.00000 -0.02777 0.00000 -0.05149
|
|
125 8D+1 -0.00964 -0.00446 0.00000 -0.08131 0.00000
|
|
126 8D-1 0.00000 0.00000 -0.04276 0.00000 -0.13255
|
|
127 8D+2 0.00000 0.00000 -0.02806 0.00000 0.08104
|
|
128 8D-2 -0.03405 0.03343 0.00000 -0.01775 0.00000
|
|
129 9D 0 0.00000 0.00000 0.19643 0.00000 -0.17331
|
|
130 9D+1 0.12590 -0.16153 0.00000 0.16779 0.00000
|
|
131 9D-1 0.00000 0.00000 -0.01426 0.00000 0.23432
|
|
132 9D+2 0.00000 0.00000 0.08744 0.00000 -0.27405
|
|
133 9D-2 0.21026 -0.08544 0.00000 0.49348 0.00000
|
|
134 10F 0 0.00000 0.00000 -0.03926 0.00000 0.19284
|
|
135 10F+1 -0.37068 -0.30740 0.00000 0.17733 0.00000
|
|
136 10F-1 0.00000 0.00000 -0.07020 0.00000 0.21132
|
|
137 10F+2 0.00000 0.00000 -0.02363 0.00000 -0.20978
|
|
138 10F-2 0.25603 0.22044 0.00000 0.06571 0.00000
|
|
139 10F+3 0.09980 0.18560 0.00000 0.12960 0.00000
|
|
140 10F-3 0.00000 0.00000 0.01488 0.00000 -0.01180
|
|
141 4 H 1S 0.00000 0.00000 0.03721 0.00000 -0.13317
|
|
142 2S 0.00000 0.00000 -0.19296 0.00000 0.82691
|
|
143 3S 0.00000 0.00000 -3.37776 0.00000 1.30211
|
|
144 4S 0.00000 0.00000 -0.16492 0.00000 -0.33735
|
|
145 5PX -0.01300 -0.03935 0.00000 0.04720 0.00000
|
|
146 5PY 0.00000 0.00000 0.11910 0.00000 0.05618
|
|
147 5PZ 0.00000 0.00000 0.04560 0.00000 -0.10194
|
|
148 6PX -0.21391 0.20072 0.00000 -0.52327 0.00000
|
|
149 6PY 0.00000 0.00000 -0.44684 0.00000 -0.21035
|
|
150 6PZ 0.00000 0.00000 -0.12780 0.00000 -0.06661
|
|
151 7PX -0.22865 0.11429 0.00000 -0.26832 0.00000
|
|
152 7PY 0.00000 0.00000 -0.61888 0.00000 0.15693
|
|
153 7PZ 0.00000 0.00000 0.82516 0.00000 0.01277
|
|
154 8D 0 0.00000 0.00000 -0.02777 0.00000 0.05149
|
|
155 8D+1 -0.00964 -0.00446 0.00000 -0.08131 0.00000
|
|
156 8D-1 0.00000 0.00000 0.04276 0.00000 -0.13255
|
|
157 8D+2 0.00000 0.00000 -0.02806 0.00000 -0.08104
|
|
158 8D-2 0.03405 -0.03343 0.00000 0.01775 0.00000
|
|
159 9D 0 0.00000 0.00000 0.19643 0.00000 0.17331
|
|
160 9D+1 0.12590 -0.16153 0.00000 0.16779 0.00000
|
|
161 9D-1 0.00000 0.00000 0.01426 0.00000 0.23432
|
|
162 9D+2 0.00000 0.00000 0.08744 0.00000 0.27405
|
|
163 9D-2 -0.21026 0.08544 0.00000 -0.49348 0.00000
|
|
164 10F 0 0.00000 0.00000 -0.03926 0.00000 -0.19284
|
|
165 10F+1 -0.37068 -0.30740 0.00000 0.17733 0.00000
|
|
166 10F-1 0.00000 0.00000 0.07020 0.00000 0.21132
|
|
167 10F+2 0.00000 0.00000 -0.02363 0.00000 0.20978
|
|
168 10F-2 -0.25603 -0.22044 0.00000 -0.06571 0.00000
|
|
169 10F+3 0.09980 0.18560 0.00000 0.12960 0.00000
|
|
170 10F-3 0.00000 0.00000 -0.01488 0.00000 -0.01180
|
|
171 5 H 1S 0.00000 0.00000 -0.03721 0.00000 -0.13317
|
|
172 2S 0.00000 0.00000 0.19296 0.00000 0.82691
|
|
173 3S 0.00000 0.00000 3.37776 0.00000 1.30211
|
|
174 4S 0.00000 0.00000 0.16492 0.00000 -0.33735
|
|
175 5PX 0.01300 -0.03935 0.00000 0.04720 0.00000
|
|
176 5PY 0.00000 0.00000 0.11910 0.00000 -0.05618
|
|
177 5PZ 0.00000 0.00000 0.04560 0.00000 0.10194
|
|
178 6PX 0.21391 0.20072 0.00000 -0.52327 0.00000
|
|
179 6PY 0.00000 0.00000 -0.44684 0.00000 0.21035
|
|
180 6PZ 0.00000 0.00000 -0.12780 0.00000 0.06661
|
|
181 7PX 0.22865 0.11429 0.00000 -0.26832 0.00000
|
|
182 7PY 0.00000 0.00000 -0.61888 0.00000 -0.15693
|
|
183 7PZ 0.00000 0.00000 0.82516 0.00000 -0.01277
|
|
184 8D 0 0.00000 0.00000 0.02777 0.00000 0.05149
|
|
185 8D+1 -0.00964 0.00446 0.00000 0.08131 0.00000
|
|
186 8D-1 0.00000 0.00000 -0.04276 0.00000 -0.13255
|
|
187 8D+2 0.00000 0.00000 0.02806 0.00000 -0.08104
|
|
188 8D-2 0.03405 0.03343 0.00000 -0.01775 0.00000
|
|
189 9D 0 0.00000 0.00000 -0.19643 0.00000 0.17331
|
|
190 9D+1 0.12590 0.16153 0.00000 -0.16779 0.00000
|
|
191 9D-1 0.00000 0.00000 -0.01426 0.00000 0.23432
|
|
192 9D+2 0.00000 0.00000 -0.08744 0.00000 0.27405
|
|
193 9D-2 -0.21026 -0.08544 0.00000 0.49348 0.00000
|
|
194 10F 0 0.00000 0.00000 -0.03926 0.00000 0.19284
|
|
195 10F+1 0.37068 -0.30740 0.00000 0.17733 0.00000
|
|
196 10F-1 0.00000 0.00000 0.07020 0.00000 -0.21132
|
|
197 10F+2 0.00000 0.00000 -0.02363 0.00000 -0.20978
|
|
198 10F-2 0.25603 -0.22044 0.00000 -0.06571 0.00000
|
|
199 10F+3 -0.09980 0.18560 0.00000 0.12960 0.00000
|
|
200 10F-3 0.00000 0.00000 -0.01488 0.00000 0.01180
|
|
201 6 H 1S 0.00000 0.00000 -0.03721 0.00000 0.13317
|
|
202 2S 0.00000 0.00000 0.19296 0.00000 -0.82691
|
|
203 3S 0.00000 0.00000 3.37776 0.00000 -1.30211
|
|
204 4S 0.00000 0.00000 0.16492 0.00000 0.33735
|
|
205 5PX 0.01300 -0.03935 0.00000 0.04720 0.00000
|
|
206 5PY 0.00000 0.00000 -0.11910 0.00000 -0.05618
|
|
207 5PZ 0.00000 0.00000 0.04560 0.00000 -0.10194
|
|
208 6PX 0.21391 0.20072 0.00000 -0.52327 0.00000
|
|
209 6PY 0.00000 0.00000 0.44684 0.00000 0.21035
|
|
210 6PZ 0.00000 0.00000 -0.12780 0.00000 -0.06661
|
|
211 7PX 0.22865 0.11429 0.00000 -0.26832 0.00000
|
|
212 7PY 0.00000 0.00000 0.61888 0.00000 -0.15693
|
|
213 7PZ 0.00000 0.00000 0.82516 0.00000 0.01277
|
|
214 8D 0 0.00000 0.00000 0.02777 0.00000 -0.05149
|
|
215 8D+1 -0.00964 0.00446 0.00000 0.08131 0.00000
|
|
216 8D-1 0.00000 0.00000 0.04276 0.00000 -0.13255
|
|
217 8D+2 0.00000 0.00000 0.02806 0.00000 0.08104
|
|
218 8D-2 -0.03405 -0.03343 0.00000 0.01775 0.00000
|
|
219 9D 0 0.00000 0.00000 -0.19643 0.00000 -0.17331
|
|
220 9D+1 0.12590 0.16153 0.00000 -0.16779 0.00000
|
|
221 9D-1 0.00000 0.00000 0.01426 0.00000 0.23432
|
|
222 9D+2 0.00000 0.00000 -0.08744 0.00000 -0.27405
|
|
223 9D-2 0.21026 0.08544 0.00000 -0.49348 0.00000
|
|
224 10F 0 0.00000 0.00000 -0.03926 0.00000 -0.19284
|
|
225 10F+1 0.37068 -0.30740 0.00000 0.17733 0.00000
|
|
226 10F-1 0.00000 0.00000 -0.07020 0.00000 -0.21132
|
|
227 10F+2 0.00000 0.00000 -0.02363 0.00000 0.20978
|
|
228 10F-2 -0.25603 0.22044 0.00000 0.06571 0.00000
|
|
229 10F+3 -0.09980 0.18560 0.00000 0.12960 0.00000
|
|
230 10F-3 0.00000 0.00000 0.01488 0.00000 0.01180
|
|
151 152 153 154 155
|
|
(B1U)--V (AG)--V (B2U)--V (AG)--V (AU)--V
|
|
Eigenvalues -- 6.59567 6.61362 6.70963 6.72015 6.73781
|
|
1 1 C 1S -0.00718 0.00707 0.00000 -0.01908 0.00000
|
|
2 2S 0.17526 0.08561 0.00000 -0.00734 0.00000
|
|
3 3S 0.20701 -0.24523 0.00000 0.61966 0.00000
|
|
4 4S 5.83455 2.97596 0.00000 0.37051 0.00000
|
|
5 5S 2.80374 0.16436 0.00000 0.11998 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.08739 0.00000 0.00000
|
|
8 6PZ -0.13666 0.18730 0.00000 0.12061 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 -0.55939 0.00000 0.00000
|
|
11 7PZ 0.18202 -0.26148 0.00000 -0.74498 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 3.37014 0.00000 0.00000
|
|
14 8PZ -5.17385 1.82429 0.00000 1.48258 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.05968 0.00000 0.00000
|
|
17 9PZ -1.42414 0.13684 0.00000 0.17555 0.00000
|
|
18 10D 0 -0.29287 -0.02841 0.00000 0.03587 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.01784 0.00000 0.00000
|
|
21 10D+2 0.49257 0.55278 0.00000 -0.40747 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.44320
|
|
23 11D 0 0.81508 0.03862 0.00000 0.44218 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.93152 0.00000 0.00000
|
|
26 11D+2 -1.06841 -1.04479 0.00000 1.02444 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.19615
|
|
28 12D 0 1.30929 -0.36720 0.00000 -0.13543 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.91578 0.00000 0.00000
|
|
31 12D+2 0.53798 -0.29491 0.00000 0.06216 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 -0.05203
|
|
33 13F 0 -0.16638 -0.05345 0.00000 0.04779 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.16662 0.00000 0.00000
|
|
36 13F+2 -0.25766 -0.20256 0.00000 -0.18129 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.45353
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.26952 0.00000 0.00000
|
|
40 14F 0 -0.79275 -0.09656 0.00000 0.74415 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.61969 0.00000 0.00000
|
|
43 14F+2 0.11901 -0.62555 0.00000 0.31021 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.11536
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 -0.28496 0.00000 0.00000
|
|
47 15G 0 0.46406 -0.12637 0.00000 0.03679 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 -0.38777 0.00000 0.00000
|
|
50 15G+2 -0.17724 -0.36674 0.00000 -0.27150 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 -0.27770
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 -0.22783 0.00000 0.00000
|
|
54 15G+4 0.09761 0.12802 0.00000 -0.43885 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.10045
|
|
56 2 C 1S 0.00718 0.00707 0.00000 -0.01908 0.00000
|
|
57 2S -0.17526 0.08561 0.00000 -0.00734 0.00000
|
|
58 3S -0.20701 -0.24523 0.00000 0.61966 0.00000
|
|
59 4S -5.83455 2.97596 0.00000 0.37051 0.00000
|
|
60 5S -2.80374 0.16436 0.00000 0.11998 0.00000
|
|
61 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 6PY 0.00000 0.00000 0.08739 0.00000 0.00000
|
|
63 6PZ -0.13666 -0.18730 0.00000 -0.12061 0.00000
|
|
64 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 7PY 0.00000 0.00000 -0.55939 0.00000 0.00000
|
|
66 7PZ 0.18202 0.26148 0.00000 0.74498 0.00000
|
|
67 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 8PY 0.00000 0.00000 3.37014 0.00000 0.00000
|
|
69 8PZ -5.17385 -1.82429 0.00000 -1.48258 0.00000
|
|
70 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 9PY 0.00000 0.00000 0.05968 0.00000 0.00000
|
|
72 9PZ -1.42414 -0.13684 0.00000 -0.17555 0.00000
|
|
73 10D 0 0.29287 -0.02841 0.00000 0.03587 0.00000
|
|
74 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 10D-1 0.00000 0.00000 -0.01784 0.00000 0.00000
|
|
76 10D+2 -0.49257 0.55278 0.00000 -0.40747 0.00000
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00000 0.44320
|
|
78 11D 0 -0.81508 0.03862 0.00000 0.44218 0.00000
|
|
79 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 11D-1 0.00000 0.00000 -0.93152 0.00000 0.00000
|
|
81 11D+2 1.06841 -1.04479 0.00000 1.02444 0.00000
|
|
82 11D-2 0.00000 0.00000 0.00000 0.00000 -0.19615
|
|
83 12D 0 -1.30929 -0.36720 0.00000 -0.13543 0.00000
|
|
84 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 12D-1 0.00000 0.00000 -0.91578 0.00000 0.00000
|
|
86 12D+2 -0.53798 -0.29491 0.00000 0.06216 0.00000
|
|
87 12D-2 0.00000 0.00000 0.00000 0.00000 0.05203
|
|
88 13F 0 -0.16638 0.05345 0.00000 -0.04779 0.00000
|
|
89 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 13F-1 0.00000 0.00000 -0.16662 0.00000 0.00000
|
|
91 13F+2 -0.25766 0.20256 0.00000 0.18129 0.00000
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.45353
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 13F-3 0.00000 0.00000 -0.26952 0.00000 0.00000
|
|
95 14F 0 -0.79275 0.09656 0.00000 -0.74415 0.00000
|
|
96 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 14F-1 0.00000 0.00000 0.61969 0.00000 0.00000
|
|
98 14F+2 0.11901 0.62555 0.00000 -0.31021 0.00000
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.11536
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 14F-3 0.00000 0.00000 -0.28496 0.00000 0.00000
|
|
102 15G 0 -0.46406 -0.12637 0.00000 0.03679 0.00000
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 15G-1 0.00000 0.00000 0.38777 0.00000 0.00000
|
|
105 15G+2 0.17724 -0.36674 0.00000 -0.27150 0.00000
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.27770
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00000 0.22783 0.00000 0.00000
|
|
109 15G+4 -0.09761 0.12802 0.00000 -0.43885 0.00000
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 -0.10045
|
|
111 3 H 1S -0.14017 -0.05604 0.05483 0.05361 0.00000
|
|
112 2S -0.19664 -0.94700 -0.88431 0.61101 0.00000
|
|
113 3S 0.31740 -1.08010 -2.19044 -0.57589 0.00000
|
|
114 4S 0.28816 0.02906 0.09036 -0.05711 0.00000
|
|
115 5PX 0.00000 0.00000 0.00000 0.00000 0.00920
|
|
116 5PY -0.11260 -0.08720 -0.07064 0.00464 0.00000
|
|
117 5PZ -0.00492 -0.01585 -0.19006 -0.02235 0.00000
|
|
118 6PX 0.00000 0.00000 0.00000 0.00000 -0.07058
|
|
119 6PY 0.36275 0.60456 0.49648 -0.03188 0.00000
|
|
120 6PZ 0.41687 0.20557 0.38198 -0.48321 0.00000
|
|
121 7PX 0.00000 0.00000 0.00000 0.00000 -0.02790
|
|
122 7PY -0.11660 0.20468 0.64103 0.45931 0.00000
|
|
123 7PZ 0.03232 0.09037 0.16407 -0.11199 0.00000
|
|
124 8D 0 0.02703 -0.00396 0.00913 -0.07412 0.00000
|
|
125 8D+1 0.00000 0.00000 0.00000 0.00000 -0.06936
|
|
126 8D-1 -0.06961 -0.13038 0.04360 0.06795 0.00000
|
|
127 8D+2 0.00904 0.06959 0.09501 -0.05871 0.00000
|
|
128 8D-2 0.00000 0.00000 0.00000 0.00000 -0.03723
|
|
129 9D 0 -0.14566 0.09345 0.01106 0.34923 0.00000
|
|
130 9D+1 0.00000 0.00000 0.00000 0.00000 0.05943
|
|
131 9D-1 -0.28500 0.02564 -0.03691 0.21091 0.00000
|
|
132 9D+2 0.03553 0.07193 0.03397 0.22110 0.00000
|
|
133 9D-2 0.00000 0.00000 0.00000 0.00000 0.07486
|
|
134 10F 0 -0.23467 -0.19863 0.24080 -0.11522 0.00000
|
|
135 10F+1 0.00000 0.00000 0.00000 0.00000 0.27681
|
|
136 10F-1 0.12143 0.15184 -0.17849 0.00762 0.00000
|
|
137 10F+2 -0.12557 -0.04220 -0.00586 0.37310 0.00000
|
|
138 10F-2 0.00000 0.00000 0.00000 0.00000 0.08187
|
|
139 10F+3 0.00000 0.00000 0.00000 0.00000 -0.08839
|
|
140 10F-3 -0.10543 -0.26744 -0.10788 -0.09042 0.00000
|
|
141 4 H 1S -0.14017 -0.05604 -0.05483 0.05361 0.00000
|
|
142 2S -0.19664 -0.94700 0.88431 0.61101 0.00000
|
|
143 3S 0.31740 -1.08010 2.19044 -0.57589 0.00000
|
|
144 4S 0.28816 0.02906 -0.09036 -0.05711 0.00000
|
|
145 5PX 0.00000 0.00000 0.00000 0.00000 -0.00920
|
|
146 5PY 0.11260 0.08720 -0.07064 -0.00464 0.00000
|
|
147 5PZ -0.00492 -0.01585 0.19006 -0.02235 0.00000
|
|
148 6PX 0.00000 0.00000 0.00000 0.00000 0.07058
|
|
149 6PY -0.36275 -0.60456 0.49648 0.03188 0.00000
|
|
150 6PZ 0.41687 0.20557 -0.38198 -0.48321 0.00000
|
|
151 7PX 0.00000 0.00000 0.00000 0.00000 0.02790
|
|
152 7PY 0.11660 -0.20468 0.64103 -0.45931 0.00000
|
|
153 7PZ 0.03232 0.09037 -0.16407 -0.11199 0.00000
|
|
154 8D 0 0.02703 -0.00396 -0.00913 -0.07412 0.00000
|
|
155 8D+1 0.00000 0.00000 0.00000 0.00000 0.06936
|
|
156 8D-1 0.06961 0.13038 0.04360 -0.06795 0.00000
|
|
157 8D+2 0.00904 0.06959 -0.09501 -0.05871 0.00000
|
|
158 8D-2 0.00000 0.00000 0.00000 0.00000 -0.03723
|
|
159 9D 0 -0.14566 0.09345 -0.01106 0.34923 0.00000
|
|
160 9D+1 0.00000 0.00000 0.00000 0.00000 -0.05943
|
|
161 9D-1 0.28500 -0.02564 -0.03691 -0.21091 0.00000
|
|
162 9D+2 0.03553 0.07193 -0.03397 0.22110 0.00000
|
|
163 9D-2 0.00000 0.00000 0.00000 0.00000 0.07486
|
|
164 10F 0 -0.23467 -0.19863 -0.24080 -0.11522 0.00000
|
|
165 10F+1 0.00000 0.00000 0.00000 0.00000 -0.27681
|
|
166 10F-1 -0.12143 -0.15184 -0.17849 -0.00762 0.00000
|
|
167 10F+2 -0.12557 -0.04220 0.00586 0.37310 0.00000
|
|
168 10F-2 0.00000 0.00000 0.00000 0.00000 0.08187
|
|
169 10F+3 0.00000 0.00000 0.00000 0.00000 0.08839
|
|
170 10F-3 0.10543 0.26744 -0.10788 0.09042 0.00000
|
|
171 5 H 1S 0.14017 -0.05604 0.05483 0.05361 0.00000
|
|
172 2S 0.19664 -0.94700 -0.88431 0.61101 0.00000
|
|
173 3S -0.31740 -1.08010 -2.19044 -0.57589 0.00000
|
|
174 4S -0.28816 0.02906 0.09036 -0.05711 0.00000
|
|
175 5PX 0.00000 0.00000 0.00000 0.00000 -0.00920
|
|
176 5PY 0.11260 -0.08720 -0.07064 0.00464 0.00000
|
|
177 5PZ -0.00492 0.01585 0.19006 0.02235 0.00000
|
|
178 6PX 0.00000 0.00000 0.00000 0.00000 0.07058
|
|
179 6PY -0.36275 0.60456 0.49648 -0.03188 0.00000
|
|
180 6PZ 0.41687 -0.20557 -0.38198 0.48321 0.00000
|
|
181 7PX 0.00000 0.00000 0.00000 0.00000 0.02790
|
|
182 7PY 0.11660 0.20468 0.64103 0.45931 0.00000
|
|
183 7PZ 0.03232 -0.09037 -0.16407 0.11199 0.00000
|
|
184 8D 0 -0.02703 -0.00396 0.00913 -0.07412 0.00000
|
|
185 8D+1 0.00000 0.00000 0.00000 0.00000 -0.06936
|
|
186 8D-1 -0.06961 0.13038 -0.04360 -0.06795 0.00000
|
|
187 8D+2 -0.00904 0.06959 0.09501 -0.05871 0.00000
|
|
188 8D-2 0.00000 0.00000 0.00000 0.00000 0.03723
|
|
189 9D 0 0.14566 0.09345 0.01106 0.34923 0.00000
|
|
190 9D+1 0.00000 0.00000 0.00000 0.00000 0.05943
|
|
191 9D-1 -0.28500 -0.02564 0.03691 -0.21091 0.00000
|
|
192 9D+2 -0.03553 0.07193 0.03397 0.22110 0.00000
|
|
193 9D-2 0.00000 0.00000 0.00000 0.00000 -0.07486
|
|
194 10F 0 -0.23467 0.19863 -0.24080 0.11522 0.00000
|
|
195 10F+1 0.00000 0.00000 0.00000 0.00000 -0.27681
|
|
196 10F-1 -0.12143 0.15184 -0.17849 0.00762 0.00000
|
|
197 10F+2 -0.12557 0.04220 0.00586 -0.37310 0.00000
|
|
198 10F-2 0.00000 0.00000 0.00000 0.00000 0.08187
|
|
199 10F+3 0.00000 0.00000 0.00000 0.00000 0.08839
|
|
200 10F-3 0.10543 -0.26744 -0.10788 -0.09042 0.00000
|
|
201 6 H 1S 0.14017 -0.05604 -0.05483 0.05361 0.00000
|
|
202 2S 0.19664 -0.94700 0.88431 0.61101 0.00000
|
|
203 3S -0.31740 -1.08010 2.19044 -0.57589 0.00000
|
|
204 4S -0.28816 0.02906 -0.09036 -0.05711 0.00000
|
|
205 5PX 0.00000 0.00000 0.00000 0.00000 0.00920
|
|
206 5PY -0.11260 0.08720 -0.07064 -0.00464 0.00000
|
|
207 5PZ -0.00492 0.01585 -0.19006 0.02235 0.00000
|
|
208 6PX 0.00000 0.00000 0.00000 0.00000 -0.07058
|
|
209 6PY 0.36275 -0.60456 0.49648 0.03188 0.00000
|
|
210 6PZ 0.41687 -0.20557 0.38198 0.48321 0.00000
|
|
211 7PX 0.00000 0.00000 0.00000 0.00000 -0.02790
|
|
212 7PY -0.11660 -0.20468 0.64103 -0.45931 0.00000
|
|
213 7PZ 0.03232 -0.09037 0.16407 0.11199 0.00000
|
|
214 8D 0 -0.02703 -0.00396 -0.00913 -0.07412 0.00000
|
|
215 8D+1 0.00000 0.00000 0.00000 0.00000 0.06936
|
|
216 8D-1 0.06961 -0.13038 -0.04360 0.06795 0.00000
|
|
217 8D+2 -0.00904 0.06959 -0.09501 -0.05871 0.00000
|
|
218 8D-2 0.00000 0.00000 0.00000 0.00000 0.03723
|
|
219 9D 0 0.14566 0.09345 -0.01106 0.34923 0.00000
|
|
220 9D+1 0.00000 0.00000 0.00000 0.00000 -0.05943
|
|
221 9D-1 0.28500 0.02564 0.03691 0.21091 0.00000
|
|
222 9D+2 -0.03553 0.07193 -0.03397 0.22110 0.00000
|
|
223 9D-2 0.00000 0.00000 0.00000 0.00000 -0.07486
|
|
224 10F 0 -0.23467 0.19863 0.24080 0.11522 0.00000
|
|
225 10F+1 0.00000 0.00000 0.00000 0.00000 0.27681
|
|
226 10F-1 0.12143 -0.15184 -0.17849 -0.00762 0.00000
|
|
227 10F+2 -0.12557 0.04220 -0.00586 -0.37310 0.00000
|
|
228 10F-2 0.00000 0.00000 0.00000 0.00000 0.08187
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000 -0.08839
|
|
230 10F-3 -0.10543 0.26744 -0.10788 0.09042 0.00000
|
|
156 157 158 159 160
|
|
(B3G)--V (B2G)--V (B1U)--V (AG)--V (B2U)--V
|
|
Eigenvalues -- 6.79019 6.80753 6.88813 6.92259 7.01386
|
|
1 1 C 1S 0.00000 0.00000 -0.00774 -0.01641 0.00000
|
|
2 2S 0.00000 0.00000 -0.00496 0.11055 0.00000
|
|
3 3S 0.00000 0.00000 -0.39421 0.26202 0.00000
|
|
4 4S 0.00000 0.00000 0.56177 4.29622 0.00000
|
|
5 5S 0.00000 0.00000 0.03402 1.11366 0.00000
|
|
6 6PX 0.00000 -0.40139 0.00000 0.00000 0.00000
|
|
7 6PY -0.13961 0.00000 0.00000 0.00000 -0.77588
|
|
8 6PZ 0.00000 0.00000 0.06942 -0.42705 0.00000
|
|
9 7PX 0.00000 0.53630 0.00000 0.00000 0.00000
|
|
10 7PY -0.46308 0.00000 0.00000 0.00000 2.10446
|
|
11 7PZ 0.00000 0.00000 0.31698 0.71438 0.00000
|
|
12 8PX 0.00000 2.84375 0.00000 0.00000 0.00000
|
|
13 8PY 7.23685 0.00000 0.00000 0.00000 0.19192
|
|
14 8PZ 0.00000 0.00000 4.10891 1.96296 0.00000
|
|
15 9PX 0.00000 0.23835 0.00000 0.00000 0.00000
|
|
16 9PY 0.70109 0.00000 0.00000 0.00000 0.31036
|
|
17 9PZ 0.00000 0.00000 0.22180 0.11204 0.00000
|
|
18 10D 0 0.00000 0.00000 0.38907 -0.04474 0.00000
|
|
19 10D+1 0.00000 0.37679 0.00000 0.00000 0.00000
|
|
20 10D-1 0.15270 0.00000 0.00000 0.00000 0.19111
|
|
21 10D+2 0.00000 0.00000 0.42973 -0.08896 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.52817 0.00000 0.00000 0.00000 -0.10326
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40 14F 0 0.00000 0.00000 -0.31471 0.23316 0.00000
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41 14F+1 0.00000 1.21852 0.00000 0.00000 0.00000
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42 14F-1 1.60545 0.00000 0.00000 0.00000 -1.08415
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43 14F+2 0.00000 0.00000 -0.90207 0.05099 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 -0.61515 0.00000 0.00000 0.00000
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50 15G+2 0.00000 0.00000 -0.07082 -0.21592 0.00000
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51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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53 15G-3 -0.72499 0.00000 0.00000 0.00000 -0.12366
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54 15G+4 0.00000 0.00000 0.44697 0.15072 0.00000
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55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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56 2 C 1S 0.00000 0.00000 0.00774 -0.01641 0.00000
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57 2S 0.00000 0.00000 0.00496 0.11055 0.00000
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58 3S 0.00000 0.00000 0.39421 0.26202 0.00000
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59 4S 0.00000 0.00000 -0.56177 4.29622 0.00000
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60 5S 0.00000 0.00000 -0.03402 1.11366 0.00000
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61 6PX 0.00000 0.40139 0.00000 0.00000 0.00000
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62 6PY 0.13961 0.00000 0.00000 0.00000 -0.77588
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63 6PZ 0.00000 0.00000 0.06942 0.42705 0.00000
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65 7PY 0.46308 0.00000 0.00000 0.00000 2.10446
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68 8PY -7.23685 0.00000 0.00000 0.00000 0.19192
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82 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 12D 0 0.00000 0.00000 0.79249 0.26172 0.00000
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87 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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88 13F 0 0.00000 0.00000 0.02808 0.23372 0.00000
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89 13F+1 0.00000 0.40318 0.00000 0.00000 0.00000
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90 13F-1 0.26021 0.00000 0.00000 0.00000 0.19171
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91 13F+2 0.00000 0.00000 0.04966 0.48175 0.00000
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92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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93 13F+3 0.00000 -0.11256 0.00000 0.00000 0.00000
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94 13F-3 -0.52817 0.00000 0.00000 0.00000 -0.10326
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95 14F 0 0.00000 0.00000 -0.31471 -0.23316 0.00000
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96 14F+1 0.00000 -1.21852 0.00000 0.00000 0.00000
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97 14F-1 -1.60545 0.00000 0.00000 0.00000 -1.08415
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98 14F+2 0.00000 0.00000 -0.90207 -0.05099 0.00000
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99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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100 14F+3 0.00000 0.61515 0.00000 0.00000 0.00000
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101 14F-3 1.04014 0.00000 0.00000 0.00000 -0.21461
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102 15G 0 0.00000 0.00000 0.50963 -0.24295 0.00000
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103 15G+1 0.00000 -0.33385 0.00000 0.00000 0.00000
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104 15G-1 -0.43854 0.00000 0.00000 0.00000 0.11476
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105 15G+2 0.00000 0.00000 0.07082 -0.21592 0.00000
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106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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107 15G+3 0.00000 -0.72169 0.00000 0.00000 0.00000
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108 15G-3 -0.72499 0.00000 0.00000 0.00000 0.12366
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109 15G+4 0.00000 0.00000 -0.44697 0.15072 0.00000
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110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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111 3 H 1S 0.04253 0.00000 0.01312 -0.16416 -0.30689
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|
112 2S -1.38900 0.00000 -1.28138 -0.03827 0.46092
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113 3S -2.21346 0.00000 -1.75208 -2.84817 -1.05726
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114 4S -0.11094 0.00000 -0.00625 -0.06370 -0.08065
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115 5PX 0.00000 0.05907 0.00000 0.00000 0.00000
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116 5PY 0.03898 0.00000 -0.06915 -0.33274 -0.29975
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117 5PZ -0.05605 0.00000 0.00804 -0.11499 -0.06494
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118 6PX 0.00000 -0.59613 0.00000 0.00000 0.00000
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119 6PY 0.34396 0.00000 0.55822 0.94278 0.39373
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|
120 6PZ 0.24294 0.00000 0.41695 0.30384 0.70859
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121 7PX 0.00000 -0.34377 0.00000 0.00000 0.00000
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122 7PY 0.39631 0.00000 0.30936 1.02814 0.13594
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123 7PZ 0.51421 0.00000 0.45169 0.45325 0.74982
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124 8D 0 0.00577 0.00000 0.02758 -0.11732 0.03222
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125 8D+1 0.00000 -0.04984 0.00000 0.00000 0.00000
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126 8D-1 -0.04923 0.00000 -0.12718 0.02369 0.10841
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127 8D+2 0.08824 0.00000 0.10246 -0.02391 -0.00898
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128 8D-2 0.00000 -0.04366 0.00000 0.00000 0.00000
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129 9D 0 -0.19610 0.00000 -0.11298 0.13430 -0.30949
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130 9D+1 0.00000 0.23096 0.00000 0.00000 0.00000
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131 9D-1 0.19295 0.00000 -0.15584 -0.27883 -0.58454
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|
132 9D+2 -0.07554 0.00000 -0.07035 0.43248 0.14793
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133 9D-2 0.00000 0.43935 0.00000 0.00000 0.00000
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134 10F 0 -0.01309 0.00000 0.04498 0.14295 -0.13920
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135 10F+1 0.00000 0.02212 0.00000 0.00000 0.00000
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136 10F-1 0.05120 0.00000 -0.06980 0.06976 0.10226
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137 10F+2 0.08211 0.00000 -0.34164 -0.14352 0.07041
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138 10F-2 0.00000 -0.03238 0.00000 0.00000 0.00000
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139 10F+3 0.00000 -0.00133 0.00000 0.00000 0.00000
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140 10F-3 -0.07002 0.00000 0.03896 0.01567 -0.10852
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141 4 H 1S -0.04253 0.00000 0.01312 -0.16416 0.30689
|
|
142 2S 1.38900 0.00000 -1.28138 -0.03827 -0.46092
|
|
143 3S 2.21346 0.00000 -1.75208 -2.84817 1.05726
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144 4S 0.11094 0.00000 -0.00625 -0.06370 0.08065
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145 5PX 0.00000 0.05907 0.00000 0.00000 0.00000
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146 5PY 0.03898 0.00000 0.06915 0.33274 -0.29975
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147 5PZ 0.05605 0.00000 0.00804 -0.11499 0.06494
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148 6PX 0.00000 -0.59613 0.00000 0.00000 0.00000
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149 6PY 0.34396 0.00000 -0.55822 -0.94278 0.39373
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150 6PZ -0.24294 0.00000 0.41695 0.30384 -0.70859
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151 7PX 0.00000 -0.34377 0.00000 0.00000 0.00000
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152 7PY 0.39631 0.00000 -0.30936 -1.02814 0.13594
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153 7PZ -0.51421 0.00000 0.45169 0.45325 -0.74982
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154 8D 0 -0.00577 0.00000 0.02758 -0.11732 -0.03222
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155 8D+1 0.00000 -0.04984 0.00000 0.00000 0.00000
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156 8D-1 -0.04923 0.00000 0.12718 -0.02369 0.10841
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157 8D+2 -0.08824 0.00000 0.10246 -0.02391 0.00898
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158 8D-2 0.00000 0.04366 0.00000 0.00000 0.00000
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159 9D 0 0.19610 0.00000 -0.11298 0.13430 0.30949
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160 9D+1 0.00000 0.23096 0.00000 0.00000 0.00000
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161 9D-1 0.19295 0.00000 0.15584 0.27883 -0.58454
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162 9D+2 0.07554 0.00000 -0.07035 0.43248 -0.14793
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163 9D-2 0.00000 -0.43935 0.00000 0.00000 0.00000
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164 10F 0 0.01309 0.00000 0.04498 0.14295 0.13920
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165 10F+1 0.00000 0.02212 0.00000 0.00000 0.00000
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166 10F-1 0.05120 0.00000 0.06980 -0.06976 0.10226
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167 10F+2 -0.08211 0.00000 -0.34164 -0.14352 -0.07041
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168 10F-2 0.00000 0.03238 0.00000 0.00000 0.00000
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169 10F+3 0.00000 -0.00133 0.00000 0.00000 0.00000
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170 10F-3 -0.07002 0.00000 -0.03896 -0.01567 -0.10852
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171 5 H 1S -0.04253 0.00000 -0.01312 -0.16416 -0.30689
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|
172 2S 1.38900 0.00000 1.28138 -0.03827 0.46092
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|
173 3S 2.21346 0.00000 1.75208 -2.84817 -1.05726
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174 4S 0.11094 0.00000 0.00625 -0.06370 -0.08065
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175 5PX 0.00000 -0.05907 0.00000 0.00000 0.00000
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176 5PY -0.03898 0.00000 0.06915 -0.33274 -0.29975
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177 5PZ -0.05605 0.00000 0.00804 0.11499 0.06494
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178 6PX 0.00000 0.59613 0.00000 0.00000 0.00000
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179 6PY -0.34396 0.00000 -0.55822 0.94278 0.39373
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|
180 6PZ 0.24294 0.00000 0.41695 -0.30384 -0.70859
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181 7PX 0.00000 0.34377 0.00000 0.00000 0.00000
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182 7PY -0.39631 0.00000 -0.30936 1.02814 0.13594
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|
183 7PZ 0.51421 0.00000 0.45169 -0.45325 -0.74982
|
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184 8D 0 -0.00577 0.00000 -0.02758 -0.11732 0.03222
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185 8D+1 0.00000 -0.04984 0.00000 0.00000 0.00000
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186 8D-1 -0.04923 0.00000 -0.12718 -0.02369 -0.10841
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187 8D+2 -0.08824 0.00000 -0.10246 -0.02391 -0.00898
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188 8D-2 0.00000 0.04366 0.00000 0.00000 0.00000
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189 9D 0 0.19610 0.00000 0.11298 0.13430 -0.30949
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190 9D+1 0.00000 0.23096 0.00000 0.00000 0.00000
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191 9D-1 0.19295 0.00000 -0.15584 0.27883 0.58454
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192 9D+2 0.07554 0.00000 0.07035 0.43248 0.14793
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193 9D-2 0.00000 -0.43935 0.00000 0.00000 0.00000
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194 10F 0 -0.01309 0.00000 0.04498 -0.14295 0.13920
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195 10F+1 0.00000 -0.02212 0.00000 0.00000 0.00000
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196 10F-1 -0.05120 0.00000 0.06980 0.06976 0.10226
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197 10F+2 0.08211 0.00000 -0.34164 0.14352 -0.07041
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198 10F-2 0.00000 -0.03238 0.00000 0.00000 0.00000
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199 10F+3 0.00000 0.00133 0.00000 0.00000 0.00000
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200 10F-3 0.07002 0.00000 -0.03896 0.01567 -0.10852
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201 6 H 1S 0.04253 0.00000 -0.01312 -0.16416 0.30689
|
|
202 2S -1.38900 0.00000 1.28138 -0.03827 -0.46092
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203 3S -2.21346 0.00000 1.75208 -2.84817 1.05726
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204 4S -0.11094 0.00000 0.00625 -0.06370 0.08065
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205 5PX 0.00000 -0.05907 0.00000 0.00000 0.00000
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206 5PY -0.03898 0.00000 -0.06915 0.33274 -0.29975
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207 5PZ 0.05605 0.00000 0.00804 0.11499 -0.06494
|
|
208 6PX 0.00000 0.59613 0.00000 0.00000 0.00000
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209 6PY -0.34396 0.00000 0.55822 -0.94278 0.39373
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210 6PZ -0.24294 0.00000 0.41695 -0.30384 0.70859
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211 7PX 0.00000 0.34377 0.00000 0.00000 0.00000
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212 7PY -0.39631 0.00000 0.30936 -1.02814 0.13594
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213 7PZ -0.51421 0.00000 0.45169 -0.45325 0.74982
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214 8D 0 0.00577 0.00000 -0.02758 -0.11732 -0.03222
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215 8D+1 0.00000 -0.04984 0.00000 0.00000 0.00000
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216 8D-1 -0.04923 0.00000 0.12718 0.02369 -0.10841
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217 8D+2 0.08824 0.00000 -0.10246 -0.02391 0.00898
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218 8D-2 0.00000 -0.04366 0.00000 0.00000 0.00000
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219 9D 0 -0.19610 0.00000 0.11298 0.13430 0.30949
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220 9D+1 0.00000 0.23096 0.00000 0.00000 0.00000
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221 9D-1 0.19295 0.00000 0.15584 -0.27883 0.58454
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222 9D+2 -0.07554 0.00000 0.07035 0.43248 -0.14793
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223 9D-2 0.00000 0.43935 0.00000 0.00000 0.00000
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224 10F 0 0.01309 0.00000 0.04498 -0.14295 -0.13920
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225 10F+1 0.00000 -0.02212 0.00000 0.00000 0.00000
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226 10F-1 -0.05120 0.00000 -0.06980 -0.06976 0.10226
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|
227 10F+2 -0.08211 0.00000 -0.34164 0.14352 0.07041
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228 10F-2 0.00000 0.03238 0.00000 0.00000 0.00000
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229 10F+3 0.00000 0.00133 0.00000 0.00000 0.00000
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|
230 10F-3 0.07002 0.00000 0.03896 -0.01567 -0.10852
|
|
161 162 163 164 165
|
|
(B1G)--V (B1U)--V (B3U)--V (B3G)--V (AU)--V
|
|
Eigenvalues -- 7.06587 7.15638 7.17888 7.29342 7.30797
|
|
1 1 C 1S 0.00000 -0.01645 0.00000 0.00000 0.00000
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2 2S 0.00000 0.04454 0.00000 0.00000 0.00000
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3 3S 0.00000 -0.21480 0.00000 0.00000 0.00000
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4 4S 0.00000 4.63909 0.00000 0.00000 0.00000
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5 5S 0.00000 2.68217 0.00000 0.00000 0.00000
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6 6PX 0.00000 0.00000 0.18620 0.00000 0.00000
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7 6PY 0.00000 0.00000 0.00000 0.33711 0.00000
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|
8 6PZ 0.00000 -0.36164 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 -0.38013 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 -0.76463 0.00000
|
|
11 7PZ 0.00000 1.55073 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 -0.21070 0.00000 0.00000
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|
13 8PY 0.00000 0.00000 0.00000 -1.86769 0.00000
|
|
14 8PZ 0.00000 -0.96927 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 -0.00167 0.00000 0.00000
|
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16 9PY 0.00000 0.00000 0.00000 -1.18435 0.00000
|
|
17 9PZ 0.00000 -0.50725 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.24603 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.59050 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.23419 0.00000
|
|
21 10D+2 0.00000 -0.16910 0.00000 0.00000 0.00000
|
|
22 10D-2 -0.92952 0.00000 0.00000 0.00000 -0.79808
|
|
23 11D 0 0.00000 0.35139 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 -0.21838 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 -1.23721 0.00000
|
|
26 11D+2 0.00000 -0.18760 0.00000 0.00000 0.00000
|
|
27 11D-2 1.80111 0.00000 0.00000 0.00000 1.82815
|
|
28 12D 0 0.00000 0.50284 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 -0.10142 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 -0.04660 0.00000
|
|
31 12D+2 0.00000 0.11629 0.00000 0.00000 0.00000
|
|
32 12D-2 0.29133 0.00000 0.00000 0.00000 0.32506
|
|
33 13F 0 0.00000 -0.57422 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00987 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 -0.20472 0.00000
|
|
36 13F+2 0.00000 -0.36145 0.00000 0.00000 0.00000
|
|
37 13F-2 0.30756 0.00000 0.00000 0.00000 0.12673
|
|
38 13F+3 0.00000 0.00000 0.14015 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.32039 0.00000
|
|
40 14F 0 0.00000 1.01530 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.36621 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 -0.04559 0.00000
|
|
43 14F+2 0.00000 0.98412 0.00000 0.00000 0.00000
|
|
44 14F-2 0.62676 0.00000 0.00000 0.00000 0.17519
|
|
45 14F+3 0.00000 0.00000 0.26897 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.10885 0.00000
|
|
47 15G 0 0.00000 -0.39341 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 -0.19632 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 -0.31744 0.00000
|
|
50 15G+2 0.00000 -0.29108 0.00000 0.00000 0.00000
|
|
51 15G-2 0.12340 0.00000 0.00000 0.00000 0.53543
|
|
52 15G+3 0.00000 0.00000 0.11791 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.30689 0.00000
|
|
54 15G+4 0.00000 -0.11580 0.00000 0.00000 0.00000
|
|
55 15G-4 -0.49316 0.00000 0.00000 0.00000 -0.52481
|
|
56 2 C 1S 0.00000 0.01645 0.00000 0.00000 0.00000
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57 2S 0.00000 -0.04454 0.00000 0.00000 0.00000
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58 3S 0.00000 0.21480 0.00000 0.00000 0.00000
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59 4S 0.00000 -4.63909 0.00000 0.00000 0.00000
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60 5S 0.00000 -2.68217 0.00000 0.00000 0.00000
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61 6PX 0.00000 0.00000 0.18620 0.00000 0.00000
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62 6PY 0.00000 0.00000 0.00000 -0.33711 0.00000
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63 6PZ 0.00000 -0.36164 0.00000 0.00000 0.00000
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64 7PX 0.00000 0.00000 -0.38013 0.00000 0.00000
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65 7PY 0.00000 0.00000 0.00000 0.76463 0.00000
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66 7PZ 0.00000 1.55073 0.00000 0.00000 0.00000
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67 8PX 0.00000 0.00000 -0.21070 0.00000 0.00000
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68 8PY 0.00000 0.00000 0.00000 1.86769 0.00000
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69 8PZ 0.00000 -0.96927 0.00000 0.00000 0.00000
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70 9PX 0.00000 0.00000 -0.00167 0.00000 0.00000
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71 9PY 0.00000 0.00000 0.00000 1.18435 0.00000
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72 9PZ 0.00000 -0.50725 0.00000 0.00000 0.00000
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73 10D 0 0.00000 0.24603 0.00000 0.00000 0.00000
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74 10D+1 0.00000 0.00000 -0.59050 0.00000 0.00000
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75 10D-1 0.00000 0.00000 0.00000 0.23419 0.00000
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76 10D+2 0.00000 0.16910 0.00000 0.00000 0.00000
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77 10D-2 -0.92952 0.00000 0.00000 0.00000 0.79808
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78 11D 0 0.00000 -0.35139 0.00000 0.00000 0.00000
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79 11D+1 0.00000 0.00000 0.21838 0.00000 0.00000
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80 11D-1 0.00000 0.00000 0.00000 -1.23721 0.00000
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81 11D+2 0.00000 0.18760 0.00000 0.00000 0.00000
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82 11D-2 1.80111 0.00000 0.00000 0.00000 -1.82815
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83 12D 0 0.00000 -0.50284 0.00000 0.00000 0.00000
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84 12D+1 0.00000 0.00000 0.10142 0.00000 0.00000
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85 12D-1 0.00000 0.00000 0.00000 -0.04660 0.00000
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86 12D+2 0.00000 -0.11629 0.00000 0.00000 0.00000
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87 12D-2 0.29133 0.00000 0.00000 0.00000 -0.32506
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88 13F 0 0.00000 -0.57422 0.00000 0.00000 0.00000
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89 13F+1 0.00000 0.00000 0.00987 0.00000 0.00000
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90 13F-1 0.00000 0.00000 0.00000 0.20472 0.00000
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91 13F+2 0.00000 -0.36145 0.00000 0.00000 0.00000
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|
92 13F-2 -0.30756 0.00000 0.00000 0.00000 0.12673
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93 13F+3 0.00000 0.00000 0.14015 0.00000 0.00000
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94 13F-3 0.00000 0.00000 0.00000 -0.32039 0.00000
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95 14F 0 0.00000 1.01530 0.00000 0.00000 0.00000
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96 14F+1 0.00000 0.00000 0.36621 0.00000 0.00000
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97 14F-1 0.00000 0.00000 0.00000 0.04559 0.00000
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98 14F+2 0.00000 0.98412 0.00000 0.00000 0.00000
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99 14F-2 -0.62676 0.00000 0.00000 0.00000 0.17519
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100 14F+3 0.00000 0.00000 0.26897 0.00000 0.00000
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101 14F-3 0.00000 0.00000 0.00000 -0.10885 0.00000
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102 15G 0 0.00000 0.39341 0.00000 0.00000 0.00000
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103 15G+1 0.00000 0.00000 0.19632 0.00000 0.00000
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104 15G-1 0.00000 0.00000 0.00000 -0.31744 0.00000
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105 15G+2 0.00000 0.29108 0.00000 0.00000 0.00000
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106 15G-2 0.12340 0.00000 0.00000 0.00000 -0.53543
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107 15G+3 0.00000 0.00000 -0.11791 0.00000 0.00000
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|
108 15G-3 0.00000 0.00000 0.00000 0.30689 0.00000
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|
109 15G+4 0.00000 0.11580 0.00000 0.00000 0.00000
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|
110 15G-4 -0.49316 0.00000 0.00000 0.00000 0.52481
|
|
111 3 H 1S 0.00000 -0.11220 0.00000 0.16014 0.00000
|
|
112 2S 0.00000 0.83810 0.00000 0.23878 0.00000
|
|
113 3S 0.00000 -2.13521 0.00000 2.04176 0.00000
|
|
114 4S 0.00000 -0.06478 0.00000 0.30384 0.00000
|
|
115 5PX -0.08316 0.00000 -0.02149 0.00000 -0.04928
|
|
116 5PY 0.00000 -0.34421 0.00000 0.35518 0.00000
|
|
117 5PZ 0.00000 0.04237 0.00000 0.15005 0.00000
|
|
118 6PX -0.59595 0.00000 0.16982 0.00000 -0.53204
|
|
119 6PY 0.00000 0.77075 0.00000 -0.92280 0.00000
|
|
120 6PZ 0.00000 -0.01776 0.00000 -0.33592 0.00000
|
|
121 7PX -0.54038 0.00000 0.11776 0.00000 -0.46229
|
|
122 7PY 0.00000 0.94840 0.00000 -0.49984 0.00000
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|
123 7PZ 0.00000 0.50031 0.00000 -0.36865 0.00000
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|
124 8D 0 0.00000 -0.11134 0.00000 0.03228 0.00000
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|
125 8D+1 -0.06818 0.00000 -0.05432 0.00000 0.03168
|
|
126 8D-1 0.00000 0.10062 0.00000 0.03317 0.00000
|
|
127 8D+2 0.00000 -0.02925 0.00000 0.00038 0.00000
|
|
128 8D-2 -0.07539 0.00000 0.08977 0.00000 -0.15644
|
|
129 9D 0 0.00000 0.17189 0.00000 -0.08608 0.00000
|
|
130 9D+1 0.45511 0.00000 -0.17916 0.00000 0.39035
|
|
131 9D-1 0.00000 -0.33151 0.00000 0.09980 0.00000
|
|
132 9D+2 0.00000 0.53895 0.00000 -0.36217 0.00000
|
|
133 9D-2 0.63613 0.00000 -0.07326 0.00000 0.62547
|
|
134 10F 0 0.00000 -0.04617 0.00000 -0.26002 0.00000
|
|
135 10F+1 -0.09357 0.00000 0.26099 0.00000 -0.20976
|
|
136 10F-1 0.00000 -0.05648 0.00000 0.04965 0.00000
|
|
137 10F+2 0.00000 -0.12632 0.00000 -0.10652 0.00000
|
|
138 10F-2 -0.11919 0.00000 0.08969 0.00000 -0.08447
|
|
139 10F+3 0.05756 0.00000 0.26120 0.00000 0.17510
|
|
140 10F-3 0.00000 0.08728 0.00000 0.30203 0.00000
|
|
141 4 H 1S 0.00000 -0.11220 0.00000 -0.16014 0.00000
|
|
142 2S 0.00000 0.83810 0.00000 -0.23878 0.00000
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|
143 3S 0.00000 -2.13521 0.00000 -2.04176 0.00000
|
|
144 4S 0.00000 -0.06478 0.00000 -0.30384 0.00000
|
|
145 5PX 0.08316 0.00000 -0.02149 0.00000 0.04928
|
|
146 5PY 0.00000 0.34421 0.00000 0.35518 0.00000
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|
147 5PZ 0.00000 0.04237 0.00000 -0.15005 0.00000
|
|
148 6PX 0.59595 0.00000 0.16982 0.00000 0.53204
|
|
149 6PY 0.00000 -0.77075 0.00000 -0.92280 0.00000
|
|
150 6PZ 0.00000 -0.01776 0.00000 0.33592 0.00000
|
|
151 7PX 0.54038 0.00000 0.11776 0.00000 0.46229
|
|
152 7PY 0.00000 -0.94840 0.00000 -0.49984 0.00000
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|
153 7PZ 0.00000 0.50031 0.00000 0.36865 0.00000
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|
154 8D 0 0.00000 -0.11134 0.00000 -0.03228 0.00000
|
|
155 8D+1 0.06818 0.00000 -0.05432 0.00000 -0.03168
|
|
156 8D-1 0.00000 -0.10062 0.00000 0.03317 0.00000
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|
157 8D+2 0.00000 -0.02925 0.00000 -0.00038 0.00000
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|
158 8D-2 -0.07539 0.00000 -0.08977 0.00000 -0.15644
|
|
159 9D 0 0.00000 0.17189 0.00000 0.08608 0.00000
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|
160 9D+1 -0.45511 0.00000 -0.17916 0.00000 -0.39035
|
|
161 9D-1 0.00000 0.33151 0.00000 0.09980 0.00000
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|
162 9D+2 0.00000 0.53895 0.00000 0.36217 0.00000
|
|
163 9D-2 0.63613 0.00000 0.07326 0.00000 0.62547
|
|
164 10F 0 0.00000 -0.04617 0.00000 0.26002 0.00000
|
|
165 10F+1 0.09357 0.00000 0.26099 0.00000 0.20976
|
|
166 10F-1 0.00000 0.05648 0.00000 0.04965 0.00000
|
|
167 10F+2 0.00000 -0.12632 0.00000 0.10652 0.00000
|
|
168 10F-2 -0.11919 0.00000 -0.08969 0.00000 -0.08447
|
|
169 10F+3 -0.05756 0.00000 0.26120 0.00000 -0.17510
|
|
170 10F-3 0.00000 -0.08728 0.00000 0.30203 0.00000
|
|
171 5 H 1S 0.00000 0.11220 0.00000 -0.16014 0.00000
|
|
172 2S 0.00000 -0.83810 0.00000 -0.23878 0.00000
|
|
173 3S 0.00000 2.13521 0.00000 -2.04176 0.00000
|
|
174 4S 0.00000 0.06478 0.00000 -0.30384 0.00000
|
|
175 5PX -0.08316 0.00000 -0.02149 0.00000 0.04928
|
|
176 5PY 0.00000 0.34421 0.00000 -0.35518 0.00000
|
|
177 5PZ 0.00000 0.04237 0.00000 0.15005 0.00000
|
|
178 6PX -0.59595 0.00000 0.16982 0.00000 0.53204
|
|
179 6PY 0.00000 -0.77075 0.00000 0.92280 0.00000
|
|
180 6PZ 0.00000 -0.01776 0.00000 -0.33592 0.00000
|
|
181 7PX -0.54038 0.00000 0.11776 0.00000 0.46229
|
|
182 7PY 0.00000 -0.94840 0.00000 0.49984 0.00000
|
|
183 7PZ 0.00000 0.50031 0.00000 -0.36865 0.00000
|
|
184 8D 0 0.00000 0.11134 0.00000 -0.03228 0.00000
|
|
185 8D+1 0.06818 0.00000 0.05432 0.00000 0.03168
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|
186 8D-1 0.00000 0.10062 0.00000 0.03317 0.00000
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|
187 8D+2 0.00000 0.02925 0.00000 -0.00038 0.00000
|
|
188 8D-2 -0.07539 0.00000 0.08977 0.00000 0.15644
|
|
189 9D 0 0.00000 -0.17189 0.00000 0.08608 0.00000
|
|
190 9D+1 -0.45511 0.00000 0.17916 0.00000 0.39035
|
|
191 9D-1 0.00000 -0.33151 0.00000 0.09980 0.00000
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|
192 9D+2 0.00000 -0.53895 0.00000 0.36217 0.00000
|
|
193 9D-2 0.63613 0.00000 -0.07326 0.00000 -0.62547
|
|
194 10F 0 0.00000 -0.04617 0.00000 -0.26002 0.00000
|
|
195 10F+1 -0.09357 0.00000 0.26099 0.00000 0.20976
|
|
196 10F-1 0.00000 0.05648 0.00000 -0.04965 0.00000
|
|
197 10F+2 0.00000 -0.12632 0.00000 -0.10652 0.00000
|
|
198 10F-2 0.11919 0.00000 -0.08969 0.00000 -0.08447
|
|
199 10F+3 0.05756 0.00000 0.26120 0.00000 -0.17510
|
|
200 10F-3 0.00000 -0.08728 0.00000 -0.30203 0.00000
|
|
201 6 H 1S 0.00000 0.11220 0.00000 0.16014 0.00000
|
|
202 2S 0.00000 -0.83810 0.00000 0.23878 0.00000
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|
203 3S 0.00000 2.13521 0.00000 2.04176 0.00000
|
|
204 4S 0.00000 0.06478 0.00000 0.30384 0.00000
|
|
205 5PX 0.08316 0.00000 -0.02149 0.00000 -0.04928
|
|
206 5PY 0.00000 -0.34421 0.00000 -0.35518 0.00000
|
|
207 5PZ 0.00000 0.04237 0.00000 -0.15005 0.00000
|
|
208 6PX 0.59595 0.00000 0.16982 0.00000 -0.53204
|
|
209 6PY 0.00000 0.77075 0.00000 0.92280 0.00000
|
|
210 6PZ 0.00000 -0.01776 0.00000 0.33592 0.00000
|
|
211 7PX 0.54038 0.00000 0.11776 0.00000 -0.46229
|
|
212 7PY 0.00000 0.94840 0.00000 0.49984 0.00000
|
|
213 7PZ 0.00000 0.50031 0.00000 0.36865 0.00000
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|
214 8D 0 0.00000 0.11134 0.00000 0.03228 0.00000
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|
215 8D+1 -0.06818 0.00000 0.05432 0.00000 -0.03168
|
|
216 8D-1 0.00000 -0.10062 0.00000 0.03317 0.00000
|
|
217 8D+2 0.00000 0.02925 0.00000 0.00038 0.00000
|
|
218 8D-2 -0.07539 0.00000 -0.08977 0.00000 0.15644
|
|
219 9D 0 0.00000 -0.17189 0.00000 -0.08608 0.00000
|
|
220 9D+1 0.45511 0.00000 0.17916 0.00000 -0.39035
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|
221 9D-1 0.00000 0.33151 0.00000 0.09980 0.00000
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|
222 9D+2 0.00000 -0.53895 0.00000 -0.36217 0.00000
|
|
223 9D-2 0.63613 0.00000 0.07326 0.00000 -0.62547
|
|
224 10F 0 0.00000 -0.04617 0.00000 0.26002 0.00000
|
|
225 10F+1 0.09357 0.00000 0.26099 0.00000 -0.20976
|
|
226 10F-1 0.00000 -0.05648 0.00000 -0.04965 0.00000
|
|
227 10F+2 0.00000 -0.12632 0.00000 0.10652 0.00000
|
|
228 10F-2 0.11919 0.00000 0.08969 0.00000 -0.08447
|
|
229 10F+3 -0.05756 0.00000 0.26120 0.00000 0.17510
|
|
230 10F-3 0.00000 0.08728 0.00000 -0.30203 0.00000
|
|
166 167 168 169 170
|
|
(B1U)--V (B2G)--V (B2G)--V (B3U)--V (B2U)--V
|
|
Eigenvalues -- 7.35236 7.38598 7.71507 7.71966 7.72504
|
|
1 1 C 1S -0.02958 0.00000 0.00000 0.00000 0.00000
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|
2 2S 0.02953 0.00000 0.00000 0.00000 0.00000
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|
3 3S 0.91478 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -5.63954 0.00000 0.00000 0.00000 0.00000
|
|
5 5S -3.29918 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 -0.16140 -0.06038 -0.23785 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.07546
|
|
8 6PZ -0.14526 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.34444 0.16118 0.62170 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.64937
|
|
11 7PZ 0.10064 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 -0.47047 0.09329 0.08463 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 2.50068
|
|
14 8PZ 7.81961 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 -0.07312 0.03094 0.10857 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00849
|
|
17 9PZ 1.46331 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.31841 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 -0.86225 -0.34203 -0.31611 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.08320
|
|
21 10D+2 -0.05147 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.55666 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 1.61919 1.19686 0.41264 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.29417
|
|
26 11D+2 0.00476 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -1.23306 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.82022 0.15062 0.10333 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.92108
|
|
31 12D+2 -0.31627 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.18552 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.18249 0.19761 0.35212 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 -0.06590
|
|
36 13F+2 0.47065 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 -0.03873 0.08928 -0.14376 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.35750
|
|
40 14F 0 0.44632 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 -0.79704 0.00566 -0.12881 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.19200
|
|
43 14F+2 -0.48486 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 -0.72366 -0.00052 0.03437 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.17604
|
|
47 15G 0 -0.02717 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 -0.22936 0.30384 0.39215 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 -0.54530
|
|
50 15G+2 -0.90792 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 -0.37241 -0.39420 -0.08763 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.09924
|
|
54 15G+4 -0.06488 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 C 1S 0.02958 0.00000 0.00000 0.00000 0.00000
|
|
57 2S -0.02953 0.00000 0.00000 0.00000 0.00000
|
|
58 3S -0.91478 0.00000 0.00000 0.00000 0.00000
|
|
59 4S 5.63954 0.00000 0.00000 0.00000 0.00000
|
|
60 5S 3.29918 0.00000 0.00000 0.00000 0.00000
|
|
61 6PX 0.00000 0.16140 0.06038 -0.23785 0.00000
|
|
62 6PY 0.00000 0.00000 0.00000 0.00000 -0.07546
|
|
63 6PZ -0.14526 0.00000 0.00000 0.00000 0.00000
|
|
64 7PX 0.00000 -0.34444 -0.16118 0.62170 0.00000
|
|
65 7PY 0.00000 0.00000 0.00000 0.00000 -0.64937
|
|
66 7PZ 0.10064 0.00000 0.00000 0.00000 0.00000
|
|
67 8PX 0.00000 0.47047 -0.09329 0.08463 0.00000
|
|
68 8PY 0.00000 0.00000 0.00000 0.00000 2.50068
|
|
69 8PZ 7.81961 0.00000 0.00000 0.00000 0.00000
|
|
70 9PX 0.00000 0.07312 -0.03094 0.10857 0.00000
|
|
71 9PY 0.00000 0.00000 0.00000 0.00000 0.00849
|
|
72 9PZ 1.46331 0.00000 0.00000 0.00000 0.00000
|
|
73 10D 0 -0.31841 0.00000 0.00000 0.00000 0.00000
|
|
74 10D+1 0.00000 -0.86225 -0.34203 0.31611 0.00000
|
|
75 10D-1 0.00000 0.00000 0.00000 0.00000 0.08320
|
|
76 10D+2 0.05147 0.00000 0.00000 0.00000 0.00000
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 11D 0 0.55666 0.00000 0.00000 0.00000 0.00000
|
|
79 11D+1 0.00000 1.61919 1.19686 -0.41264 0.00000
|
|
80 11D-1 0.00000 0.00000 0.00000 0.00000 -0.29417
|
|
81 11D+2 -0.00476 0.00000 0.00000 0.00000 0.00000
|
|
82 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 12D 0 1.23306 0.00000 0.00000 0.00000 0.00000
|
|
84 12D+1 0.00000 0.82022 0.15062 -0.10333 0.00000
|
|
85 12D-1 0.00000 0.00000 0.00000 0.00000 -0.92108
|
|
86 12D+2 0.31627 0.00000 0.00000 0.00000 0.00000
|
|
87 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 13F 0 -0.18552 0.00000 0.00000 0.00000 0.00000
|
|
89 13F+1 0.00000 -0.18249 -0.19761 0.35212 0.00000
|
|
90 13F-1 0.00000 0.00000 0.00000 0.00000 -0.06590
|
|
91 13F+2 0.47065 0.00000 0.00000 0.00000 0.00000
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 13F+3 0.00000 0.03873 -0.08928 -0.14376 0.00000
|
|
94 13F-3 0.00000 0.00000 0.00000 0.00000 0.35750
|
|
95 14F 0 0.44632 0.00000 0.00000 0.00000 0.00000
|
|
96 14F+1 0.00000 0.79704 -0.00566 -0.12881 0.00000
|
|
97 14F-1 0.00000 0.00000 0.00000 0.00000 -0.19200
|
|
98 14F+2 -0.48486 0.00000 0.00000 0.00000 0.00000
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 14F+3 0.00000 0.72366 0.00052 0.03437 0.00000
|
|
101 14F-3 0.00000 0.00000 0.00000 0.00000 -0.17604
|
|
102 15G 0 0.02717 0.00000 0.00000 0.00000 0.00000
|
|
103 15G+1 0.00000 -0.22936 0.30384 -0.39215 0.00000
|
|
104 15G-1 0.00000 0.00000 0.00000 0.00000 0.54530
|
|
105 15G+2 0.90792 0.00000 0.00000 0.00000 0.00000
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 15G+3 0.00000 -0.37241 -0.39420 0.08763 0.00000
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 -0.09924
|
|
109 15G+4 0.06488 0.00000 0.00000 0.00000 0.00000
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 3 H 1S 0.11214 0.00000 0.00000 0.00000 0.14687
|
|
112 2S -0.61149 0.00000 0.00000 0.00000 -0.57811
|
|
113 3S -1.04741 0.00000 0.00000 0.00000 -1.29940
|
|
114 4S -0.21044 0.00000 0.00000 0.00000 0.06070
|
|
115 5PX 0.00000 0.00047 -0.01856 -0.51845 0.00000
|
|
116 5PY 0.07388 0.00000 0.00000 0.00000 0.12932
|
|
117 5PZ 0.13652 0.00000 0.00000 0.00000 -0.22929
|
|
118 6PX 0.00000 -0.48217 -0.21898 0.39999 0.00000
|
|
119 6PY 0.29252 0.00000 0.00000 0.00000 -0.17606
|
|
120 6PZ -0.45985 0.00000 0.00000 0.00000 0.45244
|
|
121 7PX 0.00000 -0.43632 -0.20690 -0.34992 0.00000
|
|
122 7PY 0.53114 0.00000 0.00000 0.00000 0.31666
|
|
123 7PZ -0.07293 0.00000 0.00000 0.00000 0.00756
|
|
124 8D 0 -0.10449 0.00000 0.00000 0.00000 0.03264
|
|
125 8D+1 0.00000 -0.02093 -0.13323 -0.04211 0.00000
|
|
126 8D-1 -0.06052 0.00000 0.00000 0.00000 0.00651
|
|
127 8D+2 0.03558 0.00000 0.00000 0.00000 0.05079
|
|
128 8D-2 0.00000 -0.14180 -0.02390 -0.04101 0.00000
|
|
129 9D 0 0.39523 0.00000 0.00000 0.00000 0.01643
|
|
130 9D+1 0.00000 0.40667 0.01770 0.04531 0.00000
|
|
131 9D-1 0.26764 0.00000 0.00000 0.00000 0.00302
|
|
132 9D+2 0.19946 0.00000 0.00000 0.00000 -0.35935
|
|
133 9D-2 0.00000 0.41115 0.41005 0.26057 0.00000
|
|
134 10F 0 -0.10631 0.00000 0.00000 0.00000 -0.23260
|
|
135 10F+1 0.00000 0.01104 0.32619 0.08186 0.00000
|
|
136 10F-1 -0.00740 0.00000 0.00000 0.00000 -0.14808
|
|
137 10F+2 0.06028 0.00000 0.00000 0.00000 0.16678
|
|
138 10F-2 0.00000 -0.25409 0.15541 0.01348 0.00000
|
|
139 10F+3 0.00000 -0.13849 0.42331 0.32143 0.00000
|
|
140 10F-3 -0.13593 0.00000 0.00000 0.00000 0.41050
|
|
141 4 H 1S 0.11214 0.00000 0.00000 0.00000 -0.14687
|
|
142 2S -0.61149 0.00000 0.00000 0.00000 0.57811
|
|
143 3S -1.04741 0.00000 0.00000 0.00000 1.29940
|
|
144 4S -0.21044 0.00000 0.00000 0.00000 -0.06070
|
|
145 5PX 0.00000 0.00047 -0.01856 -0.51845 0.00000
|
|
146 5PY -0.07388 0.00000 0.00000 0.00000 0.12932
|
|
147 5PZ 0.13652 0.00000 0.00000 0.00000 0.22929
|
|
148 6PX 0.00000 -0.48217 -0.21898 0.39999 0.00000
|
|
149 6PY -0.29252 0.00000 0.00000 0.00000 -0.17606
|
|
150 6PZ -0.45985 0.00000 0.00000 0.00000 -0.45244
|
|
151 7PX 0.00000 -0.43632 -0.20690 -0.34992 0.00000
|
|
152 7PY -0.53114 0.00000 0.00000 0.00000 0.31666
|
|
153 7PZ -0.07293 0.00000 0.00000 0.00000 -0.00756
|
|
154 8D 0 -0.10449 0.00000 0.00000 0.00000 -0.03264
|
|
155 8D+1 0.00000 -0.02093 -0.13323 -0.04211 0.00000
|
|
156 8D-1 0.06052 0.00000 0.00000 0.00000 0.00651
|
|
157 8D+2 0.03558 0.00000 0.00000 0.00000 -0.05079
|
|
158 8D-2 0.00000 0.14180 0.02390 0.04101 0.00000
|
|
159 9D 0 0.39523 0.00000 0.00000 0.00000 -0.01643
|
|
160 9D+1 0.00000 0.40667 0.01770 0.04531 0.00000
|
|
161 9D-1 -0.26764 0.00000 0.00000 0.00000 0.00302
|
|
162 9D+2 0.19946 0.00000 0.00000 0.00000 0.35935
|
|
163 9D-2 0.00000 -0.41115 -0.41005 -0.26057 0.00000
|
|
164 10F 0 -0.10631 0.00000 0.00000 0.00000 0.23260
|
|
165 10F+1 0.00000 0.01104 0.32619 0.08186 0.00000
|
|
166 10F-1 0.00740 0.00000 0.00000 0.00000 -0.14808
|
|
167 10F+2 0.06028 0.00000 0.00000 0.00000 -0.16678
|
|
168 10F-2 0.00000 0.25409 -0.15541 -0.01348 0.00000
|
|
169 10F+3 0.00000 -0.13849 0.42331 0.32143 0.00000
|
|
170 10F-3 0.13593 0.00000 0.00000 0.00000 0.41050
|
|
171 5 H 1S -0.11214 0.00000 0.00000 0.00000 0.14687
|
|
172 2S 0.61149 0.00000 0.00000 0.00000 -0.57811
|
|
173 3S 1.04741 0.00000 0.00000 0.00000 -1.29940
|
|
174 4S 0.21044 0.00000 0.00000 0.00000 0.06070
|
|
175 5PX 0.00000 -0.00047 0.01856 -0.51845 0.00000
|
|
176 5PY -0.07388 0.00000 0.00000 0.00000 0.12932
|
|
177 5PZ 0.13652 0.00000 0.00000 0.00000 0.22929
|
|
178 6PX 0.00000 0.48217 0.21898 0.39999 0.00000
|
|
179 6PY -0.29252 0.00000 0.00000 0.00000 -0.17606
|
|
180 6PZ -0.45985 0.00000 0.00000 0.00000 -0.45244
|
|
181 7PX 0.00000 0.43632 0.20690 -0.34992 0.00000
|
|
182 7PY -0.53114 0.00000 0.00000 0.00000 0.31666
|
|
183 7PZ -0.07293 0.00000 0.00000 0.00000 -0.00756
|
|
184 8D 0 0.10449 0.00000 0.00000 0.00000 0.03264
|
|
185 8D+1 0.00000 -0.02093 -0.13323 0.04211 0.00000
|
|
186 8D-1 -0.06052 0.00000 0.00000 0.00000 -0.00651
|
|
187 8D+2 -0.03558 0.00000 0.00000 0.00000 0.05079
|
|
188 8D-2 0.00000 0.14180 0.02390 -0.04101 0.00000
|
|
189 9D 0 -0.39523 0.00000 0.00000 0.00000 0.01643
|
|
190 9D+1 0.00000 0.40667 0.01770 -0.04531 0.00000
|
|
191 9D-1 0.26764 0.00000 0.00000 0.00000 -0.00302
|
|
192 9D+2 -0.19946 0.00000 0.00000 0.00000 -0.35935
|
|
193 9D-2 0.00000 -0.41115 -0.41005 0.26057 0.00000
|
|
194 10F 0 -0.10631 0.00000 0.00000 0.00000 0.23260
|
|
195 10F+1 0.00000 -0.01104 -0.32619 0.08186 0.00000
|
|
196 10F-1 0.00740 0.00000 0.00000 0.00000 -0.14808
|
|
197 10F+2 0.06028 0.00000 0.00000 0.00000 -0.16678
|
|
198 10F-2 0.00000 -0.25409 0.15541 -0.01348 0.00000
|
|
199 10F+3 0.00000 0.13849 -0.42331 0.32143 0.00000
|
|
200 10F-3 0.13593 0.00000 0.00000 0.00000 0.41050
|
|
201 6 H 1S -0.11214 0.00000 0.00000 0.00000 -0.14687
|
|
202 2S 0.61149 0.00000 0.00000 0.00000 0.57811
|
|
203 3S 1.04741 0.00000 0.00000 0.00000 1.29940
|
|
204 4S 0.21044 0.00000 0.00000 0.00000 -0.06070
|
|
205 5PX 0.00000 -0.00047 0.01856 -0.51845 0.00000
|
|
206 5PY 0.07388 0.00000 0.00000 0.00000 0.12932
|
|
207 5PZ 0.13652 0.00000 0.00000 0.00000 -0.22929
|
|
208 6PX 0.00000 0.48217 0.21898 0.39999 0.00000
|
|
209 6PY 0.29252 0.00000 0.00000 0.00000 -0.17606
|
|
210 6PZ -0.45985 0.00000 0.00000 0.00000 0.45244
|
|
211 7PX 0.00000 0.43632 0.20690 -0.34992 0.00000
|
|
212 7PY 0.53114 0.00000 0.00000 0.00000 0.31666
|
|
213 7PZ -0.07293 0.00000 0.00000 0.00000 0.00756
|
|
214 8D 0 0.10449 0.00000 0.00000 0.00000 -0.03264
|
|
215 8D+1 0.00000 -0.02093 -0.13323 0.04211 0.00000
|
|
216 8D-1 0.06052 0.00000 0.00000 0.00000 -0.00651
|
|
217 8D+2 -0.03558 0.00000 0.00000 0.00000 -0.05079
|
|
218 8D-2 0.00000 -0.14180 -0.02390 0.04101 0.00000
|
|
219 9D 0 -0.39523 0.00000 0.00000 0.00000 -0.01643
|
|
220 9D+1 0.00000 0.40667 0.01770 -0.04531 0.00000
|
|
221 9D-1 -0.26764 0.00000 0.00000 0.00000 -0.00302
|
|
222 9D+2 -0.19946 0.00000 0.00000 0.00000 0.35935
|
|
223 9D-2 0.00000 0.41115 0.41005 -0.26057 0.00000
|
|
224 10F 0 -0.10631 0.00000 0.00000 0.00000 -0.23260
|
|
225 10F+1 0.00000 -0.01104 -0.32619 0.08186 0.00000
|
|
226 10F-1 -0.00740 0.00000 0.00000 0.00000 -0.14808
|
|
227 10F+2 0.06028 0.00000 0.00000 0.00000 0.16678
|
|
228 10F-2 0.00000 0.25409 -0.15541 0.01348 0.00000
|
|
229 10F+3 0.00000 0.13849 -0.42331 0.32143 0.00000
|
|
230 10F-3 -0.13593 0.00000 0.00000 0.00000 0.41050
|
|
171 172 173 174 175
|
|
(AG)--V (B1G)--V (B3G)--V (B1U)--V (AG)--V
|
|
Eigenvalues -- 7.75750 7.77739 7.79000 7.79157 7.85745
|
|
1 1 C 1S -0.02618 0.00000 0.00000 -0.01880 -0.03565
|
|
2 2S 0.05485 0.00000 0.00000 -0.02885 0.10499
|
|
3 3S 0.59584 0.00000 0.00000 -2.03893 1.14165
|
|
4 4S -0.41925 0.00000 0.00000 9.78147 1.15749
|
|
5 5S 0.56572 0.00000 0.00000 1.68648 0.31133
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.15100 0.00000 0.00000
|
|
8 6PZ -0.16907 0.00000 0.00000 0.31814 0.27695
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 -2.15585 0.00000 0.00000
|
|
11 7PZ 0.78850 0.00000 0.00000 -0.94392 -0.74643
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 6.97618 0.00000 0.00000
|
|
14 8PZ -0.28901 0.00000 0.00000 -2.41743 0.60125
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 -0.76048 0.00000 0.00000
|
|
17 9PZ 0.22331 0.00000 0.00000 -0.43935 -0.12956
|
|
18 10D 0 0.07683 0.00000 0.00000 -0.96751 0.07744
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.59923 0.00000 0.00000
|
|
21 10D+2 -0.06216 0.00000 0.00000 -0.05034 -0.28912
|
|
22 10D-2 0.00000 -0.29269 0.00000 0.00000 0.00000
|
|
23 11D 0 0.29274 0.00000 0.00000 3.16237 -0.55323
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 -3.43495 0.00000 0.00000
|
|
26 11D+2 -0.00996 0.00000 0.00000 0.11186 -0.19692
|
|
27 11D-2 0.00000 -0.21180 0.00000 0.00000 0.00000
|
|
28 12D 0 0.55542 0.00000 0.00000 1.76234 -0.61726
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 -0.81202 0.00000 0.00000
|
|
31 12D+2 0.24058 0.00000 0.00000 0.26602 -0.37665
|
|
32 12D-2 0.00000 -0.13342 0.00000 0.00000 0.00000
|
|
33 13F 0 0.21973 0.00000 0.00000 0.18484 -0.07151
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.04013 0.00000 0.00000
|
|
36 13F+2 -0.23319 0.00000 0.00000 0.12852 -0.14266
|
|
37 13F-2 0.00000 -0.15216 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.25975 0.00000 0.00000
|
|
40 14F 0 0.15058 0.00000 0.00000 -0.93942 0.43416
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 2.58138 0.00000 0.00000
|
|
43 14F+2 0.22214 0.00000 0.00000 -1.17087 0.14014
|
|
44 14F-2 0.00000 0.19624 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 -0.50566 0.00000 0.00000
|
|
47 15G 0 0.17487 0.00000 0.00000 -0.41187 0.03136
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 -0.24791 0.00000 0.00000
|
|
50 15G+2 -0.02590 0.00000 0.00000 -0.45844 0.08310
|
|
51 15G-2 0.00000 0.34773 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.20183 0.00000 0.00000
|
|
54 15G+4 0.29657 0.00000 0.00000 0.12517 0.28151
|
|
55 15G-4 0.00000 0.32046 0.00000 0.00000 0.00000
|
|
56 2 C 1S -0.02618 0.00000 0.00000 0.01880 -0.03565
|
|
57 2S 0.05485 0.00000 0.00000 0.02885 0.10499
|
|
58 3S 0.59584 0.00000 0.00000 2.03893 1.14165
|
|
59 4S -0.41925 0.00000 0.00000 -9.78147 1.15749
|
|
60 5S 0.56572 0.00000 0.00000 -1.68648 0.31133
|
|
61 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 6PY 0.00000 0.00000 -0.15100 0.00000 0.00000
|
|
63 6PZ 0.16907 0.00000 0.00000 0.31814 -0.27695
|
|
64 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 7PY 0.00000 0.00000 2.15585 0.00000 0.00000
|
|
66 7PZ -0.78850 0.00000 0.00000 -0.94392 0.74643
|
|
67 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 8PY 0.00000 0.00000 -6.97618 0.00000 0.00000
|
|
69 8PZ 0.28901 0.00000 0.00000 -2.41743 -0.60125
|
|
70 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 9PY 0.00000 0.00000 0.76048 0.00000 0.00000
|
|
72 9PZ -0.22331 0.00000 0.00000 -0.43935 0.12956
|
|
73 10D 0 0.07683 0.00000 0.00000 0.96751 0.07744
|
|
74 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 10D-1 0.00000 0.00000 0.59923 0.00000 0.00000
|
|
76 10D+2 -0.06216 0.00000 0.00000 0.05034 -0.28912
|
|
77 10D-2 0.00000 -0.29269 0.00000 0.00000 0.00000
|
|
78 11D 0 0.29274 0.00000 0.00000 -3.16237 -0.55323
|
|
79 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 11D-1 0.00000 0.00000 -3.43495 0.00000 0.00000
|
|
81 11D+2 -0.00996 0.00000 0.00000 -0.11186 -0.19692
|
|
82 11D-2 0.00000 -0.21180 0.00000 0.00000 0.00000
|
|
83 12D 0 0.55542 0.00000 0.00000 -1.76234 -0.61726
|
|
84 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 12D-1 0.00000 0.00000 -0.81202 0.00000 0.00000
|
|
86 12D+2 0.24058 0.00000 0.00000 -0.26602 -0.37665
|
|
87 12D-2 0.00000 -0.13342 0.00000 0.00000 0.00000
|
|
88 13F 0 -0.21973 0.00000 0.00000 0.18484 0.07151
|
|
89 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 13F-1 0.00000 0.00000 -0.04013 0.00000 0.00000
|
|
91 13F+2 0.23319 0.00000 0.00000 0.12852 0.14266
|
|
92 13F-2 0.00000 0.15216 0.00000 0.00000 0.00000
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 13F-3 0.00000 0.00000 -0.25975 0.00000 0.00000
|
|
95 14F 0 -0.15058 0.00000 0.00000 -0.93942 -0.43416
|
|
96 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 14F-1 0.00000 0.00000 -2.58138 0.00000 0.00000
|
|
98 14F+2 -0.22214 0.00000 0.00000 -1.17087 -0.14014
|
|
99 14F-2 0.00000 -0.19624 0.00000 0.00000 0.00000
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 14F-3 0.00000 0.00000 0.50566 0.00000 0.00000
|
|
102 15G 0 0.17487 0.00000 0.00000 0.41187 0.03136
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 15G-1 0.00000 0.00000 -0.24791 0.00000 0.00000
|
|
105 15G+2 -0.02590 0.00000 0.00000 0.45844 0.08310
|
|
106 15G-2 0.00000 0.34773 0.00000 0.00000 0.00000
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00000 0.20183 0.00000 0.00000
|
|
109 15G+4 0.29657 0.00000 0.00000 -0.12517 0.28151
|
|
110 15G-4 0.00000 0.32046 0.00000 0.00000 0.00000
|
|
111 3 H 1S 0.04512 0.00000 0.25736 0.09876 0.18027
|
|
112 2S 0.14103 0.00000 -0.51914 -1.24384 -0.08612
|
|
113 3S -0.16383 0.00000 -0.76624 -0.41401 -0.87021
|
|
114 4S -0.18101 0.00000 0.35011 0.00584 -0.09882
|
|
115 5PX 0.00000 0.41579 0.00000 0.00000 0.00000
|
|
116 5PY 0.30965 0.00000 0.21365 0.08582 0.05155
|
|
117 5PZ -0.28227 0.00000 0.12183 0.10028 0.47573
|
|
118 6PX 0.00000 -0.35339 0.00000 0.00000 0.00000
|
|
119 6PY -0.20850 0.00000 -0.61552 0.53518 -0.02225
|
|
120 6PZ 0.32054 0.00000 -0.76040 -0.34095 -0.28517
|
|
121 7PX 0.00000 0.30612 0.00000 0.00000 0.00000
|
|
122 7PY 0.49890 0.00000 0.19207 0.59252 0.22094
|
|
123 7PZ -0.25689 0.00000 0.15959 -0.66451 0.86032
|
|
124 8D 0 -0.04865 0.00000 -0.14073 -0.18925 0.03951
|
|
125 8D+1 0.00000 0.08560 0.00000 0.00000 0.00000
|
|
126 8D-1 0.03735 0.00000 0.08133 -0.12371 0.14462
|
|
127 8D+2 -0.05309 0.00000 -0.04266 0.02654 -0.02443
|
|
128 8D-2 0.00000 -0.02016 0.00000 0.00000 0.00000
|
|
129 9D 0 0.02764 0.00000 -0.06191 0.69882 -0.37154
|
|
130 9D+1 0.00000 -0.34874 0.00000 0.00000 0.00000
|
|
131 9D-1 -0.03629 0.00000 0.70521 0.42751 -0.34941
|
|
132 9D+2 0.37844 0.00000 -0.30006 0.30199 0.11181
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133 9D-2 0.00000 -0.05304 0.00000 0.00000 0.00000
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134 10F 0 0.20670 0.00000 0.42814 -0.00195 0.15113
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135 10F+1 0.00000 0.38772 0.00000 0.00000 0.00000
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136 10F-1 -0.14463 0.00000 -0.11789 -0.19583 0.35485
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137 10F+2 -0.10451 0.00000 0.19964 -0.07496 -0.18783
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138 10F-2 0.00000 0.34347 0.00000 0.00000 0.00000
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139 10F+3 0.00000 -0.04279 0.00000 0.00000 0.00000
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140 10F-3 -0.41670 0.00000 0.11557 -0.14291 -0.14740
|
|
141 4 H 1S 0.04512 0.00000 -0.25736 0.09876 0.18027
|
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142 2S 0.14103 0.00000 0.51914 -1.24384 -0.08612
|
|
143 3S -0.16383 0.00000 0.76624 -0.41401 -0.87021
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144 4S -0.18101 0.00000 -0.35011 0.00584 -0.09882
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145 5PX 0.00000 -0.41579 0.00000 0.00000 0.00000
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146 5PY -0.30965 0.00000 0.21365 -0.08582 -0.05155
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147 5PZ -0.28227 0.00000 -0.12183 0.10028 0.47573
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148 6PX 0.00000 0.35339 0.00000 0.00000 0.00000
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149 6PY 0.20850 0.00000 -0.61552 -0.53518 0.02225
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150 6PZ 0.32054 0.00000 0.76040 -0.34095 -0.28517
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151 7PX 0.00000 -0.30612 0.00000 0.00000 0.00000
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152 7PY -0.49890 0.00000 0.19207 -0.59252 -0.22094
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153 7PZ -0.25689 0.00000 -0.15959 -0.66451 0.86032
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154 8D 0 -0.04865 0.00000 0.14073 -0.18925 0.03951
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155 8D+1 0.00000 -0.08560 0.00000 0.00000 0.00000
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156 8D-1 -0.03735 0.00000 0.08133 0.12371 -0.14462
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157 8D+2 -0.05309 0.00000 0.04266 0.02654 -0.02443
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158 8D-2 0.00000 -0.02016 0.00000 0.00000 0.00000
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159 9D 0 0.02764 0.00000 0.06191 0.69882 -0.37154
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160 9D+1 0.00000 0.34874 0.00000 0.00000 0.00000
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161 9D-1 0.03629 0.00000 0.70521 -0.42751 0.34941
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162 9D+2 0.37844 0.00000 0.30006 0.30199 0.11181
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163 9D-2 0.00000 -0.05304 0.00000 0.00000 0.00000
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164 10F 0 0.20670 0.00000 -0.42814 -0.00195 0.15113
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165 10F+1 0.00000 -0.38772 0.00000 0.00000 0.00000
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166 10F-1 0.14463 0.00000 -0.11789 0.19583 -0.35485
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167 10F+2 -0.10451 0.00000 -0.19964 -0.07496 -0.18783
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168 10F-2 0.00000 0.34347 0.00000 0.00000 0.00000
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169 10F+3 0.00000 0.04279 0.00000 0.00000 0.00000
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170 10F-3 0.41670 0.00000 0.11557 0.14291 0.14740
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171 5 H 1S 0.04512 0.00000 -0.25736 -0.09876 0.18027
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172 2S 0.14103 0.00000 0.51914 1.24384 -0.08612
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173 3S -0.16383 0.00000 0.76624 0.41401 -0.87021
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174 4S -0.18101 0.00000 -0.35011 -0.00584 -0.09882
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175 5PX 0.00000 0.41579 0.00000 0.00000 0.00000
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176 5PY 0.30965 0.00000 -0.21365 -0.08582 0.05155
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177 5PZ 0.28227 0.00000 0.12183 0.10028 -0.47573
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178 6PX 0.00000 -0.35339 0.00000 0.00000 0.00000
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179 6PY -0.20850 0.00000 0.61552 -0.53518 -0.02225
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180 6PZ -0.32054 0.00000 -0.76040 -0.34095 0.28517
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181 7PX 0.00000 0.30612 0.00000 0.00000 0.00000
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182 7PY 0.49890 0.00000 -0.19207 -0.59252 0.22094
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183 7PZ 0.25689 0.00000 0.15959 -0.66451 -0.86032
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184 8D 0 -0.04865 0.00000 0.14073 0.18925 0.03951
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185 8D+1 0.00000 -0.08560 0.00000 0.00000 0.00000
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186 8D-1 -0.03735 0.00000 0.08133 -0.12371 -0.14462
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187 8D+2 -0.05309 0.00000 0.04266 -0.02654 -0.02443
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188 8D-2 0.00000 -0.02016 0.00000 0.00000 0.00000
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189 9D 0 0.02764 0.00000 0.06191 -0.69882 -0.37154
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190 9D+1 0.00000 0.34874 0.00000 0.00000 0.00000
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191 9D-1 0.03629 0.00000 0.70521 0.42751 0.34941
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192 9D+2 0.37844 0.00000 0.30006 -0.30199 0.11181
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193 9D-2 0.00000 -0.05304 0.00000 0.00000 0.00000
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194 10F 0 -0.20670 0.00000 0.42814 -0.00195 -0.15113
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195 10F+1 0.00000 0.38772 0.00000 0.00000 0.00000
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196 10F-1 -0.14463 0.00000 0.11789 0.19583 0.35485
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197 10F+2 0.10451 0.00000 0.19964 -0.07496 0.18783
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198 10F-2 0.00000 -0.34347 0.00000 0.00000 0.00000
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199 10F+3 0.00000 -0.04279 0.00000 0.00000 0.00000
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200 10F-3 -0.41670 0.00000 -0.11557 0.14291 -0.14740
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201 6 H 1S 0.04512 0.00000 0.25736 -0.09876 0.18027
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202 2S 0.14103 0.00000 -0.51914 1.24384 -0.08612
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203 3S -0.16383 0.00000 -0.76624 0.41401 -0.87021
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204 4S -0.18101 0.00000 0.35011 -0.00584 -0.09882
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205 5PX 0.00000 -0.41579 0.00000 0.00000 0.00000
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206 5PY -0.30965 0.00000 -0.21365 0.08582 -0.05155
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207 5PZ 0.28227 0.00000 -0.12183 0.10028 -0.47573
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208 6PX 0.00000 0.35339 0.00000 0.00000 0.00000
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209 6PY 0.20850 0.00000 0.61552 0.53518 0.02225
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210 6PZ -0.32054 0.00000 0.76040 -0.34095 0.28517
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211 7PX 0.00000 -0.30612 0.00000 0.00000 0.00000
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212 7PY -0.49890 0.00000 -0.19207 0.59252 -0.22094
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213 7PZ 0.25689 0.00000 -0.15959 -0.66451 -0.86032
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214 8D 0 -0.04865 0.00000 -0.14073 0.18925 0.03951
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215 8D+1 0.00000 0.08560 0.00000 0.00000 0.00000
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216 8D-1 0.03735 0.00000 0.08133 0.12371 0.14462
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217 8D+2 -0.05309 0.00000 -0.04266 -0.02654 -0.02443
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218 8D-2 0.00000 -0.02016 0.00000 0.00000 0.00000
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219 9D 0 0.02764 0.00000 -0.06191 -0.69882 -0.37154
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220 9D+1 0.00000 -0.34874 0.00000 0.00000 0.00000
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221 9D-1 -0.03629 0.00000 0.70521 -0.42751 -0.34941
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222 9D+2 0.37844 0.00000 -0.30006 -0.30199 0.11181
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223 9D-2 0.00000 -0.05304 0.00000 0.00000 0.00000
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224 10F 0 -0.20670 0.00000 -0.42814 -0.00195 -0.15113
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225 10F+1 0.00000 -0.38772 0.00000 0.00000 0.00000
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226 10F-1 0.14463 0.00000 0.11789 -0.19583 -0.35485
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227 10F+2 0.10451 0.00000 -0.19964 -0.07496 0.18783
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228 10F-2 0.00000 -0.34347 0.00000 0.00000 0.00000
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229 10F+3 0.00000 0.04279 0.00000 0.00000 0.00000
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230 10F-3 0.41670 0.00000 -0.11557 -0.14291 0.14740
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|
176 177 178 179 180
|
|
(AU)--V (B3U)--V (B1U)--V (B1G)--V (B2G)--V
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|
Eigenvalues -- 7.86011 7.89178 7.92371 7.94706 7.97105
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2 2S 0.00000 0.00000 0.01029 0.00000 0.00000
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3 3S 0.00000 0.00000 -0.45524 0.00000 0.00000
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4 4S 0.00000 0.00000 3.93790 0.00000 0.00000
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5 5S 0.00000 0.00000 -0.55742 0.00000 0.00000
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6 6PX 0.00000 -0.07014 0.00000 0.00000 0.12472
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7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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8 6PZ 0.00000 0.00000 -0.07012 0.00000 0.00000
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9 7PX 0.00000 0.14653 0.00000 0.00000 -0.42424
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10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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11 7PZ 0.00000 0.00000 0.31538 0.00000 0.00000
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12 8PX 0.00000 0.35237 0.00000 0.00000 0.25201
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13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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14 8PZ 0.00000 0.00000 -2.67083 0.00000 0.00000
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15 9PX 0.00000 0.06917 0.00000 0.00000 -0.25122
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16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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17 9PZ 0.00000 0.00000 0.49304 0.00000 0.00000
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18 10D 0 0.00000 0.00000 -0.01505 0.00000 0.00000
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19 10D+1 0.00000 0.41028 0.00000 0.00000 -0.08712
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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21 10D+2 0.00000 0.00000 0.01665 0.00000 0.00000
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22 10D-2 -0.30370 0.00000 0.00000 0.19860 0.00000
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23 11D 0 0.00000 0.00000 1.72911 0.00000 0.00000
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24 11D+1 0.00000 -0.13708 0.00000 0.00000 -0.42194
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.63700 0.00000 0.00000
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27 11D-2 0.05302 0.00000 0.00000 -0.17743 0.00000
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28 12D 0 0.00000 0.00000 1.29186 0.00000 0.00000
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29 12D+1 0.00000 0.07694 0.00000 0.00000 -0.16866
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30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.56433 0.00000 0.00000
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32 12D-2 -0.13261 0.00000 0.00000 0.00546 0.00000
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33 13F 0 0.00000 0.00000 -0.11663 0.00000 0.00000
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34 13F+1 0.00000 -0.28437 0.00000 0.00000 0.14176
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35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 -0.12432 0.00000 0.00000
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37 13F-2 -0.30276 0.00000 0.00000 0.36379 0.00000
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38 13F+3 0.00000 -0.31114 0.00000 0.00000 0.46629
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 0.00000 -0.20819 0.00000 0.00000
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41 14F+1 0.00000 0.05661 0.00000 0.00000 0.16589
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42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.16249 0.00000 0.00000
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44 14F-2 0.13338 0.00000 0.00000 -0.03628 0.00000
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45 14F+3 0.00000 -0.11905 0.00000 0.00000 -0.24163
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 15G 0 0.00000 0.00000 -0.14388 0.00000 0.00000
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49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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50 15G+2 0.00000 0.00000 -0.26101 0.00000 0.00000
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51 15G-2 -0.36915 0.00000 0.00000 0.33334 0.00000
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52 15G+3 0.00000 -0.04020 0.00000 0.00000 0.01203
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53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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54 15G+4 0.00000 0.00000 -0.29940 0.00000 0.00000
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55 15G-4 -0.19415 0.00000 0.00000 0.23984 0.00000
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56 2 C 1S 0.00000 0.00000 0.01605 0.00000 0.00000
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57 2S 0.00000 0.00000 -0.01029 0.00000 0.00000
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58 3S 0.00000 0.00000 0.45524 0.00000 0.00000
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59 4S 0.00000 0.00000 -3.93790 0.00000 0.00000
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60 5S 0.00000 0.00000 0.55742 0.00000 0.00000
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61 6PX 0.00000 -0.07014 0.00000 0.00000 -0.12472
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62 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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63 6PZ 0.00000 0.00000 -0.07012 0.00000 0.00000
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64 7PX 0.00000 0.14653 0.00000 0.00000 0.42424
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65 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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66 7PZ 0.00000 0.00000 0.31538 0.00000 0.00000
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67 8PX 0.00000 0.35237 0.00000 0.00000 -0.25201
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68 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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69 8PZ 0.00000 0.00000 -2.67083 0.00000 0.00000
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70 9PX 0.00000 0.06917 0.00000 0.00000 0.25122
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71 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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72 9PZ 0.00000 0.00000 0.49304 0.00000 0.00000
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73 10D 0 0.00000 0.00000 0.01505 0.00000 0.00000
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76 10D+2 0.00000 0.00000 -0.01665 0.00000 0.00000
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77 10D-2 0.30370 0.00000 0.00000 0.19860 0.00000
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78 11D 0 0.00000 0.00000 -1.72911 0.00000 0.00000
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80 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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81 11D+2 0.00000 0.00000 -0.63700 0.00000 0.00000
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82 11D-2 -0.05302 0.00000 0.00000 -0.17743 0.00000
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83 12D 0 0.00000 0.00000 -1.29186 0.00000 0.00000
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85 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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86 12D+2 0.00000 0.00000 -0.56433 0.00000 0.00000
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87 12D-2 0.13261 0.00000 0.00000 0.00546 0.00000
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88 13F 0 0.00000 0.00000 -0.11663 0.00000 0.00000
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89 13F+1 0.00000 -0.28437 0.00000 0.00000 -0.14176
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90 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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91 13F+2 0.00000 0.00000 -0.12432 0.00000 0.00000
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92 13F-2 -0.30276 0.00000 0.00000 -0.36379 0.00000
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93 13F+3 0.00000 -0.31114 0.00000 0.00000 -0.46629
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94 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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95 14F 0 0.00000 0.00000 -0.20819 0.00000 0.00000
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96 14F+1 0.00000 0.05661 0.00000 0.00000 -0.16589
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97 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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98 14F+2 0.00000 0.00000 0.16249 0.00000 0.00000
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99 14F-2 0.13338 0.00000 0.00000 0.03628 0.00000
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100 14F+3 0.00000 -0.11905 0.00000 0.00000 0.24163
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101 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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102 15G 0 0.00000 0.00000 0.14388 0.00000 0.00000
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103 15G+1 0.00000 0.37669 0.00000 0.00000 -0.13995
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104 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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105 15G+2 0.00000 0.00000 0.26101 0.00000 0.00000
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106 15G-2 0.36915 0.00000 0.00000 0.33334 0.00000
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107 15G+3 0.00000 0.04020 0.00000 0.00000 0.01203
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108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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109 15G+4 0.00000 0.00000 0.29940 0.00000 0.00000
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110 15G-4 0.19415 0.00000 0.00000 0.23984 0.00000
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111 3 H 1S 0.00000 0.00000 0.03300 0.00000 0.00000
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112 2S 0.00000 0.00000 0.08439 0.00000 0.00000
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113 3S 0.00000 0.00000 0.56479 0.00000 0.00000
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114 4S 0.00000 0.00000 -0.14745 0.00000 0.00000
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115 5PX 0.42810 -0.36956 0.00000 -0.37183 0.54955
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116 5PY 0.00000 0.00000 0.16987 0.00000 0.00000
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117 5PZ 0.00000 0.00000 -0.35366 0.00000 0.00000
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118 6PX -0.41648 0.24962 0.00000 0.37346 -0.53586
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119 6PY 0.00000 0.00000 -0.00129 0.00000 0.00000
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120 6PZ 0.00000 0.00000 0.06870 0.00000 0.00000
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121 7PX 0.27472 -0.34674 0.00000 -0.18711 0.40809
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122 7PY 0.00000 0.00000 0.39484 0.00000 0.00000
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123 7PZ 0.00000 0.00000 -0.88149 0.00000 0.00000
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124 8D 0 0.00000 0.00000 -0.12196 0.00000 0.00000
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125 8D+1 -0.17991 -0.12818 0.00000 0.16736 0.17416
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126 8D-1 0.00000 0.00000 -0.01707 0.00000 0.00000
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127 8D+2 0.00000 0.00000 -0.06549 0.00000 0.00000
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128 8D-2 0.21730 -0.13295 0.00000 -0.27801 0.10179
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129 9D 0 0.00000 0.00000 0.68555 0.00000 0.00000
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130 9D+1 0.13334 0.29544 0.00000 -0.18873 -0.20535
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131 9D-1 0.00000 0.00000 0.25377 0.00000 0.00000
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132 9D+2 0.00000 0.00000 0.31163 0.00000 0.00000
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133 9D-2 -0.30471 0.20218 0.00000 0.31008 -0.27490
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134 10F 0 0.00000 0.00000 -0.29313 0.00000 0.00000
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135 10F+1 -0.21137 -0.15971 0.00000 0.27117 0.07947
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136 10F-1 0.00000 0.00000 -0.55238 0.00000 0.00000
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137 10F+2 0.00000 0.00000 0.02995 0.00000 0.00000
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138 10F-2 0.05775 -0.38563 0.00000 0.00713 0.29969
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139 10F+3 -0.36351 -0.03398 0.00000 0.33178 -0.22819
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140 10F-3 0.00000 0.00000 -0.07981 0.00000 0.00000
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141 4 H 1S 0.00000 0.00000 0.03300 0.00000 0.00000
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142 2S 0.00000 0.00000 0.08439 0.00000 0.00000
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143 3S 0.00000 0.00000 0.56479 0.00000 0.00000
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144 4S 0.00000 0.00000 -0.14745 0.00000 0.00000
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145 5PX -0.42810 -0.36956 0.00000 0.37183 0.54955
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146 5PY 0.00000 0.00000 -0.16987 0.00000 0.00000
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147 5PZ 0.00000 0.00000 -0.35366 0.00000 0.00000
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148 6PX 0.41648 0.24962 0.00000 -0.37346 -0.53586
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149 6PY 0.00000 0.00000 0.00129 0.00000 0.00000
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150 6PZ 0.00000 0.00000 0.06870 0.00000 0.00000
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151 7PX -0.27472 -0.34674 0.00000 0.18711 0.40809
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152 7PY 0.00000 0.00000 -0.39484 0.00000 0.00000
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153 7PZ 0.00000 0.00000 -0.88149 0.00000 0.00000
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154 8D 0 0.00000 0.00000 -0.12196 0.00000 0.00000
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155 8D+1 0.17991 -0.12818 0.00000 -0.16736 0.17416
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156 8D-1 0.00000 0.00000 0.01707 0.00000 0.00000
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157 8D+2 0.00000 0.00000 -0.06549 0.00000 0.00000
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158 8D-2 0.21730 0.13295 0.00000 -0.27801 -0.10179
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159 9D 0 0.00000 0.00000 0.68555 0.00000 0.00000
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160 9D+1 -0.13334 0.29544 0.00000 0.18873 -0.20535
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161 9D-1 0.00000 0.00000 -0.25377 0.00000 0.00000
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162 9D+2 0.00000 0.00000 0.31163 0.00000 0.00000
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163 9D-2 -0.30471 -0.20218 0.00000 0.31008 0.27490
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164 10F 0 0.00000 0.00000 -0.29313 0.00000 0.00000
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165 10F+1 0.21137 -0.15971 0.00000 -0.27117 0.07947
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166 10F-1 0.00000 0.00000 0.55238 0.00000 0.00000
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167 10F+2 0.00000 0.00000 0.02995 0.00000 0.00000
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|
168 10F-2 0.05775 0.38563 0.00000 0.00713 -0.29969
|
|
169 10F+3 0.36351 -0.03398 0.00000 -0.33178 -0.22819
|
|
170 10F-3 0.00000 0.00000 0.07981 0.00000 0.00000
|
|
171 5 H 1S 0.00000 0.00000 -0.03300 0.00000 0.00000
|
|
172 2S 0.00000 0.00000 -0.08439 0.00000 0.00000
|
|
173 3S 0.00000 0.00000 -0.56479 0.00000 0.00000
|
|
174 4S 0.00000 0.00000 0.14745 0.00000 0.00000
|
|
175 5PX -0.42810 -0.36956 0.00000 -0.37183 -0.54955
|
|
176 5PY 0.00000 0.00000 -0.16987 0.00000 0.00000
|
|
177 5PZ 0.00000 0.00000 -0.35366 0.00000 0.00000
|
|
178 6PX 0.41648 0.24962 0.00000 0.37346 0.53586
|
|
179 6PY 0.00000 0.00000 0.00129 0.00000 0.00000
|
|
180 6PZ 0.00000 0.00000 0.06870 0.00000 0.00000
|
|
181 7PX -0.27472 -0.34674 0.00000 -0.18711 -0.40809
|
|
182 7PY 0.00000 0.00000 -0.39484 0.00000 0.00000
|
|
183 7PZ 0.00000 0.00000 -0.88149 0.00000 0.00000
|
|
184 8D 0 0.00000 0.00000 0.12196 0.00000 0.00000
|
|
185 8D+1 -0.17991 0.12818 0.00000 -0.16736 0.17416
|
|
186 8D-1 0.00000 0.00000 -0.01707 0.00000 0.00000
|
|
187 8D+2 0.00000 0.00000 0.06549 0.00000 0.00000
|
|
188 8D-2 -0.21730 -0.13295 0.00000 -0.27801 -0.10179
|
|
189 9D 0 0.00000 0.00000 -0.68555 0.00000 0.00000
|
|
190 9D+1 0.13334 -0.29544 0.00000 0.18873 -0.20535
|
|
191 9D-1 0.00000 0.00000 0.25377 0.00000 0.00000
|
|
192 9D+2 0.00000 0.00000 -0.31163 0.00000 0.00000
|
|
193 9D-2 0.30471 0.20218 0.00000 0.31008 0.27490
|
|
194 10F 0 0.00000 0.00000 -0.29313 0.00000 0.00000
|
|
195 10F+1 0.21137 -0.15971 0.00000 0.27117 -0.07947
|
|
196 10F-1 0.00000 0.00000 0.55238 0.00000 0.00000
|
|
197 10F+2 0.00000 0.00000 0.02995 0.00000 0.00000
|
|
198 10F-2 0.05775 0.38563 0.00000 -0.00713 0.29969
|
|
199 10F+3 0.36351 -0.03398 0.00000 0.33178 0.22819
|
|
200 10F-3 0.00000 0.00000 0.07981 0.00000 0.00000
|
|
201 6 H 1S 0.00000 0.00000 -0.03300 0.00000 0.00000
|
|
202 2S 0.00000 0.00000 -0.08439 0.00000 0.00000
|
|
203 3S 0.00000 0.00000 -0.56479 0.00000 0.00000
|
|
204 4S 0.00000 0.00000 0.14745 0.00000 0.00000
|
|
205 5PX 0.42810 -0.36956 0.00000 0.37183 -0.54955
|
|
206 5PY 0.00000 0.00000 0.16987 0.00000 0.00000
|
|
207 5PZ 0.00000 0.00000 -0.35366 0.00000 0.00000
|
|
208 6PX -0.41648 0.24962 0.00000 -0.37346 0.53586
|
|
209 6PY 0.00000 0.00000 -0.00129 0.00000 0.00000
|
|
210 6PZ 0.00000 0.00000 0.06870 0.00000 0.00000
|
|
211 7PX 0.27472 -0.34674 0.00000 0.18711 -0.40809
|
|
212 7PY 0.00000 0.00000 0.39484 0.00000 0.00000
|
|
213 7PZ 0.00000 0.00000 -0.88149 0.00000 0.00000
|
|
214 8D 0 0.00000 0.00000 0.12196 0.00000 0.00000
|
|
215 8D+1 0.17991 0.12818 0.00000 0.16736 0.17416
|
|
216 8D-1 0.00000 0.00000 0.01707 0.00000 0.00000
|
|
217 8D+2 0.00000 0.00000 0.06549 0.00000 0.00000
|
|
218 8D-2 -0.21730 0.13295 0.00000 -0.27801 0.10179
|
|
219 9D 0 0.00000 0.00000 -0.68555 0.00000 0.00000
|
|
220 9D+1 -0.13334 -0.29544 0.00000 -0.18873 -0.20535
|
|
221 9D-1 0.00000 0.00000 -0.25377 0.00000 0.00000
|
|
222 9D+2 0.00000 0.00000 -0.31163 0.00000 0.00000
|
|
223 9D-2 0.30471 -0.20218 0.00000 0.31008 -0.27490
|
|
224 10F 0 0.00000 0.00000 -0.29313 0.00000 0.00000
|
|
225 10F+1 -0.21137 -0.15971 0.00000 -0.27117 -0.07947
|
|
226 10F-1 0.00000 0.00000 -0.55238 0.00000 0.00000
|
|
227 10F+2 0.00000 0.00000 0.02995 0.00000 0.00000
|
|
228 10F-2 0.05775 -0.38563 0.00000 -0.00713 -0.29969
|
|
229 10F+3 -0.36351 -0.03398 0.00000 -0.33178 0.22819
|
|
230 10F-3 0.00000 0.00000 -0.07981 0.00000 0.00000
|
|
181 182 183 184 185
|
|
(B1U)--V (B3G)--V (B2U)--V (AG)--V (B3G)--V
|
|
Eigenvalues -- 7.99344 8.05270 8.11017 8.18860 8.37125
|
|
1 1 C 1S 0.04727 0.00000 0.00000 0.00056 0.00000
|
|
2 2S -0.16399 0.00000 0.00000 -0.12735 0.00000
|
|
3 3S -1.32491 0.00000 0.00000 -1.42221 0.00000
|
|
4 4S -2.22326 0.00000 0.00000 2.42859 0.00000
|
|
5 5S -0.25880 0.00000 0.00000 0.11113 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 -0.25078 0.03254 0.00000 0.43685
|
|
8 6PZ -0.02509 0.00000 0.00000 0.14783 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 -0.50736 -0.77214 0.00000 -1.83535
|
|
11 7PZ -0.85993 0.00000 0.00000 -1.07984 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 3.55609 -1.45266 0.00000 -3.33214
|
|
14 8PZ 2.40062 0.00000 0.00000 0.59137 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.73442 -0.44598 0.00000 -1.32767
|
|
17 9PZ -0.39754 0.00000 0.00000 -0.02176 0.00000
|
|
18 10D 0 -0.02778 0.00000 0.00000 0.16917 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.19309 -0.50566 0.00000 -0.26427
|
|
21 10D+2 0.32269 0.00000 0.00000 0.44365 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.31385 0.00000 0.00000 -0.78321 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 -1.30683 0.27100 0.00000 0.56741
|
|
26 11D+2 0.06366 0.00000 0.00000 -0.99230 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.38567 0.00000 0.00000 -0.83763 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 -0.82185 -0.18647 0.00000 -2.18871
|
|
31 12D+2 -0.42335 0.00000 0.00000 -0.77444 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.31578 0.00000 0.00000 0.11681 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 -0.02663 0.03545 0.00000 -0.05205
|
|
36 13F+2 0.38656 0.00000 0.00000 0.07951 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.16004 0.13558 0.00000 0.32989
|
|
40 14F 0 -0.65249 0.00000 0.00000 0.04556 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.74039 0.41637 0.00000 -0.01249
|
|
43 14F+2 -0.88853 0.00000 0.00000 -0.18917 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 -0.15246 0.13056 0.00000 -0.11850
|
|
47 15G 0 -0.14602 0.00000 0.00000 0.23867 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 -0.69255 0.27852 0.00000 0.44663
|
|
50 15G+2 0.01613 0.00000 0.00000 0.20596 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.31140 0.13648 0.00000 0.22078
|
|
54 15G+4 -0.24684 0.00000 0.00000 0.26332 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 C 1S -0.04727 0.00000 0.00000 0.00056 0.00000
|
|
57 2S 0.16399 0.00000 0.00000 -0.12735 0.00000
|
|
58 3S 1.32491 0.00000 0.00000 -1.42221 0.00000
|
|
59 4S 2.22326 0.00000 0.00000 2.42859 0.00000
|
|
60 5S 0.25880 0.00000 0.00000 0.11113 0.00000
|
|
61 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 6PY 0.00000 0.25078 0.03254 0.00000 -0.43685
|
|
63 6PZ -0.02509 0.00000 0.00000 -0.14783 0.00000
|
|
64 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 7PY 0.00000 0.50736 -0.77214 0.00000 1.83535
|
|
66 7PZ -0.85993 0.00000 0.00000 1.07984 0.00000
|
|
67 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 8PY 0.00000 -3.55609 -1.45266 0.00000 3.33214
|
|
69 8PZ 2.40062 0.00000 0.00000 -0.59137 0.00000
|
|
70 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 9PY 0.00000 -0.73442 -0.44598 0.00000 1.32767
|
|
72 9PZ -0.39754 0.00000 0.00000 0.02176 0.00000
|
|
73 10D 0 0.02778 0.00000 0.00000 0.16917 0.00000
|
|
74 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 10D-1 0.00000 -0.19309 0.50566 0.00000 -0.26427
|
|
76 10D+2 -0.32269 0.00000 0.00000 0.44365 0.00000
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 11D 0 0.31385 0.00000 0.00000 -0.78321 0.00000
|
|
79 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 11D-1 0.00000 -1.30683 -0.27100 0.00000 0.56741
|
|
81 11D+2 -0.06366 0.00000 0.00000 -0.99230 0.00000
|
|
82 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 12D 0 0.38567 0.00000 0.00000 -0.83763 0.00000
|
|
84 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 12D-1 0.00000 -0.82185 0.18647 0.00000 -2.18871
|
|
86 12D+2 0.42335 0.00000 0.00000 -0.77444 0.00000
|
|
87 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 13F 0 0.31578 0.00000 0.00000 -0.11681 0.00000
|
|
89 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 13F-1 0.00000 0.02663 0.03545 0.00000 0.05205
|
|
91 13F+2 0.38656 0.00000 0.00000 -0.07951 0.00000
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 13F-3 0.00000 -0.16004 0.13558 0.00000 -0.32989
|
|
95 14F 0 -0.65249 0.00000 0.00000 -0.04556 0.00000
|
|
96 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 14F-1 0.00000 -0.74039 0.41637 0.00000 0.01249
|
|
98 14F+2 -0.88853 0.00000 0.00000 0.18917 0.00000
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 14F-3 0.00000 0.15246 0.13056 0.00000 0.11850
|
|
102 15G 0 0.14602 0.00000 0.00000 0.23867 0.00000
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 15G-1 0.00000 -0.69255 -0.27852 0.00000 0.44663
|
|
105 15G+2 -0.01613 0.00000 0.00000 0.20596 0.00000
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00000 0.31140 -0.13648 0.00000 0.22078
|
|
109 15G+4 0.24684 0.00000 0.00000 0.26332 0.00000
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 3 H 1S -0.14916 -0.07501 -0.16174 0.07778 -0.03494
|
|
112 2S -0.57169 -0.05535 0.16708 -0.46987 -0.05977
|
|
113 3S 0.38460 -0.56921 1.49654 -0.87168 4.93303
|
|
114 4S 0.41826 -0.07117 0.45143 0.08357 0.68768
|
|
115 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 5PY -0.24398 -0.28983 -0.38363 -0.18118 -0.10083
|
|
117 5PZ -0.14711 -0.08713 -0.15507 -0.11874 -0.04400
|
|
118 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 6PY 0.13974 0.06980 0.32513 0.10103 -0.16807
|
|
120 6PZ 0.00046 0.09415 -0.21265 0.41374 -0.33453
|
|
121 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 7PY -0.72570 -0.38542 -0.83428 -0.43607 -1.81335
|
|
123 7PZ -0.45636 0.26129 -0.77500 0.59090 -1.23028
|
|
124 8D 0 -0.02966 -0.04004 -0.07897 0.27311 0.06693
|
|
125 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 8D-1 -0.24987 0.01048 -0.32422 -0.05939 -0.44431
|
|
127 8D+2 0.12273 0.22396 0.06476 0.16855 -0.05027
|
|
128 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 9D 0 0.13693 -0.19587 0.22040 -0.71885 0.17526
|
|
130 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 9D-1 0.54281 0.12252 0.67321 0.13722 1.00464
|
|
132 9D+2 -0.57648 -0.63856 -0.17615 -0.43284 -0.16613
|
|
133 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 10F 0 -0.00583 0.02626 0.18655 0.43590 0.10276
|
|
135 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 10F-1 -0.05099 0.08527 -0.16606 0.21542 -0.37523
|
|
137 10F+2 0.32838 0.19160 0.24025 0.30823 0.25147
|
|
138 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F-3 0.37628 0.50591 0.11654 0.07090 -0.01559
|
|
141 4 H 1S -0.14916 0.07501 0.16174 0.07778 0.03494
|
|
142 2S -0.57169 0.05535 -0.16708 -0.46987 0.05977
|
|
143 3S 0.38460 0.56921 -1.49654 -0.87168 -4.93303
|
|
144 4S 0.41826 0.07117 -0.45143 0.08357 -0.68768
|
|
145 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 5PY 0.24398 -0.28983 -0.38363 0.18118 -0.10083
|
|
147 5PZ -0.14711 0.08713 0.15507 -0.11874 0.04400
|
|
148 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 6PY -0.13974 0.06980 0.32513 -0.10103 -0.16807
|
|
150 6PZ 0.00046 -0.09415 0.21265 0.41374 0.33453
|
|
151 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 7PY 0.72570 -0.38542 -0.83428 0.43607 -1.81335
|
|
153 7PZ -0.45636 -0.26129 0.77500 0.59090 1.23028
|
|
154 8D 0 -0.02966 0.04004 0.07897 0.27311 -0.06693
|
|
155 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
156 8D-1 0.24987 0.01048 -0.32422 0.05939 -0.44431
|
|
157 8D+2 0.12273 -0.22396 -0.06476 0.16855 0.05027
|
|
158 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 9D 0 0.13693 0.19587 -0.22040 -0.71885 -0.17526
|
|
160 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 9D-1 -0.54281 0.12252 0.67321 -0.13722 1.00464
|
|
162 9D+2 -0.57648 0.63856 0.17615 -0.43284 0.16613
|
|
163 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 10F 0 -0.00583 -0.02626 -0.18655 0.43590 -0.10276
|
|
165 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 10F-1 0.05099 0.08527 -0.16606 -0.21542 -0.37523
|
|
167 10F+2 0.32838 -0.19160 -0.24025 0.30823 -0.25147
|
|
168 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 10F-3 -0.37628 0.50591 0.11654 -0.07090 -0.01559
|
|
171 5 H 1S 0.14916 0.07501 -0.16174 0.07778 0.03494
|
|
172 2S 0.57169 0.05535 0.16708 -0.46987 0.05977
|
|
173 3S -0.38460 0.56921 1.49654 -0.87168 -4.93303
|
|
174 4S -0.41826 0.07117 0.45143 0.08357 -0.68768
|
|
175 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
176 5PY 0.24398 0.28983 -0.38363 -0.18118 0.10083
|
|
177 5PZ -0.14711 -0.08713 0.15507 0.11874 -0.04400
|
|
178 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
179 6PY -0.13974 -0.06980 0.32513 0.10103 0.16807
|
|
180 6PZ 0.00046 0.09415 0.21265 -0.41374 -0.33453
|
|
181 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 7PY 0.72570 0.38542 -0.83428 -0.43607 1.81335
|
|
183 7PZ -0.45636 0.26129 0.77500 -0.59090 -1.23028
|
|
184 8D 0 0.02966 0.04004 -0.07897 0.27311 -0.06693
|
|
185 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
186 8D-1 -0.24987 0.01048 0.32422 0.05939 -0.44431
|
|
187 8D+2 -0.12273 -0.22396 0.06476 0.16855 0.05027
|
|
188 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
189 9D 0 -0.13693 0.19587 0.22040 -0.71885 -0.17526
|
|
190 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
191 9D-1 0.54281 0.12252 -0.67321 -0.13722 1.00464
|
|
192 9D+2 0.57648 0.63856 -0.17615 -0.43284 0.16613
|
|
193 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
194 10F 0 -0.00583 0.02626 -0.18655 -0.43590 0.10276
|
|
195 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
196 10F-1 0.05099 -0.08527 -0.16606 0.21542 0.37523
|
|
197 10F+2 0.32838 0.19160 -0.24025 -0.30823 0.25147
|
|
198 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
199 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
200 10F-3 -0.37628 -0.50591 0.11654 0.07090 0.01559
|
|
201 6 H 1S 0.14916 -0.07501 0.16174 0.07778 -0.03494
|
|
202 2S 0.57169 -0.05535 -0.16708 -0.46987 -0.05977
|
|
203 3S -0.38460 -0.56921 -1.49654 -0.87168 4.93303
|
|
204 4S -0.41826 -0.07117 -0.45143 0.08357 0.68768
|
|
205 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
206 5PY -0.24398 0.28983 -0.38363 0.18118 0.10083
|
|
207 5PZ -0.14711 0.08713 -0.15507 0.11874 0.04400
|
|
208 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
209 6PY 0.13974 -0.06980 0.32513 -0.10103 0.16807
|
|
210 6PZ 0.00046 -0.09415 -0.21265 -0.41374 0.33453
|
|
211 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
212 7PY -0.72570 0.38542 -0.83428 0.43607 1.81335
|
|
213 7PZ -0.45636 -0.26129 -0.77500 -0.59090 1.23028
|
|
214 8D 0 0.02966 -0.04004 0.07897 0.27311 0.06693
|
|
215 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 8D-1 0.24987 0.01048 0.32422 -0.05939 -0.44431
|
|
217 8D+2 -0.12273 0.22396 -0.06476 0.16855 -0.05027
|
|
218 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
219 9D 0 -0.13693 -0.19587 -0.22040 -0.71885 0.17526
|
|
220 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 9D-1 -0.54281 0.12252 -0.67321 0.13722 1.00464
|
|
222 9D+2 0.57648 -0.63856 0.17615 -0.43284 -0.16613
|
|
223 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 10F 0 -0.00583 -0.02626 0.18655 -0.43590 -0.10276
|
|
225 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 10F-1 -0.05099 -0.08527 -0.16606 -0.21542 0.37523
|
|
227 10F+2 0.32838 -0.19160 0.24025 -0.30823 -0.25147
|
|
228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-3 0.37628 -0.50591 0.11654 -0.07090 0.01559
|
|
186 187 188 189 190
|
|
(AU)--V (B2U)--V (AG)--V (B1U)--V (B3U)--V
|
|
Eigenvalues -- 8.38363 8.39315 8.49739 8.53820 8.56073
|
|
1 1 C 1S 0.00000 0.00000 0.01783 0.01622 0.00000
|
|
2 2S 0.00000 0.00000 -0.00407 -0.01730 0.00000
|
|
3 3S 0.00000 0.00000 -0.40722 -0.39168 0.00000
|
|
4 4S 0.00000 0.00000 2.68547 1.97561 0.00000
|
|
5 5S 0.00000 0.00000 1.64867 -0.47141 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.06616
|
|
7 6PY 0.00000 0.13596 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.09861 -0.16693 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.20124
|
|
10 7PY 0.00000 -0.42316 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.32110 0.66776 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.14570
|
|
13 8PY 0.00000 -0.81207 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 1.26669 0.48550 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.01306
|
|
16 9PY 0.00000 -0.00733 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.07947 0.41907 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.07746 -0.06385 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.09260
|
|
20 10D-1 0.00000 0.04270 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.06192 0.03584 0.00000
|
|
22 10D-2 -0.15343 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00779 -0.04774 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.08088
|
|
25 11D-1 0.00000 -0.32916 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.34659 -0.22032 0.00000
|
|
27 11D-2 -0.08359 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.63107 0.82939 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.14547
|
|
30 12D-1 0.00000 -0.23343 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 -0.36071 0.51653 0.00000
|
|
32 12D-2 -0.68127 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.14125 -0.09479 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.12508
|
|
35 13F-1 0.00000 -0.61137 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 -0.05770 0.01498 0.00000
|
|
37 13F-2 -0.49133 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.07553
|
|
39 13F-3 0.00000 -0.10656 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.05584 0.62011 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.36272
|
|
42 14F-1 0.00000 0.52066 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 -0.09715 0.04512 0.00000
|
|
44 14F-2 0.98731 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.19921
|
|
46 14F-3 0.00000 0.20271 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00154 -0.15812 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 -0.07651
|
|
49 15G-1 0.00000 -0.18060 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 -0.04125 -0.07034 0.00000
|
|
51 15G-2 0.42092 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00343
|
|
53 15G-3 0.00000 0.09329 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 -0.01388 0.02294 0.00000
|
|
55 15G-4 0.15234 0.00000 0.00000 0.00000 0.00000
|
|
56 2 C 1S 0.00000 0.00000 0.01783 -0.01622 0.00000
|
|
57 2S 0.00000 0.00000 -0.00407 0.01730 0.00000
|
|
58 3S 0.00000 0.00000 -0.40722 0.39168 0.00000
|
|
59 4S 0.00000 0.00000 2.68547 -1.97561 0.00000
|
|
60 5S 0.00000 0.00000 1.64867 0.47141 0.00000
|
|
61 6PX 0.00000 0.00000 0.00000 0.00000 0.06616
|
|
62 6PY 0.00000 0.13596 0.00000 0.00000 0.00000
|
|
63 6PZ 0.00000 0.00000 0.09861 -0.16693 0.00000
|
|
64 7PX 0.00000 0.00000 0.00000 0.00000 -0.20124
|
|
65 7PY 0.00000 -0.42316 0.00000 0.00000 0.00000
|
|
66 7PZ 0.00000 0.00000 -0.32110 0.66776 0.00000
|
|
67 8PX 0.00000 0.00000 0.00000 0.00000 0.14570
|
|
68 8PY 0.00000 -0.81207 0.00000 0.00000 0.00000
|
|
69 8PZ 0.00000 0.00000 -1.26669 0.48550 0.00000
|
|
70 9PX 0.00000 0.00000 0.00000 0.00000 0.01306
|
|
71 9PY 0.00000 -0.00733 0.00000 0.00000 0.00000
|
|
72 9PZ 0.00000 0.00000 -0.07947 0.41907 0.00000
|
|
73 10D 0 0.00000 0.00000 -0.07746 0.06385 0.00000
|
|
74 10D+1 0.00000 0.00000 0.00000 0.00000 -0.09260
|
|
75 10D-1 0.00000 -0.04270 0.00000 0.00000 0.00000
|
|
76 10D+2 0.00000 0.00000 0.06192 -0.03584 0.00000
|
|
77 10D-2 0.15343 0.00000 0.00000 0.00000 0.00000
|
|
78 11D 0 0.00000 0.00000 0.00779 0.04774 0.00000
|
|
79 11D+1 0.00000 0.00000 0.00000 0.00000 -0.08088
|
|
80 11D-1 0.00000 0.32916 0.00000 0.00000 0.00000
|
|
81 11D+2 0.00000 0.00000 -0.34659 0.22032 0.00000
|
|
82 11D-2 0.08359 0.00000 0.00000 0.00000 0.00000
|
|
83 12D 0 0.00000 0.00000 0.63107 -0.82939 0.00000
|
|
84 12D+1 0.00000 0.00000 0.00000 0.00000 -0.14547
|
|
85 12D-1 0.00000 0.23343 0.00000 0.00000 0.00000
|
|
86 12D+2 0.00000 0.00000 -0.36071 -0.51653 0.00000
|
|
87 12D-2 0.68127 0.00000 0.00000 0.00000 0.00000
|
|
88 13F 0 0.00000 0.00000 0.14125 -0.09479 0.00000
|
|
89 13F+1 0.00000 0.00000 0.00000 0.00000 -0.12508
|
|
90 13F-1 0.00000 -0.61137 0.00000 0.00000 0.00000
|
|
91 13F+2 0.00000 0.00000 0.05770 0.01498 0.00000
|
|
92 13F-2 -0.49133 0.00000 0.00000 0.00000 0.00000
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 -0.07553
|
|
94 13F-3 0.00000 -0.10656 0.00000 0.00000 0.00000
|
|
95 14F 0 0.00000 0.00000 -0.05584 0.62011 0.00000
|
|
96 14F+1 0.00000 0.00000 0.00000 0.00000 0.36272
|
|
97 14F-1 0.00000 0.52066 0.00000 0.00000 0.00000
|
|
98 14F+2 0.00000 0.00000 0.09715 0.04512 0.00000
|
|
99 14F-2 0.98731 0.00000 0.00000 0.00000 0.00000
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.19921
|
|
101 14F-3 0.00000 0.20271 0.00000 0.00000 0.00000
|
|
102 15G 0 0.00000 0.00000 0.00154 0.15812 0.00000
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.07651
|
|
104 15G-1 0.00000 0.18060 0.00000 0.00000 0.00000
|
|
105 15G+2 0.00000 0.00000 -0.04125 0.07034 0.00000
|
|
106 15G-2 -0.42092 0.00000 0.00000 0.00000 0.00000
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 -0.00343
|
|
108 15G-3 0.00000 -0.09329 0.00000 0.00000 0.00000
|
|
109 15G+4 0.00000 0.00000 -0.01388 -0.02294 0.00000
|
|
110 15G-4 -0.15234 0.00000 0.00000 0.00000 0.00000
|
|
111 3 H 1S 0.00000 -0.11486 0.10087 0.01797 0.00000
|
|
112 2S 0.00000 0.21375 -0.19670 0.10951 0.00000
|
|
113 3S 0.00000 0.88634 -1.99679 -0.54204 0.00000
|
|
114 4S 0.00000 0.06697 -0.29439 -0.16436 0.00000
|
|
115 5PX 0.35729 0.00000 0.00000 0.00000 -0.05783
|
|
116 5PY 0.00000 -0.21754 0.05340 0.01984 0.00000
|
|
117 5PZ 0.00000 0.15093 -0.03644 -0.04520 0.00000
|
|
118 6PX -0.59293 0.00000 0.00000 0.00000 0.08704
|
|
119 6PY 0.00000 0.11900 0.17151 0.13991 0.00000
|
|
120 6PZ 0.00000 -0.34187 0.14241 0.04773 0.00000
|
|
121 7PX 0.40934 0.00000 0.00000 0.00000 -0.08558
|
|
122 7PY 0.00000 -0.64603 0.92140 0.71324 0.00000
|
|
123 7PZ 0.00000 -0.04422 0.30363 -0.25927 0.00000
|
|
124 8D 0 0.00000 0.03240 0.29534 0.22604 0.00000
|
|
125 8D+1 0.37706 0.00000 0.00000 0.00000 0.53111
|
|
126 8D-1 0.00000 0.14941 -0.17233 -0.27812 0.00000
|
|
127 8D+2 0.00000 0.40131 -0.51446 -0.50871 0.00000
|
|
128 8D-2 -0.06790 0.00000 0.00000 0.00000 -0.33543
|
|
129 9D 0 0.00000 -0.20426 -0.16594 -0.08407 0.00000
|
|
130 9D+1 -0.50962 0.00000 0.00000 0.00000 -0.41509
|
|
131 9D-1 0.00000 -0.09146 -0.01917 0.17368 0.00000
|
|
132 9D+2 0.00000 -0.51662 0.47553 0.56380 0.00000
|
|
133 9D-2 0.14768 0.00000 0.00000 0.00000 0.27838
|
|
134 10F 0 0.00000 0.02946 0.02765 0.10679 0.00000
|
|
135 10F+1 0.32838 0.00000 0.00000 0.00000 0.09741
|
|
136 10F-1 0.00000 0.32969 0.04903 0.01371 0.00000
|
|
137 10F+2 0.00000 -0.07347 -0.00685 0.00135 0.00000
|
|
138 10F-2 0.28695 0.00000 0.00000 0.00000 0.04568
|
|
139 10F+3 0.00379 0.00000 0.00000 0.00000 0.08799
|
|
140 10F-3 0.00000 0.27159 -0.00605 -0.07117 0.00000
|
|
141 4 H 1S 0.00000 0.11486 0.10087 0.01797 0.00000
|
|
142 2S 0.00000 -0.21375 -0.19670 0.10951 0.00000
|
|
143 3S 0.00000 -0.88634 -1.99679 -0.54204 0.00000
|
|
144 4S 0.00000 -0.06697 -0.29439 -0.16436 0.00000
|
|
145 5PX -0.35729 0.00000 0.00000 0.00000 -0.05783
|
|
146 5PY 0.00000 -0.21754 -0.05340 -0.01984 0.00000
|
|
147 5PZ 0.00000 -0.15093 -0.03644 -0.04520 0.00000
|
|
148 6PX 0.59293 0.00000 0.00000 0.00000 0.08704
|
|
149 6PY 0.00000 0.11900 -0.17151 -0.13991 0.00000
|
|
150 6PZ 0.00000 0.34187 0.14241 0.04773 0.00000
|
|
151 7PX -0.40934 0.00000 0.00000 0.00000 -0.08558
|
|
152 7PY 0.00000 -0.64603 -0.92140 -0.71324 0.00000
|
|
153 7PZ 0.00000 0.04422 0.30363 -0.25927 0.00000
|
|
154 8D 0 0.00000 -0.03240 0.29534 0.22604 0.00000
|
|
155 8D+1 -0.37706 0.00000 0.00000 0.00000 0.53111
|
|
156 8D-1 0.00000 0.14941 0.17233 0.27812 0.00000
|
|
157 8D+2 0.00000 -0.40131 -0.51446 -0.50871 0.00000
|
|
158 8D-2 -0.06790 0.00000 0.00000 0.00000 0.33543
|
|
159 9D 0 0.00000 0.20426 -0.16594 -0.08407 0.00000
|
|
160 9D+1 0.50962 0.00000 0.00000 0.00000 -0.41509
|
|
161 9D-1 0.00000 -0.09146 0.01917 -0.17368 0.00000
|
|
162 9D+2 0.00000 0.51662 0.47553 0.56380 0.00000
|
|
163 9D-2 0.14768 0.00000 0.00000 0.00000 -0.27838
|
|
164 10F 0 0.00000 -0.02946 0.02765 0.10679 0.00000
|
|
165 10F+1 -0.32838 0.00000 0.00000 0.00000 0.09741
|
|
166 10F-1 0.00000 0.32969 -0.04903 -0.01371 0.00000
|
|
167 10F+2 0.00000 0.07347 -0.00685 0.00135 0.00000
|
|
168 10F-2 0.28695 0.00000 0.00000 0.00000 -0.04568
|
|
169 10F+3 -0.00379 0.00000 0.00000 0.00000 0.08799
|
|
170 10F-3 0.00000 0.27159 0.00605 0.07117 0.00000
|
|
171 5 H 1S 0.00000 -0.11486 0.10087 -0.01797 0.00000
|
|
172 2S 0.00000 0.21375 -0.19670 -0.10951 0.00000
|
|
173 3S 0.00000 0.88634 -1.99679 0.54204 0.00000
|
|
174 4S 0.00000 0.06697 -0.29439 0.16436 0.00000
|
|
175 5PX -0.35729 0.00000 0.00000 0.00000 -0.05783
|
|
176 5PY 0.00000 -0.21754 0.05340 -0.01984 0.00000
|
|
177 5PZ 0.00000 -0.15093 0.03644 -0.04520 0.00000
|
|
178 6PX 0.59293 0.00000 0.00000 0.00000 0.08704
|
|
179 6PY 0.00000 0.11900 0.17151 -0.13991 0.00000
|
|
180 6PZ 0.00000 0.34187 -0.14241 0.04773 0.00000
|
|
181 7PX -0.40934 0.00000 0.00000 0.00000 -0.08558
|
|
182 7PY 0.00000 -0.64603 0.92140 -0.71324 0.00000
|
|
183 7PZ 0.00000 0.04422 -0.30363 -0.25927 0.00000
|
|
184 8D 0 0.00000 0.03240 0.29534 -0.22604 0.00000
|
|
185 8D+1 0.37706 0.00000 0.00000 0.00000 -0.53111
|
|
186 8D-1 0.00000 -0.14941 0.17233 -0.27812 0.00000
|
|
187 8D+2 0.00000 0.40131 -0.51446 0.50871 0.00000
|
|
188 8D-2 0.06790 0.00000 0.00000 0.00000 -0.33543
|
|
189 9D 0 0.00000 -0.20426 -0.16594 0.08407 0.00000
|
|
190 9D+1 -0.50962 0.00000 0.00000 0.00000 0.41509
|
|
191 9D-1 0.00000 0.09146 0.01917 0.17368 0.00000
|
|
192 9D+2 0.00000 -0.51662 0.47553 -0.56380 0.00000
|
|
193 9D-2 -0.14768 0.00000 0.00000 0.00000 0.27838
|
|
194 10F 0 0.00000 -0.02946 -0.02765 0.10679 0.00000
|
|
195 10F+1 -0.32838 0.00000 0.00000 0.00000 0.09741
|
|
196 10F-1 0.00000 0.32969 0.04903 -0.01371 0.00000
|
|
197 10F+2 0.00000 0.07347 0.00685 0.00135 0.00000
|
|
198 10F-2 0.28695 0.00000 0.00000 0.00000 -0.04568
|
|
199 10F+3 -0.00379 0.00000 0.00000 0.00000 0.08799
|
|
200 10F-3 0.00000 0.27159 -0.00605 0.07117 0.00000
|
|
201 6 H 1S 0.00000 0.11486 0.10087 -0.01797 0.00000
|
|
202 2S 0.00000 -0.21375 -0.19670 -0.10951 0.00000
|
|
203 3S 0.00000 -0.88634 -1.99679 0.54204 0.00000
|
|
204 4S 0.00000 -0.06697 -0.29439 0.16436 0.00000
|
|
205 5PX 0.35729 0.00000 0.00000 0.00000 -0.05783
|
|
206 5PY 0.00000 -0.21754 -0.05340 0.01984 0.00000
|
|
207 5PZ 0.00000 0.15093 0.03644 -0.04520 0.00000
|
|
208 6PX -0.59293 0.00000 0.00000 0.00000 0.08704
|
|
209 6PY 0.00000 0.11900 -0.17151 0.13991 0.00000
|
|
210 6PZ 0.00000 -0.34187 -0.14241 0.04773 0.00000
|
|
211 7PX 0.40934 0.00000 0.00000 0.00000 -0.08558
|
|
212 7PY 0.00000 -0.64603 -0.92140 0.71324 0.00000
|
|
213 7PZ 0.00000 -0.04422 -0.30363 -0.25927 0.00000
|
|
214 8D 0 0.00000 -0.03240 0.29534 -0.22604 0.00000
|
|
215 8D+1 -0.37706 0.00000 0.00000 0.00000 -0.53111
|
|
216 8D-1 0.00000 -0.14941 -0.17233 0.27812 0.00000
|
|
217 8D+2 0.00000 -0.40131 -0.51446 0.50871 0.00000
|
|
218 8D-2 0.06790 0.00000 0.00000 0.00000 0.33543
|
|
219 9D 0 0.00000 0.20426 -0.16594 0.08407 0.00000
|
|
220 9D+1 0.50962 0.00000 0.00000 0.00000 0.41509
|
|
221 9D-1 0.00000 0.09146 -0.01917 -0.17368 0.00000
|
|
222 9D+2 0.00000 0.51662 0.47553 -0.56380 0.00000
|
|
223 9D-2 -0.14768 0.00000 0.00000 0.00000 -0.27838
|
|
224 10F 0 0.00000 0.02946 -0.02765 0.10679 0.00000
|
|
225 10F+1 0.32838 0.00000 0.00000 0.00000 0.09741
|
|
226 10F-1 0.00000 0.32969 -0.04903 0.01371 0.00000
|
|
227 10F+2 0.00000 -0.07347 0.00685 0.00135 0.00000
|
|
228 10F-2 0.28695 0.00000 0.00000 0.00000 0.04568
|
|
229 10F+3 0.00379 0.00000 0.00000 0.00000 0.08799
|
|
230 10F-3 0.00000 0.27159 0.00605 -0.07117 0.00000
|
|
191 192 193 194 195
|
|
(B1G)--V (B2G)--V (B3G)--V (B1U)--V (B1G)--V
|
|
Eigenvalues -- 8.58697 8.59768 8.67874 8.71141 8.76995
|
|
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25 11D-1 0.00000 0.00000 -1.28811 0.00000 0.00000
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27 11D-2 -0.01989 0.00000 0.00000 0.00000 1.24793
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28 12D 0 0.00000 0.00000 0.00000 0.89703 0.00000
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30 12D-1 0.00000 0.00000 -5.70858 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00000 -0.21934 0.00000
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32 12D-2 -0.22009 0.00000 0.00000 0.00000 0.32497
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33 13F 0 0.00000 0.00000 0.00000 -0.11732 0.00000
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34 13F+1 0.00000 -0.08732 0.00000 0.00000 0.00000
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35 13F-1 0.00000 0.00000 -0.44212 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 -0.15855 0.00000
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37 13F-2 -0.24590 0.00000 0.00000 0.00000 0.07168
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38 13F+3 0.00000 -0.12680 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 -0.05137 0.00000 0.00000
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40 14F 0 0.00000 0.00000 0.00000 0.57722 0.00000
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41 14F+1 0.00000 0.18723 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.00000 2.27427 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 1.06503 0.00000
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44 14F-2 -0.03079 0.00000 0.00000 0.00000 0.51425
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45 14F+3 0.00000 0.28930 0.00000 0.00000 0.00000
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50 15G+2 0.00000 0.00000 0.00000 -0.25868 0.00000
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51 15G-2 -0.26946 0.00000 0.00000 0.00000 -0.15074
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52 15G+3 0.00000 -0.01818 0.00000 0.00000 0.00000
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53 15G-3 0.00000 0.00000 -0.05803 0.00000 0.00000
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54 15G+4 0.00000 0.00000 0.00000 0.37041 0.00000
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55 15G-4 -0.22899 0.00000 0.00000 0.00000 -0.15054
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56 2 C 1S 0.00000 0.00000 0.00000 -0.00962 0.00000
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57 2S 0.00000 0.00000 0.00000 0.04387 0.00000
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58 3S 0.00000 0.00000 0.00000 1.67538 0.00000
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59 4S 0.00000 0.00000 0.00000 -7.41271 0.00000
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60 5S 0.00000 0.00000 0.00000 -2.99324 0.00000
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61 6PX 0.00000 0.08772 0.00000 0.00000 0.00000
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62 6PY 0.00000 0.00000 0.18833 0.00000 0.00000
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63 6PZ 0.00000 0.00000 0.00000 -0.14132 0.00000
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80 11D-1 0.00000 0.00000 -1.28811 0.00000 0.00000
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81 11D+2 0.00000 0.00000 0.00000 1.16667 0.00000
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82 11D-2 -0.01989 0.00000 0.00000 0.00000 1.24793
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83 12D 0 0.00000 0.00000 0.00000 -0.89703 0.00000
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85 12D-1 0.00000 0.00000 -5.70858 0.00000 0.00000
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86 12D+2 0.00000 0.00000 0.00000 0.21934 0.00000
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87 12D-2 -0.22009 0.00000 0.00000 0.00000 0.32497
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88 13F 0 0.00000 0.00000 0.00000 -0.11732 0.00000
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89 13F+1 0.00000 0.08732 0.00000 0.00000 0.00000
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90 13F-1 0.00000 0.00000 0.44212 0.00000 0.00000
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91 13F+2 0.00000 0.00000 0.00000 -0.15855 0.00000
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92 13F-2 0.24590 0.00000 0.00000 0.00000 -0.07168
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93 13F+3 0.00000 0.12680 0.00000 0.00000 0.00000
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94 13F-3 0.00000 0.00000 0.05137 0.00000 0.00000
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95 14F 0 0.00000 0.00000 0.00000 0.57722 0.00000
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96 14F+1 0.00000 -0.18723 0.00000 0.00000 0.00000
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97 14F-1 0.00000 0.00000 -2.27427 0.00000 0.00000
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98 14F+2 0.00000 0.00000 0.00000 1.06503 0.00000
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99 14F-2 0.03079 0.00000 0.00000 0.00000 -0.51425
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100 14F+3 0.00000 -0.28930 0.00000 0.00000 0.00000
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101 14F-3 0.00000 0.00000 0.25720 0.00000 0.00000
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102 15G 0 0.00000 0.00000 0.00000 -0.34266 0.00000
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103 15G+1 0.00000 0.11967 0.00000 0.00000 0.00000
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104 15G-1 0.00000 0.00000 -0.22911 0.00000 0.00000
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105 15G+2 0.00000 0.00000 0.00000 0.25868 0.00000
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106 15G-2 -0.26946 0.00000 0.00000 0.00000 -0.15074
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107 15G+3 0.00000 -0.01818 0.00000 0.00000 0.00000
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108 15G-3 0.00000 0.00000 -0.05803 0.00000 0.00000
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109 15G+4 0.00000 0.00000 0.00000 -0.37041 0.00000
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110 15G-4 -0.22899 0.00000 0.00000 0.00000 -0.15054
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111 3 H 1S 0.00000 0.00000 0.16663 0.09102 0.00000
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112 2S 0.00000 0.00000 -0.80116 0.27565 0.00000
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113 3S 0.00000 0.00000 2.27386 -1.08251 0.00000
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114 4S 0.00000 0.00000 -0.44628 -0.02444 0.00000
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115 5PX -0.03092 -0.02583 0.00000 0.00000 0.55642
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|
116 5PY 0.00000 0.00000 -0.12880 -0.15697 0.00000
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117 5PZ 0.00000 0.00000 0.33231 -0.23454 0.00000
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118 6PX 0.02050 0.07468 0.00000 0.00000 -0.90667
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119 6PY 0.00000 0.00000 0.43397 0.32061 0.00000
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120 6PZ 0.00000 0.00000 -0.60188 0.47038 0.00000
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121 7PX 0.23100 -0.13878 0.00000 0.00000 -0.39594
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122 7PY 0.00000 0.00000 -0.87106 0.33301 0.00000
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123 7PZ 0.00000 0.00000 0.77715 0.19113 0.00000
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124 8D 0 0.00000 0.00000 0.43965 -0.01075 0.00000
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125 8D+1 0.56494 0.49233 0.00000 0.00000 -0.07859
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126 8D-1 0.00000 0.00000 -0.04219 0.06652 0.00000
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127 8D+2 0.00000 0.00000 -0.24831 0.04076 0.00000
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128 8D-2 -0.07881 -0.38527 0.00000 0.00000 -0.44992
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129 9D 0 0.00000 0.00000 -0.51125 -0.28669 0.00000
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130 9D+1 -0.29399 -0.39724 0.00000 0.00000 0.45750
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131 9D-1 0.00000 0.00000 0.21501 0.06218 0.00000
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132 9D+2 0.00000 0.00000 0.04301 0.30143 0.00000
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133 9D-2 -0.15038 0.37839 0.00000 0.00000 0.77698
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134 10F 0 0.00000 0.00000 0.21815 0.45654 0.00000
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135 10F+1 -0.15841 0.09195 0.00000 0.00000 -0.11071
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136 10F-1 0.00000 0.00000 0.21205 -0.08536 0.00000
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137 10F+2 0.00000 0.00000 0.05804 0.20529 0.00000
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138 10F-2 0.04575 0.01623 0.00000 0.00000 -0.35439
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139 10F+3 -0.20386 0.18432 0.00000 0.00000 0.19059
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140 10F-3 0.00000 0.00000 0.14536 -0.27287 0.00000
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|
141 4 H 1S 0.00000 0.00000 -0.16663 0.09102 0.00000
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142 2S 0.00000 0.00000 0.80116 0.27565 0.00000
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143 3S 0.00000 0.00000 -2.27386 -1.08251 0.00000
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144 4S 0.00000 0.00000 0.44628 -0.02444 0.00000
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145 5PX 0.03092 -0.02583 0.00000 0.00000 -0.55642
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146 5PY 0.00000 0.00000 -0.12880 0.15697 0.00000
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147 5PZ 0.00000 0.00000 -0.33231 -0.23454 0.00000
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148 6PX -0.02050 0.07468 0.00000 0.00000 0.90667
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149 6PY 0.00000 0.00000 0.43397 -0.32061 0.00000
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150 6PZ 0.00000 0.00000 0.60188 0.47038 0.00000
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151 7PX -0.23100 -0.13878 0.00000 0.00000 0.39594
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152 7PY 0.00000 0.00000 -0.87106 -0.33301 0.00000
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153 7PZ 0.00000 0.00000 -0.77715 0.19113 0.00000
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154 8D 0 0.00000 0.00000 -0.43965 -0.01075 0.00000
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155 8D+1 -0.56494 0.49233 0.00000 0.00000 0.07859
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156 8D-1 0.00000 0.00000 -0.04219 -0.06652 0.00000
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157 8D+2 0.00000 0.00000 0.24831 0.04076 0.00000
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158 8D-2 -0.07881 0.38527 0.00000 0.00000 -0.44992
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159 9D 0 0.00000 0.00000 0.51125 -0.28669 0.00000
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160 9D+1 0.29399 -0.39724 0.00000 0.00000 -0.45750
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161 9D-1 0.00000 0.00000 0.21501 -0.06218 0.00000
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162 9D+2 0.00000 0.00000 -0.04301 0.30143 0.00000
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163 9D-2 -0.15038 -0.37839 0.00000 0.00000 0.77698
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|
164 10F 0 0.00000 0.00000 -0.21815 0.45654 0.00000
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165 10F+1 0.15841 0.09195 0.00000 0.00000 0.11071
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166 10F-1 0.00000 0.00000 0.21205 0.08536 0.00000
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167 10F+2 0.00000 0.00000 -0.05804 0.20529 0.00000
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168 10F-2 0.04575 -0.01623 0.00000 0.00000 -0.35439
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169 10F+3 0.20386 0.18432 0.00000 0.00000 -0.19059
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|
170 10F-3 0.00000 0.00000 0.14536 0.27287 0.00000
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|
171 5 H 1S 0.00000 0.00000 -0.16663 -0.09102 0.00000
|
|
172 2S 0.00000 0.00000 0.80116 -0.27565 0.00000
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|
173 3S 0.00000 0.00000 -2.27386 1.08251 0.00000
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|
174 4S 0.00000 0.00000 0.44628 0.02444 0.00000
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|
175 5PX -0.03092 0.02583 0.00000 0.00000 0.55642
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|
176 5PY 0.00000 0.00000 0.12880 0.15697 0.00000
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177 5PZ 0.00000 0.00000 0.33231 -0.23454 0.00000
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|
178 6PX 0.02050 -0.07468 0.00000 0.00000 -0.90667
|
|
179 6PY 0.00000 0.00000 -0.43397 -0.32061 0.00000
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|
180 6PZ 0.00000 0.00000 -0.60188 0.47038 0.00000
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|
181 7PX 0.23100 0.13878 0.00000 0.00000 -0.39594
|
|
182 7PY 0.00000 0.00000 0.87106 -0.33301 0.00000
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|
183 7PZ 0.00000 0.00000 0.77715 0.19113 0.00000
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184 8D 0 0.00000 0.00000 -0.43965 0.01075 0.00000
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185 8D+1 -0.56494 0.49233 0.00000 0.00000 0.07859
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186 8D-1 0.00000 0.00000 -0.04219 0.06652 0.00000
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187 8D+2 0.00000 0.00000 0.24831 -0.04076 0.00000
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188 8D-2 -0.07881 0.38527 0.00000 0.00000 -0.44992
|
|
189 9D 0 0.00000 0.00000 0.51125 0.28669 0.00000
|
|
190 9D+1 0.29399 -0.39724 0.00000 0.00000 -0.45750
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|
191 9D-1 0.00000 0.00000 0.21501 0.06218 0.00000
|
|
192 9D+2 0.00000 0.00000 -0.04301 -0.30143 0.00000
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193 9D-2 -0.15038 -0.37839 0.00000 0.00000 0.77698
|
|
194 10F 0 0.00000 0.00000 0.21815 0.45654 0.00000
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195 10F+1 -0.15841 -0.09195 0.00000 0.00000 -0.11071
|
|
196 10F-1 0.00000 0.00000 -0.21205 0.08536 0.00000
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|
197 10F+2 0.00000 0.00000 0.05804 0.20529 0.00000
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|
198 10F-2 -0.04575 0.01623 0.00000 0.00000 0.35439
|
|
199 10F+3 -0.20386 -0.18432 0.00000 0.00000 0.19059
|
|
200 10F-3 0.00000 0.00000 -0.14536 0.27287 0.00000
|
|
201 6 H 1S 0.00000 0.00000 0.16663 -0.09102 0.00000
|
|
202 2S 0.00000 0.00000 -0.80116 -0.27565 0.00000
|
|
203 3S 0.00000 0.00000 2.27386 1.08251 0.00000
|
|
204 4S 0.00000 0.00000 -0.44628 0.02444 0.00000
|
|
205 5PX 0.03092 0.02583 0.00000 0.00000 -0.55642
|
|
206 5PY 0.00000 0.00000 0.12880 -0.15697 0.00000
|
|
207 5PZ 0.00000 0.00000 -0.33231 -0.23454 0.00000
|
|
208 6PX -0.02050 -0.07468 0.00000 0.00000 0.90667
|
|
209 6PY 0.00000 0.00000 -0.43397 0.32061 0.00000
|
|
210 6PZ 0.00000 0.00000 0.60188 0.47038 0.00000
|
|
211 7PX -0.23100 0.13878 0.00000 0.00000 0.39594
|
|
212 7PY 0.00000 0.00000 0.87106 0.33301 0.00000
|
|
213 7PZ 0.00000 0.00000 -0.77715 0.19113 0.00000
|
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214 8D 0 0.00000 0.00000 0.43965 0.01075 0.00000
|
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215 8D+1 0.56494 0.49233 0.00000 0.00000 -0.07859
|
|
216 8D-1 0.00000 0.00000 -0.04219 -0.06652 0.00000
|
|
217 8D+2 0.00000 0.00000 -0.24831 -0.04076 0.00000
|
|
218 8D-2 -0.07881 -0.38527 0.00000 0.00000 -0.44992
|
|
219 9D 0 0.00000 0.00000 -0.51125 0.28669 0.00000
|
|
220 9D+1 -0.29399 -0.39724 0.00000 0.00000 0.45750
|
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221 9D-1 0.00000 0.00000 0.21501 -0.06218 0.00000
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222 9D+2 0.00000 0.00000 0.04301 -0.30143 0.00000
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223 9D-2 -0.15038 0.37839 0.00000 0.00000 0.77698
|
|
224 10F 0 0.00000 0.00000 -0.21815 0.45654 0.00000
|
|
225 10F+1 0.15841 -0.09195 0.00000 0.00000 0.11071
|
|
226 10F-1 0.00000 0.00000 -0.21205 -0.08536 0.00000
|
|
227 10F+2 0.00000 0.00000 -0.05804 0.20529 0.00000
|
|
228 10F-2 -0.04575 -0.01623 0.00000 0.00000 0.35439
|
|
229 10F+3 0.20386 -0.18432 0.00000 0.00000 -0.19059
|
|
230 10F-3 0.00000 0.00000 -0.14536 -0.27287 0.00000
|
|
196 197 198 199 200
|
|
(B2U)--V (AG)--V (B3U)--V (AU)--V (B2U)--V
|
|
Eigenvalues -- 8.79811 8.83510 8.93395 8.93979 8.99368
|
|
1 1 C 1S 0.00000 -0.10995 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.16506 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 1.56839 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 3.70479 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.63348 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 -0.25925 0.00000 0.00000
|
|
7 6PY 0.14365 0.00000 0.00000 0.00000 -0.31685
|
|
8 6PZ 0.00000 -0.00381 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.76479 0.00000 0.00000
|
|
10 7PY -0.37014 0.00000 0.00000 0.00000 0.52057
|
|
11 7PZ 0.00000 -1.64944 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.99805 0.00000 0.00000
|
|
13 8PY -0.01606 0.00000 0.00000 0.00000 4.60408
|
|
14 8PZ 0.00000 3.92133 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 -0.00730 0.00000 0.00000
|
|
16 9PY 0.02607 0.00000 0.00000 0.00000 0.51058
|
|
17 9PZ 0.00000 0.38445 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 1.16259 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.10818 0.00000 0.00000
|
|
20 10D-1 0.14599 0.00000 0.00000 0.00000 -0.73086
|
|
21 10D+2 0.00000 0.00434 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 -0.01594 0.00000
|
|
23 11D 0 0.00000 -1.06926 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.71381 0.00000 0.00000
|
|
25 11D-1 -0.58117 0.00000 0.00000 0.00000 1.95865
|
|
26 11D+2 0.00000 -0.26539 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 1.06217 0.00000
|
|
28 12D 0 0.00000 -1.09706 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.28007 0.00000 0.00000
|
|
30 12D-1 0.95535 0.00000 0.00000 0.00000 1.28780
|
|
31 12D+2 0.00000 -0.67636 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.69087 0.00000
|
|
33 13F 0 0.00000 -0.09080 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.10427 0.00000 0.00000
|
|
35 13F-1 0.40378 0.00000 0.00000 0.00000 -0.26504
|
|
36 13F+2 0.00000 -0.05269 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.09408 0.00000
|
|
38 13F+3 0.00000 0.00000 -0.16156 0.00000 0.00000
|
|
39 13F-3 0.04665 0.00000 0.00000 0.00000 -0.14846
|
|
40 14F 0 0.00000 0.94302 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.05975 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.95883 0.00000
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45 14F+3 0.00000 0.00000 -0.38688 0.00000 0.00000
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50 15G+2 0.00000 -0.04789 0.00000 0.00000 0.00000
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52 15G+3 0.00000 0.00000 -0.04588 0.00000 0.00000
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53 15G-3 0.01191 0.00000 0.00000 0.00000 -0.08591
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54 15G+4 0.00000 0.00053 0.00000 0.00000 0.00000
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55 15G-4 0.00000 0.00000 0.00000 0.04103 0.00000
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56 2 C 1S 0.00000 -0.10995 0.00000 0.00000 0.00000
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57 2S 0.00000 0.16506 0.00000 0.00000 0.00000
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58 3S 0.00000 1.56839 0.00000 0.00000 0.00000
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59 4S 0.00000 3.70479 0.00000 0.00000 0.00000
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60 5S 0.00000 0.63348 0.00000 0.00000 0.00000
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61 6PX 0.00000 0.00000 -0.25925 0.00000 0.00000
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62 6PY 0.14365 0.00000 0.00000 0.00000 -0.31685
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63 6PZ 0.00000 0.00381 0.00000 0.00000 0.00000
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64 7PX 0.00000 0.00000 0.76479 0.00000 0.00000
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65 7PY -0.37014 0.00000 0.00000 0.00000 0.52057
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68 8PY -0.01606 0.00000 0.00000 0.00000 4.60408
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81 11D+2 0.00000 -0.26539 0.00000 0.00000 0.00000
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82 11D-2 0.00000 0.00000 0.00000 -1.06217 0.00000
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83 12D 0 0.00000 -1.09706 0.00000 0.00000 0.00000
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85 12D-1 -0.95535 0.00000 0.00000 0.00000 -1.28780
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86 12D+2 0.00000 -0.67636 0.00000 0.00000 0.00000
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87 12D-2 0.00000 0.00000 0.00000 -0.69087 0.00000
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88 13F 0 0.00000 0.09080 0.00000 0.00000 0.00000
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89 13F+1 0.00000 0.00000 0.10427 0.00000 0.00000
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90 13F-1 0.40378 0.00000 0.00000 0.00000 -0.26504
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91 13F+2 0.00000 0.05269 0.00000 0.00000 0.00000
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92 13F-2 0.00000 0.00000 0.00000 0.09408 0.00000
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93 13F+3 0.00000 0.00000 -0.16156 0.00000 0.00000
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94 13F-3 0.04665 0.00000 0.00000 0.00000 -0.14846
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95 14F 0 0.00000 -0.94302 0.00000 0.00000 0.00000
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96 14F+1 0.00000 0.00000 0.05975 0.00000 0.00000
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97 14F-1 -0.55744 0.00000 0.00000 0.00000 0.91942
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98 14F+2 0.00000 0.32716 0.00000 0.00000 0.00000
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99 14F-2 0.00000 0.00000 0.00000 0.95883 0.00000
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100 14F+3 0.00000 0.00000 -0.38688 0.00000 0.00000
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101 14F-3 0.20600 0.00000 0.00000 0.00000 -0.15499
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102 15G 0 0.00000 -0.59203 0.00000 0.00000 0.00000
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103 15G+1 0.00000 0.00000 -0.10451 0.00000 0.00000
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104 15G-1 -0.16846 0.00000 0.00000 0.00000 0.03034
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105 15G+2 0.00000 -0.04789 0.00000 0.00000 0.00000
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106 15G-2 0.00000 0.00000 0.00000 -0.20156 0.00000
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107 15G+3 0.00000 0.00000 0.04588 0.00000 0.00000
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108 15G-3 -0.01191 0.00000 0.00000 0.00000 0.08591
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109 15G+4 0.00000 0.00053 0.00000 0.00000 0.00000
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110 15G-4 0.00000 0.00000 0.00000 -0.04103 0.00000
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111 3 H 1S -0.00551 0.17092 0.00000 0.00000 0.44256
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112 2S 0.21352 -0.57752 0.00000 0.00000 -1.48837
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113 3S -0.10242 -2.17992 0.00000 0.00000 -3.71086
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114 4S -0.00154 -0.10256 0.00000 0.00000 -0.29387
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115 5PX 0.00000 0.00000 0.51232 0.57626 0.00000
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116 5PY 0.06240 -0.15752 0.00000 0.00000 -0.14126
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117 5PZ -0.04954 0.10465 0.00000 0.00000 0.07134
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118 6PX 0.00000 0.00000 -0.77559 -1.01043 0.00000
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119 6PY -0.33961 0.51871 0.00000 0.00000 0.98612
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120 6PZ 0.03569 -0.02925 0.00000 0.00000 0.11073
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121 7PX 0.00000 0.00000 -0.44263 -0.65018 0.00000
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122 7PY 0.11859 0.58574 0.00000 0.00000 1.43575
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123 7PZ -0.49880 0.39952 0.00000 0.00000 0.63687
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124 8D 0 -0.54932 -0.03156 0.00000 0.00000 -0.16674
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125 8D+1 0.00000 0.00000 -0.23118 -0.30830 0.00000
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126 8D-1 0.13252 -0.20552 0.00000 0.00000 0.25178
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127 8D+2 0.22224 -0.01064 0.00000 0.00000 -0.18050
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128 8D-2 0.00000 0.00000 -0.41983 -0.36092 0.00000
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129 9D 0 0.55311 0.15571 0.00000 0.00000 0.25839
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130 9D+1 0.00000 0.00000 0.43294 0.48183 0.00000
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131 9D-1 0.06725 0.14056 0.00000 0.00000 -0.35389
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132 9D+2 -0.17317 0.14764 0.00000 0.00000 0.36520
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133 9D-2 0.00000 0.00000 0.80888 0.93245 0.00000
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134 10F 0 -0.12556 -0.06771 0.00000 0.00000 0.10643
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135 10F+1 0.00000 0.00000 -0.03735 0.11178 0.00000
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136 10F-1 -0.18713 -0.11920 0.00000 0.00000 0.08608
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137 10F+2 0.06113 -0.00977 0.00000 0.00000 0.04280
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138 10F-2 0.00000 0.00000 -0.22793 -0.26901 0.00000
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139 10F+3 0.00000 0.00000 0.35487 0.31533 0.00000
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140 10F-3 -0.08001 -0.02032 0.00000 0.00000 0.13897
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141 4 H 1S 0.00551 0.17092 0.00000 0.00000 -0.44256
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142 2S -0.21352 -0.57752 0.00000 0.00000 1.48837
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143 3S 0.10242 -2.17992 0.00000 0.00000 3.71086
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144 4S 0.00154 -0.10256 0.00000 0.00000 0.29387
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145 5PX 0.00000 0.00000 0.51232 -0.57626 0.00000
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146 5PY 0.06240 0.15752 0.00000 0.00000 -0.14126
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147 5PZ 0.04954 0.10465 0.00000 0.00000 -0.07134
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148 6PX 0.00000 0.00000 -0.77559 1.01043 0.00000
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149 6PY -0.33961 -0.51871 0.00000 0.00000 0.98612
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150 6PZ -0.03569 -0.02925 0.00000 0.00000 -0.11073
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151 7PX 0.00000 0.00000 -0.44263 0.65018 0.00000
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152 7PY 0.11859 -0.58574 0.00000 0.00000 1.43575
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153 7PZ 0.49880 0.39952 0.00000 0.00000 -0.63687
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154 8D 0 0.54932 -0.03156 0.00000 0.00000 0.16674
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155 8D+1 0.00000 0.00000 -0.23118 0.30830 0.00000
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156 8D-1 0.13252 0.20552 0.00000 0.00000 0.25178
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157 8D+2 -0.22224 -0.01064 0.00000 0.00000 0.18050
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158 8D-2 0.00000 0.00000 0.41983 -0.36092 0.00000
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159 9D 0 -0.55311 0.15571 0.00000 0.00000 -0.25839
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160 9D+1 0.00000 0.00000 0.43294 -0.48183 0.00000
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161 9D-1 0.06725 -0.14056 0.00000 0.00000 -0.35389
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162 9D+2 0.17317 0.14764 0.00000 0.00000 -0.36520
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163 9D-2 0.00000 0.00000 -0.80888 0.93245 0.00000
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164 10F 0 0.12556 -0.06771 0.00000 0.00000 -0.10643
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165 10F+1 0.00000 0.00000 -0.03735 -0.11178 0.00000
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166 10F-1 -0.18713 0.11920 0.00000 0.00000 0.08608
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167 10F+2 -0.06113 -0.00977 0.00000 0.00000 -0.04280
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168 10F-2 0.00000 0.00000 0.22793 -0.26901 0.00000
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169 10F+3 0.00000 0.00000 0.35487 -0.31533 0.00000
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170 10F-3 -0.08001 0.02032 0.00000 0.00000 0.13897
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|
171 5 H 1S -0.00551 0.17092 0.00000 0.00000 0.44256
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|
172 2S 0.21352 -0.57752 0.00000 0.00000 -1.48837
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|
173 3S -0.10242 -2.17992 0.00000 0.00000 -3.71086
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|
174 4S -0.00154 -0.10256 0.00000 0.00000 -0.29387
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175 5PX 0.00000 0.00000 0.51232 -0.57626 0.00000
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|
176 5PY 0.06240 -0.15752 0.00000 0.00000 -0.14126
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|
177 5PZ 0.04954 -0.10465 0.00000 0.00000 -0.07134
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|
178 6PX 0.00000 0.00000 -0.77559 1.01043 0.00000
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|
179 6PY -0.33961 0.51871 0.00000 0.00000 0.98612
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|
180 6PZ -0.03569 0.02925 0.00000 0.00000 -0.11073
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|
181 7PX 0.00000 0.00000 -0.44263 0.65018 0.00000
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|
182 7PY 0.11859 0.58574 0.00000 0.00000 1.43575
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|
183 7PZ 0.49880 -0.39952 0.00000 0.00000 -0.63687
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184 8D 0 -0.54932 -0.03156 0.00000 0.00000 -0.16674
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185 8D+1 0.00000 0.00000 0.23118 -0.30830 0.00000
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186 8D-1 -0.13252 0.20552 0.00000 0.00000 -0.25178
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187 8D+2 0.22224 -0.01064 0.00000 0.00000 -0.18050
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188 8D-2 0.00000 0.00000 -0.41983 0.36092 0.00000
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|
189 9D 0 0.55311 0.15571 0.00000 0.00000 0.25839
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|
190 9D+1 0.00000 0.00000 -0.43294 0.48183 0.00000
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|
191 9D-1 -0.06725 -0.14056 0.00000 0.00000 0.35389
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|
192 9D+2 -0.17317 0.14764 0.00000 0.00000 0.36520
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|
193 9D-2 0.00000 0.00000 0.80888 -0.93245 0.00000
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194 10F 0 0.12556 0.06771 0.00000 0.00000 -0.10643
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195 10F+1 0.00000 0.00000 -0.03735 -0.11178 0.00000
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196 10F-1 -0.18713 -0.11920 0.00000 0.00000 0.08608
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197 10F+2 -0.06113 0.00977 0.00000 0.00000 -0.04280
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198 10F-2 0.00000 0.00000 0.22793 -0.26901 0.00000
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199 10F+3 0.00000 0.00000 0.35487 -0.31533 0.00000
|
|
200 10F-3 -0.08001 -0.02032 0.00000 0.00000 0.13897
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|
201 6 H 1S 0.00551 0.17092 0.00000 0.00000 -0.44256
|
|
202 2S -0.21352 -0.57752 0.00000 0.00000 1.48837
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|
203 3S 0.10242 -2.17992 0.00000 0.00000 3.71086
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|
204 4S 0.00154 -0.10256 0.00000 0.00000 0.29387
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|
205 5PX 0.00000 0.00000 0.51232 0.57626 0.00000
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|
206 5PY 0.06240 0.15752 0.00000 0.00000 -0.14126
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|
207 5PZ -0.04954 -0.10465 0.00000 0.00000 0.07134
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|
208 6PX 0.00000 0.00000 -0.77559 -1.01043 0.00000
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|
209 6PY -0.33961 -0.51871 0.00000 0.00000 0.98612
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|
210 6PZ 0.03569 0.02925 0.00000 0.00000 0.11073
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|
211 7PX 0.00000 0.00000 -0.44263 -0.65018 0.00000
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212 7PY 0.11859 -0.58574 0.00000 0.00000 1.43575
|
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213 7PZ -0.49880 -0.39952 0.00000 0.00000 0.63687
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214 8D 0 0.54932 -0.03156 0.00000 0.00000 0.16674
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215 8D+1 0.00000 0.00000 0.23118 0.30830 0.00000
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|
216 8D-1 -0.13252 -0.20552 0.00000 0.00000 -0.25178
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217 8D+2 -0.22224 -0.01064 0.00000 0.00000 0.18050
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218 8D-2 0.00000 0.00000 0.41983 0.36092 0.00000
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219 9D 0 -0.55311 0.15571 0.00000 0.00000 -0.25839
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220 9D+1 0.00000 0.00000 -0.43294 -0.48183 0.00000
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221 9D-1 -0.06725 0.14056 0.00000 0.00000 0.35389
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222 9D+2 0.17317 0.14764 0.00000 0.00000 -0.36520
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223 9D-2 0.00000 0.00000 -0.80888 -0.93245 0.00000
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224 10F 0 -0.12556 0.06771 0.00000 0.00000 0.10643
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225 10F+1 0.00000 0.00000 -0.03735 0.11178 0.00000
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|
226 10F-1 -0.18713 0.11920 0.00000 0.00000 0.08608
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227 10F+2 0.06113 0.00977 0.00000 0.00000 0.04280
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|
228 10F-2 0.00000 0.00000 -0.22793 -0.26901 0.00000
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229 10F+3 0.00000 0.00000 0.35487 0.31533 0.00000
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|
230 10F-3 -0.08001 0.02032 0.00000 0.00000 0.13897
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|
201 202 203 204 205
|
|
(AG)--V (B3G)--V (B2G)--V (B2G)--V (B1U)--V
|
|
Eigenvalues -- 8.99467 9.03685 9.05607 9.30673 9.32159
|
|
1 1 C 1S 0.03106 0.00000 0.00000 0.00000 -0.13676
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|
2 2S -0.02506 0.00000 0.00000 0.00000 -0.01455
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|
3 3S -1.78597 0.00000 0.00000 0.00000 -1.57208
|
|
4 4S 8.36069 0.00000 0.00000 0.00000 9.35119
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|
5 5S 1.35933 0.00000 0.00000 0.00000 4.85880
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|
6 6PX 0.00000 0.00000 -0.53105 -0.07298 0.00000
|
|
7 6PY 0.00000 0.20503 0.00000 0.00000 0.00000
|
|
8 6PZ -0.21710 0.00000 0.00000 0.00000 0.64230
|
|
9 7PX 0.00000 0.00000 0.98476 0.32101 0.00000
|
|
10 7PY 0.00000 -0.67327 0.00000 0.00000 0.00000
|
|
11 7PZ 0.46648 0.00000 0.00000 0.00000 -1.55178
|
|
12 8PX 0.00000 0.00000 2.66813 1.05933 0.00000
|
|
13 8PY 0.00000 -4.30579 0.00000 0.00000 0.00000
|
|
14 8PZ 2.47921 0.00000 0.00000 0.00000 -6.52512
|
|
15 9PX 0.00000 0.00000 0.14989 -0.06245 0.00000
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|
16 9PY 0.00000 -0.30047 0.00000 0.00000 0.00000
|
|
17 9PZ 0.36827 0.00000 0.00000 0.00000 -1.60673
|
|
18 10D 0 0.20505 0.00000 0.00000 0.00000 -0.31161
|
|
19 10D+1 0.00000 0.00000 0.68636 -0.23317 0.00000
|
|
20 10D-1 0.00000 0.47653 0.00000 0.00000 0.00000
|
|
21 10D+2 0.55170 0.00000 0.00000 0.00000 -0.24527
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.51097 0.00000 0.00000 0.00000 3.57666
|
|
24 11D+1 0.00000 0.00000 -2.51652 1.66423 0.00000
|
|
25 11D-1 0.00000 -1.95288 0.00000 0.00000 0.00000
|
|
26 11D+2 -1.57968 0.00000 0.00000 0.00000 0.66177
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.82387 0.00000 0.00000 0.00000 1.82802
|
|
29 12D+1 0.00000 0.00000 -0.96298 0.35538 0.00000
|
|
30 12D-1 0.00000 -3.31446 0.00000 0.00000 0.00000
|
|
31 12D+2 -1.08639 0.00000 0.00000 0.00000 -0.09376
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.02303 0.00000 0.00000 0.00000 -0.73880
|
|
34 13F+1 0.00000 0.00000 0.81489 -0.32624 0.00000
|
|
35 13F-1 0.00000 -0.49718 0.00000 0.00000 0.00000
|
|
36 13F+2 -0.02645 0.00000 0.00000 0.00000 -0.17358
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 -0.03078 -0.18181 0.00000
|
|
39 13F-3 0.00000 -0.21581 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.80282 0.00000 0.00000 0.00000 -0.08159
|
|
41 14F+1 0.00000 0.00000 1.27109 -0.31281 0.00000
|
|
42 14F-1 0.00000 1.22996 0.00000 0.00000 0.00000
|
|
43 14F+2 -0.81249 0.00000 0.00000 0.00000 0.36661
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 -0.13289 -0.97414 0.00000
|
|
46 14F-3 0.00000 0.77908 0.00000 0.00000 0.00000
|
|
47 15G 0 -0.20496 0.00000 0.00000 0.00000 0.27197
|
|
48 15G+1 0.00000 0.00000 -0.93408 0.29816 0.00000
|
|
49 15G-1 0.00000 0.45785 0.00000 0.00000 0.00000
|
|
50 15G+2 -0.12371 0.00000 0.00000 0.00000 -0.26140
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.10030 -0.02364 0.00000
|
|
53 15G-3 0.00000 -0.01309 0.00000 0.00000 0.00000
|
|
54 15G+4 -0.02888 0.00000 0.00000 0.00000 -0.11883
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 C 1S 0.03106 0.00000 0.00000 0.00000 0.13676
|
|
57 2S -0.02506 0.00000 0.00000 0.00000 0.01455
|
|
58 3S -1.78597 0.00000 0.00000 0.00000 1.57208
|
|
59 4S 8.36069 0.00000 0.00000 0.00000 -9.35119
|
|
60 5S 1.35933 0.00000 0.00000 0.00000 -4.85880
|
|
61 6PX 0.00000 0.00000 0.53105 0.07298 0.00000
|
|
62 6PY 0.00000 -0.20503 0.00000 0.00000 0.00000
|
|
63 6PZ 0.21710 0.00000 0.00000 0.00000 0.64230
|
|
64 7PX 0.00000 0.00000 -0.98476 -0.32101 0.00000
|
|
65 7PY 0.00000 0.67327 0.00000 0.00000 0.00000
|
|
66 7PZ -0.46648 0.00000 0.00000 0.00000 -1.55178
|
|
67 8PX 0.00000 0.00000 -2.66813 -1.05933 0.00000
|
|
68 8PY 0.00000 4.30579 0.00000 0.00000 0.00000
|
|
69 8PZ -2.47921 0.00000 0.00000 0.00000 -6.52512
|
|
70 9PX 0.00000 0.00000 -0.14989 0.06245 0.00000
|
|
71 9PY 0.00000 0.30047 0.00000 0.00000 0.00000
|
|
72 9PZ -0.36827 0.00000 0.00000 0.00000 -1.60673
|
|
73 10D 0 0.20505 0.00000 0.00000 0.00000 0.31161
|
|
74 10D+1 0.00000 0.00000 0.68636 -0.23317 0.00000
|
|
75 10D-1 0.00000 0.47653 0.00000 0.00000 0.00000
|
|
76 10D+2 0.55170 0.00000 0.00000 0.00000 0.24527
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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93 13F+3 0.00000 0.00000 0.03078 0.18181 0.00000
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98 14F+2 0.81249 0.00000 0.00000 0.00000 0.36661
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99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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100 14F+3 0.00000 0.00000 0.13289 0.97414 0.00000
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101 14F-3 0.00000 -0.77908 0.00000 0.00000 0.00000
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102 15G 0 -0.20496 0.00000 0.00000 0.00000 -0.27197
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103 15G+1 0.00000 0.00000 -0.93408 0.29816 0.00000
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104 15G-1 0.00000 0.45785 0.00000 0.00000 0.00000
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105 15G+2 -0.12371 0.00000 0.00000 0.00000 0.26140
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106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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107 15G+3 0.00000 0.00000 0.10030 -0.02364 0.00000
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108 15G-3 0.00000 -0.01309 0.00000 0.00000 0.00000
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109 15G+4 -0.02888 0.00000 0.00000 0.00000 0.11883
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110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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111 3 H 1S 0.41143 -0.34731 0.00000 0.00000 0.05642
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112 2S -1.78796 1.16367 0.00000 0.00000 0.28781
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113 3S -3.44889 5.73093 0.00000 0.00000 -0.02879
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114 4S -0.25805 0.14973 0.00000 0.00000 0.16733
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115 5PX 0.00000 0.00000 0.12492 0.69618 0.00000
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116 5PY 0.05707 -0.00910 0.00000 0.00000 -0.31797
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117 5PZ -0.10305 0.29303 0.00000 0.00000 0.18556
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118 6PX 0.00000 0.00000 -0.14562 -1.20222 0.00000
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119 6PY 0.64021 -0.39563 0.00000 0.00000 0.51477
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120 6PZ 0.61350 -1.16472 0.00000 0.00000 -0.51764
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121 7PX 0.00000 0.00000 -0.11858 -0.53460 0.00000
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122 7PY 1.02354 -2.01370 0.00000 0.00000 -0.05670
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123 7PZ 1.17844 -0.93242 0.00000 0.00000 -0.35171
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126 8D-1 0.47116 -0.09058 0.00000 0.00000 -0.25776
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128 8D-2 0.00000 0.00000 -0.14389 -0.25629 0.00000
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129 9D 0 -0.02211 -0.05024 0.00000 0.00000 0.23704
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130 9D+1 0.00000 0.00000 0.13758 0.69017 0.00000
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132 9D+2 0.00692 -0.42568 0.00000 0.00000 0.23850
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133 9D-2 0.00000 0.00000 0.16544 0.81892 0.00000
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134 10F 0 -0.13794 0.17646 0.00000 0.00000 -0.02935
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138 10F-2 0.00000 0.00000 -0.12251 -0.28551 0.00000
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139 10F+3 0.00000 0.00000 0.03847 0.29136 0.00000
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140 10F-3 0.13775 -0.00089 0.00000 0.00000 -0.20100
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141 4 H 1S 0.41143 0.34731 0.00000 0.00000 0.05642
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142 2S -1.78796 -1.16367 0.00000 0.00000 0.28781
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143 3S -3.44889 -5.73093 0.00000 0.00000 -0.02879
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144 4S -0.25805 -0.14973 0.00000 0.00000 0.16733
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145 5PX 0.00000 0.00000 0.12492 0.69618 0.00000
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146 5PY -0.05707 -0.00910 0.00000 0.00000 0.31797
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147 5PZ -0.10305 -0.29303 0.00000 0.00000 0.18556
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148 6PX 0.00000 0.00000 -0.14562 -1.20222 0.00000
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149 6PY -0.64021 -0.39563 0.00000 0.00000 -0.51477
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150 6PZ 0.61350 1.16472 0.00000 0.00000 -0.51764
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151 7PX 0.00000 0.00000 -0.11858 -0.53460 0.00000
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152 7PY -1.02354 -2.01370 0.00000 0.00000 0.05670
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153 7PZ 1.17844 0.93242 0.00000 0.00000 -0.35171
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164 10F 0 -0.13794 -0.17646 0.00000 0.00000 -0.02935
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166 10F-1 0.00855 0.20611 0.00000 0.00000 0.24810
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168 10F-2 0.00000 0.00000 0.12251 0.28551 0.00000
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169 10F+3 0.00000 0.00000 0.03847 0.29136 0.00000
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170 10F-3 -0.13775 -0.00089 0.00000 0.00000 0.20100
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172 2S -1.78796 -1.16367 0.00000 0.00000 -0.28781
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173 3S -3.44889 -5.73093 0.00000 0.00000 0.02879
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174 4S -0.25805 -0.14973 0.00000 0.00000 -0.16733
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175 5PX 0.00000 0.00000 -0.12492 -0.69618 0.00000
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176 5PY 0.05707 0.00910 0.00000 0.00000 0.31797
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177 5PZ 0.10305 0.29303 0.00000 0.00000 0.18556
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178 6PX 0.00000 0.00000 0.14562 1.20222 0.00000
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179 6PY 0.64021 0.39563 0.00000 0.00000 -0.51477
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180 6PZ -0.61350 -1.16472 0.00000 0.00000 -0.51764
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181 7PX 0.00000 0.00000 0.11858 0.53460 0.00000
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182 7PY 1.02354 2.01370 0.00000 0.00000 0.05670
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183 7PZ -1.17844 -0.93242 0.00000 0.00000 -0.35171
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185 8D+1 0.00000 0.00000 -0.08028 -0.25578 0.00000
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186 8D-1 -0.47116 -0.09058 0.00000 0.00000 -0.25776
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204 4S -0.25805 0.14973 0.00000 0.00000 -0.16733
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206 5PY -0.05707 0.00910 0.00000 0.00000 -0.31797
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207 5PZ 0.10305 -0.29303 0.00000 0.00000 0.18556
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208 6PX 0.00000 0.00000 0.14562 1.20222 0.00000
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209 6PY -0.64021 0.39563 0.00000 0.00000 0.51477
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210 6PZ -0.61350 1.16472 0.00000 0.00000 -0.51764
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219 9D 0 -0.02211 -0.05024 0.00000 0.00000 -0.23704
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230 10F-3 -0.13775 0.00089 0.00000 0.00000 -0.20100
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206 207 208 209 210
|
|
(B3G)--V (AU)--V (B1U)--V (AG)--V (B2U)--V
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|
Eigenvalues -- 9.36175 9.37672 9.52181 9.53265 9.56966
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14 8PZ 0.00000 0.00000 1.73059 2.41860 0.00000
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22 10D-2 0.00000 -0.08720 0.00000 0.00000 0.00000
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25 11D-1 -1.18016 0.00000 0.00000 0.00000 1.51652
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27 11D-2 0.00000 0.04541 0.00000 0.00000 0.00000
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30 12D-1 -2.66541 0.00000 0.00000 0.00000 0.15309
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35 13F-1 0.32679 0.00000 0.00000 0.00000 -0.02537
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36 13F+2 0.00000 0.00000 0.13712 0.08170 0.00000
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37 13F-2 0.00000 -0.13285 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.01128 0.00000 0.00000 0.00000 0.08557
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40 14F 0 0.00000 0.00000 -2.40481 0.04698 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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42 14F-1 -1.96147 0.00000 0.00000 0.00000 2.06597
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44 14F-2 0.00000 -0.49271 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 -0.56208 0.00000 0.00000 0.00000 0.62858
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51 15G-2 0.00000 1.05169 0.00000 0.00000 0.00000
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52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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53 15G-3 0.10644 0.00000 0.00000 0.00000 0.08508
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54 15G+4 0.00000 0.00000 -0.01540 0.12604 0.00000
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55 15G-4 0.00000 0.34179 0.00000 0.00000 0.00000
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56 2 C 1S 0.00000 0.00000 0.03948 0.05882 0.00000
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57 2S 0.00000 0.00000 0.09531 -0.15383 0.00000
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58 3S 0.00000 0.00000 3.98560 -2.01913 0.00000
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59 4S 0.00000 0.00000 -19.48559 3.43696 0.00000
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60 5S 0.00000 0.00000 -9.05906 0.57287 0.00000
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61 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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62 6PY -0.00806 0.00000 0.00000 0.00000 0.25689
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63 6PZ 0.00000 0.00000 0.51372 0.16763 0.00000
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64 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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65 7PY 0.27486 0.00000 0.00000 0.00000 -0.49563
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66 7PZ 0.00000 0.00000 -1.99113 -0.31687 0.00000
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67 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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68 8PY 1.75139 0.00000 0.00000 0.00000 -0.40052
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69 8PZ 0.00000 0.00000 1.73059 -2.41860 0.00000
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80 11D-1 -1.18016 0.00000 0.00000 0.00000 -1.51652
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81 11D+2 0.00000 0.00000 2.05161 -0.22378 0.00000
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82 11D-2 0.00000 -0.04541 0.00000 0.00000 0.00000
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83 12D 0 0.00000 0.00000 -0.23792 0.50433 0.00000
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84 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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85 12D-1 -2.66541 0.00000 0.00000 0.00000 -0.15309
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86 12D+2 0.00000 0.00000 2.77884 -0.08573 0.00000
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87 12D-2 0.00000 0.02874 0.00000 0.00000 0.00000
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88 13F 0 0.00000 0.00000 -0.24469 -0.09943 0.00000
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89 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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90 13F-1 -0.32679 0.00000 0.00000 0.00000 -0.02537
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91 13F+2 0.00000 0.00000 0.13712 -0.08170 0.00000
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92 13F-2 0.00000 -0.13285 0.00000 0.00000 0.00000
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93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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94 13F-3 -0.01128 0.00000 0.00000 0.00000 0.08557
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95 14F 0 0.00000 0.00000 -2.40481 -0.04698 0.00000
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96 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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97 14F-1 1.96147 0.00000 0.00000 0.00000 2.06597
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98 14F+2 0.00000 0.00000 -2.40345 0.49706 0.00000
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99 14F-2 0.00000 -0.49271 0.00000 0.00000 0.00000
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100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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101 14F-3 0.56208 0.00000 0.00000 0.00000 0.62858
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102 15G 0 0.00000 0.00000 0.12221 0.14904 0.00000
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103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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104 15G-1 -0.32199 0.00000 0.00000 0.00000 0.18645
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105 15G+2 0.00000 0.00000 0.18456 -0.09011 0.00000
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106 15G-2 0.00000 -1.05169 0.00000 0.00000 0.00000
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107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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108 15G-3 0.10644 0.00000 0.00000 0.00000 -0.08508
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109 15G+4 0.00000 0.00000 0.01540 0.12604 0.00000
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110 15G-4 0.00000 -0.34179 0.00000 0.00000 0.00000
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|
111 3 H 1S -0.18224 0.00000 0.61347 0.07435 0.10996
|
|
112 2S 0.65079 0.00000 -3.49438 -0.60940 -0.45669
|
|
113 3S 3.23424 0.00000 -6.80185 -1.23415 -0.25692
|
|
114 4S -0.16881 0.00000 -0.32758 -0.08480 -0.02180
|
|
115 5PX 0.00000 -0.16445 0.00000 0.00000 0.00000
|
|
116 5PY 0.42862 0.00000 -0.03811 -0.18655 -0.56428
|
|
117 5PZ -0.58895 0.00000 -0.21404 0.55227 0.67079
|
|
118 6PX 0.00000 0.26513 0.00000 0.00000 0.00000
|
|
119 6PY -1.19135 0.00000 1.28208 0.48294 1.33542
|
|
120 6PZ 1.15867 0.00000 0.98986 -0.72939 -1.31272
|
|
121 7PX 0.00000 0.08578 0.00000 0.00000 0.00000
|
|
122 7PY -1.41243 0.00000 1.68627 0.71861 0.43110
|
|
123 7PZ 0.15880 0.00000 1.63111 -0.31808 -0.36976
|
|
124 8D 0 0.41303 0.00000 0.17006 -0.30588 -0.11450
|
|
125 8D+1 0.00000 -0.32688 0.00000 0.00000 0.00000
|
|
126 8D-1 -0.02958 0.00000 0.24493 -0.08763 -0.08980
|
|
127 8D+2 0.10894 0.00000 -0.01497 -0.17226 -0.16777
|
|
128 8D-2 0.00000 0.29447 0.00000 0.00000 0.00000
|
|
129 9D 0 -1.05168 0.00000 -0.05955 0.65171 0.95604
|
|
130 9D+1 0.00000 -0.10221 0.00000 0.00000 0.00000
|
|
131 9D-1 -0.19113 0.00000 -0.64800 0.62728 0.24697
|
|
132 9D+2 -0.54238 0.00000 -0.14464 0.39225 0.60108
|
|
133 9D-2 0.00000 -0.15562 0.00000 0.00000 0.00000
|
|
134 10F 0 0.06706 0.00000 -0.14936 0.14930 -0.21253
|
|
135 10F+1 0.00000 0.28359 0.00000 0.00000 0.00000
|
|
136 10F-1 0.17617 0.00000 0.13842 -0.36836 -0.32201
|
|
137 10F+2 0.02057 0.00000 0.05585 0.28391 -0.10227
|
|
138 10F-2 0.00000 0.25112 0.00000 0.00000 0.00000
|
|
139 10F+3 0.00000 0.18178 0.00000 0.00000 0.00000
|
|
140 10F-3 0.02571 0.00000 0.27312 -0.14470 -0.03020
|
|
141 4 H 1S 0.18224 0.00000 0.61347 0.07435 -0.10996
|
|
142 2S -0.65079 0.00000 -3.49438 -0.60940 0.45669
|
|
143 3S -3.23424 0.00000 -6.80185 -1.23415 0.25692
|
|
144 4S 0.16881 0.00000 -0.32758 -0.08480 0.02180
|
|
145 5PX 0.00000 0.16445 0.00000 0.00000 0.00000
|
|
146 5PY 0.42862 0.00000 0.03811 0.18655 -0.56428
|
|
147 5PZ 0.58895 0.00000 -0.21404 0.55227 -0.67079
|
|
148 6PX 0.00000 -0.26513 0.00000 0.00000 0.00000
|
|
149 6PY -1.19135 0.00000 -1.28208 -0.48294 1.33542
|
|
150 6PZ -1.15867 0.00000 0.98986 -0.72939 1.31272
|
|
151 7PX 0.00000 -0.08578 0.00000 0.00000 0.00000
|
|
152 7PY -1.41243 0.00000 -1.68627 -0.71861 0.43110
|
|
153 7PZ -0.15880 0.00000 1.63111 -0.31808 0.36976
|
|
154 8D 0 -0.41303 0.00000 0.17006 -0.30588 0.11450
|
|
155 8D+1 0.00000 0.32688 0.00000 0.00000 0.00000
|
|
156 8D-1 -0.02958 0.00000 -0.24493 0.08763 -0.08980
|
|
157 8D+2 -0.10894 0.00000 -0.01497 -0.17226 0.16777
|
|
158 8D-2 0.00000 0.29447 0.00000 0.00000 0.00000
|
|
159 9D 0 1.05168 0.00000 -0.05955 0.65171 -0.95604
|
|
160 9D+1 0.00000 0.10221 0.00000 0.00000 0.00000
|
|
161 9D-1 -0.19113 0.00000 0.64800 -0.62728 0.24697
|
|
162 9D+2 0.54238 0.00000 -0.14464 0.39225 -0.60108
|
|
163 9D-2 0.00000 -0.15562 0.00000 0.00000 0.00000
|
|
164 10F 0 -0.06706 0.00000 -0.14936 0.14930 0.21253
|
|
165 10F+1 0.00000 -0.28359 0.00000 0.00000 0.00000
|
|
166 10F-1 0.17617 0.00000 -0.13842 0.36836 -0.32201
|
|
167 10F+2 -0.02057 0.00000 0.05585 0.28391 0.10227
|
|
168 10F-2 0.00000 0.25112 0.00000 0.00000 0.00000
|
|
169 10F+3 0.00000 -0.18178 0.00000 0.00000 0.00000
|
|
170 10F-3 0.02571 0.00000 -0.27312 0.14470 -0.03020
|
|
171 5 H 1S 0.18224 0.00000 -0.61347 0.07435 0.10996
|
|
172 2S -0.65079 0.00000 3.49438 -0.60940 -0.45669
|
|
173 3S -3.23424 0.00000 6.80185 -1.23415 -0.25692
|
|
174 4S 0.16881 0.00000 0.32758 -0.08480 -0.02180
|
|
175 5PX 0.00000 0.16445 0.00000 0.00000 0.00000
|
|
176 5PY -0.42862 0.00000 0.03811 -0.18655 -0.56428
|
|
177 5PZ -0.58895 0.00000 -0.21404 -0.55227 -0.67079
|
|
178 6PX 0.00000 -0.26513 0.00000 0.00000 0.00000
|
|
179 6PY 1.19135 0.00000 -1.28208 0.48294 1.33542
|
|
180 6PZ 1.15867 0.00000 0.98986 0.72939 1.31272
|
|
181 7PX 0.00000 -0.08578 0.00000 0.00000 0.00000
|
|
182 7PY 1.41243 0.00000 -1.68627 0.71861 0.43110
|
|
183 7PZ 0.15880 0.00000 1.63111 0.31808 0.36976
|
|
184 8D 0 -0.41303 0.00000 -0.17006 -0.30588 -0.11450
|
|
185 8D+1 0.00000 -0.32688 0.00000 0.00000 0.00000
|
|
186 8D-1 -0.02958 0.00000 0.24493 0.08763 0.08980
|
|
187 8D+2 -0.10894 0.00000 0.01497 -0.17226 -0.16777
|
|
188 8D-2 0.00000 -0.29447 0.00000 0.00000 0.00000
|
|
189 9D 0 1.05168 0.00000 0.05955 0.65171 0.95604
|
|
190 9D+1 0.00000 -0.10221 0.00000 0.00000 0.00000
|
|
191 9D-1 -0.19113 0.00000 -0.64800 -0.62728 -0.24697
|
|
192 9D+2 0.54238 0.00000 0.14464 0.39225 0.60108
|
|
193 9D-2 0.00000 0.15562 0.00000 0.00000 0.00000
|
|
194 10F 0 0.06706 0.00000 -0.14936 -0.14930 0.21253
|
|
195 10F+1 0.00000 -0.28359 0.00000 0.00000 0.00000
|
|
196 10F-1 -0.17617 0.00000 -0.13842 -0.36836 -0.32201
|
|
197 10F+2 0.02057 0.00000 0.05585 -0.28391 0.10227
|
|
198 10F-2 0.00000 0.25112 0.00000 0.00000 0.00000
|
|
199 10F+3 0.00000 -0.18178 0.00000 0.00000 0.00000
|
|
200 10F-3 -0.02571 0.00000 -0.27312 -0.14470 -0.03020
|
|
201 6 H 1S -0.18224 0.00000 -0.61347 0.07435 -0.10996
|
|
202 2S 0.65079 0.00000 3.49438 -0.60940 0.45669
|
|
203 3S 3.23424 0.00000 6.80185 -1.23415 0.25692
|
|
204 4S -0.16881 0.00000 0.32758 -0.08480 0.02180
|
|
205 5PX 0.00000 -0.16445 0.00000 0.00000 0.00000
|
|
206 5PY -0.42862 0.00000 -0.03811 0.18655 -0.56428
|
|
207 5PZ 0.58895 0.00000 -0.21404 -0.55227 0.67079
|
|
208 6PX 0.00000 0.26513 0.00000 0.00000 0.00000
|
|
209 6PY 1.19135 0.00000 1.28208 -0.48294 1.33542
|
|
210 6PZ -1.15867 0.00000 0.98986 0.72939 -1.31272
|
|
211 7PX 0.00000 0.08578 0.00000 0.00000 0.00000
|
|
212 7PY 1.41243 0.00000 1.68627 -0.71861 0.43110
|
|
213 7PZ -0.15880 0.00000 1.63111 0.31808 -0.36976
|
|
214 8D 0 0.41303 0.00000 -0.17006 -0.30588 0.11450
|
|
215 8D+1 0.00000 0.32688 0.00000 0.00000 0.00000
|
|
216 8D-1 -0.02958 0.00000 -0.24493 -0.08763 0.08980
|
|
217 8D+2 0.10894 0.00000 0.01497 -0.17226 0.16777
|
|
218 8D-2 0.00000 -0.29447 0.00000 0.00000 0.00000
|
|
219 9D 0 -1.05168 0.00000 0.05955 0.65171 -0.95604
|
|
220 9D+1 0.00000 0.10221 0.00000 0.00000 0.00000
|
|
221 9D-1 -0.19113 0.00000 0.64800 0.62728 -0.24697
|
|
222 9D+2 -0.54238 0.00000 0.14464 0.39225 -0.60108
|
|
223 9D-2 0.00000 0.15562 0.00000 0.00000 0.00000
|
|
224 10F 0 -0.06706 0.00000 -0.14936 -0.14930 -0.21253
|
|
225 10F+1 0.00000 0.28359 0.00000 0.00000 0.00000
|
|
226 10F-1 -0.17617 0.00000 0.13842 0.36836 -0.32201
|
|
227 10F+2 -0.02057 0.00000 0.05585 -0.28391 -0.10227
|
|
228 10F-2 0.00000 0.25112 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 0.18178 0.00000 0.00000 0.00000
|
|
230 10F-3 -0.02571 0.00000 0.27312 0.14470 -0.03020
|
|
211 212 213 214 215
|
|
(B1U)--V (B3U)--V (B1G)--V (B2U)--V (AG)--V
|
|
Eigenvalues -- 9.84699 10.10200 10.17026 10.20178 10.23920
|
|
1 1 C 1S 0.02524 0.00000 0.00000 0.00000 0.00086
|
|
2 2S -0.13009 0.00000 0.00000 0.00000 -0.15607
|
|
3 3S -2.11152 0.00000 0.00000 0.00000 -2.20581
|
|
4 4S 3.83810 0.00000 0.00000 0.00000 2.80094
|
|
5 5S 0.02374 0.00000 0.00000 0.00000 -0.21417
|
|
6 6PX 0.00000 0.47603 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 -0.19545 0.00000
|
|
8 6PZ -0.17203 0.00000 0.00000 0.00000 0.17972
|
|
9 7PX 0.00000 -1.07411 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 -1.40830 0.00000
|
|
11 7PZ -0.97911 0.00000 0.00000 0.00000 -1.35626
|
|
12 8PX 0.00000 -0.78955 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.86785 0.00000
|
|
14 8PZ 11.86866 0.00000 0.00000 0.00000 0.39391
|
|
15 9PX 0.00000 0.04175 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 -0.21719 0.00000
|
|
17 9PZ 0.99175 0.00000 0.00000 0.00000 0.06760
|
|
18 10D 0 0.01040 0.00000 0.00000 0.00000 0.32074
|
|
19 10D+1 0.00000 0.04383 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.66125 0.00000
|
|
21 10D+2 0.37205 0.00000 0.00000 0.00000 0.60928
|
|
22 10D-2 0.00000 0.00000 -0.19109 0.00000 0.00000
|
|
23 11D 0 1.01689 0.00000 0.00000 0.00000 -1.79886
|
|
24 11D+1 0.00000 -0.91903 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 1.46874 0.00000
|
|
26 11D+2 -0.07991 0.00000 0.00000 0.00000 -1.95516
|
|
27 11D-2 0.00000 0.00000 1.88966 0.00000 0.00000
|
|
28 12D 0 -0.93621 0.00000 0.00000 0.00000 -0.73640
|
|
29 12D+1 0.00000 -0.10441 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.68685 0.00000
|
|
31 12D+2 -1.53505 0.00000 0.00000 0.00000 -0.61157
|
|
32 12D-2 0.00000 0.00000 0.23389 0.00000 0.00000
|
|
33 13F 0 0.35995 0.00000 0.00000 0.00000 -0.20137
|
|
34 13F+1 0.00000 -0.07753 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.10552 0.00000
|
|
36 13F+2 0.22300 0.00000 0.00000 0.00000 0.01425
|
|
37 13F-2 0.00000 0.00000 0.78428 0.00000 0.00000
|
|
38 13F+3 0.00000 0.74183 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 -0.14838 0.00000
|
|
40 14F 0 -1.43397 0.00000 0.00000 0.00000 -0.69094
|
|
41 14F+1 0.00000 -0.07013 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 1.20564 0.00000
|
|
43 14F+2 -3.15043 0.00000 0.00000 0.00000 -0.68978
|
|
44 14F-2 0.00000 0.00000 0.72540 0.00000 0.00000
|
|
45 14F+3 0.00000 0.50788 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 -0.08242 0.00000
|
|
47 15G 0 -0.31006 0.00000 0.00000 0.00000 0.01974
|
|
48 15G+1 0.00000 0.10427 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 -0.11830 0.00000
|
|
50 15G+2 -0.13595 0.00000 0.00000 0.00000 0.32528
|
|
51 15G-2 0.00000 0.00000 0.30063 0.00000 0.00000
|
|
52 15G+3 0.00000 0.58563 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 -0.36396 0.00000
|
|
54 15G+4 0.00317 0.00000 0.00000 0.00000 0.43054
|
|
55 15G-4 0.00000 0.00000 -0.49526 0.00000 0.00000
|
|
56 2 C 1S -0.02524 0.00000 0.00000 0.00000 0.00086
|
|
57 2S 0.13009 0.00000 0.00000 0.00000 -0.15607
|
|
58 3S 2.11152 0.00000 0.00000 0.00000 -2.20581
|
|
59 4S -3.83810 0.00000 0.00000 0.00000 2.80094
|
|
60 5S -0.02374 0.00000 0.00000 0.00000 -0.21417
|
|
61 6PX 0.00000 0.47603 0.00000 0.00000 0.00000
|
|
62 6PY 0.00000 0.00000 0.00000 -0.19545 0.00000
|
|
63 6PZ -0.17203 0.00000 0.00000 0.00000 -0.17972
|
|
64 7PX 0.00000 -1.07411 0.00000 0.00000 0.00000
|
|
65 7PY 0.00000 0.00000 0.00000 -1.40830 0.00000
|
|
66 7PZ -0.97911 0.00000 0.00000 0.00000 1.35626
|
|
67 8PX 0.00000 -0.78955 0.00000 0.00000 0.00000
|
|
68 8PY 0.00000 0.00000 0.00000 0.86785 0.00000
|
|
69 8PZ 11.86866 0.00000 0.00000 0.00000 -0.39391
|
|
70 9PX 0.00000 0.04175 0.00000 0.00000 0.00000
|
|
71 9PY 0.00000 0.00000 0.00000 -0.21719 0.00000
|
|
72 9PZ 0.99175 0.00000 0.00000 0.00000 -0.06760
|
|
73 10D 0 -0.01040 0.00000 0.00000 0.00000 0.32074
|
|
74 10D+1 0.00000 -0.04383 0.00000 0.00000 0.00000
|
|
75 10D-1 0.00000 0.00000 0.00000 0.66125 0.00000
|
|
76 10D+2 -0.37205 0.00000 0.00000 0.00000 0.60928
|
|
77 10D-2 0.00000 0.00000 -0.19109 0.00000 0.00000
|
|
78 11D 0 -1.01689 0.00000 0.00000 0.00000 -1.79886
|
|
79 11D+1 0.00000 0.91903 0.00000 0.00000 0.00000
|
|
80 11D-1 0.00000 0.00000 0.00000 -1.46874 0.00000
|
|
81 11D+2 0.07991 0.00000 0.00000 0.00000 -1.95516
|
|
82 11D-2 0.00000 0.00000 1.88966 0.00000 0.00000
|
|
83 12D 0 0.93621 0.00000 0.00000 0.00000 -0.73640
|
|
84 12D+1 0.00000 0.10441 0.00000 0.00000 0.00000
|
|
85 12D-1 0.00000 0.00000 0.00000 -0.68685 0.00000
|
|
86 12D+2 1.53505 0.00000 0.00000 0.00000 -0.61157
|
|
87 12D-2 0.00000 0.00000 0.23389 0.00000 0.00000
|
|
88 13F 0 0.35995 0.00000 0.00000 0.00000 0.20137
|
|
89 13F+1 0.00000 -0.07753 0.00000 0.00000 0.00000
|
|
90 13F-1 0.00000 0.00000 0.00000 0.10552 0.00000
|
|
91 13F+2 0.22300 0.00000 0.00000 0.00000 -0.01425
|
|
92 13F-2 0.00000 0.00000 -0.78428 0.00000 0.00000
|
|
93 13F+3 0.00000 0.74183 0.00000 0.00000 0.00000
|
|
94 13F-3 0.00000 0.00000 0.00000 -0.14838 0.00000
|
|
95 14F 0 -1.43397 0.00000 0.00000 0.00000 0.69094
|
|
96 14F+1 0.00000 -0.07013 0.00000 0.00000 0.00000
|
|
97 14F-1 0.00000 0.00000 0.00000 1.20564 0.00000
|
|
98 14F+2 -3.15043 0.00000 0.00000 0.00000 0.68978
|
|
99 14F-2 0.00000 0.00000 -0.72540 0.00000 0.00000
|
|
100 14F+3 0.00000 0.50788 0.00000 0.00000 0.00000
|
|
101 14F-3 0.00000 0.00000 0.00000 -0.08242 0.00000
|
|
102 15G 0 0.31006 0.00000 0.00000 0.00000 0.01974
|
|
103 15G+1 0.00000 -0.10427 0.00000 0.00000 0.00000
|
|
104 15G-1 0.00000 0.00000 0.00000 0.11830 0.00000
|
|
105 15G+2 0.13595 0.00000 0.00000 0.00000 0.32528
|
|
106 15G-2 0.00000 0.00000 0.30063 0.00000 0.00000
|
|
107 15G+3 0.00000 -0.58563 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00000 0.00000 0.36396 0.00000
|
|
109 15G+4 -0.00317 0.00000 0.00000 0.00000 0.43054
|
|
110 15G-4 0.00000 0.00000 -0.49526 0.00000 0.00000
|
|
111 3 H 1S 0.33327 0.00000 0.00000 -0.10543 0.05780
|
|
112 2S -3.07099 0.00000 0.00000 -1.16139 -1.47589
|
|
113 3S -4.43779 0.00000 0.00000 0.72174 -0.02232
|
|
114 4S -0.26231 0.00000 0.00000 0.12520 0.02192
|
|
115 5PX 0.00000 -0.37757 0.48698 0.00000 0.00000
|
|
116 5PY -0.17337 0.00000 0.00000 0.52540 0.69384
|
|
117 5PZ 0.79064 0.00000 0.00000 0.69781 -0.11566
|
|
118 6PX 0.00000 1.09872 -1.37364 0.00000 0.00000
|
|
119 6PY 1.22520 0.00000 0.00000 -0.01762 -0.73097
|
|
120 6PZ -0.96168 0.00000 0.00000 -0.99450 1.00210
|
|
121 7PX 0.00000 0.23324 -0.30253 0.00000 0.00000
|
|
122 7PY 1.52911 0.00000 0.00000 -0.35823 -0.45525
|
|
123 7PZ 0.22974 0.00000 0.00000 -0.63903 0.30978
|
|
124 8D 0 -0.13791 0.00000 0.00000 0.03183 -0.28860
|
|
125 8D+1 0.00000 -0.23614 0.23602 0.00000 0.00000
|
|
126 8D-1 -0.00844 0.00000 0.00000 -0.23652 -0.23155
|
|
127 8D+2 -0.11141 0.00000 0.00000 0.25992 0.05129
|
|
128 8D-2 0.00000 -0.38501 0.37673 0.00000 0.00000
|
|
129 9D 0 1.03968 0.00000 0.00000 0.31785 -0.59732
|
|
130 9D+1 0.00000 -0.34846 0.38694 0.00000 0.00000
|
|
131 9D-1 0.56000 0.00000 0.00000 0.84381 -0.02442
|
|
132 9D+2 0.20969 0.00000 0.00000 -0.35320 -0.79920
|
|
133 9D-2 0.00000 -0.51199 0.69733 0.00000 0.00000
|
|
134 10F 0 -0.12668 0.00000 0.00000 0.15796 0.22239
|
|
135 10F+1 0.00000 0.07579 -0.02409 0.00000 0.00000
|
|
136 10F-1 -0.43136 0.00000 0.00000 -0.21601 0.39541
|
|
137 10F+2 0.25851 0.00000 0.00000 0.25491 0.13411
|
|
138 10F-2 0.00000 0.41025 -0.41126 0.00000 0.00000
|
|
139 10F+3 0.00000 -0.37176 0.43800 0.00000 0.00000
|
|
140 10F-3 0.02890 0.00000 0.00000 0.14726 0.36298
|
|
141 4 H 1S 0.33327 0.00000 0.00000 0.10543 0.05780
|
|
142 2S -3.07099 0.00000 0.00000 1.16139 -1.47589
|
|
143 3S -4.43779 0.00000 0.00000 -0.72174 -0.02232
|
|
144 4S -0.26231 0.00000 0.00000 -0.12520 0.02192
|
|
145 5PX 0.00000 -0.37757 -0.48698 0.00000 0.00000
|
|
146 5PY 0.17337 0.00000 0.00000 0.52540 -0.69384
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|
147 5PZ 0.79064 0.00000 0.00000 -0.69781 -0.11566
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|
148 6PX 0.00000 1.09872 1.37364 0.00000 0.00000
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|
149 6PY -1.22520 0.00000 0.00000 -0.01762 0.73097
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|
150 6PZ -0.96168 0.00000 0.00000 0.99450 1.00210
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|
151 7PX 0.00000 0.23324 0.30253 0.00000 0.00000
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|
152 7PY -1.52911 0.00000 0.00000 -0.35823 0.45525
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|
153 7PZ 0.22974 0.00000 0.00000 0.63903 0.30978
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154 8D 0 -0.13791 0.00000 0.00000 -0.03183 -0.28860
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155 8D+1 0.00000 -0.23614 -0.23602 0.00000 0.00000
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156 8D-1 0.00844 0.00000 0.00000 -0.23652 0.23155
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157 8D+2 -0.11141 0.00000 0.00000 -0.25992 0.05129
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158 8D-2 0.00000 0.38501 0.37673 0.00000 0.00000
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159 9D 0 1.03968 0.00000 0.00000 -0.31785 -0.59732
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160 9D+1 0.00000 -0.34846 -0.38694 0.00000 0.00000
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|
161 9D-1 -0.56000 0.00000 0.00000 0.84381 0.02442
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|
162 9D+2 0.20969 0.00000 0.00000 0.35320 -0.79920
|
|
163 9D-2 0.00000 0.51199 0.69733 0.00000 0.00000
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|
164 10F 0 -0.12668 0.00000 0.00000 -0.15796 0.22239
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|
165 10F+1 0.00000 0.07579 0.02409 0.00000 0.00000
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|
166 10F-1 0.43136 0.00000 0.00000 -0.21601 -0.39541
|
|
167 10F+2 0.25851 0.00000 0.00000 -0.25491 0.13411
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|
168 10F-2 0.00000 -0.41025 -0.41126 0.00000 0.00000
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169 10F+3 0.00000 -0.37176 -0.43800 0.00000 0.00000
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170 10F-3 -0.02890 0.00000 0.00000 0.14726 -0.36298
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|
171 5 H 1S -0.33327 0.00000 0.00000 -0.10543 0.05780
|
|
172 2S 3.07099 0.00000 0.00000 -1.16139 -1.47589
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|
173 3S 4.43779 0.00000 0.00000 0.72174 -0.02232
|
|
174 4S 0.26231 0.00000 0.00000 0.12520 0.02192
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|
175 5PX 0.00000 -0.37757 0.48698 0.00000 0.00000
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|
176 5PY 0.17337 0.00000 0.00000 0.52540 0.69384
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|
177 5PZ 0.79064 0.00000 0.00000 -0.69781 0.11566
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|
178 6PX 0.00000 1.09872 -1.37364 0.00000 0.00000
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|
179 6PY -1.22520 0.00000 0.00000 -0.01762 -0.73097
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|
180 6PZ -0.96168 0.00000 0.00000 0.99450 -1.00210
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|
181 7PX 0.00000 0.23324 -0.30253 0.00000 0.00000
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|
182 7PY -1.52911 0.00000 0.00000 -0.35823 -0.45525
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|
183 7PZ 0.22974 0.00000 0.00000 0.63903 -0.30978
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184 8D 0 0.13791 0.00000 0.00000 0.03183 -0.28860
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185 8D+1 0.00000 0.23614 -0.23602 0.00000 0.00000
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186 8D-1 -0.00844 0.00000 0.00000 0.23652 0.23155
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187 8D+2 0.11141 0.00000 0.00000 0.25992 0.05129
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188 8D-2 0.00000 -0.38501 0.37673 0.00000 0.00000
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189 9D 0 -1.03968 0.00000 0.00000 0.31785 -0.59732
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190 9D+1 0.00000 0.34846 -0.38694 0.00000 0.00000
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|
191 9D-1 0.56000 0.00000 0.00000 -0.84381 0.02442
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|
192 9D+2 -0.20969 0.00000 0.00000 -0.35320 -0.79920
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193 9D-2 0.00000 -0.51199 0.69733 0.00000 0.00000
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194 10F 0 -0.12668 0.00000 0.00000 -0.15796 -0.22239
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195 10F+1 0.00000 0.07579 -0.02409 0.00000 0.00000
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196 10F-1 0.43136 0.00000 0.00000 -0.21601 0.39541
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197 10F+2 0.25851 0.00000 0.00000 -0.25491 -0.13411
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198 10F-2 0.00000 -0.41025 0.41126 0.00000 0.00000
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199 10F+3 0.00000 -0.37176 0.43800 0.00000 0.00000
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200 10F-3 -0.02890 0.00000 0.00000 0.14726 0.36298
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|
201 6 H 1S -0.33327 0.00000 0.00000 0.10543 0.05780
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202 2S 3.07099 0.00000 0.00000 1.16139 -1.47589
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203 3S 4.43779 0.00000 0.00000 -0.72174 -0.02232
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204 4S 0.26231 0.00000 0.00000 -0.12520 0.02192
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205 5PX 0.00000 -0.37757 -0.48698 0.00000 0.00000
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206 5PY -0.17337 0.00000 0.00000 0.52540 -0.69384
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|
207 5PZ 0.79064 0.00000 0.00000 0.69781 0.11566
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|
208 6PX 0.00000 1.09872 1.37364 0.00000 0.00000
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209 6PY 1.22520 0.00000 0.00000 -0.01762 0.73097
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210 6PZ -0.96168 0.00000 0.00000 -0.99450 -1.00210
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211 7PX 0.00000 0.23324 0.30253 0.00000 0.00000
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212 7PY 1.52911 0.00000 0.00000 -0.35823 0.45525
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213 7PZ 0.22974 0.00000 0.00000 -0.63903 -0.30978
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214 8D 0 0.13791 0.00000 0.00000 -0.03183 -0.28860
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215 8D+1 0.00000 0.23614 0.23602 0.00000 0.00000
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216 8D-1 0.00844 0.00000 0.00000 0.23652 -0.23155
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217 8D+2 0.11141 0.00000 0.00000 -0.25992 0.05129
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218 8D-2 0.00000 0.38501 0.37673 0.00000 0.00000
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219 9D 0 -1.03968 0.00000 0.00000 -0.31785 -0.59732
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220 9D+1 0.00000 0.34846 0.38694 0.00000 0.00000
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221 9D-1 -0.56000 0.00000 0.00000 -0.84381 -0.02442
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222 9D+2 -0.20969 0.00000 0.00000 0.35320 -0.79920
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223 9D-2 0.00000 0.51199 0.69733 0.00000 0.00000
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224 10F 0 -0.12668 0.00000 0.00000 0.15796 -0.22239
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225 10F+1 0.00000 0.07579 0.02409 0.00000 0.00000
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226 10F-1 -0.43136 0.00000 0.00000 -0.21601 -0.39541
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227 10F+2 0.25851 0.00000 0.00000 0.25491 -0.13411
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228 10F-2 0.00000 0.41025 0.41126 0.00000 0.00000
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229 10F+3 0.00000 -0.37176 -0.43800 0.00000 0.00000
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|
230 10F-3 0.02890 0.00000 0.00000 0.14726 -0.36298
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|
216 217 218 219 220
|
|
(B3G)--V (AU)--V (B1U)--V (AG)--V (B2G)--V
|
|
Eigenvalues -- 10.37239 10.39166 10.48527 10.56668 10.57633
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|
1 1 C 1S 0.00000 0.00000 0.00226 -0.02072 0.00000
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2 2S 0.00000 0.00000 0.23552 0.06931 0.00000
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3 3S 0.00000 0.00000 2.80624 -0.04109 0.00000
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4 4S 0.00000 0.00000 -2.55708 3.87827 0.00000
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5 5S 0.00000 0.00000 -0.51554 1.36323 0.00000
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6 6PX 0.00000 0.00000 0.00000 0.00000 -0.43314
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7 6PY -0.03807 0.00000 0.00000 0.00000 0.00000
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8 6PZ 0.00000 0.00000 -0.25486 0.24988 0.00000
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|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.98110
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|
10 7PY -0.72763 0.00000 0.00000 0.00000 0.00000
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11 7PZ 0.00000 0.00000 1.91796 0.49335 0.00000
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12 8PX 0.00000 0.00000 0.00000 0.00000 0.80115
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13 8PY 1.14474 0.00000 0.00000 0.00000 0.00000
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14 8PZ 0.00000 0.00000 0.23729 0.49407 0.00000
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15 9PX 0.00000 0.00000 0.00000 0.00000 -0.05764
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16 9PY -0.50200 0.00000 0.00000 0.00000 0.00000
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17 9PZ 0.00000 0.00000 0.25180 0.14503 0.00000
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18 10D 0 0.00000 0.00000 -0.07134 -0.08720 0.00000
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19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.26519
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20 10D-1 -0.91403 0.00000 0.00000 0.00000 0.00000
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21 10D+2 0.00000 0.00000 -0.59321 -0.09484 0.00000
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22 10D-2 0.00000 -0.23329 0.00000 0.00000 0.00000
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23 11D 0 0.00000 0.00000 -0.01200 -0.84325 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.00000 1.55904
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25 11D-1 2.74662 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 1.00641 -1.03633 0.00000
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27 11D-2 0.00000 2.09952 0.00000 0.00000 0.00000
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28 12D 0 0.00000 0.00000 0.32238 0.40648 0.00000
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29 12D+1 0.00000 0.00000 0.00000 0.00000 0.14630
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30 12D-1 2.48729 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.94661 -0.37103 0.00000
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32 12D-2 0.00000 0.11166 0.00000 0.00000 0.00000
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33 13F 0 0.00000 0.00000 0.33602 0.02121 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.00000 0.08459
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35 13F-1 -0.76598 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.14565 0.22988 0.00000
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37 13F-2 0.00000 0.69911 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.67454
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39 13F-3 -0.17941 0.00000 0.00000 0.00000 0.00000
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40 14F 0 0.00000 0.00000 0.95588 -0.36818 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.13431
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|
42 14F-1 -2.39812 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.90031 -0.00877 0.00000
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44 14F-2 0.00000 0.94282 0.00000 0.00000 0.00000
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|
45 14F+3 0.00000 0.00000 0.00000 0.00000 -0.74323
|
|
46 14F-3 -1.09646 0.00000 0.00000 0.00000 0.00000
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|
47 15G 0 0.00000 0.00000 0.00099 0.47250 0.00000
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|
48 15G+1 0.00000 0.00000 0.00000 0.00000 -0.09654
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49 15G-1 0.35822 0.00000 0.00000 0.00000 0.00000
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50 15G+2 0.00000 0.00000 0.03132 0.54511 0.00000
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|
51 15G-2 0.00000 0.47812 0.00000 0.00000 0.00000
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52 15G+3 0.00000 0.00000 0.00000 0.00000 -0.90069
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|
53 15G-3 -0.18927 0.00000 0.00000 0.00000 0.00000
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|
54 15G+4 0.00000 0.00000 -0.34368 0.16142 0.00000
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55 15G-4 0.00000 -0.60346 0.00000 0.00000 0.00000
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56 2 C 1S 0.00000 0.00000 -0.00226 -0.02072 0.00000
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57 2S 0.00000 0.00000 -0.23552 0.06931 0.00000
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58 3S 0.00000 0.00000 -2.80624 -0.04109 0.00000
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|
59 4S 0.00000 0.00000 2.55708 3.87827 0.00000
|
|
60 5S 0.00000 0.00000 0.51554 1.36323 0.00000
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61 6PX 0.00000 0.00000 0.00000 0.00000 0.43314
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62 6PY 0.03807 0.00000 0.00000 0.00000 0.00000
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63 6PZ 0.00000 0.00000 -0.25486 -0.24988 0.00000
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64 7PX 0.00000 0.00000 0.00000 0.00000 -0.98110
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65 7PY 0.72763 0.00000 0.00000 0.00000 0.00000
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66 7PZ 0.00000 0.00000 1.91796 -0.49335 0.00000
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67 8PX 0.00000 0.00000 0.00000 0.00000 -0.80115
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68 8PY -1.14474 0.00000 0.00000 0.00000 0.00000
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69 8PZ 0.00000 0.00000 0.23729 -0.49407 0.00000
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70 9PX 0.00000 0.00000 0.00000 0.00000 0.05764
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71 9PY 0.50200 0.00000 0.00000 0.00000 0.00000
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72 9PZ 0.00000 0.00000 0.25180 -0.14503 0.00000
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73 10D 0 0.00000 0.00000 0.07134 -0.08720 0.00000
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74 10D+1 0.00000 0.00000 0.00000 0.00000 -0.26519
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75 10D-1 -0.91403 0.00000 0.00000 0.00000 0.00000
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76 10D+2 0.00000 0.00000 0.59321 -0.09484 0.00000
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77 10D-2 0.00000 0.23329 0.00000 0.00000 0.00000
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|
78 11D 0 0.00000 0.00000 0.01200 -0.84325 0.00000
|
|
79 11D+1 0.00000 0.00000 0.00000 0.00000 1.55904
|
|
80 11D-1 2.74662 0.00000 0.00000 0.00000 0.00000
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|
81 11D+2 0.00000 0.00000 -1.00641 -1.03633 0.00000
|
|
82 11D-2 0.00000 -2.09952 0.00000 0.00000 0.00000
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|
83 12D 0 0.00000 0.00000 -0.32238 0.40648 0.00000
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|
84 12D+1 0.00000 0.00000 0.00000 0.00000 0.14630
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|
85 12D-1 2.48729 0.00000 0.00000 0.00000 0.00000
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|
86 12D+2 0.00000 0.00000 -0.94661 -0.37103 0.00000
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|
87 12D-2 0.00000 -0.11166 0.00000 0.00000 0.00000
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|
88 13F 0 0.00000 0.00000 0.33602 -0.02121 0.00000
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|
89 13F+1 0.00000 0.00000 0.00000 0.00000 -0.08459
|
|
90 13F-1 0.76598 0.00000 0.00000 0.00000 0.00000
|
|
91 13F+2 0.00000 0.00000 0.14565 -0.22988 0.00000
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|
92 13F-2 0.00000 0.69911 0.00000 0.00000 0.00000
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.67454
|
|
94 13F-3 0.17941 0.00000 0.00000 0.00000 0.00000
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|
95 14F 0 0.00000 0.00000 0.95588 0.36818 0.00000
|
|
96 14F+1 0.00000 0.00000 0.00000 0.00000 0.13431
|
|
97 14F-1 2.39812 0.00000 0.00000 0.00000 0.00000
|
|
98 14F+2 0.00000 0.00000 0.90031 0.00877 0.00000
|
|
99 14F-2 0.00000 0.94282 0.00000 0.00000 0.00000
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|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.74323
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|
101 14F-3 1.09646 0.00000 0.00000 0.00000 0.00000
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102 15G 0 0.00000 0.00000 -0.00099 0.47250 0.00000
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103 15G+1 0.00000 0.00000 0.00000 0.00000 -0.09654
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|
104 15G-1 0.35822 0.00000 0.00000 0.00000 0.00000
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105 15G+2 0.00000 0.00000 -0.03132 0.54511 0.00000
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|
106 15G-2 0.00000 -0.47812 0.00000 0.00000 0.00000
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107 15G+3 0.00000 0.00000 0.00000 0.00000 -0.90069
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|
108 15G-3 -0.18927 0.00000 0.00000 0.00000 0.00000
|
|
109 15G+4 0.00000 0.00000 0.34368 0.16142 0.00000
|
|
110 15G-4 0.00000 0.60346 0.00000 0.00000 0.00000
|
|
111 3 H 1S 0.17993 0.00000 0.10442 0.42217 0.00000
|
|
112 2S -1.23219 0.00000 1.42828 -0.46874 0.00000
|
|
113 3S -2.05752 0.00000 -0.53626 -2.53315 0.00000
|
|
114 4S 0.20784 0.00000 -0.07180 -0.16593 0.00000
|
|
115 5PX 0.00000 0.52265 0.00000 0.00000 0.35626
|
|
116 5PY 0.52320 0.00000 -0.79875 -0.50500 0.00000
|
|
117 5PZ -0.39162 0.00000 -0.25565 -0.54649 0.00000
|
|
118 6PX 0.00000 -1.55977 0.00000 0.00000 -1.31382
|
|
119 6PY -0.54434 0.00000 0.76616 0.59559 0.00000
|
|
120 6PZ 1.42421 0.00000 -0.10950 1.30457 0.00000
|
|
121 7PX 0.00000 -0.28238 0.00000 0.00000 -0.26628
|
|
122 7PY 0.32044 0.00000 0.72125 0.91823 0.00000
|
|
123 7PZ 0.35048 0.00000 0.06094 0.59021 0.00000
|
|
124 8D 0 -0.11122 0.00000 0.07143 -0.33764 0.00000
|
|
125 8D+1 0.00000 0.23405 0.00000 0.00000 0.27133
|
|
126 8D-1 -0.03657 0.00000 0.24265 0.02607 0.00000
|
|
127 8D+2 0.05819 0.00000 -0.17503 -0.24828 0.00000
|
|
128 8D-2 0.00000 0.40683 0.00000 0.00000 0.47768
|
|
129 9D 0 -0.59576 0.00000 0.26851 -0.27400 0.00000
|
|
130 9D+1 0.00000 0.42005 0.00000 0.00000 0.40320
|
|
131 9D-1 -0.12635 0.00000 -0.50281 -0.70393 0.00000
|
|
132 9D+2 -0.43359 0.00000 0.80315 0.27782 0.00000
|
|
133 9D-2 0.00000 0.79564 0.00000 0.00000 0.57273
|
|
134 10F 0 0.23702 0.00000 -0.16943 0.08582 0.00000
|
|
135 10F+1 0.00000 -0.03780 0.00000 0.00000 -0.00638
|
|
136 10F-1 0.23094 0.00000 -0.10097 0.33518 0.00000
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|
137 10F+2 0.20931 0.00000 -0.24884 -0.14726 0.00000
|
|
138 10F-2 0.00000 -0.41090 0.00000 0.00000 -0.41669
|
|
139 10F+3 0.00000 0.47676 0.00000 0.00000 0.38194
|
|
140 10F-3 0.14887 0.00000 -0.28675 -0.01822 0.00000
|
|
141 4 H 1S -0.17993 0.00000 0.10442 0.42217 0.00000
|
|
142 2S 1.23219 0.00000 1.42828 -0.46874 0.00000
|
|
143 3S 2.05752 0.00000 -0.53626 -2.53315 0.00000
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|
144 4S -0.20784 0.00000 -0.07180 -0.16593 0.00000
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|
145 5PX 0.00000 -0.52265 0.00000 0.00000 0.35626
|
|
146 5PY 0.52320 0.00000 0.79875 0.50500 0.00000
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|
147 5PZ 0.39162 0.00000 -0.25565 -0.54649 0.00000
|
|
148 6PX 0.00000 1.55977 0.00000 0.00000 -1.31382
|
|
149 6PY -0.54434 0.00000 -0.76616 -0.59559 0.00000
|
|
150 6PZ -1.42421 0.00000 -0.10950 1.30457 0.00000
|
|
151 7PX 0.00000 0.28238 0.00000 0.00000 -0.26628
|
|
152 7PY 0.32044 0.00000 -0.72125 -0.91823 0.00000
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|
153 7PZ -0.35048 0.00000 0.06094 0.59021 0.00000
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|
154 8D 0 0.11122 0.00000 0.07143 -0.33764 0.00000
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155 8D+1 0.00000 -0.23405 0.00000 0.00000 0.27133
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|
156 8D-1 -0.03657 0.00000 -0.24265 -0.02607 0.00000
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|
157 8D+2 -0.05819 0.00000 -0.17503 -0.24828 0.00000
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158 8D-2 0.00000 0.40683 0.00000 0.00000 -0.47768
|
|
159 9D 0 0.59576 0.00000 0.26851 -0.27400 0.00000
|
|
160 9D+1 0.00000 -0.42005 0.00000 0.00000 0.40320
|
|
161 9D-1 -0.12635 0.00000 0.50281 0.70393 0.00000
|
|
162 9D+2 0.43359 0.00000 0.80315 0.27782 0.00000
|
|
163 9D-2 0.00000 0.79564 0.00000 0.00000 -0.57273
|
|
164 10F 0 -0.23702 0.00000 -0.16943 0.08582 0.00000
|
|
165 10F+1 0.00000 0.03780 0.00000 0.00000 -0.00638
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|
166 10F-1 0.23094 0.00000 0.10097 -0.33518 0.00000
|
|
167 10F+2 -0.20931 0.00000 -0.24884 -0.14726 0.00000
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|
168 10F-2 0.00000 -0.41090 0.00000 0.00000 0.41669
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169 10F+3 0.00000 -0.47676 0.00000 0.00000 0.38194
|
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170 10F-3 0.14887 0.00000 0.28675 0.01822 0.00000
|
|
171 5 H 1S -0.17993 0.00000 -0.10442 0.42217 0.00000
|
|
172 2S 1.23219 0.00000 -1.42828 -0.46874 0.00000
|
|
173 3S 2.05752 0.00000 0.53626 -2.53315 0.00000
|
|
174 4S -0.20784 0.00000 0.07180 -0.16593 0.00000
|
|
175 5PX 0.00000 -0.52265 0.00000 0.00000 -0.35626
|
|
176 5PY -0.52320 0.00000 0.79875 -0.50500 0.00000
|
|
177 5PZ -0.39162 0.00000 -0.25565 0.54649 0.00000
|
|
178 6PX 0.00000 1.55977 0.00000 0.00000 1.31382
|
|
179 6PY 0.54434 0.00000 -0.76616 0.59559 0.00000
|
|
180 6PZ 1.42421 0.00000 -0.10950 -1.30457 0.00000
|
|
181 7PX 0.00000 0.28238 0.00000 0.00000 0.26628
|
|
182 7PY -0.32044 0.00000 -0.72125 0.91823 0.00000
|
|
183 7PZ 0.35048 0.00000 0.06094 -0.59021 0.00000
|
|
184 8D 0 0.11122 0.00000 -0.07143 -0.33764 0.00000
|
|
185 8D+1 0.00000 0.23405 0.00000 0.00000 0.27133
|
|
186 8D-1 -0.03657 0.00000 0.24265 -0.02607 0.00000
|
|
187 8D+2 -0.05819 0.00000 0.17503 -0.24828 0.00000
|
|
188 8D-2 0.00000 -0.40683 0.00000 0.00000 -0.47768
|
|
189 9D 0 0.59576 0.00000 -0.26851 -0.27400 0.00000
|
|
190 9D+1 0.00000 0.42005 0.00000 0.00000 0.40320
|
|
191 9D-1 -0.12635 0.00000 -0.50281 0.70393 0.00000
|
|
192 9D+2 0.43359 0.00000 -0.80315 0.27782 0.00000
|
|
193 9D-2 0.00000 -0.79564 0.00000 0.00000 -0.57273
|
|
194 10F 0 0.23702 0.00000 -0.16943 -0.08582 0.00000
|
|
195 10F+1 0.00000 0.03780 0.00000 0.00000 0.00638
|
|
196 10F-1 -0.23094 0.00000 0.10097 0.33518 0.00000
|
|
197 10F+2 0.20931 0.00000 -0.24884 0.14726 0.00000
|
|
198 10F-2 0.00000 -0.41090 0.00000 0.00000 -0.41669
|
|
199 10F+3 0.00000 -0.47676 0.00000 0.00000 -0.38194
|
|
200 10F-3 -0.14887 0.00000 0.28675 -0.01822 0.00000
|
|
201 6 H 1S 0.17993 0.00000 -0.10442 0.42217 0.00000
|
|
202 2S -1.23219 0.00000 -1.42828 -0.46874 0.00000
|
|
203 3S -2.05752 0.00000 0.53626 -2.53315 0.00000
|
|
204 4S 0.20784 0.00000 0.07180 -0.16593 0.00000
|
|
205 5PX 0.00000 0.52265 0.00000 0.00000 -0.35626
|
|
206 5PY -0.52320 0.00000 -0.79875 0.50500 0.00000
|
|
207 5PZ 0.39162 0.00000 -0.25565 0.54649 0.00000
|
|
208 6PX 0.00000 -1.55977 0.00000 0.00000 1.31382
|
|
209 6PY 0.54434 0.00000 0.76616 -0.59559 0.00000
|
|
210 6PZ -1.42421 0.00000 -0.10950 -1.30457 0.00000
|
|
211 7PX 0.00000 -0.28238 0.00000 0.00000 0.26628
|
|
212 7PY -0.32044 0.00000 0.72125 -0.91823 0.00000
|
|
213 7PZ -0.35048 0.00000 0.06094 -0.59021 0.00000
|
|
214 8D 0 -0.11122 0.00000 -0.07143 -0.33764 0.00000
|
|
215 8D+1 0.00000 -0.23405 0.00000 0.00000 0.27133
|
|
216 8D-1 -0.03657 0.00000 -0.24265 0.02607 0.00000
|
|
217 8D+2 0.05819 0.00000 0.17503 -0.24828 0.00000
|
|
218 8D-2 0.00000 -0.40683 0.00000 0.00000 0.47768
|
|
219 9D 0 -0.59576 0.00000 -0.26851 -0.27400 0.00000
|
|
220 9D+1 0.00000 -0.42005 0.00000 0.00000 0.40320
|
|
221 9D-1 -0.12635 0.00000 0.50281 -0.70393 0.00000
|
|
222 9D+2 -0.43359 0.00000 -0.80315 0.27782 0.00000
|
|
223 9D-2 0.00000 -0.79564 0.00000 0.00000 0.57273
|
|
224 10F 0 -0.23702 0.00000 -0.16943 -0.08582 0.00000
|
|
225 10F+1 0.00000 -0.03780 0.00000 0.00000 0.00638
|
|
226 10F-1 -0.23094 0.00000 -0.10097 -0.33518 0.00000
|
|
227 10F+2 -0.20931 0.00000 -0.24884 0.14726 0.00000
|
|
228 10F-2 0.00000 -0.41090 0.00000 0.00000 0.41669
|
|
229 10F+3 0.00000 0.47676 0.00000 0.00000 -0.38194
|
|
230 10F-3 -0.14887 0.00000 -0.28675 0.01822 0.00000
|
|
221 222 223 224 225
|
|
(B3G)--V (B2U)--V (B3G)--V (B1U)--V (AG)--V
|
|
Eigenvalues -- 10.78805 11.13914 11.48493 11.89970 11.95698
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.14501 -0.18569
|
|
2 2S 0.00000 0.00000 0.00000 -0.00436 -0.15396
|
|
3 3S 0.00000 0.00000 0.00000 -0.06974 -3.24254
|
|
4 4S 0.00000 0.00000 0.00000 4.45043 11.09749
|
|
5 5S 0.00000 0.00000 0.00000 3.34414 1.98747
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY -0.13910 -0.21706 0.44899 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.31127 -0.66787
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY -1.34072 0.36273 -0.86366 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 1.12592 3.03116
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.52404 1.22416 -0.33488 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 2.69798 2.53701
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY -1.65141 0.06803 0.44935 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 -0.32116 0.12730
|
|
18 10D 0 0.00000 0.00000 0.00000 0.37994 -0.42376
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 -0.73081 0.35268 -0.59004 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 -0.01244 0.06561
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 -2.68997 0.35353
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 1.24660 -0.97651 3.51223 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 -2.09453 -2.37932
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 -0.62356 0.46658
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 -0.34563 0.38406 0.42213 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 -1.32257 -1.20258
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 -0.25922 -0.35082
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.45142 -0.85553 0.00480 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 -0.48602 -0.73290
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.08887 -0.35988 0.30587 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 -0.48989 -1.54019
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.98423 -0.96290 0.23718 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 -0.65957 -1.13795
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.21075 -0.35681 0.24023 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.42810 -0.02444
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 -0.08323 -0.85793 1.72465 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.93462 -0.30414
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 -0.52707 -0.18328 0.11188 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.46264 0.16504
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 C 1S 0.00000 0.00000 0.00000 0.14501 -0.18569
|
|
57 2S 0.00000 0.00000 0.00000 0.00436 -0.15396
|
|
58 3S 0.00000 0.00000 0.00000 0.06974 -3.24254
|
|
59 4S 0.00000 0.00000 0.00000 -4.45043 11.09749
|
|
60 5S 0.00000 0.00000 0.00000 -3.34414 1.98747
|
|
61 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 6PY 0.13910 -0.21706 -0.44899 0.00000 0.00000
|
|
63 6PZ 0.00000 0.00000 0.00000 -0.31127 0.66787
|
|
64 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 7PY 1.34072 0.36273 0.86366 0.00000 0.00000
|
|
66 7PZ 0.00000 0.00000 0.00000 1.12592 -3.03116
|
|
67 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 8PY -0.52404 1.22416 0.33488 0.00000 0.00000
|
|
69 8PZ 0.00000 0.00000 0.00000 2.69798 -2.53701
|
|
70 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 9PY 1.65141 0.06803 -0.44935 0.00000 0.00000
|
|
72 9PZ 0.00000 0.00000 0.00000 -0.32116 -0.12730
|
|
73 10D 0 0.00000 0.00000 0.00000 -0.37994 -0.42376
|
|
74 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 10D-1 -0.73081 -0.35268 -0.59004 0.00000 0.00000
|
|
76 10D+2 0.00000 0.00000 0.00000 0.01244 0.06561
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 11D 0 0.00000 0.00000 0.00000 2.68997 0.35353
|
|
79 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 11D-1 1.24660 0.97651 3.51223 0.00000 0.00000
|
|
81 11D+2 0.00000 0.00000 0.00000 2.09453 -2.37932
|
|
82 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 12D 0 0.00000 0.00000 0.00000 0.62356 0.46658
|
|
84 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 12D-1 -0.34563 -0.38406 0.42213 0.00000 0.00000
|
|
86 12D+2 0.00000 0.00000 0.00000 1.32257 -1.20258
|
|
87 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 13F 0 0.00000 0.00000 0.00000 -0.25922 0.35082
|
|
89 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 13F-1 -0.45142 -0.85553 -0.00480 0.00000 0.00000
|
|
91 13F+2 0.00000 0.00000 0.00000 -0.48602 0.73290
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 13F-3 -0.08887 -0.35988 -0.30587 0.00000 0.00000
|
|
95 14F 0 0.00000 0.00000 0.00000 -0.48989 1.54019
|
|
96 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 14F-1 -0.98423 -0.96290 -0.23718 0.00000 0.00000
|
|
98 14F+2 0.00000 0.00000 0.00000 -0.65957 1.13795
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 14F-3 0.21075 -0.35681 -0.24023 0.00000 0.00000
|
|
102 15G 0 0.00000 0.00000 0.00000 -0.42810 -0.02444
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 15G-1 -0.08323 0.85793 1.72465 0.00000 0.00000
|
|
105 15G+2 0.00000 0.00000 0.00000 -0.93462 -0.30414
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 15G-3 -0.52707 0.18328 0.11188 0.00000 0.00000
|
|
109 15G+4 0.00000 0.00000 0.00000 -0.46264 0.16504
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 3 H 1S -0.13992 -0.11563 0.30914 0.69220 0.80341
|
|
112 2S -1.23897 -0.01753 -0.62414 -2.05772 -3.36662
|
|
113 3S 2.20273 -0.52031 -0.95390 -3.43906 -4.44091
|
|
114 4S 0.67077 -0.03318 -0.14958 -0.12681 -0.20567
|
|
115 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 5PY 0.55419 0.33778 -0.40476 -0.19706 -0.13167
|
|
117 5PZ 0.69791 -0.14473 0.02021 -0.35991 -0.05706
|
|
118 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 6PY -0.14415 -0.83135 1.29283 0.85677 1.98993
|
|
120 6PZ -1.00296 0.99944 -0.71225 1.91631 1.17317
|
|
121 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 7PY -0.75906 0.03496 0.41555 0.69591 1.33340
|
|
123 7PZ -0.73949 0.19342 -0.00430 1.00659 0.92507
|
|
124 8D 0 0.07431 -0.35834 0.29824 -0.37193 0.08015
|
|
125 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 8D-1 -0.15083 -0.37813 0.46517 -0.38947 -0.39111
|
|
127 8D+2 0.23402 -0.19479 0.25663 0.04019 0.37243
|
|
128 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 9D 0 0.36457 -0.43596 0.55432 -0.56329 0.15387
|
|
130 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 9D-1 0.91167 -0.22346 0.12879 -0.76187 -0.49208
|
|
132 9D+2 -0.31663 -0.36638 0.48129 -0.08223 0.26301
|
|
133 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 10F 0 0.04772 -0.05649 0.13023 0.07496 -0.19519
|
|
135 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 10F-1 -0.34629 0.47197 -0.46193 0.46990 -0.02516
|
|
137 10F+2 0.27400 -0.08605 0.15146 -0.17711 -0.18578
|
|
138 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F-3 0.04929 0.19980 -0.23497 0.05666 -0.09370
|
|
141 4 H 1S 0.13992 0.11563 -0.30914 0.69220 0.80341
|
|
142 2S 1.23897 0.01753 0.62414 -2.05772 -3.36662
|
|
143 3S -2.20273 0.52031 0.95390 -3.43906 -4.44091
|
|
144 4S -0.67077 0.03318 0.14958 -0.12681 -0.20567
|
|
145 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 5PY 0.55419 0.33778 -0.40476 0.19706 0.13167
|
|
147 5PZ -0.69791 0.14473 -0.02021 -0.35991 -0.05706
|
|
148 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 6PY -0.14415 -0.83135 1.29283 -0.85677 -1.98993
|
|
150 6PZ 1.00296 -0.99944 0.71225 1.91631 1.17317
|
|
151 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 7PY -0.75906 0.03496 0.41555 -0.69591 -1.33340
|
|
153 7PZ 0.73949 -0.19342 0.00430 1.00659 0.92507
|
|
154 8D 0 -0.07431 0.35834 -0.29824 -0.37193 0.08015
|
|
155 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
156 8D-1 -0.15083 -0.37813 0.46517 0.38947 0.39111
|
|
157 8D+2 -0.23402 0.19479 -0.25663 0.04019 0.37243
|
|
158 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 9D 0 -0.36457 0.43596 -0.55432 -0.56329 0.15387
|
|
160 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 9D-1 0.91167 -0.22346 0.12879 0.76187 0.49208
|
|
162 9D+2 0.31663 0.36638 -0.48129 -0.08223 0.26301
|
|
163 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 10F 0 -0.04772 0.05649 -0.13023 0.07496 -0.19519
|
|
165 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 10F-1 -0.34629 0.47197 -0.46193 -0.46990 0.02516
|
|
167 10F+2 -0.27400 0.08605 -0.15146 -0.17711 -0.18578
|
|
168 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 10F-3 0.04929 0.19980 -0.23497 -0.05666 0.09370
|
|
171 5 H 1S 0.13992 -0.11563 -0.30914 -0.69220 0.80341
|
|
172 2S 1.23897 -0.01753 0.62414 2.05772 -3.36662
|
|
173 3S -2.20273 -0.52031 0.95390 3.43906 -4.44091
|
|
174 4S -0.67077 -0.03318 0.14958 0.12681 -0.20567
|
|
175 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
176 5PY -0.55419 0.33778 0.40476 0.19706 -0.13167
|
|
177 5PZ 0.69791 0.14473 0.02021 -0.35991 0.05706
|
|
178 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
179 6PY 0.14415 -0.83135 -1.29283 -0.85677 1.98993
|
|
180 6PZ -1.00296 -0.99944 -0.71225 1.91631 -1.17317
|
|
181 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 7PY 0.75906 0.03496 -0.41555 -0.69591 1.33340
|
|
183 7PZ -0.73949 -0.19342 -0.00430 1.00659 -0.92507
|
|
184 8D 0 -0.07431 -0.35834 -0.29824 0.37193 0.08015
|
|
185 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
186 8D-1 -0.15083 0.37813 0.46517 -0.38947 0.39111
|
|
187 8D+2 -0.23402 -0.19479 -0.25663 -0.04019 0.37243
|
|
188 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
189 9D 0 -0.36457 -0.43596 -0.55432 0.56329 0.15387
|
|
190 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
191 9D-1 0.91167 0.22346 0.12879 -0.76187 0.49208
|
|
192 9D+2 0.31663 -0.36638 -0.48129 0.08223 0.26301
|
|
193 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
194 10F 0 0.04772 0.05649 0.13023 0.07496 0.19519
|
|
195 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
196 10F-1 0.34629 0.47197 0.46193 -0.46990 -0.02516
|
|
197 10F+2 0.27400 0.08605 0.15146 -0.17711 0.18578
|
|
198 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
199 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
200 10F-3 -0.04929 0.19980 0.23497 -0.05666 -0.09370
|
|
201 6 H 1S -0.13992 0.11563 0.30914 -0.69220 0.80341
|
|
202 2S -1.23897 0.01753 -0.62414 2.05772 -3.36662
|
|
203 3S 2.20273 0.52031 -0.95390 3.43906 -4.44091
|
|
204 4S 0.67077 0.03318 -0.14958 0.12681 -0.20567
|
|
205 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
206 5PY -0.55419 0.33778 0.40476 -0.19706 0.13167
|
|
207 5PZ -0.69791 -0.14473 -0.02021 -0.35991 0.05706
|
|
208 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
209 6PY 0.14415 -0.83135 -1.29283 0.85677 -1.98993
|
|
210 6PZ 1.00296 0.99944 0.71225 1.91631 -1.17317
|
|
211 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
212 7PY 0.75906 0.03496 -0.41555 0.69591 -1.33340
|
|
213 7PZ 0.73949 0.19342 0.00430 1.00659 -0.92507
|
|
214 8D 0 0.07431 0.35834 0.29824 0.37193 0.08015
|
|
215 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 8D-1 -0.15083 0.37813 0.46517 0.38947 -0.39111
|
|
217 8D+2 0.23402 0.19479 0.25663 -0.04019 0.37243
|
|
218 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
219 9D 0 0.36457 0.43596 0.55432 0.56329 0.15387
|
|
220 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 9D-1 0.91167 0.22346 0.12879 0.76187 -0.49208
|
|
222 9D+2 -0.31663 0.36638 0.48129 0.08223 0.26301
|
|
223 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 10F 0 -0.04772 -0.05649 -0.13023 0.07496 0.19519
|
|
225 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 10F-1 0.34629 0.47197 0.46193 0.46990 0.02516
|
|
227 10F+2 -0.27400 -0.08605 -0.15146 -0.17711 0.18578
|
|
228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-3 -0.04929 0.19980 0.23497 0.05666 0.09370
|
|
226 227 228 229 230
|
|
(B1U)--V (B2U)--V (B3G)--V (AG)--V (B1U)--V
|
|
Eigenvalues -- 12.06393 12.76482 13.23694 25.46448 25.47781
|
|
1 1 C 1S -0.09420 0.00000 0.00000 1.62281 1.61252
|
|
2 2S -0.10188 0.00000 0.00000 2.63269 2.57542
|
|
3 3S -1.74260 0.00000 0.00000 3.93488 2.82492
|
|
4 4S 6.86538 0.00000 0.00000 0.25663 2.27066
|
|
5 5S 3.38748 0.00000 0.00000 0.08843 -0.25201
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 -0.85287 0.94216 0.00000 0.00000
|
|
8 6PZ -0.89547 0.00000 0.00000 -0.11582 -0.04142
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 3.45539 -3.95920 0.00000 0.00000
|
|
11 7PZ 2.49387 0.00000 0.00000 0.10012 0.73433
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 4.10717 -4.31001 0.00000 0.00000
|
|
14 8PZ 5.34310 0.00000 0.00000 1.19961 -1.83178
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.40183 -1.34315 0.00000 0.00000
|
|
17 9PZ -0.08186 0.00000 0.00000 0.25948 -0.12064
|
|
18 10D 0 -0.29408 0.00000 0.00000 0.23067 -0.06837
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.24659 0.05380 0.00000 0.00000
|
|
21 10D+2 -0.00661 0.00000 0.00000 -0.23188 -0.17756
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.07163 0.00000 0.00000 -0.33673 0.52893
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 2.76162 -4.68138 0.00000 0.00000
|
|
26 11D+2 -1.24150 0.00000 0.00000 -0.33484 -0.64965
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.63347 0.00000 0.00000 -0.55287 0.60056
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.73239 -2.84214 0.00000 0.00000
|
|
31 12D+2 -1.69930 0.00000 0.00000 0.08428 0.76107
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.26475 0.00000 0.00000 -0.23024 -0.35194
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.26726 -0.31364 0.00000 0.00000
|
|
36 13F+2 -0.50440 0.00000 0.00000 -0.31689 -0.32383
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.52101 0.57143 0.00000 0.00000
|
|
40 14F 0 -0.29132 0.00000 0.00000 0.66331 -0.03392
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.56864 0.98939 0.00000 0.00000
|
|
43 14F+2 -0.95552 0.00000 0.00000 0.07724 0.27213
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 -0.30687 0.61347 0.00000 0.00000
|
|
47 15G 0 -1.07650 0.00000 0.00000 -0.22278 0.12240
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 -0.02066 -0.01579 0.00000 0.00000
|
|
50 15G+2 -1.14299 0.00000 0.00000 -0.05848 -0.09183
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 -0.28430 0.47924 0.00000 0.00000
|
|
54 15G+4 -0.06934 0.00000 0.00000 0.03580 0.04158
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 C 1S 0.09420 0.00000 0.00000 1.62281 -1.61252
|
|
57 2S 0.10188 0.00000 0.00000 2.63269 -2.57542
|
|
58 3S 1.74260 0.00000 0.00000 3.93488 -2.82492
|
|
59 4S -6.86538 0.00000 0.00000 0.25663 -2.27066
|
|
60 5S -3.38748 0.00000 0.00000 0.08843 0.25201
|
|
61 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 6PY 0.00000 -0.85287 -0.94216 0.00000 0.00000
|
|
63 6PZ -0.89547 0.00000 0.00000 0.11582 -0.04142
|
|
64 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 7PY 0.00000 3.45539 3.95920 0.00000 0.00000
|
|
66 7PZ 2.49387 0.00000 0.00000 -0.10012 0.73433
|
|
67 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 8PY 0.00000 4.10717 4.31001 0.00000 0.00000
|
|
69 8PZ 5.34310 0.00000 0.00000 -1.19961 -1.83178
|
|
70 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 9PY 0.00000 0.40183 1.34315 0.00000 0.00000
|
|
72 9PZ -0.08186 0.00000 0.00000 -0.25948 -0.12064
|
|
73 10D 0 0.29408 0.00000 0.00000 0.23067 0.06837
|
|
74 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 10D-1 0.00000 -0.24659 0.05380 0.00000 0.00000
|
|
76 10D+2 0.00661 0.00000 0.00000 -0.23188 0.17756
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 11D 0 -0.07163 0.00000 0.00000 -0.33673 -0.52893
|
|
79 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 11D-1 0.00000 -2.76162 -4.68138 0.00000 0.00000
|
|
81 11D+2 1.24150 0.00000 0.00000 -0.33484 0.64965
|
|
82 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 12D 0 0.63347 0.00000 0.00000 -0.55287 -0.60056
|
|
84 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 12D-1 0.00000 -0.73239 -2.84214 0.00000 0.00000
|
|
86 12D+2 1.69930 0.00000 0.00000 0.08428 -0.76107
|
|
87 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 13F 0 0.26475 0.00000 0.00000 0.23024 -0.35194
|
|
89 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 13F-1 0.00000 0.26726 0.31364 0.00000 0.00000
|
|
91 13F+2 -0.50440 0.00000 0.00000 0.31689 -0.32383
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 13F-3 0.00000 -0.52101 -0.57143 0.00000 0.00000
|
|
95 14F 0 -0.29132 0.00000 0.00000 -0.66331 -0.03392
|
|
96 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 14F-1 0.00000 0.56864 -0.98939 0.00000 0.00000
|
|
98 14F+2 -0.95552 0.00000 0.00000 -0.07724 0.27213
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 14F-3 0.00000 -0.30687 -0.61347 0.00000 0.00000
|
|
102 15G 0 1.07650 0.00000 0.00000 -0.22278 -0.12240
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 15G-1 0.00000 0.02066 -0.01579 0.00000 0.00000
|
|
105 15G+2 1.14299 0.00000 0.00000 -0.05848 0.09183
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00000 0.28430 0.47924 0.00000 0.00000
|
|
109 15G+4 0.06934 0.00000 0.00000 0.03580 -0.04158
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 3 H 1S 0.40505 0.84984 -0.87663 0.21804 0.23177
|
|
112 2S -2.45841 -2.67148 3.12099 -0.39192 -0.36206
|
|
113 3S -4.44646 -3.68003 6.18673 -0.74869 -0.07479
|
|
114 4S -0.21304 -0.10326 0.43534 -0.02859 0.05864
|
|
115 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 5PY 0.09628 -0.36165 0.25609 -0.13697 -0.16740
|
|
117 5PZ 0.09380 -0.13554 0.18446 -0.08613 -0.11239
|
|
118 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 6PY 1.70109 2.35130 -2.48925 0.71919 0.76797
|
|
120 6PZ 0.12173 1.08831 -1.75116 0.38589 0.50155
|
|
121 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 7PY 1.18477 1.24310 -1.93319 0.33645 0.34347
|
|
123 7PZ 0.86553 0.73374 -1.08576 0.13992 0.05212
|
|
124 8D 0 0.48670 0.06904 -0.04292 0.02245 0.01575
|
|
125 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 8D-1 -0.18200 -0.38969 0.42766 -0.11957 -0.10731
|
|
127 8D+2 0.46235 0.35245 -0.40118 0.10060 0.09694
|
|
128 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 9D 0 0.31978 0.17248 -0.16406 0.04855 0.01839
|
|
130 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 9D-1 -0.09435 -0.62223 0.92052 -0.32634 -0.45011
|
|
132 9D+2 0.29670 0.66009 -0.68925 0.35399 0.38584
|
|
133 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 10F 0 -0.22634 -0.13452 0.23534 -0.09368 -0.08614
|
|
135 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 10F-1 -0.29578 0.04455 -0.01922 0.04588 0.04766
|
|
137 10F+2 -0.11473 -0.28955 0.29527 -0.17861 -0.19508
|
|
138 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F-3 -0.11823 -0.22178 0.25661 -0.13011 -0.14631
|
|
141 4 H 1S 0.40505 -0.84984 0.87663 0.21804 0.23177
|
|
142 2S -2.45841 2.67148 -3.12099 -0.39192 -0.36206
|
|
143 3S -4.44646 3.68003 -6.18673 -0.74869 -0.07479
|
|
144 4S -0.21304 0.10326 -0.43534 -0.02859 0.05864
|
|
145 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 5PY -0.09628 -0.36165 0.25609 0.13697 0.16740
|
|
147 5PZ 0.09380 0.13554 -0.18446 -0.08613 -0.11239
|
|
148 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 6PY -1.70109 2.35130 -2.48925 -0.71919 -0.76797
|
|
150 6PZ 0.12173 -1.08831 1.75116 0.38589 0.50155
|
|
151 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 7PY -1.18477 1.24310 -1.93319 -0.33645 -0.34347
|
|
153 7PZ 0.86553 -0.73374 1.08576 0.13992 0.05212
|
|
154 8D 0 0.48670 -0.06904 0.04292 0.02245 0.01575
|
|
155 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
156 8D-1 0.18200 -0.38969 0.42766 0.11957 0.10731
|
|
157 8D+2 0.46235 -0.35245 0.40118 0.10060 0.09694
|
|
158 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 9D 0 0.31978 -0.17248 0.16406 0.04855 0.01839
|
|
160 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 9D-1 0.09435 -0.62223 0.92052 0.32634 0.45011
|
|
162 9D+2 0.29670 -0.66009 0.68925 0.35399 0.38584
|
|
163 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 10F 0 -0.22634 0.13452 -0.23534 -0.09368 -0.08614
|
|
165 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 10F-1 0.29578 0.04455 -0.01922 -0.04588 -0.04766
|
|
167 10F+2 -0.11473 0.28955 -0.29527 -0.17861 -0.19508
|
|
168 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 10F-3 0.11823 -0.22178 0.25661 0.13011 0.14631
|
|
171 5 H 1S -0.40505 0.84984 0.87663 0.21804 -0.23177
|
|
172 2S 2.45841 -2.67148 -3.12099 -0.39192 0.36206
|
|
173 3S 4.44646 -3.68003 -6.18673 -0.74869 0.07479
|
|
174 4S 0.21304 -0.10326 -0.43534 -0.02859 -0.05864
|
|
175 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
176 5PY -0.09628 -0.36165 -0.25609 -0.13697 0.16740
|
|
177 5PZ 0.09380 0.13554 0.18446 0.08613 -0.11239
|
|
178 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
179 6PY -1.70109 2.35130 2.48925 0.71919 -0.76797
|
|
180 6PZ 0.12173 -1.08831 -1.75116 -0.38589 0.50155
|
|
181 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 7PY -1.18477 1.24310 1.93319 0.33645 -0.34347
|
|
183 7PZ 0.86553 -0.73374 -1.08576 -0.13992 0.05212
|
|
184 8D 0 -0.48670 0.06904 0.04292 0.02245 -0.01575
|
|
185 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
186 8D-1 -0.18200 0.38969 0.42766 0.11957 -0.10731
|
|
187 8D+2 -0.46235 0.35245 0.40118 0.10060 -0.09694
|
|
188 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
189 9D 0 -0.31978 0.17248 0.16406 0.04855 -0.01839
|
|
190 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
191 9D-1 -0.09435 0.62223 0.92052 0.32634 -0.45011
|
|
192 9D+2 -0.29670 0.66009 0.68925 0.35399 -0.38584
|
|
193 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
194 10F 0 -0.22634 0.13452 0.23534 0.09368 -0.08614
|
|
195 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
196 10F-1 0.29578 0.04455 0.01922 0.04588 -0.04766
|
|
197 10F+2 -0.11473 0.28955 0.29527 0.17861 -0.19508
|
|
198 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
199 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
200 10F-3 0.11823 -0.22178 -0.25661 -0.13011 0.14631
|
|
201 6 H 1S -0.40505 -0.84984 -0.87663 0.21804 -0.23177
|
|
202 2S 2.45841 2.67148 3.12099 -0.39192 0.36206
|
|
203 3S 4.44646 3.68003 6.18673 -0.74869 0.07479
|
|
204 4S 0.21304 0.10326 0.43534 -0.02859 -0.05864
|
|
205 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
206 5PY 0.09628 -0.36165 -0.25609 0.13697 -0.16740
|
|
207 5PZ 0.09380 -0.13554 -0.18446 0.08613 -0.11239
|
|
208 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
209 6PY 1.70109 2.35130 2.48925 -0.71919 0.76797
|
|
210 6PZ 0.12173 1.08831 1.75116 -0.38589 0.50155
|
|
211 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
212 7PY 1.18477 1.24310 1.93319 -0.33645 0.34347
|
|
213 7PZ 0.86553 0.73374 1.08576 -0.13992 0.05212
|
|
214 8D 0 -0.48670 -0.06904 -0.04292 0.02245 -0.01575
|
|
215 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 8D-1 0.18200 0.38969 0.42766 -0.11957 0.10731
|
|
217 8D+2 -0.46235 -0.35245 -0.40118 0.10060 -0.09694
|
|
218 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
219 9D 0 -0.31978 -0.17248 -0.16406 0.04855 -0.01839
|
|
220 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 9D-1 0.09435 0.62223 0.92052 -0.32634 0.45011
|
|
222 9D+2 -0.29670 -0.66009 -0.68925 0.35399 -0.38584
|
|
223 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 10F 0 -0.22634 -0.13452 -0.23534 0.09368 -0.08614
|
|
225 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 10F-1 -0.29578 0.04455 0.01922 -0.04588 0.04766
|
|
227 10F+2 -0.11473 -0.28955 -0.29527 0.17861 -0.19508
|
|
228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-3 -0.11823 -0.22178 -0.25661 0.13011 -0.14631
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.40565
|
|
2 2S -0.27651 0.20048
|
|
3 3S -0.01185 0.03095 0.04392
|
|
4 4S -0.05057 0.07787 0.08417 0.16388
|
|
5 5S -0.01729 0.02643 0.02842 0.05646 0.02194
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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215 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 8D-1 0.00000 0.00001 0.00001 0.00000 0.00000
|
|
217 8D+2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
218 8D-2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
219 9D 0 0.00000 -0.00001 0.00001 0.00000 0.00000
|
|
220 9D+1 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
221 9D-1 0.00000 0.00002 0.00002 0.00000 0.00000
|
|
222 9D+2 0.00000 -0.00002 -0.00001 0.00000 0.00000
|
|
223 9D-2 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
224 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 10F-2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 217 218 219 220
|
|
216 8D-1 0.00000
|
|
217 8D+2 0.00000 0.00000
|
|
218 8D-2 0.00000 0.00000 0.00000
|
|
219 9D 0 0.00000 0.00000 0.00000 0.00000
|
|
220 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
223 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 222 223 224 225
|
|
221 9D-1 0.00001
|
|
222 9D+2 -0.00001 0.00001
|
|
223 9D-2 0.00000 0.00000 0.00001
|
|
224 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
225 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 227 228 229 230
|
|
226 10F-1 0.00000
|
|
227 10F+2 0.00000 0.00000
|
|
228 10F-2 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.40565
|
|
2 2S -0.27651 0.20048
|
|
3 3S -0.01185 0.03095 0.04392
|
|
4 4S -0.05057 0.07787 0.08417 0.16388
|
|
5 5S -0.01729 0.02643 0.02842 0.05646 0.02194
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00088 -0.00110 -0.00104 0.00090 0.00475
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00027 -0.00087 -0.00142 0.00297 0.00960
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ -0.00170 0.00198 0.00149 0.00900 0.01211
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00015 -0.00019 -0.00021 0.00106 0.00223
|
|
18 10D 0 -0.00032 0.00056 0.00066 0.00112 0.00010
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00032 -0.00054 -0.00062 -0.00130 -0.00059
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00085 0.00182 0.00239 0.00413 0.00062
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00128 -0.00219 -0.00254 -0.00516 -0.00212
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.00053 0.00082 0.00089 0.00136 -0.00019
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00199 -0.00249 -0.00222 -0.00474 -0.00234
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00014 -0.00038 -0.00055 -0.00101 -0.00028
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00016 -0.00032 -0.00041 -0.00081 -0.00032
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00064 -0.00114 -0.00137 -0.00250 -0.00063
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00026 -0.00060 -0.00081 -0.00158 -0.00055
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 -0.00003 0.00007 0.00010 0.00015 -0.00001
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 -0.00002 -0.00005 -0.00011 -0.00006
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 -0.00002 0.00006 0.00008 0.00015 0.00005
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 C 1S 0.00338 -0.00551 -0.00579 -0.01115 0.00264
|
|
57 2S -0.00551 0.00884 0.00949 0.01652 -0.00367
|
|
58 3S -0.00579 0.00949 0.01059 0.01700 -0.00377
|
|
59 4S -0.01115 0.01652 0.01700 0.02666 -0.00939
|
|
60 5S 0.00264 -0.00367 -0.00377 -0.00939 -0.00966
|
|
61 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 6PZ -0.00638 0.01045 0.01191 0.02125 0.00588
|
|
64 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 7PZ -0.01237 0.02009 0.02279 0.04065 0.01133
|
|
67 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 8PZ -0.01192 0.01989 0.02299 0.04096 0.01186
|
|
70 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 9PZ -0.00181 0.00310 0.00366 0.00597 0.00114
|
|
73 10D 0 -0.00047 0.00082 0.00096 0.00172 0.00039
|
|
74 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 10D+2 -0.00015 0.00023 0.00025 0.00048 0.00027
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 11D 0 -0.00186 0.00270 0.00279 0.00500 0.00104
|
|
79 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 11D+2 -0.00004 0.00020 0.00035 0.00072 0.00070
|
|
82 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 12D 0 -0.00146 0.00212 0.00219 0.00403 0.00110
|
|
84 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 12D+2 -0.00120 0.00182 0.00195 0.00384 0.00178
|
|
87 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 13F 0 -0.00016 0.00027 0.00032 0.00056 0.00006
|
|
89 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 13F+2 0.00003 -0.00003 -0.00003 -0.00007 -0.00010
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 14F 0 -0.00082 0.00103 0.00092 0.00162 0.00021
|
|
96 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 14F+2 -0.00038 0.00038 0.00023 0.00044 0.00000
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 15G 0 -0.00004 0.00012 0.00017 0.00030 0.00006
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 15G+2 0.00005 -0.00001 0.00004 0.00007 0.00003
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 15G+4 0.00000 0.00001 0.00001 0.00002 -0.00001
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 3 H 1S -0.00380 0.00623 0.00703 0.01442 0.00612
|
|
112 2S -0.00984 0.01587 0.01769 0.03646 0.01566
|
|
113 3S -0.00715 0.01365 0.01686 0.03526 0.01598
|
|
114 4S -0.00083 0.00148 0.00175 0.00416 0.00247
|
|
115 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 5PY 0.00035 -0.00058 -0.00066 -0.00134 -0.00055
|
|
117 5PZ 0.00022 -0.00036 -0.00041 -0.00078 -0.00027
|
|
118 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 6PY 0.00089 -0.00143 -0.00159 -0.00333 -0.00151
|
|
120 6PZ 0.00052 -0.00086 -0.00099 -0.00195 -0.00071
|
|
121 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 7PY -0.00021 -0.00027 -0.00076 -0.00164 -0.00087
|
|
123 7PZ -0.00057 0.00040 0.00005 0.00022 0.00021
|
|
124 8D 0 -0.00001 0.00000 -0.00001 -0.00002 -0.00002
|
|
125 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 8D-1 -0.00006 0.00012 0.00016 0.00032 0.00012
|
|
127 8D+2 0.00006 -0.00010 -0.00013 -0.00026 -0.00012
|
|
128 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 9D 0 0.00011 -0.00011 -0.00008 -0.00020 -0.00012
|
|
130 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 9D-1 -0.00001 0.00007 0.00011 0.00025 0.00013
|
|
132 9D+2 0.00006 -0.00014 -0.00018 -0.00039 -0.00020
|
|
133 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 10F 0 0.00001 0.00000 0.00001 0.00002 0.00002
|
|
135 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 10F-1 -0.00002 0.00001 0.00001 0.00002 0.00001
|
|
137 10F+2 0.00004 -0.00002 0.00001 0.00002 0.00002
|
|
138 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F-3 0.00001 0.00000 0.00002 0.00004 0.00002
|
|
141 4 H 1S -0.00380 0.00623 0.00703 0.01442 0.00612
|
|
142 2S -0.00984 0.01587 0.01769 0.03646 0.01566
|
|
143 3S -0.00715 0.01365 0.01686 0.03526 0.01598
|
|
144 4S -0.00083 0.00148 0.00175 0.00416 0.00247
|
|
145 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 5PY -0.00035 0.00058 0.00066 0.00134 0.00055
|
|
147 5PZ 0.00022 -0.00036 -0.00041 -0.00078 -0.00027
|
|
148 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 6PY -0.00089 0.00143 0.00159 0.00333 0.00151
|
|
150 6PZ 0.00052 -0.00086 -0.00099 -0.00195 -0.00071
|
|
151 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 7PY 0.00021 0.00027 0.00076 0.00164 0.00087
|
|
153 7PZ -0.00057 0.00040 0.00005 0.00022 0.00021
|
|
154 8D 0 -0.00001 0.00000 -0.00001 -0.00002 -0.00002
|
|
155 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
156 8D-1 0.00006 -0.00012 -0.00016 -0.00032 -0.00012
|
|
157 8D+2 0.00006 -0.00010 -0.00013 -0.00026 -0.00012
|
|
158 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 9D 0 0.00011 -0.00011 -0.00008 -0.00020 -0.00012
|
|
160 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 9D-1 0.00001 -0.00007 -0.00011 -0.00025 -0.00013
|
|
162 9D+2 0.00006 -0.00014 -0.00018 -0.00039 -0.00020
|
|
163 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 10F 0 0.00001 0.00000 0.00001 0.00002 0.00002
|
|
165 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 10F-1 0.00002 -0.00001 -0.00001 -0.00002 -0.00001
|
|
167 10F+2 0.00004 -0.00002 0.00001 0.00002 0.00002
|
|
168 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 10F-3 -0.00001 0.00000 -0.00002 -0.00004 -0.00002
|
|
171 5 H 1S 0.00075 -0.00128 -0.00154 -0.00304 -0.00226
|
|
172 2S 0.00249 -0.00392 -0.00445 -0.00873 -0.00602
|
|
173 3S 0.00340 -0.00537 -0.00609 -0.01143 -0.00642
|
|
174 4S 0.00098 -0.00164 -0.00193 -0.00333 -0.00113
|
|
175 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
176 5PY -0.00004 0.00007 0.00009 0.00018 0.00018
|
|
177 5PZ -0.00003 0.00007 0.00008 0.00013 -0.00005
|
|
178 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
179 6PY -0.00048 0.00066 0.00066 0.00127 0.00070
|
|
180 6PZ -0.00010 0.00012 0.00011 0.00015 -0.00015
|
|
181 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 7PY -0.00058 0.00074 0.00068 0.00128 0.00053
|
|
183 7PZ -0.00017 0.00028 0.00032 0.00057 0.00018
|
|
184 8D 0 -0.00004 0.00005 0.00005 0.00008 0.00003
|
|
185 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
186 8D-1 0.00001 0.00000 0.00000 0.00001 0.00003
|
|
187 8D+2 -0.00003 0.00004 0.00004 0.00008 0.00005
|
|
188 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
189 9D 0 -0.00016 0.00019 0.00015 0.00029 0.00011
|
|
190 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
191 9D-1 -0.00005 0.00009 0.00010 0.00019 0.00008
|
|
192 9D+2 -0.00010 0.00014 0.00014 0.00026 0.00012
|
|
193 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
194 10F 0 -0.00003 0.00003 0.00002 0.00005 0.00002
|
|
195 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
196 10F-1 0.00003 -0.00003 -0.00001 -0.00002 -0.00001
|
|
197 10F+2 -0.00002 0.00003 0.00004 0.00007 0.00002
|
|
198 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
199 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
200 10F-3 0.00001 -0.00001 -0.00002 -0.00003 -0.00001
|
|
201 6 H 1S 0.00075 -0.00128 -0.00154 -0.00304 -0.00226
|
|
202 2S 0.00249 -0.00392 -0.00445 -0.00873 -0.00602
|
|
203 3S 0.00340 -0.00537 -0.00609 -0.01143 -0.00642
|
|
204 4S 0.00098 -0.00164 -0.00193 -0.00333 -0.00113
|
|
205 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
206 5PY 0.00004 -0.00007 -0.00009 -0.00018 -0.00018
|
|
207 5PZ -0.00003 0.00007 0.00008 0.00013 -0.00005
|
|
208 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
209 6PY 0.00048 -0.00066 -0.00066 -0.00127 -0.00070
|
|
210 6PZ -0.00010 0.00012 0.00011 0.00015 -0.00015
|
|
211 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
212 7PY 0.00058 -0.00074 -0.00068 -0.00128 -0.00053
|
|
213 7PZ -0.00017 0.00028 0.00032 0.00057 0.00018
|
|
214 8D 0 -0.00004 0.00005 0.00005 0.00008 0.00003
|
|
215 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 8D-1 -0.00001 0.00000 0.00000 -0.00001 -0.00003
|
|
217 8D+2 -0.00003 0.00004 0.00004 0.00008 0.00005
|
|
218 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
219 9D 0 -0.00016 0.00019 0.00015 0.00029 0.00011
|
|
220 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 9D-1 0.00005 -0.00009 -0.00010 -0.00019 -0.00008
|
|
222 9D+2 -0.00010 0.00014 0.00014 0.00026 0.00012
|
|
223 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 10F 0 -0.00003 0.00003 0.00002 0.00005 0.00002
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211 7PX 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
212 7PY 0.00059 0.00157 0.00194 0.00047 0.00000
|
|
213 7PZ 0.00027 0.00071 0.00099 0.00031 0.00000
|
|
214 8D 0 -0.00001 -0.00003 -0.00004 -0.00001 0.00000
|
|
215 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 8D-1 0.00010 0.00028 0.00034 0.00010 0.00000
|
|
217 8D+2 -0.00009 -0.00023 -0.00028 -0.00008 0.00000
|
|
218 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
219 9D 0 -0.00005 -0.00012 -0.00014 -0.00004 0.00000
|
|
220 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 9D-1 0.00022 0.00058 0.00076 0.00024 0.00000
|
|
222 9D+2 -0.00019 -0.00049 -0.00062 -0.00018 0.00000
|
|
223 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 10F 0 -0.00002 -0.00005 -0.00007 -0.00002 0.00000
|
|
225 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 10F-1 0.00001 0.00002 0.00002 0.00001 0.00000
|
|
227 10F+2 -0.00004 -0.00010 -0.00014 -0.00005 0.00000
|
|
228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-3 -0.00003 -0.00008 -0.00010 -0.00003 0.00000
|
|
206 207 208 209 210
|
|
206 5PY 0.00002
|
|
207 5PZ 0.00001 0.00001
|
|
208 6PX 0.00000 0.00000 0.00005
|
|
209 6PY 0.00008 0.00004 0.00000 0.00029
|
|
210 6PZ 0.00004 0.00003 0.00000 0.00017 0.00013
|
|
211 7PX 0.00000 0.00000 0.00009 0.00000 0.00000
|
|
212 7PY 0.00004 0.00002 0.00000 0.00016 0.00008
|
|
213 7PZ 0.00001 0.00002 0.00000 0.00005 0.00008
|
|
214 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
215 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 8D-1 0.00001 0.00000 0.00000 0.00002 0.00002
|
|
217 8D+2 -0.00001 0.00000 0.00000 -0.00002 -0.00001
|
|
218 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
219 9D 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
220 9D+1 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
221 9D-1 0.00001 0.00001 0.00000 0.00005 0.00004
|
|
222 9D+2 -0.00001 -0.00001 0.00000 -0.00004 -0.00003
|
|
223 9D-2 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
224 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 10F+2 0.00000 0.00000 0.00000 -0.00001 -0.00001
|
|
228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-3 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
211 212 213 214 215
|
|
211 7PX 0.00017
|
|
212 7PY 0.00000 0.00011
|
|
213 7PZ 0.00000 0.00001 0.00008
|
|
214 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
215 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 8D-1 0.00000 0.00001 0.00001 0.00000 0.00000
|
|
217 8D+2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
218 8D-2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
219 9D 0 0.00000 -0.00001 0.00001 0.00000 0.00000
|
|
220 9D+1 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
221 9D-1 0.00000 0.00002 0.00002 0.00000 0.00000
|
|
222 9D+2 0.00000 -0.00002 -0.00001 0.00000 0.00000
|
|
223 9D-2 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
224 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 10F-2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 217 218 219 220
|
|
216 8D-1 0.00000
|
|
217 8D+2 0.00000 0.00000
|
|
218 8D-2 0.00000 0.00000 0.00000
|
|
219 9D 0 0.00000 0.00000 0.00000 0.00000
|
|
220 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
223 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 222 223 224 225
|
|
221 9D-1 0.00001
|
|
222 9D+2 -0.00001 0.00001
|
|
223 9D-2 0.00000 0.00000 0.00001
|
|
224 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
225 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 227 228 229 230
|
|
226 10F-1 0.00000
|
|
227 10F+2 0.00000 0.00000
|
|
228 10F-2 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.81130
|
|
2 2S 0.46103 0.40096
|
|
3 3S -0.00796 -0.03961 0.08783
|
|
4 4S -0.01818 -0.05921 0.14398 0.32776
|
|
5 5S -0.00312 -0.01058 0.03155 0.09556 0.04389
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 C 1S 0.00000 0.00000 -0.00005 -0.00068 0.00024
|
|
57 2S 0.00000 0.00000 -0.00028 -0.00235 0.00075
|
|
58 3S -0.00005 -0.00028 0.00210 0.00785 -0.00228
|
|
59 4S -0.00068 -0.00235 0.00785 0.02138 -0.00958
|
|
60 5S 0.00024 0.00075 -0.00228 -0.00958 -0.01362
|
|
61 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 6PZ 0.00000 -0.00002 0.00088 0.00309 0.00049
|
|
64 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 7PZ -0.00034 -0.00164 0.00861 0.02082 0.00349
|
|
67 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 8PZ -0.00192 -0.00703 0.02061 0.04451 0.00909
|
|
70 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 9PZ -0.00026 -0.00097 0.00309 0.00721 0.00136
|
|
73 10D 0 0.00000 -0.00001 0.00013 0.00020 0.00001
|
|
74 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 11D 0 -0.00021 -0.00070 0.00169 0.00227 0.00014
|
|
79 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 12D 0 -0.00034 -0.00104 0.00222 0.00371 0.00044
|
|
84 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 13F 0 0.00000 -0.00002 0.00006 0.00004 0.00000
|
|
89 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 14F 0 -0.00022 -0.00054 0.00069 0.00057 0.00001
|
|
96 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 15G 0 0.00000 -0.00003 0.00005 0.00002 0.00000
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 3 H 1S 0.00000 -0.00002 0.00080 0.00391 0.00170
|
|
112 2S -0.00032 -0.00143 0.00706 0.02476 0.01102
|
|
113 3S -0.00082 -0.00352 0.01239 0.03957 0.02025
|
|
114 4S -0.00009 -0.00035 0.00123 0.00488 0.00397
|
|
115 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 5PY 0.00000 -0.00001 0.00013 0.00027 0.00005
|
|
117 5PZ 0.00000 0.00000 0.00005 0.00010 0.00001
|
|
118 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 6PY -0.00008 -0.00030 0.00091 0.00180 0.00039
|
|
120 6PZ -0.00003 -0.00011 0.00035 0.00066 0.00011
|
|
121 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 7PY 0.00004 -0.00011 0.00073 0.00167 0.00055
|
|
123 7PZ 0.00007 0.00011 -0.00003 -0.00014 -0.00008
|
|
124 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 8D-1 0.00000 -0.00001 0.00003 0.00003 0.00000
|
|
127 8D+2 0.00000 0.00000 0.00002 0.00002 0.00000
|
|
128 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 9D 0 0.00000 0.00000 0.00001 0.00001 0.00000
|
|
130 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 9D-1 0.00000 -0.00003 0.00007 0.00009 0.00001
|
|
132 9D+2 -0.00001 -0.00005 0.00009 0.00011 0.00001
|
|
133 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 4 H 1S 0.00000 -0.00002 0.00080 0.00391 0.00170
|
|
142 2S -0.00032 -0.00143 0.00706 0.02476 0.01102
|
|
143 3S -0.00082 -0.00352 0.01239 0.03957 0.02025
|
|
144 4S -0.00009 -0.00035 0.00123 0.00488 0.00397
|
|
145 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 5PY 0.00000 -0.00001 0.00013 0.00027 0.00005
|
|
147 5PZ 0.00000 0.00000 0.00005 0.00010 0.00001
|
|
148 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 6PY -0.00008 -0.00030 0.00091 0.00180 0.00039
|
|
150 6PZ -0.00003 -0.00011 0.00035 0.00066 0.00011
|
|
151 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 7PY 0.00004 -0.00011 0.00073 0.00167 0.00055
|
|
153 7PZ 0.00007 0.00011 -0.00003 -0.00014 -0.00008
|
|
154 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
155 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
156 8D-1 0.00000 -0.00001 0.00003 0.00003 0.00000
|
|
157 8D+2 0.00000 0.00000 0.00002 0.00002 0.00000
|
|
158 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 9D 0 0.00000 0.00000 0.00001 0.00001 0.00000
|
|
160 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 9D-1 0.00000 -0.00003 0.00007 0.00009 0.00001
|
|
162 9D+2 -0.00001 -0.00005 0.00009 0.00011 0.00001
|
|
163 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
167 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
171 5 H 1S 0.00000 0.00000 0.00000 -0.00004 -0.00018
|
|
172 2S 0.00000 0.00000 -0.00002 -0.00049 -0.00135
|
|
173 3S 0.00002 0.00008 -0.00048 -0.00258 -0.00327
|
|
174 4S 0.00004 0.00014 -0.00053 -0.00175 -0.00101
|
|
175 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
176 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
177 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
178 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
179 6PY 0.00000 0.00000 0.00000 -0.00005 -0.00006
|
|
180 6PZ 0.00000 0.00000 0.00000 0.00001 -0.00002
|
|
181 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 7PY 0.00000 0.00001 -0.00006 -0.00024 -0.00013
|
|
183 7PZ 0.00000 -0.00001 0.00005 0.00022 0.00009
|
|
184 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
185 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
186 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
187 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
188 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
189 9D 0 0.00000 0.00000 0.00001 0.00003 0.00001
|
|
190 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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199 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
200 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
201 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
202 2S 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
203 3S 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
204 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
205 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
206 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
207 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
208 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
209 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
210 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
211 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
212 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
213 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
214 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
215 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
217 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
218 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
219 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
220 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
223 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
191 192 193 194 195
|
|
191 9D-1 0.00002
|
|
192 9D+2 0.00000 0.00001
|
|
193 9D-2 0.00000 0.00000 0.00001
|
|
194 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
195 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
196 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
197 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
198 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
199 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
200 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
201 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
202 2S 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
203 3S 0.00000 -0.00003 0.00000 0.00000 0.00000
|
|
204 4S 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
205 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
206 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
207 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
208 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
209 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
210 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
211 7PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
212 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
213 7PZ -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
214 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
215 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
217 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
218 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
219 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
220 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
223 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
196 197 198 199 200
|
|
196 10F-1 0.00000
|
|
197 10F+2 0.00000 0.00000
|
|
198 10F-2 0.00000 0.00000 0.00000
|
|
199 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
200 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
201 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
202 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
203 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
204 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
205 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
206 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
207 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
208 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
209 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
210 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
211 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
212 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
213 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
214 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
215 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
217 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
218 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
219 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
220 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
223 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
201 202 203 204 205
|
|
201 6 H 1S 0.01064
|
|
202 2S 0.01995 0.07378
|
|
203 3S 0.01333 0.07306 0.11559
|
|
204 4S 0.00197 0.01301 0.02948 0.01266
|
|
205 5PX 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
206 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
207 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
208 6PX 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
209 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
210 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
211 7PX 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
212 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
213 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
214 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
215 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
217 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
218 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
219 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
220 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
223 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
206 207 208 209 210
|
|
206 5PY 0.00004
|
|
207 5PZ 0.00000 0.00002
|
|
208 6PX 0.00000 0.00000 0.00010
|
|
209 6PY 0.00011 0.00000 0.00000 0.00059
|
|
210 6PZ 0.00000 0.00005 0.00000 0.00000 0.00026
|
|
211 7PX 0.00000 0.00000 0.00013 0.00000 0.00000
|
|
212 7PY 0.00003 0.00000 0.00000 0.00023 0.00000
|
|
213 7PZ 0.00000 0.00001 0.00000 0.00000 0.00011
|
|
214 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
215 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
217 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
218 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
219 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
220 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
223 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
211 212 213 214 215
|
|
211 7PX 0.00034
|
|
212 7PY 0.00000 0.00022
|
|
213 7PZ 0.00000 0.00000 0.00017
|
|
214 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
215 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
217 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
218 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
219 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
220 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
223 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 217 218 219 220
|
|
216 8D-1 0.00000
|
|
217 8D+2 0.00000 0.00000
|
|
218 8D-2 0.00000 0.00000 0.00000
|
|
219 9D 0 0.00000 0.00000 0.00000 0.00000
|
|
220 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
221 9D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
222 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
223 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 222 223 224 225
|
|
221 9D-1 0.00002
|
|
222 9D+2 0.00000 0.00001
|
|
223 9D-2 0.00000 0.00000 0.00001
|
|
224 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
225 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 227 228 229 230
|
|
226 10F-1 0.00000
|
|
227 10F+2 0.00000 0.00000
|
|
228 10F-2 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.23693 0.61847 0.61847 0.00000
|
|
2 2S 0.72749 0.36374 0.36374 0.00000
|
|
3 3S 0.30677 0.15338 0.15338 0.00000
|
|
4 4S 0.73460 0.36730 0.36730 0.00000
|
|
5 5S 0.21195 0.10598 0.10598 0.00000
|
|
6 6PX 0.06671 0.03335 0.03335 0.00000
|
|
7 6PY 0.09366 0.04683 0.04683 0.00000
|
|
8 6PZ 0.10466 0.05233 0.05233 0.00000
|
|
9 7PX 0.23621 0.11810 0.11810 0.00000
|
|
10 7PY 0.33207 0.16604 0.16604 0.00000
|
|
11 7PZ 0.36959 0.18480 0.18480 0.00000
|
|
12 8PX 0.40539 0.20269 0.20269 0.00000
|
|
13 8PY 0.47647 0.23823 0.23823 0.00000
|
|
14 8PZ 0.43632 0.21816 0.21816 0.00000
|
|
15 9PX 0.23719 0.11860 0.11860 0.00000
|
|
16 9PY 0.10754 0.05377 0.05377 0.00000
|
|
17 9PZ 0.05138 0.02569 0.02569 0.00000
|
|
18 10D 0 0.00129 0.00065 0.00065 0.00000
|
|
19 10D+1 0.00053 0.00026 0.00026 0.00000
|
|
20 10D-1 0.00166 0.00083 0.00083 0.00000
|
|
21 10D+2 0.00055 0.00028 0.00028 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00870 0.00435 0.00435 0.00000
|
|
24 11D+1 0.00773 0.00387 0.00387 0.00000
|
|
25 11D-1 0.01347 0.00674 0.00674 0.00000
|
|
26 11D+2 0.00469 0.00234 0.00234 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00460 0.00230 0.00230 0.00000
|
|
29 12D+1 0.01495 0.00747 0.00747 0.00000
|
|
30 12D-1 0.03114 0.01557 0.01557 0.00000
|
|
31 12D+2 0.00596 0.00298 0.00298 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00040 0.00020 0.00020 0.00000
|
|
34 13F+1 0.00027 0.00014 0.00014 0.00000
|
|
35 13F-1 0.00016 0.00008 0.00008 0.00000
|
|
36 13F+2 0.00024 0.00012 0.00012 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00010 0.00005 0.00005 0.00000
|
|
40 14F 0 0.00098 0.00049 0.00049 0.00000
|
|
41 14F+1 0.00272 0.00136 0.00136 0.00000
|
|
42 14F-1 0.00115 0.00057 0.00057 0.00000
|
|
43 14F+2 0.00090 0.00045 0.00045 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00002 0.00001 0.00001 0.00000
|
|
46 14F-3 0.00073 0.00036 0.00036 0.00000
|
|
47 15G 0 0.00025 0.00012 0.00012 0.00000
|
|
48 15G+1 0.00024 0.00012 0.00012 0.00000
|
|
49 15G-1 0.00017 0.00009 0.00009 0.00000
|
|
50 15G+2 0.00004 0.00002 0.00002 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00003 0.00002 0.00002 0.00000
|
|
54 15G+4 0.00001 0.00001 0.00001 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000
|
|
56 2 C 1S 1.23693 0.61847 0.61847 0.00000
|
|
57 2S 0.72749 0.36374 0.36374 0.00000
|
|
58 3S 0.30677 0.15338 0.15338 0.00000
|
|
59 4S 0.73460 0.36730 0.36730 0.00000
|
|
60 5S 0.21195 0.10598 0.10598 0.00000
|
|
61 6PX 0.06671 0.03335 0.03335 0.00000
|
|
62 6PY 0.09366 0.04683 0.04683 0.00000
|
|
63 6PZ 0.10466 0.05233 0.05233 0.00000
|
|
64 7PX 0.23621 0.11810 0.11810 0.00000
|
|
65 7PY 0.33207 0.16604 0.16604 0.00000
|
|
66 7PZ 0.36959 0.18480 0.18480 0.00000
|
|
67 8PX 0.40539 0.20269 0.20269 0.00000
|
|
68 8PY 0.47647 0.23823 0.23823 0.00000
|
|
69 8PZ 0.43632 0.21816 0.21816 0.00000
|
|
70 9PX 0.23719 0.11860 0.11860 0.00000
|
|
71 9PY 0.10754 0.05377 0.05377 0.00000
|
|
72 9PZ 0.05138 0.02569 0.02569 0.00000
|
|
73 10D 0 0.00129 0.00065 0.00065 0.00000
|
|
74 10D+1 0.00053 0.00026 0.00026 0.00000
|
|
75 10D-1 0.00166 0.00083 0.00083 0.00000
|
|
76 10D+2 0.00055 0.00028 0.00028 0.00000
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
78 11D 0 0.00870 0.00435 0.00435 0.00000
|
|
79 11D+1 0.00773 0.00387 0.00387 0.00000
|
|
80 11D-1 0.01347 0.00674 0.00674 0.00000
|
|
81 11D+2 0.00469 0.00234 0.00234 0.00000
|
|
82 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
83 12D 0 0.00460 0.00230 0.00230 0.00000
|
|
84 12D+1 0.01495 0.00747 0.00747 0.00000
|
|
85 12D-1 0.03114 0.01557 0.01557 0.00000
|
|
86 12D+2 0.00596 0.00298 0.00298 0.00000
|
|
87 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
88 13F 0 0.00040 0.00020 0.00020 0.00000
|
|
89 13F+1 0.00027 0.00014 0.00014 0.00000
|
|
90 13F-1 0.00016 0.00008 0.00008 0.00000
|
|
91 13F+2 0.00024 0.00012 0.00012 0.00000
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
94 13F-3 0.00010 0.00005 0.00005 0.00000
|
|
95 14F 0 0.00098 0.00049 0.00049 0.00000
|
|
96 14F+1 0.00272 0.00136 0.00136 0.00000
|
|
97 14F-1 0.00115 0.00057 0.00057 0.00000
|
|
98 14F+2 0.00090 0.00045 0.00045 0.00000
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
100 14F+3 0.00002 0.00001 0.00001 0.00000
|
|
101 14F-3 0.00073 0.00036 0.00036 0.00000
|
|
102 15G 0 0.00025 0.00012 0.00012 0.00000
|
|
103 15G+1 0.00024 0.00012 0.00012 0.00000
|
|
104 15G-1 0.00017 0.00009 0.00009 0.00000
|
|
105 15G+2 0.00004 0.00002 0.00002 0.00000
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00003 0.00002 0.00002 0.00000
|
|
109 15G+4 0.00001 0.00001 0.00001 0.00000
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000
|
|
111 3 H 1S 0.06845 0.03423 0.03423 0.00000
|
|
112 2S 0.31007 0.15504 0.15504 0.00000
|
|
113 3S 0.39781 0.19890 0.19890 0.00000
|
|
114 4S 0.06455 0.03228 0.03228 0.00000
|
|
115 5PX 0.00023 0.00011 0.00011 0.00000
|
|
116 5PY 0.00119 0.00060 0.00060 0.00000
|
|
117 5PZ 0.00056 0.00028 0.00028 0.00000
|
|
118 6PX 0.00242 0.00121 0.00121 0.00000
|
|
119 6PY 0.00810 0.00405 0.00405 0.00000
|
|
120 6PZ 0.00416 0.00208 0.00208 0.00000
|
|
121 7PX 0.00976 0.00488 0.00488 0.00000
|
|
122 7PY 0.00512 0.00256 0.00256 0.00000
|
|
123 7PZ 0.00484 0.00242 0.00242 0.00000
|
|
124 8D 0 0.00004 0.00002 0.00002 0.00000
|
|
125 8D+1 0.00002 0.00001 0.00001 0.00000
|
|
126 8D-1 0.00018 0.00009 0.00009 0.00000
|
|
127 8D+2 0.00012 0.00006 0.00006 0.00000
|
|
128 8D-2 0.00005 0.00002 0.00002 0.00000
|
|
129 9D 0 0.00053 0.00026 0.00026 0.00000
|
|
130 9D+1 0.00064 0.00032 0.00032 0.00000
|
|
131 9D-1 0.00050 0.00025 0.00025 0.00000
|
|
132 9D+2 0.00033 0.00017 0.00017 0.00000
|
|
133 9D-2 0.00082 0.00041 0.00041 0.00000
|
|
134 10F 0 0.00002 0.00001 0.00001 0.00000
|
|
135 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
136 10F-1 0.00002 0.00001 0.00001 0.00000
|
|
137 10F+2 0.00005 0.00002 0.00002 0.00000
|
|
138 10F-2 0.00004 0.00002 0.00002 0.00000
|
|
139 10F+3 0.00004 0.00002 0.00002 0.00000
|
|
140 10F-3 0.00002 0.00001 0.00001 0.00000
|
|
141 4 H 1S 0.06845 0.03423 0.03423 0.00000
|
|
142 2S 0.31007 0.15504 0.15504 0.00000
|
|
143 3S 0.39781 0.19890 0.19890 0.00000
|
|
144 4S 0.06455 0.03228 0.03228 0.00000
|
|
145 5PX 0.00023 0.00011 0.00011 0.00000
|
|
146 5PY 0.00119 0.00060 0.00060 0.00000
|
|
147 5PZ 0.00056 0.00028 0.00028 0.00000
|
|
148 6PX 0.00242 0.00121 0.00121 0.00000
|
|
149 6PY 0.00810 0.00405 0.00405 0.00000
|
|
150 6PZ 0.00416 0.00208 0.00208 0.00000
|
|
151 7PX 0.00976 0.00488 0.00488 0.00000
|
|
152 7PY 0.00512 0.00256 0.00256 0.00000
|
|
153 7PZ 0.00484 0.00242 0.00242 0.00000
|
|
154 8D 0 0.00004 0.00002 0.00002 0.00000
|
|
155 8D+1 0.00002 0.00001 0.00001 0.00000
|
|
156 8D-1 0.00018 0.00009 0.00009 0.00000
|
|
157 8D+2 0.00012 0.00006 0.00006 0.00000
|
|
158 8D-2 0.00005 0.00002 0.00002 0.00000
|
|
159 9D 0 0.00053 0.00026 0.00026 0.00000
|
|
160 9D+1 0.00064 0.00032 0.00032 0.00000
|
|
161 9D-1 0.00050 0.00025 0.00025 0.00000
|
|
162 9D+2 0.00033 0.00017 0.00017 0.00000
|
|
163 9D-2 0.00082 0.00041 0.00041 0.00000
|
|
164 10F 0 0.00002 0.00001 0.00001 0.00000
|
|
165 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
166 10F-1 0.00002 0.00001 0.00001 0.00000
|
|
167 10F+2 0.00005 0.00002 0.00002 0.00000
|
|
168 10F-2 0.00004 0.00002 0.00002 0.00000
|
|
169 10F+3 0.00004 0.00002 0.00002 0.00000
|
|
170 10F-3 0.00002 0.00001 0.00001 0.00000
|
|
171 5 H 1S 0.06845 0.03423 0.03423 0.00000
|
|
172 2S 0.31007 0.15504 0.15504 0.00000
|
|
173 3S 0.39781 0.19890 0.19890 0.00000
|
|
174 4S 0.06455 0.03228 0.03228 0.00000
|
|
175 5PX 0.00023 0.00011 0.00011 0.00000
|
|
176 5PY 0.00119 0.00060 0.00060 0.00000
|
|
177 5PZ 0.00056 0.00028 0.00028 0.00000
|
|
178 6PX 0.00242 0.00121 0.00121 0.00000
|
|
179 6PY 0.00810 0.00405 0.00405 0.00000
|
|
180 6PZ 0.00416 0.00208 0.00208 0.00000
|
|
181 7PX 0.00976 0.00488 0.00488 0.00000
|
|
182 7PY 0.00512 0.00256 0.00256 0.00000
|
|
183 7PZ 0.00484 0.00242 0.00242 0.00000
|
|
184 8D 0 0.00004 0.00002 0.00002 0.00000
|
|
185 8D+1 0.00002 0.00001 0.00001 0.00000
|
|
186 8D-1 0.00018 0.00009 0.00009 0.00000
|
|
187 8D+2 0.00012 0.00006 0.00006 0.00000
|
|
188 8D-2 0.00005 0.00002 0.00002 0.00000
|
|
189 9D 0 0.00053 0.00026 0.00026 0.00000
|
|
190 9D+1 0.00064 0.00032 0.00032 0.00000
|
|
191 9D-1 0.00050 0.00025 0.00025 0.00000
|
|
192 9D+2 0.00033 0.00017 0.00017 0.00000
|
|
193 9D-2 0.00082 0.00041 0.00041 0.00000
|
|
194 10F 0 0.00002 0.00001 0.00001 0.00000
|
|
195 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
196 10F-1 0.00002 0.00001 0.00001 0.00000
|
|
197 10F+2 0.00005 0.00002 0.00002 0.00000
|
|
198 10F-2 0.00004 0.00002 0.00002 0.00000
|
|
199 10F+3 0.00004 0.00002 0.00002 0.00000
|
|
200 10F-3 0.00002 0.00001 0.00001 0.00000
|
|
201 6 H 1S 0.06845 0.03423 0.03423 0.00000
|
|
202 2S 0.31007 0.15504 0.15504 0.00000
|
|
203 3S 0.39781 0.19890 0.19890 0.00000
|
|
204 4S 0.06455 0.03228 0.03228 0.00000
|
|
205 5PX 0.00023 0.00011 0.00011 0.00000
|
|
206 5PY 0.00119 0.00060 0.00060 0.00000
|
|
207 5PZ 0.00056 0.00028 0.00028 0.00000
|
|
208 6PX 0.00242 0.00121 0.00121 0.00000
|
|
209 6PY 0.00810 0.00405 0.00405 0.00000
|
|
210 6PZ 0.00416 0.00208 0.00208 0.00000
|
|
211 7PX 0.00976 0.00488 0.00488 0.00000
|
|
212 7PY 0.00512 0.00256 0.00256 0.00000
|
|
213 7PZ 0.00484 0.00242 0.00242 0.00000
|
|
214 8D 0 0.00004 0.00002 0.00002 0.00000
|
|
215 8D+1 0.00002 0.00001 0.00001 0.00000
|
|
216 8D-1 0.00018 0.00009 0.00009 0.00000
|
|
217 8D+2 0.00012 0.00006 0.00006 0.00000
|
|
218 8D-2 0.00005 0.00002 0.00002 0.00000
|
|
219 9D 0 0.00053 0.00026 0.00026 0.00000
|
|
220 9D+1 0.00064 0.00032 0.00032 0.00000
|
|
221 9D-1 0.00050 0.00025 0.00025 0.00000
|
|
222 9D+2 0.00033 0.00017 0.00017 0.00000
|
|
223 9D-2 0.00082 0.00041 0.00041 0.00000
|
|
224 10F 0 0.00002 0.00001 0.00001 0.00000
|
|
225 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
226 10F-1 0.00002 0.00001 0.00001 0.00000
|
|
227 10F+2 0.00005 0.00002 0.00002 0.00000
|
|
228 10F-2 0.00004 0.00002 0.00002 0.00000
|
|
229 10F+3 0.00004 0.00002 0.00002 0.00000
|
|
230 10F-3 0.00002 0.00001 0.00001 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4 5 6
|
|
1 C 4.786179 0.658094 0.431876 0.431876 -0.034701 -0.034701
|
|
2 C 0.658094 4.786179 -0.034701 -0.034701 0.431876 0.431876
|
|
3 H 0.431876 -0.034701 0.517505 -0.033327 -0.005881 0.005216
|
|
4 H 0.431876 -0.034701 -0.033327 0.517505 0.005216 -0.005881
|
|
5 H -0.034701 0.431876 -0.005881 0.005216 0.517505 -0.033327
|
|
6 H -0.034701 0.431876 0.005216 -0.005881 -0.033327 0.517505
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4 5 6
|
|
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C -0.238623 0.000000
|
|
2 C -0.238623 0.000000
|
|
3 H 0.119311 0.000000
|
|
4 H 0.119311 0.000000
|
|
5 H 0.119311 0.000000
|
|
6 H 0.119311 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C 0.000000 0.000000
|
|
2 C 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 82.9855
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -15.9618 YY= -12.4197 ZZ= -12.0936
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -2.4701 YY= 1.0720 ZZ= 1.3981
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -19.9400 YYYY= -26.8416 ZZZZ= -67.8270 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -8.5896 XXZZ= -15.5745 YYZZ= -13.0425
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 3.340560446093D+01 E-N=-2.481003205731D+02 KE= 7.794841488117D+01
|
|
Symmetry AG KE= 3.756849626158D+01
|
|
Symmetry B1G KE=-2.985877101499D-22
|
|
Symmetry B2G KE= 3.716705276323D-20
|
|
Symmetry B3G KE= 2.089679680422D+00
|
|
Symmetry AU KE=-1.259027980252D-21
|
|
Symmetry B1U KE= 3.451777458793D+01
|
|
Symmetry B2U KE= 1.856350282090D+00
|
|
Symmetry B3U KE= 1.916114069148D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (AG)--O -11.230056 16.012153
|
|
2 (B1U)--O -11.228286 16.031214
|
|
3 (AG)--O -1.034234 1.493149
|
|
4 (B1U)--O -0.791869 1.227674
|
|
5 (B2U)--O -0.641075 0.928175
|
|
6 (AG)--O -0.590324 1.278946
|
|
7 (B3G)--O -0.504328 1.044840
|
|
8 (B3U)--O -0.378553 0.958057
|
|
9 (AG)--V 0.130920 0.321076
|
|
10 (B2G)--V 0.142497 0.786346
|
|
11 (B1U)--V 0.152083 0.341869
|
|
12 (B2U)--V 0.162734 0.334571
|
|
13 (B3G)--V 0.201958 0.315757
|
|
14 (AG)--V 0.282412 0.413589
|
|
15 (B1U)--V 0.302035 0.380751
|
|
16 (B3U)--V 0.331622 0.663041
|
|
17 (B2U)--V 0.369002 0.567746
|
|
18 (AG)--V 0.376637 0.588509
|
|
19 (B2G)--V 0.438286 1.098887
|
|
20 (B1U)--V 0.469066 0.635914
|
|
21 (B2U)--V 0.478647 1.052351
|
|
22 (AG)--V 0.495980 1.136801
|
|
23 (B1G)--V 0.513759 0.688503
|
|
24 (B1U)--V 0.523381 1.324515
|
|
25 (B3G)--V 0.558183 0.950362
|
|
26 (B1U)--V 0.652229 1.295935
|
|
27 (AU)--V 0.661048 0.805498
|
|
28 (B3U)--V 0.703566 0.876868
|
|
29 (B3G)--V 0.725755 1.112019
|
|
30 (AG)--V 0.773187 1.015188
|
|
31 (B2U)--V 0.799984 1.008587
|
|
32 (B3G)--V 0.851959 1.002474
|
|
33 (AG)--V 0.856100 1.069457
|
|
34 (B3U)--V 0.901869 1.033753
|
|
35 (B2G)--V 0.920334 1.192170
|
|
36 (B1G)--V 0.948864 1.020967
|
|
37 (B2G)--V 0.978977 1.129826
|
|
38 (B2U)--V 1.016985 1.323718
|
|
39 (B1U)--V 1.032903 1.853482
|
|
40 (B1U)--V 1.112155 1.441044
|
|
41 (B2U)--V 1.119585 1.466247
|
|
42 (AG)--V 1.143966 1.805219
|
|
43 (AG)--V 1.170952 1.305713
|
|
44 (B1U)--V 1.185574 2.132127
|
|
45 (B3G)--V 1.212102 1.947588
|
|
46 (B1U)--V 1.223893 1.578697
|
|
47 (AU)--V 1.261489 1.355908
|
|
48 (AG)--V 1.399545 2.141572
|
|
49 (B3G)--V 1.473427 1.643241
|
|
50 (B3U)--V 1.527094 2.684306
|
|
51 (B1U)--V 1.676401 2.345329
|
|
52 (B2G)--V 1.686335 2.786558
|
|
53 (B2U)--V 1.714743 1.993400
|
|
54 (B3G)--V 1.734507 2.164286
|
|
55 (AG)--V 1.749960 2.254338
|
|
56 (B2U)--V 1.754208 2.607594
|
|
57 (B1G)--V 1.852695 2.336798
|
|
58 (B3U)--V 1.871548 2.510765
|
|
59 (AG)--V 1.931004 2.328541
|
|
60 (B2U)--V 1.981622 2.428701
|
|
61 (B1U)--V 1.993145 3.002916
|
|
62 (B3U)--V 2.005852 2.245218
|
|
63 (B3G)--V 2.033327 2.598555
|
|
64 (AU)--V 2.044752 2.453525
|
|
65 (AG)--V 2.048018 2.631379
|
|
66 (B2G)--V 2.106880 2.464942
|
|
67 (B1G)--V 2.108728 2.374558
|
|
68 (B3G)--V 2.160902 2.584250
|
|
69 (B2U)--V 2.228730 2.655495
|
|
70 (AU)--V 2.255664 2.428338
|
|
71 (B1U)--V 2.269507 2.559321
|
|
72 (B2G)--V 2.303204 2.558458
|
|
73 (B3U)--V 2.360458 2.578433
|
|
74 (AG)--V 2.362802 3.374831
|
|
75 (B1U)--V 2.381230 2.829416
|
|
76 (B1G)--V 2.393079 2.552942
|
|
77 (B2U)--V 2.559119 3.090876
|
|
78 (B3U)--V 2.588512 2.824798
|
|
79 (B1U)--V 2.615459 3.933948
|
|
80 (B3G)--V 2.637968 3.127019
|
|
81 (AU)--V 2.639904 2.952979
|
|
82 (AG)--V 2.653991 3.153522
|
|
83 (B2G)--V 2.659996 2.827691
|
|
84 (AG)--V 2.678061 3.134198
|
|
85 (B3G)--V 2.685615 2.909599
|
|
86 (B2U)--V 2.789761 2.945369
|
|
87 (B1G)--V 2.801888 2.983327
|
|
88 (B1U)--V 2.827326 3.144377
|
|
89 (AG)--V 2.901179 3.321325
|
|
90 (B1U)--V 2.951201 3.337434
|
|
91 (B3G)--V 2.994369 3.221557
|
|
92 (B2G)--V 3.031306 3.310984
|
|
93 (B3U)--V 3.074691 3.380165
|
|
94 (B2U)--V 3.197186 3.576983
|
|
95 (B2U)--V 3.228951 3.560528
|
|
96 (B1U)--V 3.261864 4.130730
|
|
97 (B3U)--V 3.333057 3.763364
|
|
98 (B2G)--V 3.336274 3.848766
|
|
99 (AG)--V 3.381181 4.166763
|
|
100 (AU)--V 3.409370 3.683831
|
|
101 (B3G)--V 3.639654 4.266293
|
|
102 (B1G)--V 3.666339 4.073295
|
|
103 (B1U)--V 3.731694 4.790757
|
|
104 (B2U)--V 3.775385 4.975983
|
|
105 (AG)--V 3.799553 4.413620
|
|
106 (B3G)--V 3.801218 4.306673
|
|
107 (AG)--V 3.819952 4.951773
|
|
108 (AU)--V 3.863533 4.144673
|
|
109 (B1U)--V 3.934542 4.820742
|
|
110 (B2G)--V 4.028221 4.503627
|
|
111 (B1U)--V 4.105171 4.774190
|
|
112 (B3G)--V 4.113243 4.809926
|
|
113 (AG)--V 4.114886 5.512120
|
|
114 (B1U)--V 4.506454 5.164903
|
|
115 (B2U)--V 4.556061 4.977863
|
|
116 (B3G)--V 4.613923 5.289074
|
|
117 (AG)--V 5.167851 5.951185
|
|
118 (B3U)--V 5.188046 6.449159
|
|
119 (B2U)--V 5.229012 5.873728
|
|
120 (B1G)--V 5.339188 5.876126
|
|
121 (B2G)--V 5.344612 7.270664
|
|
122 (AG)--V 5.366763 6.006463
|
|
123 (B3U)--V 5.449321 7.169495
|
|
124 (B1G)--V 5.459023 6.127203
|
|
125 (B2U)--V 5.708649 6.476309
|
|
126 (B1U)--V 5.759057 6.446622
|
|
127 (AU)--V 5.777289 6.516625
|
|
128 (B1G)--V 5.843865 6.552941
|
|
129 (B3G)--V 5.853984 6.920692
|
|
130 (B2G)--V 5.864286 7.130589
|
|
131 (AG)--V 5.873525 7.864639
|
|
132 (B3U)--V 6.009111 7.262070
|
|
133 (AU)--V 6.017539 6.568223
|
|
134 (B3U)--V 6.067774 7.967000
|
|
135 (B1U)--V 6.097225 6.602689
|
|
136 (AG)--V 6.103485 7.052507
|
|
137 (B2U)--V 6.127210 7.212872
|
|
138 (B3G)--V 6.153058 6.679910
|
|
139 (B2U)--V 6.229501 7.112432
|
|
140 (B2G)--V 6.236488 7.458598
|
|
141 (AU)--V 6.279695 6.750094
|
|
142 (B2U)--V 6.319991 7.261363
|
|
143 (AG)--V 6.324114 8.088352
|
|
144 (B3G)--V 6.325792 7.770477
|
|
145 (B1G)--V 6.339983 6.685376
|
|
146 (B2G)--V 6.349653 7.007729
|
|
147 (B3U)--V 6.433681 7.157631
|
|
148 (B1U)--V 6.434352 7.802499
|
|
149 (B3U)--V 6.525743 7.418872
|
|
150 (B3G)--V 6.556634 7.795857
|
|
151 (B1U)--V 6.595666 7.863916
|
|
152 (AG)--V 6.613623 7.710132
|
|
153 (B2U)--V 6.709625 7.322270
|
|
154 (AG)--V 6.720148 7.391280
|
|
155 (AU)--V 6.737811 7.691640
|
|
156 (B3G)--V 6.790191 7.621902
|
|
157 (B2G)--V 6.807527 8.179639
|
|
158 (B1U)--V 6.888135 7.801396
|
|
159 (AG)--V 6.922586 8.508175
|
|
160 (B2U)--V 7.013857 9.856000
|
|
161 (B1G)--V 7.065866 8.536271
|
|
162 (B1U)--V 7.156381 8.412835
|
|
163 (B3U)--V 7.178883 8.269054
|
|
164 (B3G)--V 7.293418 8.439356
|
|
165 (AU)--V 7.307968 8.360475
|
|
166 (B1U)--V 7.352362 8.339801
|
|
167 (B2G)--V 7.385976 8.728165
|
|
168 (B2G)--V 7.715067 8.204857
|
|
169 (B3U)--V 7.719658 8.617197
|
|
170 (B2U)--V 7.725045 8.353051
|
|
171 (AG)--V 7.757496 8.454382
|
|
172 (B1G)--V 7.777386 8.408685
|
|
173 (B3G)--V 7.789996 8.745597
|
|
174 (B1U)--V 7.791567 9.427777
|
|
175 (AG)--V 7.857453 8.939846
|
|
176 (AU)--V 7.860113 8.506400
|
|
177 (B3U)--V 7.891780 8.647699
|
|
178 (B1U)--V 7.923715 8.440969
|
|
179 (B1G)--V 7.947060 8.499061
|
|
180 (B2G)--V 7.971050 8.686281
|
|
181 (B1U)--V 7.993442 8.921749
|
|
182 (B3G)--V 8.052701 8.848298
|
|
183 (B2U)--V 8.110170 8.944821
|
|
184 (AG)--V 8.188603 8.781871
|
|
185 (B3G)--V 8.371252 9.301896
|
|
186 (AU)--V 8.383625 8.959257
|
|
187 (B2U)--V 8.393154 8.995702
|
|
188 (AG)--V 8.497391 9.084152
|
|
189 (B1U)--V 8.538204 9.124122
|
|
190 (B3U)--V 8.560727 9.066148
|
|
191 (B1G)--V 8.586967 9.107347
|
|
192 (B2G)--V 8.597678 9.091099
|
|
193 (B3G)--V 8.678742 9.422091
|
|
194 (B1U)--V 8.711410 9.472417
|
|
195 (B1G)--V 8.769948 9.341856
|
|
196 (B2U)--V 8.798108 9.356112
|
|
197 (AG)--V 8.835096 11.273758
|
|
198 (B3U)--V 8.933952 9.627091
|
|
199 (AU)--V 8.939786 9.506384
|
|
200 (B2U)--V 8.993680 10.668853
|
|
201 (AG)--V 8.994668 10.320973
|
|
202 (B3G)--V 9.036849 10.173018
|
|
203 (B2G)--V 9.056067 10.879454
|
|
204 (B2G)--V 9.306731 9.995610
|
|
205 (B1U)--V 9.321589 11.829414
|
|
206 (B3G)--V 9.361750 10.206899
|
|
207 (AU)--V 9.376719 9.934167
|
|
208 (B1U)--V 9.521809 11.457096
|
|
209 (AG)--V 9.532648 10.644950
|
|
210 (B2U)--V 9.569659 10.510541
|
|
211 (B1U)--V 9.846987 10.948832
|
|
212 (B3U)--V 10.102005 11.409114
|
|
213 (B1G)--V 10.170262 10.935575
|
|
214 (B2U)--V 10.201777 11.373097
|
|
215 (AG)--V 10.239205 11.091376
|
|
216 (B3G)--V 10.372393 11.566700
|
|
217 (AU)--V 10.391660 11.117844
|
|
218 (B1U)--V 10.485266 11.683514
|
|
219 (AG)--V 10.566676 12.030112
|
|
220 (B2G)--V 10.576329 11.756182
|
|
221 (B3G)--V 10.788049 11.987060
|
|
222 (B2U)--V 11.139141 12.203194
|
|
223 (B3G)--V 11.484934 12.832569
|
|
224 (B1U)--V 11.899701 14.170439
|
|
225 (AG)--V 11.956982 15.149810
|
|
226 (B1U)--V 12.063933 14.796238
|
|
227 (B2U)--V 12.764816 15.745216
|
|
228 (B3G)--V 13.236941 16.369910
|
|
229 (AG)--V 25.464484 56.151162
|
|
230 (B1U)--V 25.477815 56.168876
|
|
Total kinetic energy from orbitals= 7.794841488117D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 C(13) 0.00000 0.00000 0.00000 0.00000
|
|
2 C(13) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
4 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
5 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
6 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
5 Atom 0.000000 0.000000 0.000000
|
|
6 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
5 Atom 0.000000 0.000000 0.000000
|
|
6 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Mar 29 17:04:16 2019, MaxMem= 33554432 cpu: 0.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC\CC-pVQZ\C2H4\LOOS\29-Mar-2019\0\\
|
|
#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,1\C\C,1,1.32718886\H,1,1.
|
|
08577456,2,121.95017938\H,1,1.08577456,2,121.95017938,3,180.,0\H,2,1.0
|
|
8577456,1,121.95017938,3,0.,0\H,2,1.08577456,1,121.95017938,3,180.,0\\
|
|
Version=ES64L-G09RevD.01\State=1-AG\HF=-78.0690739\MP2=-78.4251102\MP3
|
|
=-78.4437773\PUHF=-78.0690739\PMP2-0=-78.4251102\MP4SDQ=-78.4452601\CC
|
|
SD=-78.4453633\CCSD(T)=-78.4616194\RMSD=7.987e-09\PG=D02H [C2"(C1.C1),
|
|
SG(H4)]\\@
|
|
|
|
|
|
IN-LAWS ARE LIKE SEEDS. YOU DON'T NEED THEM
|
|
BUT THEY COME WITH THE TOMATO.
|
|
Job cpu time: 0 days 0 hours 52 minutes 29.0 seconds.
|
|
File lengths (MBytes): RWF= 709 Int= 0 D2E= 0 Chk= 5 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Mar 29 17:04:16 2019.
|